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 3ilz_1_A DATA FIRST_RESID 144 DATA SEQUENCE GSHMEEMIRS LQQRPEPTPE EWDLIHIATE AHRSTNAQGS HWKQRRKFLP DATA SEQUENCE DDIGQSPIVS MPDGDKVDLE AFSEFTKIIT PAITRVVDFA KKLPMFSELP DATA SEQUENCE XEDQIILLKG CCMEIMSLRA AVRYDPESDT LTLSGEMAVK REQLKNGGLG DATA SEQUENCE VVSDAIFELG KSLSAFNLDD TEVALLQAVL LMSTDRSGLL XVDKIEKSQE DATA SEQUENCE AYLLAFEHYV NHRKHNIPHF WPKLLMKVTD LRMIGAXHAS RFLHMKVEXP DATA SEQUENCE TELFPPLFLE VFEDQEV 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 144 G HA2 0.000 nan 3.960 nan 0.000 0.244 144 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 144 G C 0.000 174.840 174.900 -0.100 0.000 0.946 144 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 145 S N -1.016 114.630 115.700 -0.090 0.000 2.598 145 S HA 0.177 4.648 4.470 0.002 0.000 0.256 145 S C 1.092 175.620 174.600 -0.119 0.000 1.350 145 S CA 1.000 59.121 58.200 -0.131 0.000 0.984 145 S CB 0.485 63.652 63.200 -0.054 0.000 0.930 145 S HN 0.654 nan 8.310 nan 0.000 0.577 146 H N 0.159 119.227 119.070 -0.003 0.000 2.353 146 H HA -0.007 4.550 4.556 0.002 0.000 0.300 146 H C 2.091 177.417 175.328 -0.004 0.000 1.090 146 H CA 2.268 58.314 56.048 -0.003 0.000 1.327 146 H CB -0.217 29.543 29.762 -0.004 0.000 1.383 146 H HN 0.464 nan 8.280 nan 0.000 0.508 147 M N 0.181 119.849 119.600 0.114 0.000 2.117 147 M HA -0.174 4.308 4.480 0.002 0.000 0.262 147 M C 2.011 178.332 176.300 0.035 0.000 1.065 147 M CA 1.569 56.904 55.300 0.059 0.000 1.114 147 M CB -0.123 32.500 32.600 0.039 0.000 1.361 147 M HN 0.348 nan 8.290 nan 0.000 0.408 148 E N 0.047 120.260 120.200 0.022 0.000 2.058 148 E HA -0.198 4.153 4.350 0.002 0.000 0.194 148 E C 2.031 178.639 176.600 0.012 0.000 0.997 148 E CA 1.074 57.480 56.400 0.010 0.000 0.801 148 E CB -0.054 29.644 29.700 -0.003 0.000 0.746 148 E HN 0.430 nan 8.360 nan 0.000 0.450 149 E N 0.299 120.508 120.200 0.015 0.000 2.077 149 E HA -0.181 4.171 4.350 0.002 0.000 0.193 149 E C 2.122 178.737 176.600 0.024 0.000 0.989 149 E CA 0.999 57.410 56.400 0.018 0.000 0.800 149 E CB -0.166 29.549 29.700 0.025 0.000 0.746 149 E HN 0.365 nan 8.360 nan 0.000 0.452 150 M N 0.171 119.791 119.600 0.034 0.000 2.108 150 M HA -0.163 4.319 4.480 0.002 0.000 0.261 150 M C 2.216 178.523 176.300 0.013 0.000 1.066 150 M CA 1.112 56.427 55.300 0.024 0.000 1.107 150 M CB -0.148 32.468 32.600 0.026 0.000 1.356 150 M HN 0.063 nan 8.290 nan 0.000 0.406 151 I N -0.032 120.545 120.570 0.013 0.000 2.394 151 I HA -0.201 3.970 4.170 0.002 0.000 0.251 151 I C 1.880 178.002 176.117 0.008 0.000 1.136 151 I CA 1.527 62.833 61.300 0.009 0.000 1.425 151 I CB -0.820 37.187 38.000 0.012 0.000 1.079 151 I HN 0.312 nan 8.210 nan 0.000 0.425 152 R N 0.236 120.742 120.500 0.010 0.000 2.334 152 R HA 0.042 4.383 4.340 0.002 0.000 0.220 152 R C 2.215 178.515 176.300 0.000 0.000 0.917 152 R CA 0.575 56.680 56.100 0.008 0.000 1.073 152 R CB 0.013 30.319 30.300 0.009 0.000 1.056 152 R HN 0.367 nan 8.270 nan 0.000 0.506 153 S N 1.039 116.738 115.700 -0.000 0.000 2.380 153 S HA -0.170 4.301 4.470 0.002 0.000 0.229 153 S C 1.599 176.194 174.600 -0.009 0.000 1.043 153 S CA 1.173 59.372 58.200 -0.003 0.000 1.038 153 S CB -0.164 63.035 63.200 -0.002 0.000 0.872 153 S HN 0.356 nan 8.310 nan 0.000 0.456 154 L N 0.492 121.705 121.223 -0.016 0.000 2.700 154 L HA 0.339 4.680 4.340 0.002 0.000 0.234 154 L C 0.171 177.023 176.870 -0.030 0.000 1.156 154 L CA -0.236 54.590 54.840 -0.025 0.000 0.946 154 L CB 0.092 42.131 42.059 -0.033 0.000 1.216 154 L HN 0.230 nan 8.230 nan 0.000 0.493 155 Q N 0.527 120.314 119.800 -0.022 0.000 2.241 155 Q HA 0.232 4.574 4.340 0.002 0.000 0.254 155 Q C 0.396 176.386 176.000 -0.016 0.000 0.917 155 Q CA -0.097 55.692 55.803 -0.022 0.000 0.919 155 Q CB 1.977 30.709 28.738 -0.011 0.000 1.237 155 Q HN 0.171 nan 8.270 nan 0.000 0.434 156 Q N 1.591 121.381 119.800 -0.017 0.000 2.389 156 Q HA 0.174 4.516 4.340 0.002 0.000 0.201 156 Q C 0.024 176.014 176.000 -0.016 0.000 0.956 156 Q CA 0.614 56.410 55.803 -0.012 0.000 0.871 156 Q CB 0.261 28.994 28.738 -0.007 0.000 0.990 156 Q HN 0.429 nan 8.270 nan 0.000 0.554 157 R N 1.846 122.335 120.500 -0.018 0.000 2.560 157 R HA 0.326 4.668 4.340 0.002 0.000 0.270 157 R C -2.346 173.921 176.300 -0.054 0.000 1.074 157 R CA -1.869 54.217 56.100 -0.023 0.000 1.140 157 R CB -0.441 29.853 30.300 -0.010 0.000 1.073 157 R HN -0.007 nan 8.270 nan 0.000 0.527 158 P HA -0.072 nan 4.420 nan 0.000 0.263 158 P C -0.624 176.500 177.300 -0.295 0.000 1.195 158 P CA 0.593 63.545 63.100 -0.248 0.000 0.762 158 P CB 0.490 31.963 31.700 -0.378 0.000 0.799 159 E N 4.596 124.666 120.200 -0.218 0.000 2.314 159 E HA 0.285 4.636 4.350 0.002 0.000 0.262 159 E C -2.165 174.299 176.600 -0.227 0.000 1.093 159 E CA -1.997 54.347 56.400 -0.093 0.000 0.908 159 E CB -0.198 29.558 29.700 0.093 0.000 1.091 159 E HN 0.272 nan 8.360 nan 0.000 0.425 160 P HA -0.026 nan 4.420 nan 0.000 0.268 160 P C -0.149 177.061 177.300 -0.150 0.000 1.205 160 P CA 0.206 63.094 63.100 -0.354 0.000 0.771 160 P CB 0.272 31.255 31.700 -1.195 0.000 0.858 161 T N 0.935 115.458 114.554 -0.052 0.000 2.766 161 T HA 0.185 4.536 4.350 0.002 0.000 0.295 161 T C -1.805 172.996 174.700 0.168 0.000 1.024 161 T CA -1.489 60.647 62.100 0.059 0.000 1.018 161 T CB -0.169 68.722 68.868 0.038 0.000 1.002 161 T HN 0.165 nan 8.240 nan 0.000 0.532 162 P HA -0.064 nan 4.420 nan 0.000 0.216 162 P C 1.478 178.881 177.300 0.171 0.000 1.150 162 P CA 1.042 64.279 63.100 0.229 0.000 0.837 162 P CB 0.059 31.833 31.700 0.124 0.000 0.786 163 E N 0.234 120.491 120.200 0.094 0.000 2.077 163 E HA -0.228 4.124 4.350 0.002 0.000 0.193 163 E C 1.812 178.435 176.600 0.039 0.000 0.989 163 E CA 1.199 57.631 56.400 0.054 0.000 0.800 163 E CB -0.262 29.451 29.700 0.021 0.000 0.746 163 E HN 0.258 nan 8.360 nan 0.000 0.452 164 E N -0.438 119.768 120.200 0.010 0.000 2.110 164 E HA -0.190 4.161 4.350 0.002 0.000 0.193 164 E C 1.748 178.315 176.600 -0.054 0.000 0.988 164 E CA 1.146 57.508 56.400 -0.064 0.000 0.804 164 E CB -0.220 29.415 29.700 -0.109 0.000 0.745 164 E HN 0.457 nan 8.360 nan 0.000 0.458 165 W N 1.586 122.908 121.300 0.037 0.000 2.342 165 W HA -0.185 4.476 4.660 0.002 0.000 0.297 165 W C 1.957 178.507 176.519 0.051 0.000 1.213 165 W CA 0.602 57.968 57.345 0.035 0.000 1.251 165 W CB 0.017 29.480 29.460 0.005 0.000 1.136 165 W HN 0.070 nan 8.180 nan 0.000 0.526 166 D N -0.129 120.427 120.400 0.260 0.000 2.097 166 D HA -0.176 4.466 4.640 0.002 0.000 0.195 166 D C 2.068 178.464 176.300 0.160 0.000 0.989 166 D CA 1.207 55.323 54.000 0.192 0.000 0.827 166 D CB -0.856 40.014 40.800 0.117 0.000 0.966 166 D HN 0.063 nan 8.370 nan 0.000 0.456 167 L N 0.910 122.180 121.223 0.078 0.000 2.042 167 L HA -0.141 4.200 4.340 0.002 0.000 0.210 167 L C 2.260 179.188 176.870 0.097 0.000 1.076 167 L CA 1.278 56.134 54.840 0.026 0.000 0.749 167 L CB -0.397 41.592 42.059 -0.117 0.000 0.893 167 L HN 0.004 nan 8.230 nan 0.000 0.432 168 I N -1.572 119.048 120.570 0.084 0.000 2.179 168 I HA -0.349 3.822 4.170 0.002 0.000 0.242 168 I C 2.511 178.700 176.117 0.119 0.000 1.088 168 I CA 1.528 62.857 61.300 0.048 0.000 1.357 168 I CB -0.430 37.547 38.000 -0.039 0.000 1.051 168 I HN 0.414 nan 8.210 nan 0.000 0.409 169 H N 1.171 120.316 119.070 0.125 0.000 2.319 169 H HA -0.181 4.377 4.556 0.002 0.000 0.299 169 H C 2.110 177.483 175.328 0.074 0.000 1.092 169 H CA 1.944 58.057 56.048 0.109 0.000 1.302 169 H CB 0.018 29.850 29.762 0.116 0.000 1.373 169 H HN 0.087 nan 8.280 nan 0.000 0.497 170 I N 0.677 121.239 120.570 -0.014 0.000 2.179 170 I HA -0.212 3.960 4.170 0.002 0.000 0.242 170 I C 2.676 178.759 176.117 -0.057 0.000 1.088 170 I CA 1.404 62.657 61.300 -0.077 0.000 1.357 170 I CB -1.732 36.279 38.000 0.018 0.000 1.051 170 I HN 0.460 nan 8.210 nan 0.000 0.409 171 A N 0.273 123.106 122.820 0.022 0.000 1.898 171 A HA -0.169 4.152 4.320 0.002 0.000 0.216 171 A C 2.420 180.053 177.584 0.082 0.000 1.181 171 A CA 2.227 54.293 52.037 0.048 0.000 0.620 171 A CB -1.038 18.009 19.000 0.080 0.000 0.819 171 A HN 0.410 nan 8.150 nan 0.000 0.442 172 T N 0.133 114.693 114.554 0.010 0.000 2.684 172 T HA -0.122 4.229 4.350 0.002 0.000 0.267 172 T C 1.800 176.517 174.700 0.029 0.000 1.036 172 T CA 1.579 63.693 62.100 0.023 0.000 1.148 172 T CB -0.226 68.642 68.868 0.000 0.000 0.863 172 T HN 0.459 nan 8.240 nan 0.000 0.436 173 E N 1.177 121.328 120.200 -0.081 0.000 2.107 173 E HA 0.057 4.408 4.350 0.002 0.000 0.191 173 E C 2.541 179.131 176.600 -0.017 0.000 0.982 173 E CA 0.943 57.287 56.400 -0.093 0.000 0.809 173 E CB -0.608 28.956 29.700 -0.227 0.000 0.756 173 E HN 0.507 nan 8.360 nan 0.000 0.459 174 A N 1.059 123.890 122.820 0.019 0.000 1.908 174 A HA -0.255 4.066 4.320 0.002 0.000 0.218 174 A C 2.121 179.883 177.584 0.296 0.000 1.181 174 A CA 2.133 54.216 52.037 0.077 0.000 0.627 174 A CB -0.760 18.190 19.000 -0.084 0.000 0.818 174 A HN 0.336 nan 8.150 nan 0.000 0.445 175 H N -0.414 118.803 119.070 0.246 0.000 2.326 175 H HA 0.021 4.579 4.556 0.002 0.000 0.301 175 H C 2.214 177.531 175.328 -0.019 0.000 1.081 175 H CA 1.931 58.020 56.048 0.068 0.000 1.334 175 H CB -0.200 29.503 29.762 -0.098 0.000 1.385 175 H HN 0.421 nan 8.280 nan 0.000 0.504 176 R N -0.125 120.281 120.500 -0.158 0.000 2.091 176 R HA -0.102 4.239 4.340 0.002 0.000 0.238 176 R C 2.483 178.686 176.300 -0.163 0.000 1.136 176 R CA 1.616 57.581 56.100 -0.225 0.000 0.959 176 R CB -0.253 29.993 30.300 -0.090 0.000 0.856 176 R HN 0.509 nan 8.270 nan 0.000 0.437 177 S N -0.577 115.075 115.700 -0.080 0.000 2.555 177 S HA -0.061 4.411 4.470 0.002 0.000 0.230 177 S C 1.492 176.060 174.600 -0.052 0.000 0.978 177 S CA 1.138 59.306 58.200 -0.053 0.000 0.934 177 S CB 0.067 63.251 63.200 -0.027 0.000 0.766 177 S HN 0.423 nan 8.310 nan 0.000 0.533 178 T N -1.070 113.443 114.554 -0.068 0.000 3.091 178 T HA 0.254 4.605 4.350 0.002 0.000 0.277 178 T C 0.644 175.274 174.700 -0.117 0.000 0.996 178 T CA -0.075 61.996 62.100 -0.048 0.000 0.897 178 T CB -1.004 67.891 68.868 0.046 0.000 1.109 178 T HN 0.710 nan 8.240 nan 0.000 0.534 179 N N 1.087 119.654 118.700 -0.222 0.000 2.235 179 N HA 0.403 5.144 4.740 0.002 0.000 0.209 179 N C 1.038 176.434 175.510 -0.190 0.000 1.122 179 N CA -0.096 52.792 53.050 -0.270 0.000 0.845 179 N CB 0.016 38.177 38.487 -0.543 0.000 1.004 179 N HN 0.369 nan 8.380 nan 0.000 0.499 180 A N 0.386 123.129 122.820 -0.129 0.000 2.640 180 A HA -0.280 4.041 4.320 0.002 0.000 0.300 180 A C -0.037 177.504 177.584 -0.072 0.000 1.499 180 A CA 1.050 53.037 52.037 -0.082 0.000 0.759 180 A CB -1.913 17.044 19.000 -0.071 0.000 1.048 180 A HN 0.766 nan 8.150 nan 0.000 0.450 181 Q N -1.014 118.739 119.800 -0.079 0.000 2.295 181 Q HA 0.508 4.849 4.340 0.002 0.000 0.259 181 Q C 0.919 176.921 176.000 0.004 0.000 0.966 181 Q CA 0.115 55.897 55.803 -0.036 0.000 0.763 181 Q CB 1.290 29.945 28.738 -0.139 0.000 1.283 181 Q HN 0.797 nan 8.270 nan 0.000 0.445 182 G N 0.952 109.793 108.800 0.069 0.000 2.542 182 G HA2 0.048 4.010 3.960 0.002 0.000 0.211 182 G HA3 0.048 4.010 3.960 0.002 0.000 0.211 182 G C 0.535 175.453 174.900 0.029 0.000 1.702 182 G CA 0.823 45.953 45.100 0.052 0.000 0.935 182 G HN 0.576 nan 8.290 nan 0.000 0.509 183 S N -0.711 114.980 115.700 -0.015 0.000 2.882 183 S HA 0.190 4.661 4.470 0.002 0.000 0.258 183 S C -0.250 174.202 174.600 -0.246 0.000 1.081 183 S CA -0.242 57.853 58.200 -0.176 0.000 0.886 183 S CB 0.299 63.286 63.200 -0.355 0.000 0.855 183 S HN 0.528 nan 8.310 nan 0.000 0.467 184 H N 1.609 120.705 119.070 0.043 0.000 2.581 184 H HA 0.348 4.905 4.556 0.002 0.000 0.308 184 H C 0.331 175.690 175.328 0.051 0.000 1.040 184 H CA -0.915 55.124 56.048 -0.015 0.000 1.231 184 H CB 0.243 29.982 29.762 -0.040 0.000 1.396 184 H HN 0.501 nan 8.280 nan 0.000 0.467 185 W N 3.396 124.734 121.300 0.064 0.000 2.901 185 W HA 0.293 4.954 4.660 0.002 0.000 0.281 185 W C 0.827 177.342 176.519 -0.006 0.000 1.167 185 W CA -0.297 57.057 57.345 0.015 0.000 1.506 185 W CB 0.198 29.648 29.460 -0.017 0.000 0.985 185 W HN 0.414 nan 8.180 nan 0.000 0.590 186 K N 1.901 121.800 120.400 -0.836 0.000 2.020 186 K HA -0.169 4.152 4.320 0.002 0.000 0.206 186 K C 2.343 178.739 176.600 -0.340 0.000 1.038 186 K CA 2.066 57.825 56.287 -0.881 0.000 0.947 186 K CB -0.441 31.452 32.500 -1.011 0.000 0.744 186 K HN 0.186 nan 8.250 nan 0.000 0.442 187 Q N 0.353 120.017 119.800 -0.227 0.000 2.297 187 Q HA -0.151 4.191 4.340 0.002 0.000 0.208 187 Q C 1.911 177.865 176.000 -0.077 0.000 0.981 187 Q CA 0.825 56.561 55.803 -0.113 0.000 0.876 187 Q CB -0.135 28.554 28.738 -0.082 0.000 0.921 187 Q HN 0.098 nan 8.270 nan 0.000 0.446 188 R N 0.861 121.324 120.500 -0.062 0.000 2.234 188 R HA 0.042 4.384 4.340 0.002 0.000 0.209 188 R C 1.515 177.803 176.300 -0.020 0.000 1.077 188 R CA 1.003 57.089 56.100 -0.024 0.000 0.866 188 R CB -0.294 30.029 30.300 0.038 0.000 0.764 188 R HN 0.235 nan 8.270 nan 0.000 0.459 189 R N 1.262 121.755 120.500 -0.012 0.000 2.716 189 R HA 0.207 4.549 4.340 0.002 0.000 0.202 189 R C -0.000 176.264 176.300 -0.060 0.000 1.114 189 R CA -0.045 56.044 56.100 -0.019 0.000 1.084 189 R CB 0.032 30.330 30.300 -0.002 0.000 1.282 189 R HN 0.223 nan 8.270 nan 0.000 0.506 190 K N 0.229 120.589 120.400 -0.066 0.000 2.316 190 K HA 0.356 4.678 4.320 0.002 0.000 0.251 190 K C -0.858 175.693 176.600 -0.081 0.000 0.934 190 K CA -0.456 55.818 56.287 -0.022 0.000 0.802 190 K CB 1.203 33.726 32.500 0.038 0.000 1.171 190 K HN 0.143 nan 8.250 nan 0.000 0.426 191 F N 1.855 121.833 119.950 0.047 0.000 2.484 191 F HA 0.105 4.633 4.527 0.002 0.000 0.360 191 F C 0.635 176.471 175.800 0.059 0.000 1.101 191 F CA -0.662 57.374 58.000 0.060 0.000 1.251 191 F CB 0.358 39.388 39.000 0.049 0.000 1.132 191 F HN 0.320 nan 8.300 nan 0.000 0.570 192 L N 6.666 128.029 121.223 0.234 0.000 2.513 192 L HA 0.245 4.587 4.340 0.002 0.000 0.272 192 L C -2.223 174.741 176.870 0.157 0.000 1.187 192 L CA -1.561 53.378 54.840 0.166 0.000 0.895 192 L CB -0.287 41.877 42.059 0.175 0.000 1.147 192 L HN 0.318 nan 8.230 nan 0.000 0.483 193 P HA -0.032 nan 4.420 nan 0.000 0.263 193 P C -0.006 177.329 177.300 0.058 0.000 1.175 193 P CA 0.142 63.283 63.100 0.069 0.000 0.761 193 P CB 0.455 32.178 31.700 0.038 0.000 0.794 194 D N 1.825 122.251 120.400 0.043 0.000 2.228 194 D HA -0.177 4.465 4.640 0.002 0.000 0.203 194 D C 1.108 177.422 176.300 0.023 0.000 0.988 194 D CA 1.401 55.419 54.000 0.030 0.000 0.864 194 D CB -0.234 40.569 40.800 0.005 0.000 0.928 194 D HN 0.559 nan 8.370 nan 0.000 0.469 195 D N -0.226 120.183 120.400 0.016 0.000 2.340 195 D HA -0.040 4.601 4.640 0.002 0.000 0.220 195 D C 0.696 176.998 176.300 0.004 0.000 1.039 195 D CA -0.100 53.905 54.000 0.008 0.000 0.866 195 D CB 0.012 40.814 40.800 0.003 0.000 0.913 195 D HN 0.197 nan 8.370 nan 0.000 0.523 196 I N 0.025 120.598 120.570 0.006 0.000 2.359 196 I HA 0.441 4.612 4.170 0.002 0.000 0.294 196 I C 1.214 177.329 176.117 -0.002 0.000 0.987 196 I CA -0.202 61.089 61.300 -0.015 0.000 1.225 196 I CB 1.787 39.763 38.000 -0.040 0.000 1.366 196 I HN 0.155 nan 8.210 nan 0.000 0.466 197 G N 4.378 113.172 108.800 -0.010 0.000 2.144 197 G HA2 -0.181 3.781 3.960 0.002 0.000 0.218 197 G HA3 -0.181 3.781 3.960 0.002 0.000 0.218 197 G C 0.454 175.377 174.900 0.038 0.000 0.988 197 G CA -0.405 44.708 45.100 0.022 0.000 0.659 197 G HN 0.565 nan 8.290 nan 0.000 0.522 198 Q N -0.085 119.728 119.800 0.023 0.000 2.219 198 Q HA 0.315 4.656 4.340 0.002 0.000 0.209 198 Q C 0.563 176.572 176.000 0.016 0.000 0.854 198 Q CA 0.477 56.293 55.803 0.021 0.000 0.960 198 Q CB 0.828 29.575 28.738 0.015 0.000 1.116 198 Q HN 0.433 nan 8.270 nan 0.000 0.500 199 S N 2.831 118.540 115.700 0.015 0.000 2.112 199 S HA 0.320 4.791 4.470 0.002 0.000 0.151 199 S C -2.616 171.991 174.600 0.012 0.000 1.723 199 S CA -0.917 57.289 58.200 0.009 0.000 1.263 199 S CB 1.082 64.283 63.200 0.002 0.000 1.194 199 S HN 0.059 nan 8.310 nan 0.000 0.419 200 P HA 0.350 nan 4.420 nan 0.000 0.281 200 P C 0.428 177.732 177.300 0.007 0.000 1.286 200 P CA -0.378 62.734 63.100 0.020 0.000 0.772 200 P CB 0.279 31.997 31.700 0.030 0.000 0.862 201 I N 0.013 120.581 120.570 -0.003 0.000 4.442 201 I HA 0.253 4.424 4.170 0.002 0.000 0.331 201 I C -0.415 175.690 176.117 -0.019 0.000 1.364 201 I CA -0.303 60.991 61.300 -0.010 0.000 1.207 201 I CB 0.678 38.671 38.000 -0.011 0.000 1.298 201 I HN -0.159 nan 8.210 nan 0.000 0.463 202 V N 2.192 122.090 119.914 -0.026 0.000 2.407 202 V HA 0.329 4.450 4.120 0.002 0.000 0.278 202 V C 0.674 176.749 176.094 -0.033 0.000 1.037 202 V CA -0.112 62.164 62.300 -0.041 0.000 0.900 202 V CB 1.375 33.155 31.823 -0.072 0.000 0.983 202 V HN 0.281 nan 8.190 nan 0.000 0.459 203 S N 5.998 121.678 115.700 -0.034 0.000 2.576 203 S HA 0.537 5.008 4.470 0.002 0.000 0.276 203 S C -0.151 174.426 174.600 -0.037 0.000 1.339 203 S CA -0.301 57.879 58.200 -0.032 0.000 1.039 203 S CB 0.380 63.559 63.200 -0.036 0.000 0.902 203 S HN 0.547 nan 8.310 nan 0.000 0.516 204 M N 2.603 122.183 119.600 -0.034 0.000 2.518 204 M HA 0.342 4.823 4.480 0.002 0.000 0.300 204 M C -2.056 174.196 176.300 -0.080 0.000 1.175 204 M CA -2.312 52.963 55.300 -0.042 0.000 0.890 204 M CB 1.036 33.644 32.600 0.013 0.000 1.710 204 M HN 0.214 nan 8.290 nan 0.000 0.453 205 P HA -0.173 nan 4.420 nan 0.000 0.217 205 P C 0.525 177.769 177.300 -0.094 0.000 1.148 205 P CA 1.508 64.479 63.100 -0.216 0.000 0.828 205 P CB 0.051 31.431 31.700 -0.534 0.000 0.783 206 D N -2.069 118.313 120.400 -0.029 0.000 2.328 206 D HA 0.080 4.722 4.640 0.002 0.000 0.226 206 D C 1.408 177.713 176.300 0.008 0.000 1.066 206 D CA 0.579 54.587 54.000 0.012 0.000 0.861 206 D CB -0.925 39.908 40.800 0.056 0.000 0.912 206 D HN 0.232 nan 8.370 nan 0.000 0.521 207 G N 0.104 108.902 108.800 -0.005 0.000 2.179 207 G HA2 -0.250 3.711 3.960 0.002 0.000 0.260 207 G HA3 -0.250 3.711 3.960 0.002 0.000 0.260 207 G C -0.356 174.551 174.900 0.011 0.000 0.977 207 G CA 0.156 45.255 45.100 -0.001 0.000 0.641 207 G HN 0.417 nan 8.290 nan 0.000 0.533 208 D N 1.789 122.203 120.400 0.024 0.000 2.411 208 D HA 0.366 5.007 4.640 0.002 0.000 0.225 208 D C 0.893 177.216 176.300 0.038 0.000 1.156 208 D CA 0.098 54.119 54.000 0.036 0.000 0.874 208 D CB 0.758 41.588 40.800 0.051 0.000 1.034 208 D HN 0.384 nan 8.370 nan 0.000 0.502 209 K N 0.474 120.891 120.400 0.028 0.000 2.149 209 K HA 0.403 4.724 4.320 0.002 0.000 0.245 209 K C -0.051 176.572 176.600 0.038 0.000 1.024 209 K CA -0.640 55.660 56.287 0.021 0.000 0.899 209 K CB 1.175 33.680 32.500 0.008 0.000 1.038 209 K HN 0.090 nan 8.250 nan 0.000 0.496 210 V N 1.075 121.001 119.914 0.021 0.000 2.555 210 V HA 0.072 4.193 4.120 0.002 0.000 0.302 210 V C -0.366 175.740 176.094 0.021 0.000 1.038 210 V CA -0.847 61.475 62.300 0.037 0.000 0.887 210 V CB 1.716 33.534 31.823 -0.009 0.000 0.991 210 V HN 0.690 nan 8.190 nan 0.000 0.434 211 D N 3.512 123.944 120.400 0.053 0.000 2.396 211 D HA 0.275 4.917 4.640 0.002 0.000 0.225 211 D C 0.955 177.276 176.300 0.035 0.000 1.121 211 D CA -0.138 53.880 54.000 0.030 0.000 0.853 211 D CB 1.443 42.263 40.800 0.033 0.000 1.043 211 D HN 0.448 nan 8.370 nan 0.000 0.500 212 L N 2.978 124.201 121.223 -0.000 0.000 2.079 212 L HA -0.139 4.203 4.340 0.002 0.000 0.210 212 L C 2.249 179.139 176.870 0.034 0.000 1.081 212 L CA 1.033 55.875 54.840 0.003 0.000 0.752 212 L CB -0.116 41.922 42.059 -0.035 0.000 0.896 212 L HN 0.552 nan 8.230 nan 0.000 0.433 213 E N 0.254 120.449 120.200 -0.008 0.000 2.047 213 E HA -0.229 4.123 4.350 0.002 0.000 0.191 213 E C 2.211 178.745 176.600 -0.109 0.000 0.987 213 E CA 1.178 57.554 56.400 -0.040 0.000 0.799 213 E CB 0.035 29.709 29.700 -0.043 0.000 0.752 213 E HN 0.450 nan 8.360 nan 0.000 0.449 214 A N 0.669 123.402 122.820 -0.145 0.000 1.873 214 A HA -0.159 4.162 4.320 0.002 0.000 0.215 214 A C 2.014 179.272 177.584 -0.543 0.000 1.186 214 A CA 1.200 52.998 52.037 -0.398 0.000 0.616 214 A CB -0.979 17.849 19.000 -0.286 0.000 0.823 214 A HN 0.504 nan 8.150 nan 0.000 0.442 215 F N 1.370 121.156 119.950 -0.273 0.000 2.087 215 F HA -0.255 4.273 4.527 0.002 0.000 0.299 215 F C 2.624 178.336 175.800 -0.146 0.000 1.100 215 F CA 2.211 60.144 58.000 -0.112 0.000 1.226 215 F CB -0.289 38.682 39.000 -0.048 0.000 0.983 215 F HN 0.207 nan 8.300 nan 0.000 0.479 216 S N -0.103 115.617 115.700 0.033 0.000 2.382 216 S HA -0.170 4.302 4.470 0.002 0.000 0.228 216 S C 1.813 176.326 174.600 -0.145 0.000 1.027 216 S CA 1.180 59.359 58.200 -0.034 0.000 0.991 216 S CB -0.329 62.882 63.200 0.019 0.000 0.823 216 S HN 0.410 nan 8.310 nan 0.000 0.469 217 E N 0.861 120.922 120.200 -0.232 0.000 2.110 217 E HA -0.080 4.271 4.350 0.002 0.000 0.193 217 E C 1.705 178.216 176.600 -0.149 0.000 0.988 217 E CA 1.025 57.288 56.400 -0.227 0.000 0.804 217 E CB -0.393 29.115 29.700 -0.321 0.000 0.745 217 E HN 0.645 nan 8.360 nan 0.000 0.458 218 F N 1.068 120.909 119.950 -0.181 0.000 2.163 218 F HA -0.160 4.369 4.527 0.002 0.000 0.297 218 F C 2.783 178.365 175.800 -0.364 0.000 1.094 218 F CA 1.191 59.037 58.000 -0.257 0.000 1.290 218 F CB -0.494 38.331 39.000 -0.292 0.000 1.017 218 F HN 0.077 nan 8.300 nan 0.000 0.483 219 T N -1.614 112.750 114.554 -0.316 0.000 2.915 219 T HA -0.153 4.198 4.350 0.002 0.000 0.269 219 T C 1.632 176.213 174.700 -0.198 0.000 1.071 219 T CA 0.945 62.800 62.100 -0.407 0.000 1.132 219 T CB -0.408 68.209 68.868 -0.419 0.000 0.878 219 T HN 0.215 nan 8.240 nan 0.000 0.479 220 K N 1.024 121.352 120.400 -0.119 0.000 2.209 220 K HA 0.052 4.373 4.320 0.002 0.000 0.204 220 K C 2.054 178.624 176.600 -0.049 0.000 1.048 220 K CA 1.575 57.825 56.287 -0.061 0.000 0.940 220 K CB -0.327 32.147 32.500 -0.043 0.000 0.729 220 K HN 0.712 nan 8.250 nan 0.000 0.451 221 I N -2.934 117.604 120.570 -0.054 0.000 4.018 221 I HA 0.122 4.293 4.170 0.002 0.000 0.337 221 I C 1.636 177.711 176.117 -0.070 0.000 1.327 221 I CA 0.046 61.321 61.300 -0.042 0.000 1.100 221 I CB 0.151 38.142 38.000 -0.015 0.000 1.025 221 I HN -0.076 nan 8.210 nan 0.000 0.396 222 I N 1.442 121.942 120.570 -0.118 0.000 2.617 222 I HA -0.171 4.001 4.170 0.002 0.000 0.256 222 I C 2.164 178.239 176.117 -0.072 0.000 1.167 222 I CA 1.214 62.430 61.300 -0.140 0.000 1.469 222 I CB 0.134 37.952 38.000 -0.303 0.000 1.098 222 I HN 0.242 nan 8.210 nan 0.000 0.436 223 T N 1.849 116.375 114.554 -0.047 0.000 2.708 223 T HA -0.069 4.282 4.350 0.002 0.000 0.266 223 T C -0.637 174.054 174.700 -0.015 0.000 1.037 223 T CA 1.498 63.595 62.100 -0.006 0.000 1.146 223 T CB -1.145 67.732 68.868 0.015 0.000 0.865 223 T HN 0.299 nan 8.240 nan 0.000 0.435 224 P HA 0.079 nan 4.420 nan 0.000 0.218 224 P C 1.434 178.711 177.300 -0.038 0.000 1.149 224 P CA 0.974 64.058 63.100 -0.026 0.000 0.817 224 P CB -0.177 31.506 31.700 -0.027 0.000 0.785 225 A N -0.365 122.425 122.820 -0.049 0.000 1.877 225 A HA -0.182 4.140 4.320 0.002 0.000 0.216 225 A C 2.189 179.741 177.584 -0.054 0.000 1.186 225 A CA 1.507 53.507 52.037 -0.062 0.000 0.620 225 A CB -1.640 17.315 19.000 -0.076 0.000 0.822 225 A HN 0.101 nan 8.150 nan 0.000 0.443 226 I N -0.343 120.202 120.570 -0.042 0.000 2.226 226 I HA -0.237 3.934 4.170 0.002 0.000 0.245 226 I C 2.569 178.657 176.117 -0.048 0.000 1.100 226 I CA 1.767 63.036 61.300 -0.051 0.000 1.374 226 I CB -0.679 37.291 38.000 -0.051 0.000 1.057 226 I HN 0.258 nan 8.210 nan 0.000 0.413 227 T N 0.421 114.956 114.554 -0.032 0.000 2.720 227 T HA -0.174 4.178 4.350 0.002 0.000 0.268 227 T C 2.002 176.689 174.700 -0.022 0.000 1.037 227 T CA 1.257 63.343 62.100 -0.023 0.000 1.144 227 T CB -0.256 68.603 68.868 -0.014 0.000 0.864 227 T HN 0.315 nan 8.240 nan 0.000 0.444 228 R N 0.370 120.854 120.500 -0.028 0.000 2.115 228 R HA -0.005 4.336 4.340 0.002 0.000 0.230 228 R C 2.473 178.772 176.300 -0.002 0.000 1.111 228 R CA 0.751 56.838 56.100 -0.021 0.000 0.976 228 R CB -0.577 29.698 30.300 -0.041 0.000 0.870 228 R HN 0.272 nan 8.270 nan 0.000 0.445 229 V N 0.513 120.412 119.914 -0.026 0.000 2.295 229 V HA -0.221 3.901 4.120 0.002 0.000 0.246 229 V C 2.373 178.466 176.094 -0.002 0.000 1.049 229 V CA 1.622 63.913 62.300 -0.016 0.000 1.024 229 V CB -0.370 31.416 31.823 -0.062 0.000 0.648 229 V HN 0.098 nan 8.190 nan 0.000 0.447 230 V N 0.355 120.246 119.914 -0.037 0.000 2.287 230 V HA -0.282 3.839 4.120 0.002 0.000 0.248 230 V C 2.322 178.386 176.094 -0.050 0.000 1.053 230 V CA 2.252 64.520 62.300 -0.053 0.000 1.027 230 V CB -0.824 30.987 31.823 -0.021 0.000 0.646 230 V HN 0.547 nan 8.190 nan 0.000 0.447 231 D N -0.338 120.055 120.400 -0.011 0.000 2.123 231 D HA -0.208 4.433 4.640 0.002 0.000 0.196 231 D C 1.890 178.183 176.300 -0.011 0.000 0.992 231 D CA 1.560 55.557 54.000 -0.006 0.000 0.833 231 D CB -0.403 40.401 40.800 0.007 0.000 0.954 231 D HN 0.479 nan 8.370 nan 0.000 0.455 232 F N 1.867 121.743 119.950 -0.124 0.000 2.046 232 F HA -0.212 4.317 4.527 0.002 0.000 0.297 232 F C 2.260 177.933 175.800 -0.212 0.000 1.123 232 F CA 1.943 59.858 58.000 -0.141 0.000 1.199 232 F CB -0.545 38.374 39.000 -0.135 0.000 0.972 232 F HN -0.043 nan 8.300 nan 0.000 0.474 233 A N 0.290 122.814 122.820 -0.494 0.000 1.908 233 A HA -0.244 4.077 4.320 0.002 0.000 0.218 233 A C 2.235 179.421 177.584 -0.663 0.000 1.181 233 A CA 2.018 53.483 52.037 -0.953 0.000 0.627 233 A CB -0.841 17.329 19.000 -1.383 0.000 0.818 233 A HN 0.526 nan 8.150 nan 0.000 0.445 234 K N -0.367 119.865 120.400 -0.280 0.000 2.280 234 K HA -0.093 4.228 4.320 0.002 0.000 0.202 234 K C 1.542 178.125 176.600 -0.027 0.000 1.047 234 K CA 1.345 57.649 56.287 0.029 0.000 0.942 234 K CB -0.085 32.440 32.500 0.042 0.000 0.739 234 K HN 0.435 nan 8.250 nan 0.000 0.457 235 K N 0.484 120.783 120.400 -0.168 0.000 2.444 235 K HA 0.098 4.419 4.320 0.002 0.000 0.193 235 K C -0.046 176.455 176.600 -0.165 0.000 1.024 235 K CA 0.166 56.362 56.287 -0.151 0.000 1.077 235 K CB 0.240 32.644 32.500 -0.160 0.000 0.833 235 K HN 0.066 nan 8.250 nan 0.000 0.517 236 L N 1.792 122.894 121.223 -0.202 0.000 2.257 236 L HA 0.184 4.525 4.340 0.002 0.000 0.290 236 L C -1.868 175.031 176.870 0.048 0.000 1.044 236 L CA -1.983 52.803 54.840 -0.091 0.000 0.810 236 L CB 0.990 42.958 42.059 -0.150 0.000 1.193 236 L HN -0.214 nan 8.230 nan 0.000 0.425 237 P HA -0.170 nan 4.420 nan 0.000 0.216 237 P C 1.679 179.015 177.300 0.061 0.000 1.153 237 P CA 1.581 64.707 63.100 0.044 0.000 0.858 237 P CB 0.202 31.916 31.700 0.024 0.000 0.789 238 M N -3.255 116.400 119.600 0.093 0.000 2.358 238 M HA -0.124 4.358 4.480 0.002 0.000 0.264 238 M C 1.890 178.264 176.300 0.123 0.000 1.064 238 M CA 1.487 56.845 55.300 0.096 0.000 1.093 238 M CB -0.563 32.109 32.600 0.120 0.000 1.401 238 M HN -0.060 nan 8.290 nan 0.000 0.440 239 F N 0.653 120.603 119.950 -0.001 0.000 2.179 239 F HA -0.110 4.418 4.527 0.002 0.000 0.292 239 F C 2.594 178.375 175.800 -0.032 0.000 1.089 239 F CA 1.551 59.536 58.000 -0.026 0.000 1.295 239 F CB -0.237 38.721 39.000 -0.070 0.000 1.041 239 F HN 0.104 nan 8.300 nan 0.000 0.487 240 S N 0.111 115.856 115.700 0.074 0.000 2.515 240 S HA -0.173 4.298 4.470 0.002 0.000 0.231 240 S C 1.552 176.088 174.600 -0.107 0.000 0.987 240 S CA 0.795 58.973 58.200 -0.036 0.000 0.936 240 S CB -0.939 62.306 63.200 0.075 0.000 0.766 240 S HN 0.766 nan 8.310 nan 0.000 0.528 241 E N 0.912 121.061 120.200 -0.084 0.000 2.502 241 E HA 0.164 4.515 4.350 0.002 0.000 0.194 241 E C 0.330 176.862 176.600 -0.113 0.000 1.062 241 E CA -0.274 56.079 56.400 -0.077 0.000 0.867 241 E CB -0.298 29.377 29.700 -0.041 0.000 0.888 241 E HN 0.491 nan 8.360 nan 0.000 0.510 242 L N 1.884 122.992 121.223 -0.192 0.000 2.464 242 L HA 0.265 4.606 4.340 0.002 0.000 0.264 242 L C -1.764 174.994 176.870 -0.186 0.000 1.199 242 L CA -2.160 52.561 54.840 -0.198 0.000 0.818 242 L CB -0.077 41.810 42.059 -0.286 0.000 1.102 242 L HN -0.058 nan 8.230 nan 0.000 0.473 246 D N 1.232 121.585 120.400 -0.079 0.000 2.117 246 D HA -0.095 4.547 4.640 0.002 0.000 0.198 246 D C 1.650 177.890 176.300 -0.100 0.000 0.982 246 D CA 1.154 55.106 54.000 -0.080 0.000 0.828 246 D CB 0.056 40.797 40.800 -0.099 0.000 0.967 246 D HN 0.230 nan 8.370 nan 0.000 0.464 247 Q N -0.080 119.590 119.800 -0.216 0.000 2.061 247 Q HA -0.138 4.203 4.340 0.002 0.000 0.204 247 Q C 2.129 178.178 176.000 0.081 0.000 0.984 247 Q CA 0.784 56.418 55.803 -0.282 0.000 0.846 247 Q CB 0.029 28.474 28.738 -0.488 0.000 0.902 247 Q HN 0.297 nan 8.270 nan 0.000 0.421 248 I N 0.655 121.241 120.570 0.026 0.000 2.179 248 I HA -0.257 3.914 4.170 0.002 0.000 0.242 248 I C 2.328 178.471 176.117 0.044 0.000 1.088 248 I CA 1.395 62.721 61.300 0.045 0.000 1.357 248 I CB -1.008 36.998 38.000 0.009 0.000 1.051 248 I HN 0.251 nan 8.210 nan 0.000 0.409 249 I N 0.466 121.053 120.570 0.028 0.000 2.163 249 I HA -0.319 3.852 4.170 0.002 0.000 0.243 249 I C 2.599 178.749 176.117 0.056 0.000 1.085 249 I CA 1.328 62.645 61.300 0.029 0.000 1.347 249 I CB -0.306 37.704 38.000 0.016 0.000 1.044 249 I HN 0.160 nan 8.210 nan 0.000 0.408 250 L N -0.049 121.233 121.223 0.098 0.000 2.046 250 L HA -0.229 4.112 4.340 0.002 0.000 0.208 250 L C 2.540 179.482 176.870 0.120 0.000 1.077 250 L CA 1.343 56.268 54.840 0.141 0.000 0.747 250 L CB -0.540 41.674 42.059 0.258 0.000 0.896 250 L HN 0.287 nan 8.230 nan 0.000 0.432 251 L N -0.315 120.990 121.223 0.138 0.000 2.017 251 L HA -0.220 4.122 4.340 0.002 0.000 0.208 251 L C 2.658 179.520 176.870 -0.014 0.000 1.073 251 L CA 1.418 56.284 54.840 0.044 0.000 0.745 251 L CB -0.421 41.669 42.059 0.052 0.000 0.894 251 L HN 0.186 nan 8.230 nan 0.000 0.432 252 K N -0.152 120.240 120.400 -0.014 0.000 2.103 252 K HA -0.135 4.186 4.320 0.002 0.000 0.207 252 K C 2.093 178.704 176.600 0.019 0.000 1.048 252 K CA 1.309 57.571 56.287 -0.041 0.000 0.930 252 K CB -0.487 31.997 32.500 -0.027 0.000 0.716 252 K HN 0.416 nan 8.250 nan 0.000 0.444 253 G N 0.868 109.688 108.800 0.034 0.000 2.422 253 G HA2 -0.248 3.713 3.960 0.002 0.000 0.218 253 G HA3 -0.248 3.713 3.960 0.002 0.000 0.218 253 G C 1.618 176.546 174.900 0.047 0.000 1.140 253 G CA 1.144 46.272 45.100 0.046 0.000 0.775 253 G HN 0.547 nan 8.290 nan 0.000 0.545 254 C N -2.457 116.862 119.300 0.031 0.000 3.336 254 C HA 0.403 4.864 4.460 0.002 0.000 0.291 254 C C 2.426 177.419 174.990 0.005 0.000 1.363 254 C CA -0.308 58.717 59.018 0.012 0.000 1.737 254 C CB -0.994 26.741 27.740 -0.008 0.000 2.274 254 C HN 0.360 nan 8.230 nan 0.000 0.663 255 C N 1.488 120.802 119.300 0.023 0.000 2.413 255 C HA -0.120 4.341 4.460 0.002 0.000 0.277 255 C C 2.779 177.808 174.990 0.065 0.000 1.228 255 C CA 2.255 61.275 59.018 0.003 0.000 1.731 255 C CB -1.100 26.575 27.740 -0.109 0.000 2.042 255 C HN 0.698 nan 8.230 nan 0.000 0.468 256 M N 1.184 120.898 119.600 0.190 0.000 2.159 256 M HA -0.102 4.379 4.480 0.002 0.000 0.263 256 M C 1.872 178.125 176.300 -0.077 0.000 1.063 256 M CA 1.847 57.152 55.300 0.009 0.000 1.110 256 M CB -0.869 31.616 32.600 -0.192 0.000 1.374 256 M HN 0.477 nan 8.290 nan 0.000 0.411 257 E N -0.216 119.955 120.200 -0.048 0.000 2.058 257 E HA -0.209 4.142 4.350 0.002 0.000 0.194 257 E C 2.039 178.568 176.600 -0.117 0.000 0.997 257 E CA 1.902 58.253 56.400 -0.080 0.000 0.801 257 E CB -0.368 29.296 29.700 -0.060 0.000 0.746 257 E HN 0.568 nan 8.360 nan 0.000 0.450 258 I N 0.388 120.887 120.570 -0.118 0.000 2.286 258 I HA -0.248 3.924 4.170 0.002 0.000 0.245 258 I C 2.435 178.448 176.117 -0.174 0.000 1.104 258 I CA 0.920 62.115 61.300 -0.174 0.000 1.397 258 I CB -0.156 37.727 38.000 -0.194 0.000 1.072 258 I HN 0.151 nan 8.210 nan 0.000 0.417 259 M N -0.060 119.459 119.600 -0.134 0.000 2.159 259 M HA -0.187 4.294 4.480 0.002 0.000 0.263 259 M C 2.453 178.652 176.300 -0.169 0.000 1.063 259 M CA 1.657 56.873 55.300 -0.140 0.000 1.110 259 M CB -0.331 32.208 32.600 -0.101 0.000 1.374 259 M HN 0.129 nan 8.290 nan 0.000 0.411 260 S N 0.732 116.331 115.700 -0.168 0.000 2.368 260 S HA -0.096 4.376 4.470 0.002 0.000 0.224 260 S C 1.721 176.209 174.600 -0.187 0.000 1.029 260 S CA 0.977 59.069 58.200 -0.179 0.000 0.988 260 S CB -0.353 62.750 63.200 -0.162 0.000 0.838 260 S HN 0.352 nan 8.310 nan 0.000 0.462 261 L N 2.225 123.337 121.223 -0.185 0.000 2.017 261 L HA -0.026 4.315 4.340 0.002 0.000 0.208 261 L C 2.168 178.915 176.870 -0.205 0.000 1.073 261 L CA 1.740 56.462 54.840 -0.197 0.000 0.745 261 L CB -0.487 41.446 42.059 -0.210 0.000 0.894 261 L HN 0.100 nan 8.230 nan 0.000 0.432 262 R N -0.579 119.796 120.500 -0.208 0.000 2.096 262 R HA -0.094 4.248 4.340 0.002 0.000 0.235 262 R C 2.243 178.402 176.300 -0.234 0.000 1.127 262 R CA 1.231 57.208 56.100 -0.206 0.000 0.968 262 R CB -0.589 29.600 30.300 -0.184 0.000 0.861 262 R HN 0.560 nan 8.270 nan 0.000 0.440 263 A N 1.110 123.794 122.820 -0.226 0.000 1.898 263 A HA -0.057 4.265 4.320 0.002 0.000 0.216 263 A C 2.356 179.799 177.584 -0.236 0.000 1.181 263 A CA 1.498 53.389 52.037 -0.243 0.000 0.620 263 A CB -0.601 18.253 19.000 -0.244 0.000 0.819 263 A HN 0.377 nan 8.150 nan 0.000 0.442 264 A N 0.079 122.769 122.820 -0.216 0.000 1.933 264 A HA -0.037 4.284 4.320 0.002 0.000 0.218 264 A C 2.210 179.726 177.584 -0.114 0.000 1.175 264 A CA 2.082 54.011 52.037 -0.181 0.000 0.628 264 A CB -1.239 17.648 19.000 -0.189 0.000 0.814 264 A HN 1.176 nan 8.150 nan 0.000 0.444 265 V N -3.059 116.765 119.914 -0.149 0.000 3.141 265 V HA 0.018 4.139 4.120 0.002 0.000 0.265 265 V C 1.568 177.569 176.094 -0.154 0.000 1.126 265 V CA 1.613 63.846 62.300 -0.112 0.000 1.141 265 V CB -0.860 30.890 31.823 -0.122 0.000 0.743 265 V HN 0.486 nan 8.190 nan 0.000 0.492 266 R N -0.827 119.515 120.500 -0.264 0.000 2.466 266 R HA 0.258 4.599 4.340 0.002 0.000 0.279 266 R C 0.074 176.368 176.300 -0.009 0.000 0.976 266 R CA -0.507 55.328 56.100 -0.443 0.000 1.081 266 R CB 0.034 29.851 30.300 -0.806 0.000 1.215 266 R HN 0.626 nan 8.270 nan 0.000 0.546 267 Y N 1.769 122.038 120.300 -0.051 0.000 2.620 267 Y HA -0.052 4.499 4.550 0.002 0.000 0.330 267 Y C -0.264 175.739 175.900 0.173 0.000 1.186 267 Y CA -0.369 57.738 58.100 0.013 0.000 1.467 267 Y CB 0.416 38.855 38.460 -0.035 0.000 1.262 267 Y HN -0.034 nan 8.280 nan 0.000 0.550 268 D N 8.044 128.053 120.400 -0.651 0.000 2.440 268 D HA 0.357 4.998 4.640 0.002 0.000 0.239 268 D C -2.276 173.600 176.300 -0.705 0.000 1.084 268 D CA -2.501 51.249 54.000 -0.417 0.000 0.843 268 D CB 1.891 42.620 40.800 -0.117 0.000 1.097 268 D HN 0.275 nan 8.370 nan 0.000 0.531 269 P HA -0.086 nan 4.420 nan 0.000 0.218 269 P C 0.888 178.170 177.300 -0.030 0.000 1.149 269 P CA 0.737 63.758 63.100 -0.131 0.000 0.817 269 P CB 0.488 32.248 31.700 0.100 0.000 0.785 270 E N -0.244 119.932 120.200 -0.039 0.000 2.046 270 E HA -0.111 4.240 4.350 0.002 0.000 0.190 270 E C 1.992 178.608 176.600 0.027 0.000 0.982 270 E CA 1.688 58.092 56.400 0.007 0.000 0.800 270 E CB -0.568 29.134 29.700 0.003 0.000 0.756 270 E HN 0.210 nan 8.360 nan 0.000 0.449 271 S N -0.437 115.287 115.700 0.040 0.000 2.558 271 S HA -0.000 4.471 4.470 0.002 0.000 0.217 271 S C 0.309 174.992 174.600 0.138 0.000 0.975 271 S CA 0.573 58.842 58.200 0.116 0.000 0.912 271 S CB 0.146 63.523 63.200 0.294 0.000 0.776 271 S HN 0.219 nan 8.310 nan 0.000 0.526 272 D N 1.710 122.154 120.400 0.074 0.000 2.689 272 D HA -0.140 4.501 4.640 0.002 0.000 0.237 272 D C -0.100 176.445 176.300 0.409 0.000 1.148 272 D CA 1.288 55.425 54.000 0.228 0.000 0.656 272 D CB -1.538 39.409 40.800 0.245 0.000 1.050 272 D HN 0.761 nan 8.370 nan 0.000 0.426 273 T N -2.243 112.471 114.554 0.267 0.000 2.924 273 T HA 0.734 5.086 4.350 0.002 0.000 0.291 273 T C 0.460 175.275 174.700 0.192 0.000 1.045 273 T CA -1.142 61.191 62.100 0.388 0.000 1.015 273 T CB 1.718 70.755 68.868 0.282 0.000 1.103 273 T HN 0.142 nan 8.240 nan 0.000 0.496 274 L N 1.083 122.332 121.223 0.044 0.000 2.375 274 L HA 0.594 4.936 4.340 0.002 0.000 0.268 274 L C 0.254 177.082 176.870 -0.071 0.000 1.058 274 L CA -0.907 53.833 54.840 -0.168 0.000 0.803 274 L CB 1.869 43.630 42.059 -0.496 0.000 1.212 274 L HN 0.771 nan 8.230 nan 0.000 0.451 275 T N 2.961 117.454 114.554 -0.103 0.000 2.779 275 T HA 0.578 4.930 4.350 0.002 0.000 0.280 275 T C -0.303 174.310 174.700 -0.144 0.000 0.987 275 T CA -0.452 61.596 62.100 -0.088 0.000 0.966 275 T CB 0.960 69.815 68.868 -0.022 0.000 0.933 275 T HN 0.240 nan 8.240 nan 0.000 0.442 276 L N 1.965 123.119 121.223 -0.114 0.000 2.325 276 L HA 0.435 4.776 4.340 0.002 0.000 0.278 276 L C 0.874 177.684 176.870 -0.100 0.000 1.023 276 L CA -0.980 53.780 54.840 -0.133 0.000 0.811 276 L CB 1.451 43.422 42.059 -0.147 0.000 1.249 276 L HN 0.738 nan 8.230 nan 0.000 0.431 277 S N 1.768 117.400 115.700 -0.112 0.000 3.420 277 S HA -0.250 4.222 4.470 0.002 0.000 0.367 277 S C 1.256 175.810 174.600 -0.077 0.000 1.063 277 S CA 0.932 59.079 58.200 -0.089 0.000 1.073 277 S CB -1.346 61.815 63.200 -0.066 0.000 0.905 277 S HN 1.338 nan 8.310 nan 0.000 0.485 278 G N 0.720 109.461 108.800 -0.098 0.000 2.187 278 G HA2 -0.356 3.605 3.960 0.002 0.000 0.261 278 G HA3 -0.356 3.605 3.960 0.002 0.000 0.261 278 G C 0.340 175.232 174.900 -0.014 0.000 1.000 278 G CA 1.448 46.503 45.100 -0.075 0.000 0.718 278 G HN 0.996 nan 8.290 nan 0.000 0.519 279 E N -2.368 117.821 120.200 -0.018 0.000 2.640 279 E HA 0.275 4.626 4.350 0.002 0.000 0.197 279 E C 1.028 177.618 176.600 -0.016 0.000 0.925 279 E CA -0.250 56.148 56.400 -0.003 0.000 1.604 279 E CB 0.116 29.814 29.700 -0.003 0.000 1.769 279 E HN 0.486 nan 8.360 nan 0.000 0.965 280 M N 2.518 122.107 119.600 -0.019 0.000 2.066 280 M HA 0.604 5.086 4.480 0.002 0.000 0.340 280 M C -1.193 175.086 176.300 -0.035 0.000 1.053 280 M CA -0.522 54.773 55.300 -0.008 0.000 0.983 280 M CB 1.385 34.018 32.600 0.055 0.000 1.520 280 M HN 0.174 nan 8.290 nan 0.000 0.428 281 A N 5.230 127.974 122.820 -0.126 0.000 2.320 281 A HA 0.621 4.943 4.320 0.002 0.000 0.287 281 A C -0.529 177.086 177.584 0.052 0.000 1.181 281 A CA -0.564 51.373 52.037 -0.167 0.000 0.831 281 A CB 0.260 18.857 19.000 -0.673 0.000 1.102 281 A HN 0.887 nan 8.150 nan 0.000 0.513 282 V N 0.333 120.343 119.914 0.160 0.000 2.823 282 V HA 0.670 4.791 4.120 0.002 0.000 0.312 282 V C -0.504 175.835 176.094 0.408 0.000 1.072 282 V CA -1.297 61.175 62.300 0.288 0.000 0.937 282 V CB 1.764 33.754 31.823 0.277 0.000 1.013 282 V HN 0.760 nan 8.190 nan 0.000 0.430 283 K N 2.233 122.841 120.400 0.347 0.000 2.090 283 K HA 0.494 4.816 4.320 0.002 0.000 0.250 283 K C 1.140 177.807 176.600 0.113 0.000 1.004 283 K CA -0.574 55.867 56.287 0.257 0.000 0.919 283 K CB 1.479 34.065 32.500 0.143 0.000 1.045 283 K HN 0.723 nan 8.250 nan 0.000 0.471 284 R N 1.059 121.323 120.500 -0.393 0.000 2.112 284 R HA -0.251 4.091 4.340 0.002 0.000 0.242 284 R C 2.048 178.260 176.300 -0.146 0.000 1.137 284 R CA 2.127 57.833 56.100 -0.658 0.000 0.944 284 R CB -0.202 29.620 30.300 -0.797 0.000 0.857 284 R HN 0.680 nan 8.270 nan 0.000 0.435 285 E N 0.880 121.036 120.200 -0.073 0.000 2.077 285 E HA -0.221 4.131 4.350 0.002 0.000 0.193 285 E C 1.981 178.635 176.600 0.091 0.000 0.989 285 E CA 1.507 57.913 56.400 0.010 0.000 0.800 285 E CB 0.096 29.801 29.700 0.009 0.000 0.746 285 E HN 0.353 nan 8.360 nan 0.000 0.452 286 Q N -0.420 119.464 119.800 0.141 0.000 2.050 286 Q HA -0.146 4.196 4.340 0.002 0.000 0.202 286 Q C 2.229 178.460 176.000 0.385 0.000 0.980 286 Q CA 1.390 57.334 55.803 0.234 0.000 0.840 286 Q CB -0.188 28.712 28.738 0.270 0.000 0.898 286 Q HN 0.290 nan 8.270 nan 0.000 0.424 287 L N 1.222 122.652 121.223 0.344 0.000 2.093 287 L HA -0.148 4.193 4.340 0.002 0.000 0.208 287 L C 2.208 179.214 176.870 0.226 0.000 1.085 287 L CA 1.760 56.750 54.840 0.250 0.000 0.755 287 L CB -0.366 41.782 42.059 0.147 0.000 0.904 287 L HN 0.044 nan 8.230 nan 0.000 0.435 288 K N -0.689 119.817 120.400 0.176 0.000 2.002 288 K HA -0.193 4.129 4.320 0.002 0.000 0.209 288 K C 1.816 178.515 176.600 0.164 0.000 1.048 288 K CA 1.823 58.193 56.287 0.139 0.000 0.930 288 K CB -0.103 32.443 32.500 0.077 0.000 0.714 288 K HN 0.341 nan 8.250 nan 0.000 0.438 289 N N 0.007 118.805 118.700 0.163 0.000 2.331 289 N HA -0.060 4.681 4.740 0.002 0.000 0.180 289 N C 1.533 177.162 175.510 0.198 0.000 1.019 289 N CA 1.190 54.327 53.050 0.145 0.000 0.881 289 N CB -0.247 38.300 38.487 0.101 0.000 0.972 289 N HN 0.390 nan 8.380 nan 0.000 0.435 290 G N -0.894 108.094 108.800 0.313 0.000 2.956 290 G HA2 0.273 4.235 3.960 0.002 0.000 0.207 290 G HA3 0.273 4.235 3.960 0.002 0.000 0.207 290 G C 0.948 176.165 174.900 0.529 0.000 1.162 290 G CA 0.712 46.047 45.100 0.391 0.000 0.796 290 G HN 0.479 nan 8.290 nan 0.000 0.527 291 G N -0.573 108.474 108.800 0.411 0.000 2.813 291 G HA2 -0.215 3.746 3.960 0.002 0.000 0.194 291 G HA3 -0.215 3.746 3.960 0.002 0.000 0.194 291 G C 1.149 176.240 174.900 0.318 0.000 1.010 291 G CA 0.103 45.465 45.100 0.436 0.000 0.771 291 G HN 0.245 nan 8.290 nan 0.000 0.485 292 L N 1.428 122.802 121.223 0.252 0.000 2.418 292 L HA 0.320 4.662 4.340 0.002 0.000 0.218 292 L C 2.296 179.257 176.870 0.151 0.000 1.125 292 L CA 1.102 56.055 54.840 0.189 0.000 0.835 292 L CB -0.687 41.441 42.059 0.114 0.000 0.953 292 L HN 0.787 nan 8.230 nan 0.000 0.454 293 G N 0.913 109.799 108.800 0.143 0.000 2.634 293 G HA2 -0.429 3.533 3.960 0.002 0.000 0.309 293 G HA3 -0.429 3.533 3.960 0.002 0.000 0.309 293 G C 0.927 175.879 174.900 0.088 0.000 1.265 293 G CA 1.208 46.372 45.100 0.107 0.000 0.998 293 G HN 0.249 nan 8.290 nan 0.000 0.551 294 V N -0.990 118.967 119.914 0.072 0.000 2.867 294 V HA -0.043 4.078 4.120 0.002 0.000 0.260 294 V C 2.814 178.944 176.094 0.061 0.000 1.099 294 V CA 2.544 64.878 62.300 0.057 0.000 1.122 294 V CB -0.855 30.995 31.823 0.044 0.000 0.708 294 V HN 1.003 nan 8.190 nan 0.000 0.490 295 V N 0.677 120.634 119.914 0.073 0.000 2.490 295 V HA -0.224 3.897 4.120 0.002 0.000 0.250 295 V C 2.889 179.025 176.094 0.070 0.000 1.061 295 V CA 2.278 64.617 62.300 0.065 0.000 1.064 295 V CB -0.848 31.027 31.823 0.087 0.000 0.670 295 V HN 0.717 nan 8.190 nan 0.000 0.461 296 S N 0.513 116.273 115.700 0.100 0.000 2.359 296 S HA -0.267 4.204 4.470 0.002 0.000 0.224 296 S C 1.679 176.417 174.600 0.230 0.000 1.035 296 S CA 2.229 60.529 58.200 0.167 0.000 1.018 296 S CB -0.467 62.837 63.200 0.174 0.000 0.876 296 S HN 0.684 nan 8.310 nan 0.000 0.448 297 D N 1.408 121.885 120.400 0.128 0.000 2.149 297 D HA -0.020 4.621 4.640 0.002 0.000 0.198 297 D C 2.212 178.572 176.300 0.100 0.000 0.990 297 D CA 1.377 55.435 54.000 0.098 0.000 0.839 297 D CB -0.467 40.356 40.800 0.038 0.000 0.948 297 D HN 0.508 nan 8.370 nan 0.000 0.460 298 A N 0.271 123.129 122.820 0.062 0.000 1.898 298 A HA -0.107 4.214 4.320 0.002 0.000 0.216 298 A C 2.223 179.804 177.584 -0.005 0.000 1.181 298 A CA 0.878 52.926 52.037 0.019 0.000 0.620 298 A CB -0.640 18.362 19.000 0.003 0.000 0.819 298 A HN 0.204 nan 8.150 nan 0.000 0.442 299 I N -2.113 118.458 120.570 0.002 0.000 2.252 299 I HA -0.199 3.973 4.170 0.002 0.000 0.245 299 I C 2.240 178.277 176.117 -0.133 0.000 1.102 299 I CA 1.149 62.397 61.300 -0.087 0.000 1.385 299 I CB -0.388 37.534 38.000 -0.131 0.000 1.064 299 I HN 0.273 nan 8.210 nan 0.000 0.414 300 F N 1.303 121.196 119.950 -0.096 0.000 2.134 300 F HA -0.192 4.336 4.527 0.002 0.000 0.299 300 F C 2.651 178.300 175.800 -0.250 0.000 1.097 300 F CA 1.377 59.288 58.000 -0.148 0.000 1.264 300 F CB -0.222 38.735 39.000 -0.070 0.000 1.001 300 F HN 0.002 nan 8.300 nan 0.000 0.479 301 E N 0.031 120.241 120.200 0.017 0.000 2.110 301 E HA -0.196 4.155 4.350 0.002 0.000 0.193 301 E C 2.227 178.755 176.600 -0.119 0.000 0.988 301 E CA 0.802 57.167 56.400 -0.058 0.000 0.804 301 E CB -0.825 28.861 29.700 -0.024 0.000 0.745 301 E HN 0.328 nan 8.360 nan 0.000 0.458 302 L N 0.555 121.702 121.223 -0.127 0.000 2.017 302 L HA -0.043 4.298 4.340 0.002 0.000 0.208 302 L C 2.149 178.901 176.870 -0.197 0.000 1.073 302 L CA 2.388 57.131 54.840 -0.161 0.000 0.745 302 L CB -0.962 41.000 42.059 -0.161 0.000 0.894 302 L HN 0.129 nan 8.230 nan 0.000 0.432 303 G N -0.716 107.937 108.800 -0.244 0.000 2.421 303 G HA2 -0.261 3.701 3.960 0.002 0.000 0.216 303 G HA3 -0.261 3.701 3.960 0.002 0.000 0.216 303 G C 1.669 176.387 174.900 -0.304 0.000 1.171 303 G CA 0.846 45.802 45.100 -0.240 0.000 0.775 303 G HN 0.402 nan 8.290 nan 0.000 0.543 304 K N 0.789 120.837 120.400 -0.586 0.000 2.063 304 K HA -0.128 4.194 4.320 0.002 0.000 0.208 304 K C 3.039 179.599 176.600 -0.066 0.000 1.048 304 K CA 1.678 57.717 56.287 -0.413 0.000 0.928 304 K CB -0.250 32.041 32.500 -0.349 0.000 0.713 304 K HN 0.495 nan 8.250 nan 0.000 0.442 305 S N 1.188 116.850 115.700 -0.063 0.000 2.406 305 S HA -0.061 4.411 4.470 0.002 0.000 0.228 305 S C 2.023 176.701 174.600 0.130 0.000 1.020 305 S CA 0.678 58.905 58.200 0.045 0.000 0.965 305 S CB -0.438 62.768 63.200 0.010 0.000 0.798 305 S HN 0.200 nan 8.310 nan 0.000 0.488 306 L N 1.499 122.713 121.223 -0.014 0.000 2.291 306 L HA -0.012 4.329 4.340 0.002 0.000 0.214 306 L C 2.730 179.734 176.870 0.222 0.000 1.120 306 L CA 0.757 55.582 54.840 -0.025 0.000 0.799 306 L CB -0.746 41.219 42.059 -0.158 0.000 0.925 306 L HN 0.347 nan 8.230 nan 0.000 0.446 307 S N 0.620 116.453 115.700 0.221 0.000 2.372 307 S HA -0.278 4.193 4.470 0.002 0.000 0.227 307 S C 2.125 176.890 174.600 0.275 0.000 1.044 307 S CA 1.624 59.978 58.200 0.257 0.000 1.050 307 S CB -0.315 63.045 63.200 0.267 0.000 0.901 307 S HN 0.561 nan 8.310 nan 0.000 0.447 308 A N -0.059 122.934 122.820 0.288 0.000 2.119 308 A HA 0.140 4.462 4.320 0.002 0.000 0.217 308 A C 1.677 179.412 177.584 0.252 0.000 1.153 308 A CA 0.686 52.857 52.037 0.223 0.000 0.692 308 A CB -0.711 18.369 19.000 0.134 0.000 0.799 308 A HN 0.523 nan 8.150 nan 0.000 0.458 309 F N -0.135 119.918 119.950 0.172 0.000 2.456 309 F HA -0.005 4.523 4.527 0.002 0.000 0.298 309 F C 0.620 176.646 175.800 0.377 0.000 1.104 309 F CA 0.520 58.690 58.000 0.285 0.000 1.435 309 F CB -0.045 39.027 39.000 0.120 0.000 1.078 309 F HN 0.213 nan 8.300 nan 0.000 0.546 310 N N 1.670 120.640 118.700 0.450 0.000 2.705 310 N HA -0.203 4.539 4.740 0.002 0.000 0.255 310 N C -0.590 175.175 175.510 0.425 0.000 1.008 310 N CA 0.449 53.718 53.050 0.365 0.000 0.742 310 N CB -1.671 36.998 38.487 0.305 0.000 0.906 310 N HN 0.265 nan 8.380 nan 0.000 0.541 311 L N 0.416 121.883 121.223 0.406 0.000 2.485 311 L HA 0.034 4.376 4.340 0.002 0.000 0.275 311 L C 1.308 178.360 176.870 0.303 0.000 1.207 311 L CA 0.023 55.102 54.840 0.398 0.000 0.855 311 L CB 0.293 42.516 42.059 0.273 0.000 1.114 311 L HN 0.266 nan 8.230 nan 0.000 0.485 312 D N 0.315 120.909 120.400 0.324 0.000 2.478 312 D HA 0.084 4.726 4.640 0.002 0.000 0.263 312 D C 0.332 176.742 176.300 0.182 0.000 1.153 312 D CA -0.618 53.530 54.000 0.247 0.000 1.038 312 D CB 0.643 41.608 40.800 0.276 0.000 1.120 312 D HN 0.334 nan 8.370 nan 0.000 0.564 313 D N -0.626 119.868 120.400 0.157 0.000 2.144 313 D HA -0.114 4.527 4.640 0.002 0.000 0.199 313 D C 1.780 178.119 176.300 0.065 0.000 0.984 313 D CA 1.519 55.612 54.000 0.155 0.000 0.834 313 D CB -0.407 40.485 40.800 0.154 0.000 0.955 313 D HN 0.476 nan 8.370 nan 0.000 0.465 314 T N 0.919 115.484 114.554 0.019 0.000 2.708 314 T HA -0.134 4.218 4.350 0.002 0.000 0.266 314 T C 1.826 176.376 174.700 -0.250 0.000 1.037 314 T CA 1.174 63.162 62.100 -0.187 0.000 1.146 314 T CB -0.163 68.411 68.868 -0.489 0.000 0.865 314 T HN 0.275 nan 8.240 nan 0.000 0.435 315 E N 0.331 120.520 120.200 -0.019 0.000 2.077 315 E HA -0.087 4.264 4.350 0.002 0.000 0.193 315 E C 2.348 178.854 176.600 -0.157 0.000 0.989 315 E CA 0.871 57.308 56.400 0.062 0.000 0.800 315 E CB -0.203 29.789 29.700 0.487 0.000 0.746 315 E HN 0.230 nan 8.360 nan 0.000 0.452 316 V N 1.310 121.127 119.914 -0.162 0.000 2.295 316 V HA -0.288 3.834 4.120 0.002 0.000 0.246 316 V C 2.314 178.044 176.094 -0.606 0.000 1.049 316 V CA 1.871 63.956 62.300 -0.357 0.000 1.024 316 V CB -0.758 30.838 31.823 -0.380 0.000 0.648 316 V HN 0.337 nan 8.190 nan 0.000 0.447 317 A N -0.240 122.214 122.820 -0.610 0.000 1.902 317 A HA -0.152 4.170 4.320 0.002 0.000 0.217 317 A C 2.217 179.558 177.584 -0.405 0.000 1.181 317 A CA 1.822 53.551 52.037 -0.513 0.000 0.623 317 A CB -0.526 18.366 19.000 -0.179 0.000 0.818 317 A HN 0.510 nan 8.150 nan 0.000 0.443 318 L N -0.836 120.066 121.223 -0.536 0.000 2.093 318 L HA -0.126 4.215 4.340 0.002 0.000 0.208 318 L C 2.543 179.043 176.870 -0.616 0.000 1.085 318 L CA 0.735 55.160 54.840 -0.692 0.000 0.755 318 L CB -0.535 40.819 42.059 -1.175 0.000 0.904 318 L HN 0.359 nan 8.230 nan 0.000 0.435 319 L N -0.524 120.369 121.223 -0.551 0.000 2.012 319 L HA -0.286 4.056 4.340 0.002 0.000 0.210 319 L C 2.768 179.517 176.870 -0.201 0.000 1.073 319 L CA 1.540 56.285 54.840 -0.158 0.000 0.748 319 L CB -0.475 41.529 42.059 -0.091 0.000 0.891 319 L HN 0.347 nan 8.230 nan 0.000 0.431 320 Q N -0.672 118.931 119.800 -0.329 0.000 2.084 320 Q HA -0.203 4.138 4.340 0.002 0.000 0.202 320 Q C 2.421 178.336 176.000 -0.141 0.000 0.978 320 Q CA 1.560 57.174 55.803 -0.316 0.000 0.844 320 Q CB -0.293 28.024 28.738 -0.702 0.000 0.898 320 Q HN 0.582 nan 8.270 nan 0.000 0.426 321 A N 0.397 123.106 122.820 -0.185 0.000 1.902 321 A HA -0.146 4.176 4.320 0.002 0.000 0.217 321 A C 2.338 179.766 177.584 -0.260 0.000 1.181 321 A CA 1.382 53.191 52.037 -0.379 0.000 0.623 321 A CB -0.709 17.627 19.000 -1.108 0.000 0.818 321 A HN 0.216 nan 8.150 nan 0.000 0.443 322 V N 0.076 119.906 119.914 -0.140 0.000 2.343 322 V HA -0.246 3.875 4.120 0.002 0.000 0.247 322 V C 2.558 178.655 176.094 0.005 0.000 1.051 322 V CA 1.904 64.215 62.300 0.017 0.000 1.036 322 V CB -0.748 31.158 31.823 0.138 0.000 0.654 322 V HN 0.565 nan 8.190 nan 0.000 0.451 323 L N -0.832 120.371 121.223 -0.032 0.000 2.046 323 L HA -0.188 4.154 4.340 0.002 0.000 0.208 323 L C 2.441 179.303 176.870 -0.012 0.000 1.077 323 L CA 1.362 56.184 54.840 -0.031 0.000 0.747 323 L CB -0.617 41.403 42.059 -0.066 0.000 0.896 323 L HN 0.340 nan 8.230 nan 0.000 0.432 324 L N -0.511 120.700 121.223 -0.020 0.000 2.017 324 L HA -0.106 4.235 4.340 0.002 0.000 0.208 324 L C 1.573 178.478 176.870 0.060 0.000 1.073 324 L CA 1.674 56.517 54.840 0.005 0.000 0.745 324 L CB -0.238 41.802 42.059 -0.032 0.000 0.894 324 L HN 0.150 nan 8.230 nan 0.000 0.432 325 M N 0.683 120.320 119.600 0.061 0.000 3.654 325 M HA 0.229 4.710 4.480 0.002 0.000 0.212 325 M C 0.183 176.536 176.300 0.087 0.000 1.354 325 M CA 0.267 55.633 55.300 0.109 0.000 1.564 325 M CB -1.193 31.500 32.600 0.155 0.000 1.056 325 M HN 0.283 nan 8.290 nan 0.000 0.608 326 S N 0.490 116.232 115.700 0.070 0.000 2.501 326 S HA 0.521 4.992 4.470 0.002 0.000 0.301 326 S C 1.019 175.647 174.600 0.047 0.000 1.096 326 S CA -0.493 57.738 58.200 0.052 0.000 1.063 326 S CB 1.189 64.411 63.200 0.036 0.000 1.042 326 S HN 0.644 nan 8.310 nan 0.000 0.494 327 T N 0.152 114.729 114.554 0.038 0.000 3.122 327 T HA 0.237 4.588 4.350 0.002 0.000 0.250 327 T C -0.146 174.567 174.700 0.023 0.000 1.067 327 T CA -0.215 61.903 62.100 0.030 0.000 0.966 327 T CB -0.307 68.577 68.868 0.027 0.000 1.002 327 T HN 0.485 nan 8.240 nan 0.000 0.542 328 D N 2.437 122.850 120.400 0.022 0.000 2.982 328 D HA 0.280 4.922 4.640 0.002 0.000 0.238 328 D C 0.165 176.476 176.300 0.017 0.000 1.168 328 D CA 0.140 54.150 54.000 0.016 0.000 0.947 328 D CB 0.026 40.834 40.800 0.012 0.000 1.147 328 D HN 0.376 nan 8.370 nan 0.000 0.450 329 R N -0.655 119.856 120.500 0.018 0.000 2.740 329 R HA 0.437 4.778 4.340 0.002 0.000 0.273 329 R C -0.293 176.016 176.300 0.014 0.000 0.998 329 R CA -0.772 55.339 56.100 0.018 0.000 0.900 329 R CB 1.375 31.689 30.300 0.024 0.000 1.223 329 R HN -0.013 nan 8.270 nan 0.000 0.466 330 S N -0.274 115.433 115.700 0.011 0.000 2.646 330 S HA 0.605 5.077 4.470 0.002 0.000 0.276 330 S C 0.887 175.491 174.600 0.006 0.000 1.222 330 S CA 0.153 58.358 58.200 0.007 0.000 1.014 330 S CB 1.547 64.751 63.200 0.006 0.000 0.991 330 S HN 1.081 nan 8.310 nan 0.000 0.533 331 G N 0.527 109.329 108.800 0.002 0.000 2.176 331 G HA2 -0.203 3.758 3.960 0.002 0.000 0.253 331 G HA3 -0.203 3.758 3.960 0.002 0.000 0.253 331 G C -0.102 174.795 174.900 -0.004 0.000 0.979 331 G CA 0.082 45.181 45.100 -0.001 0.000 0.641 331 G HN 0.780 nan 8.290 nan 0.000 0.530 332 L N 0.761 121.983 121.223 -0.002 0.000 2.426 332 L HA 0.485 4.826 4.340 0.002 0.000 0.271 332 L C 1.429 178.293 176.870 -0.009 0.000 1.169 332 L CA -0.573 54.264 54.840 -0.006 0.000 0.836 332 L CB 0.598 42.657 42.059 0.001 0.000 1.112 332 L HN 0.128 nan 8.230 nan 0.000 0.465 336 D N 1.057 121.462 120.400 0.007 0.000 2.117 336 D HA -0.189 4.453 4.640 0.002 0.000 0.198 336 D C 1.898 178.205 176.300 0.012 0.000 0.982 336 D CA 2.012 56.018 54.000 0.009 0.000 0.828 336 D CB 0.126 40.929 40.800 0.005 0.000 0.967 336 D HN 0.428 nan 8.370 nan 0.000 0.464 337 K N -0.228 120.176 120.400 0.007 0.000 2.057 337 K HA -0.092 4.229 4.320 0.002 0.000 0.207 337 K C 2.157 178.771 176.600 0.022 0.000 1.049 337 K CA 1.018 57.309 56.287 0.008 0.000 0.931 337 K CB -0.100 32.398 32.500 -0.003 0.000 0.714 337 K HN 0.237 nan 8.250 nan 0.000 0.440 338 I N 0.903 121.489 120.570 0.027 0.000 2.252 338 I HA -0.242 3.929 4.170 0.002 0.000 0.245 338 I C 2.077 178.231 176.117 0.062 0.000 1.102 338 I CA 1.296 62.626 61.300 0.050 0.000 1.385 338 I CB -0.160 37.867 38.000 0.045 0.000 1.064 338 I HN 0.246 nan 8.210 nan 0.000 0.414 339 E N 0.697 120.925 120.200 0.046 0.000 2.077 339 E HA -0.210 4.141 4.350 0.002 0.000 0.193 339 E C 2.136 178.766 176.600 0.050 0.000 0.989 339 E CA 0.905 57.333 56.400 0.048 0.000 0.800 339 E CB 0.051 29.772 29.700 0.035 0.000 0.746 339 E HN 0.294 nan 8.360 nan 0.000 0.452 340 K N 0.453 120.875 120.400 0.036 0.000 2.097 340 K HA -0.098 4.224 4.320 0.002 0.000 0.206 340 K C 2.315 178.932 176.600 0.028 0.000 1.049 340 K CA 0.828 57.130 56.287 0.025 0.000 0.933 340 K CB -0.516 31.990 32.500 0.011 0.000 0.717 340 K HN 0.000 nan 8.250 nan 0.000 0.442 341 S N 1.099 116.828 115.700 0.048 0.000 2.356 341 S HA -0.193 4.279 4.470 0.002 0.000 0.223 341 S C 2.065 176.760 174.600 0.159 0.000 1.032 341 S CA 1.330 59.572 58.200 0.071 0.000 1.005 341 S CB -0.025 63.253 63.200 0.130 0.000 0.867 341 S HN 0.342 nan 8.310 nan 0.000 0.449 342 Q N 0.193 120.096 119.800 0.172 0.000 2.084 342 Q HA -0.168 4.174 4.340 0.002 0.000 0.202 342 Q C 2.014 178.117 176.000 0.172 0.000 0.978 342 Q CA 1.774 57.699 55.803 0.203 0.000 0.844 342 Q CB -0.167 28.654 28.738 0.138 0.000 0.898 342 Q HN 0.697 nan 8.270 nan 0.000 0.426 343 E N -0.156 120.107 120.200 0.104 0.000 2.077 343 E HA -0.195 4.157 4.350 0.002 0.000 0.193 343 E C 1.892 178.523 176.600 0.052 0.000 0.989 343 E CA 0.922 57.369 56.400 0.078 0.000 0.800 343 E CB -0.121 29.607 29.700 0.047 0.000 0.746 343 E HN 0.440 nan 8.360 nan 0.000 0.452 344 A N 0.627 123.451 122.820 0.007 0.000 1.877 344 A HA -0.198 4.123 4.320 0.002 0.000 0.216 344 A C 1.902 179.437 177.584 -0.082 0.000 1.186 344 A CA 1.285 53.275 52.037 -0.080 0.000 0.620 344 A CB -0.927 17.971 19.000 -0.171 0.000 0.822 344 A HN 0.296 nan 8.150 nan 0.000 0.443 345 Y N -0.228 120.096 120.300 0.040 0.000 2.181 345 Y HA -0.171 4.381 4.550 0.002 0.000 0.288 345 Y C 2.284 178.266 175.900 0.136 0.000 1.146 345 Y CA 1.381 59.516 58.100 0.059 0.000 1.164 345 Y CB -0.254 38.241 38.460 0.059 0.000 0.982 345 Y HN 0.197 nan 8.280 nan 0.000 0.515 346 L N -1.159 120.249 121.223 0.309 0.000 2.056 346 L HA -0.233 4.108 4.340 0.002 0.000 0.207 346 L C 2.293 179.258 176.870 0.160 0.000 1.078 346 L CA 0.784 55.835 54.840 0.352 0.000 0.749 346 L CB -0.457 41.778 42.059 0.293 0.000 0.901 346 L HN 0.259 nan 8.230 nan 0.000 0.433 347 L N -0.237 120.980 121.223 -0.010 0.000 2.093 347 L HA -0.094 4.247 4.340 0.002 0.000 0.208 347 L C 2.590 179.196 176.870 -0.442 0.000 1.085 347 L CA 1.888 56.554 54.840 -0.291 0.000 0.755 347 L CB -0.673 41.249 42.059 -0.228 0.000 0.904 347 L HN 0.144 nan 8.230 nan 0.000 0.435 348 A N -0.995 121.730 122.820 -0.159 0.000 1.933 348 A HA -0.247 4.074 4.320 0.002 0.000 0.218 348 A C 2.251 179.840 177.584 0.009 0.000 1.175 348 A CA 1.739 53.719 52.037 -0.095 0.000 0.628 348 A CB -1.033 17.937 19.000 -0.051 0.000 0.814 348 A HN 0.493 nan 8.150 nan 0.000 0.444 349 F N 0.882 120.775 119.950 -0.095 0.000 2.113 349 F HA -0.086 4.442 4.527 0.003 0.000 0.297 349 F C 2.136 177.752 175.800 -0.306 0.000 1.103 349 F CA 1.642 59.635 58.000 -0.012 0.000 1.248 349 F CB -0.845 38.278 39.000 0.205 0.000 0.999 349 F HN 0.514 nan 8.300 nan 0.000 0.475 350 E N -0.740 119.005 120.200 -0.757 0.000 2.085 350 E HA -0.266 4.085 4.350 0.002 0.000 0.194 350 E C 2.159 178.447 176.600 -0.521 0.000 0.994 350 E CA 1.791 57.349 56.400 -1.403 0.000 0.801 350 E CB -0.408 28.435 29.700 -1.429 0.000 0.743 350 E HN 0.638 nan 8.360 nan 0.000 0.453 351 H N -1.840 117.049 119.070 -0.301 0.000 2.389 351 H HA -0.136 4.421 4.556 0.002 0.000 0.299 351 H C 1.863 177.121 175.328 -0.116 0.000 1.081 351 H CA 1.080 57.014 56.048 -0.191 0.000 1.345 351 H CB -0.048 29.603 29.762 -0.184 0.000 1.393 351 H HN 0.262 nan 8.280 nan 0.000 0.520 352 Y N 1.173 121.441 120.300 -0.053 0.000 2.200 352 Y HA -0.212 4.339 4.550 0.002 0.000 0.290 352 Y C 2.310 178.304 175.900 0.157 0.000 1.137 352 Y CA 0.872 58.964 58.100 -0.013 0.000 1.163 352 Y CB -0.364 38.105 38.460 0.015 0.000 0.988 352 Y HN -0.073 nan 8.280 nan 0.000 0.518 353 V N 0.978 120.996 119.914 0.174 0.000 2.343 353 V HA -0.341 3.780 4.120 0.002 0.000 0.247 353 V C 2.093 178.198 176.094 0.019 0.000 1.051 353 V CA 2.091 64.484 62.300 0.156 0.000 1.036 353 V CB -0.732 31.244 31.823 0.254 0.000 0.654 353 V HN 0.467 nan 8.190 nan 0.000 0.451 354 N N -0.086 118.604 118.700 -0.017 0.000 2.069 354 N HA -0.219 4.522 4.740 0.002 0.000 0.191 354 N C 1.838 177.325 175.510 -0.039 0.000 1.031 354 N CA 2.004 55.042 53.050 -0.020 0.000 0.852 354 N CB -0.615 37.865 38.487 -0.011 0.000 1.018 354 N HN 0.726 nan 8.380 nan 0.000 0.423 355 H N 1.139 120.126 119.070 -0.138 0.000 2.387 355 H HA 0.077 4.635 4.556 0.002 0.000 0.299 355 H C 1.807 177.012 175.328 -0.204 0.000 1.099 355 H CA 1.554 57.523 56.048 -0.131 0.000 1.315 355 H CB 0.220 29.920 29.762 -0.103 0.000 1.380 355 H HN 0.016 nan 8.280 nan 0.000 0.513 356 R N 0.754 121.067 120.500 -0.312 0.000 2.189 356 R HA -0.022 4.319 4.340 0.002 0.000 0.218 356 R C 0.199 176.249 176.300 -0.416 0.000 1.074 356 R CA 0.775 56.624 56.100 -0.418 0.000 0.991 356 R CB 0.016 30.027 30.300 -0.482 0.000 0.883 356 R HN 0.393 nan 8.270 nan 0.000 0.457 357 K N 1.105 121.333 120.400 -0.286 0.000 3.419 357 K HA -0.183 4.138 4.320 0.002 0.000 0.272 357 K C -0.830 175.617 176.600 -0.254 0.000 0.973 357 K CA 0.437 56.594 56.287 -0.216 0.000 0.749 357 K CB -1.640 30.742 32.500 -0.197 0.000 1.403 357 K HN 0.417 nan 8.250 nan 0.000 0.456 358 H N 0.442 119.327 119.070 -0.308 0.000 2.871 358 H HA 0.065 4.622 4.556 0.002 0.000 0.355 358 H C 1.255 176.468 175.328 -0.192 0.000 1.092 358 H CA 0.139 55.978 56.048 -0.348 0.000 1.420 358 H CB 0.507 29.794 29.762 -0.792 0.000 1.400 358 H HN 0.202 nan 8.280 nan 0.000 0.604 359 N N 2.276 120.973 118.700 -0.005 0.000 2.276 359 N HA 0.078 4.819 4.740 0.002 0.000 0.212 359 N C -0.266 175.246 175.510 0.003 0.000 1.127 359 N CA 0.109 53.152 53.050 -0.012 0.000 0.834 359 N CB 0.080 38.554 38.487 -0.020 0.000 1.014 359 N HN 0.531 nan 8.380 nan 0.000 0.491 360 I N -1.591 119.001 120.570 0.036 0.000 2.412 360 I HA 0.596 4.767 4.170 0.002 0.000 0.296 360 I C -2.510 173.605 176.117 -0.003 0.000 0.987 360 I CA -2.112 59.191 61.300 0.005 0.000 1.180 360 I CB 2.171 40.155 38.000 -0.026 0.000 1.340 360 I HN -0.240 nan 8.210 nan 0.000 0.455 361 P HA 0.158 nan 4.420 nan 0.000 0.274 361 P C -0.782 176.362 177.300 -0.260 0.000 1.237 361 P CA 0.282 63.189 63.100 -0.321 0.000 0.793 361 P CB 0.216 31.554 31.700 -0.603 0.000 0.977 362 H N -1.126 117.996 119.070 0.087 0.000 2.791 362 H HA -0.182 4.375 4.556 0.002 0.000 0.302 362 H C 0.758 176.150 175.328 0.107 0.000 1.198 362 H CA 0.438 56.537 56.048 0.084 0.000 1.145 362 H CB -2.520 27.259 29.762 0.027 0.000 1.385 362 H HN 0.421 nan 8.280 nan 0.000 0.409 363 F N -0.250 119.742 119.950 0.071 0.000 2.126 363 F HA -0.186 4.342 4.527 0.002 0.000 0.299 363 F C 2.510 178.405 175.800 0.158 0.000 1.096 363 F CA 2.194 60.216 58.000 0.037 0.000 1.255 363 F CB -0.160 38.832 39.000 -0.013 0.000 0.997 363 F HN 0.482 nan 8.300 nan 0.000 0.479 364 W N 2.853 124.240 121.300 0.145 0.000 2.354 364 W HA -0.161 4.500 4.660 0.002 0.000 0.315 364 W C -0.793 175.686 176.519 -0.067 0.000 1.206 364 W CA 1.271 58.621 57.345 0.009 0.000 1.290 364 W CB -1.578 27.895 29.460 0.022 0.000 1.152 364 W HN -0.017 nan 8.180 nan 0.000 0.489 365 P HA -0.163 nan 4.420 nan 0.000 0.218 365 P C 1.151 178.317 177.300 -0.224 0.000 1.149 365 P CA 1.888 64.829 63.100 -0.265 0.000 0.817 365 P CB -0.285 31.360 31.700 -0.092 0.000 0.785 366 K N -0.775 119.555 120.400 -0.116 0.000 2.057 366 K HA -0.126 4.195 4.320 0.002 0.000 0.207 366 K C 2.118 178.654 176.600 -0.106 0.000 1.049 366 K CA 0.919 57.173 56.287 -0.054 0.000 0.931 366 K CB -0.658 31.837 32.500 -0.008 0.000 0.714 366 K HN 0.033 nan 8.250 nan 0.000 0.440 367 L N 1.255 122.337 121.223 -0.234 0.000 2.093 367 L HA -0.102 4.239 4.340 0.002 0.000 0.208 367 L C 1.882 178.509 176.870 -0.405 0.000 1.085 367 L CA 1.440 56.076 54.840 -0.340 0.000 0.755 367 L CB -0.450 41.412 42.059 -0.327 0.000 0.904 367 L HN 0.165 nan 8.230 nan 0.000 0.435 368 L N -1.769 119.121 121.223 -0.556 0.000 2.083 368 L HA -0.259 4.082 4.340 0.002 0.000 0.209 368 L C 2.470 179.157 176.870 -0.306 0.000 1.083 368 L CA 1.334 55.864 54.840 -0.515 0.000 0.752 368 L CB -0.431 41.240 42.059 -0.645 0.000 0.899 368 L HN 0.285 nan 8.230 nan 0.000 0.433 369 M N -0.819 118.629 119.600 -0.254 0.000 2.229 369 M HA -0.155 4.326 4.480 0.002 0.000 0.264 369 M C 2.114 178.309 176.300 -0.175 0.000 1.063 369 M CA 1.389 56.583 55.300 -0.176 0.000 1.114 369 M CB -0.167 32.355 32.600 -0.129 0.000 1.387 369 M HN 0.028 nan 8.290 nan 0.000 0.420 370 K N 0.002 120.268 120.400 -0.223 0.000 2.155 370 K HA -0.001 4.320 4.320 0.002 0.000 0.203 370 K C 1.982 178.467 176.600 -0.191 0.000 1.052 370 K CA 1.016 57.160 56.287 -0.239 0.000 0.948 370 K CB -0.745 31.535 32.500 -0.368 0.000 0.728 370 K HN 0.243 nan 8.250 nan 0.000 0.448 371 V N 1.447 121.253 119.914 -0.181 0.000 2.343 371 V HA -0.230 3.891 4.120 0.002 0.000 0.247 371 V C 2.181 178.207 176.094 -0.113 0.000 1.051 371 V CA 2.126 64.346 62.300 -0.133 0.000 1.036 371 V CB -0.795 30.955 31.823 -0.123 0.000 0.654 371 V HN 0.332 nan 8.190 nan 0.000 0.451 372 T N -0.481 114.001 114.554 -0.120 0.000 2.746 372 T HA -0.180 4.171 4.350 0.002 0.000 0.267 372 T C 1.647 176.296 174.700 -0.084 0.000 1.039 372 T CA 1.602 63.646 62.100 -0.093 0.000 1.142 372 T CB -0.381 68.431 68.868 -0.094 0.000 0.866 372 T HN 0.482 nan 8.240 nan 0.000 0.444 373 D N 1.127 121.468 120.400 -0.099 0.000 2.123 373 D HA -0.027 4.614 4.640 0.002 0.000 0.196 373 D C 2.104 178.352 176.300 -0.086 0.000 0.992 373 D CA 0.768 54.713 54.000 -0.091 0.000 0.833 373 D CB -0.394 40.341 40.800 -0.109 0.000 0.954 373 D HN 0.311 nan 8.370 nan 0.000 0.455 374 L N 0.448 121.611 121.223 -0.100 0.000 2.056 374 L HA -0.108 4.233 4.340 0.002 0.000 0.207 374 L C 2.604 179.433 176.870 -0.068 0.000 1.078 374 L CA 1.030 55.814 54.840 -0.094 0.000 0.749 374 L CB -0.151 41.842 42.059 -0.110 0.000 0.901 374 L HN -0.054 nan 8.230 nan 0.000 0.433 375 R N -0.509 119.955 120.500 -0.060 0.000 2.096 375 R HA -0.136 4.205 4.340 0.002 0.000 0.235 375 R C 2.245 178.527 176.300 -0.030 0.000 1.127 375 R CA 1.333 57.410 56.100 -0.039 0.000 0.968 375 R CB -0.368 29.910 30.300 -0.036 0.000 0.861 375 R HN 0.406 nan 8.270 nan 0.000 0.440 376 M N 0.228 119.806 119.600 -0.037 0.000 2.132 376 M HA -0.141 4.340 4.480 0.002 0.000 0.263 376 M C 2.301 178.590 176.300 -0.019 0.000 1.065 376 M CA 1.604 56.888 55.300 -0.027 0.000 1.122 376 M CB -0.354 32.227 32.600 -0.032 0.000 1.365 376 M HN 0.090 nan 8.290 nan 0.000 0.411 377 I N 0.213 120.765 120.570 -0.029 0.000 2.163 377 I HA -0.230 3.942 4.170 0.002 0.000 0.243 377 I C 2.629 178.746 176.117 -0.000 0.000 1.085 377 I CA 1.569 62.856 61.300 -0.022 0.000 1.347 377 I CB -0.916 37.053 38.000 -0.052 0.000 1.044 377 I HN 0.370 nan 8.210 nan 0.000 0.408 378 G N 0.501 109.295 108.800 -0.010 0.000 2.440 378 G HA2 -0.110 3.851 3.960 0.002 0.000 0.218 378 G HA3 -0.110 3.851 3.960 0.002 0.000 0.218 378 G C 1.002 175.929 174.900 0.045 0.000 1.154 378 G CA 0.671 45.782 45.100 0.019 0.000 0.767 378 G HN 0.501 nan 8.290 nan 0.000 0.552 382 A N 1.439 124.174 122.820 -0.141 0.000 1.883 382 A HA -0.131 4.191 4.320 0.002 0.000 0.217 382 A C 2.422 179.923 177.584 -0.139 0.000 1.186 382 A CA 2.353 54.301 52.037 -0.148 0.000 0.624 382 A CB -0.796 18.188 19.000 -0.026 0.000 0.822 382 A HN 0.429 nan 8.150 nan 0.000 0.444 383 S N -0.926 114.693 115.700 -0.135 0.000 2.356 383 S HA -0.186 4.286 4.470 0.002 0.000 0.223 383 S C 2.090 176.497 174.600 -0.321 0.000 1.032 383 S CA 1.558 59.631 58.200 -0.212 0.000 1.005 383 S CB -0.330 62.775 63.200 -0.159 0.000 0.867 383 S HN 0.657 nan 8.310 nan 0.000 0.449 384 R N 0.020 120.407 120.500 -0.189 0.000 2.075 384 R HA -0.057 4.284 4.340 0.002 0.000 0.232 384 R C 2.065 178.325 176.300 -0.067 0.000 1.126 384 R CA 1.213 57.255 56.100 -0.096 0.000 0.963 384 R CB -0.414 29.891 30.300 0.008 0.000 0.858 384 R HN 0.401 nan 8.270 nan 0.000 0.435 385 F N 1.140 120.897 119.950 -0.320 0.000 2.126 385 F HA -0.196 4.333 4.527 0.002 0.000 0.299 385 F C 1.672 177.388 175.800 -0.140 0.000 1.096 385 F CA 1.520 59.365 58.000 -0.258 0.000 1.255 385 F CB -0.205 38.488 39.000 -0.512 0.000 0.997 385 F HN -0.002 nan 8.300 nan 0.000 0.479 386 L N -0.606 120.544 121.223 -0.121 0.000 2.012 386 L HA -0.230 4.112 4.340 0.002 0.000 0.210 386 L C 1.412 178.212 176.870 -0.116 0.000 1.073 386 L CA 1.170 55.911 54.840 -0.164 0.000 0.748 386 L CB -1.074 40.895 42.059 -0.150 0.000 0.891 386 L HN 0.160 nan 8.230 nan 0.000 0.431 387 H N -0.916 118.096 119.070 -0.097 0.000 0.000 387 H HA 0.470 5.027 4.556 0.002 0.000 0.000 387 H C 0.430 175.707 175.328 -0.085 0.000 0.000 387 H CA 0.453 56.456 56.048 -0.075 0.000 0.000 387 H CB 0.328 30.068 29.762 -0.036 0.000 0.000 387 H HN 0.215 nan 8.280 nan 0.000 0.000 388 M N -0.851 nan 119.600 nan 0.000 0.000 388 M HA 0.123 4.604 4.480 0.002 0.000 0.000 388 M C -0.260 176.061 176.300 0.035 0.000 0.000 388 M CA -0.685 54.646 55.300 0.052 0.000 0.000 388 M CB 0.839 33.521 32.600 0.136 0.000 0.000 388 M HN 0.333 nan 8.290 nan 0.000 0.000 389 K N 0.167 120.411 120.400 -0.261 0.000 2.155 389 K HA 0.124 4.446 4.320 0.002 0.000 0.203 389 K C 1.560 178.044 176.600 -0.192 0.000 1.052 389 K CA 1.304 57.341 56.287 -0.418 0.000 0.948 389 K CB 0.057 32.174 32.500 -0.639 0.000 0.728 389 K HN 0.445 nan 8.250 nan 0.000 0.448 390 V N 1.648 121.497 119.914 -0.108 0.000 2.343 390 V HA -0.177 3.945 4.120 0.002 0.000 0.247 390 V C 1.269 177.340 176.094 -0.039 0.000 1.051 390 V CA 1.501 63.768 62.300 -0.055 0.000 1.036 390 V CB -0.243 31.570 31.823 -0.015 0.000 0.654 390 V HN 0.294 nan 8.190 nan 0.000 0.451 394 T N -0.105 114.563 114.554 0.190 0.000 2.849 394 T HA -0.175 4.177 4.350 0.002 0.000 0.270 394 T C 1.378 176.288 174.700 0.349 0.000 1.066 394 T CA 2.038 64.276 62.100 0.231 0.000 1.130 394 T CB -0.160 68.754 68.868 0.076 0.000 0.864 394 T HN 0.775 nan 8.240 nan 0.000 0.481 395 E N 1.373 121.714 120.200 0.236 0.000 2.333 395 E HA -0.067 4.284 4.350 0.002 0.000 0.198 395 E C 1.730 178.464 176.600 0.224 0.000 1.007 395 E CA 0.758 57.276 56.400 0.197 0.000 0.845 395 E CB -0.578 29.196 29.700 0.123 0.000 0.766 395 E HN 0.445 nan 8.360 nan 0.000 0.507 396 L N 0.045 121.425 121.223 0.263 0.000 2.599 396 L HA 0.161 4.503 4.340 0.002 0.000 0.230 396 L C -0.089 176.888 176.870 0.178 0.000 1.141 396 L CA -0.081 54.851 54.840 0.153 0.000 0.877 396 L CB 0.070 42.113 42.059 -0.027 0.000 1.009 396 L HN 0.068 nan 8.230 nan 0.000 0.447 397 F N 0.093 120.259 119.950 0.359 0.000 2.403 397 F HA 0.413 4.941 4.527 0.002 0.000 0.355 397 F C -2.062 173.970 175.800 0.386 0.000 1.119 397 F CA -2.993 55.316 58.000 0.514 0.000 1.007 397 F CB 0.458 39.717 39.000 0.430 0.000 1.194 397 F HN -0.279 nan 8.300 nan 0.000 0.443 398 P HA 0.010 nan 4.420 nan 0.000 0.267 398 P C -1.766 175.748 177.300 0.355 0.000 1.200 398 P CA -0.890 62.410 63.100 0.333 0.000 0.772 398 P CB 0.371 32.209 31.700 0.230 0.000 0.855 399 P HA -0.182 nan 4.420 nan 0.000 0.216 399 P C 1.364 178.761 177.300 0.162 0.000 1.150 399 P CA 1.150 64.356 63.100 0.177 0.000 0.843 399 P CB 0.008 31.778 31.700 0.117 0.000 0.787 400 L N -1.429 119.887 121.223 0.155 0.000 2.093 400 L HA -0.052 4.289 4.340 0.002 0.000 0.208 400 L C 2.449 179.403 176.870 0.140 0.000 1.085 400 L CA 1.449 56.351 54.840 0.103 0.000 0.755 400 L CB -1.532 40.569 42.059 0.070 0.000 0.904 400 L HN -0.213 nan 8.230 nan 0.000 0.435 401 F N -0.202 119.800 119.950 0.087 0.000 2.069 401 F HA -0.232 4.296 4.527 0.002 0.000 0.298 401 F C 2.145 178.094 175.800 0.249 0.000 1.113 401 F CA 1.764 59.871 58.000 0.179 0.000 1.214 401 F CB -0.608 38.589 39.000 0.328 0.000 0.978 401 F HN 0.031 nan 8.300 nan 0.000 0.474 402 L N -0.015 121.356 121.223 0.245 0.000 2.012 402 L HA -0.250 4.092 4.340 0.002 0.000 0.210 402 L C 2.581 179.476 176.870 0.043 0.000 1.073 402 L CA 2.114 57.048 54.840 0.157 0.000 0.748 402 L CB -0.779 41.366 42.059 0.143 0.000 0.891 402 L HN 0.267 nan 8.230 nan 0.000 0.431 403 E N -0.353 119.856 120.200 0.016 0.000 2.051 403 E HA -0.237 4.114 4.350 0.002 0.000 0.192 403 E C 2.242 178.769 176.600 -0.122 0.000 0.991 403 E CA 1.433 57.815 56.400 -0.031 0.000 0.799 403 E CB 0.062 29.752 29.700 -0.016 0.000 0.748 403 E HN 0.242 nan 8.360 nan 0.000 0.449 404 V N -0.119 119.642 119.914 -0.254 0.000 2.626 404 V HA -0.140 3.981 4.120 0.002 0.000 0.252 404 V C 1.090 176.842 176.094 -0.570 0.000 1.067 404 V CA 1.399 63.425 62.300 -0.457 0.000 1.081 404 V CB -0.293 31.146 31.823 -0.640 0.000 0.686 404 V HN 0.290 nan 8.190 nan 0.000 0.468 405 F N 0.120 119.891 119.950 -0.297 0.000 2.668 405 F HA 0.350 4.879 4.527 0.002 0.000 0.297 405 F C 1.030 176.658 175.800 -0.288 0.000 1.124 405 F CA -0.496 57.195 58.000 -0.515 0.000 1.353 405 F CB 0.102 38.286 39.000 -1.359 0.000 0.992 405 F HN 0.148 nan 8.300 nan 0.000 0.524 406 E N 0.943 121.144 120.200 0.001 0.000 2.437 406 E HA -0.038 4.314 4.350 0.002 0.000 0.263 406 E C -0.579 176.056 176.600 0.058 0.000 1.030 406 E CA 0.402 56.837 56.400 0.058 0.000 0.934 406 E CB 0.207 29.918 29.700 0.018 0.000 0.943 406 E HN 0.126 nan 8.360 nan 0.000 0.444 407 D N 2.330 122.768 120.400 0.063 0.000 3.585 407 D HA -0.132 4.509 4.640 0.002 0.000 0.251 407 D C -0.323 175.997 176.300 0.033 0.000 1.065 407 D CA 0.542 54.563 54.000 0.036 0.000 1.048 407 D CB -0.535 40.278 40.800 0.021 0.000 0.952 407 D HN 0.362 nan 8.370 nan 0.000 0.421 408 Q N 0.421 120.240 119.800 0.031 0.000 2.081 408 Q HA 0.150 4.491 4.340 0.002 0.000 0.220 408 Q C 0.914 176.916 176.000 0.003 0.000 0.775 408 Q CA 0.572 56.383 55.803 0.013 0.000 0.983 408 Q CB 1.130 29.872 28.738 0.008 0.000 1.188 408 Q HN 0.692 nan 8.270 nan 0.000 0.458 409 E N -2.309 117.895 120.200 0.007 0.000 1.374 409 E HA 0.063 4.414 4.350 0.002 0.000 0.215 409 E C -0.728 175.871 176.600 -0.002 0.000 1.048 409 E CA 0.252 56.651 56.400 -0.001 0.000 1.129 409 E CB 0.391 30.085 29.700 -0.010 0.000 4.608 409 E HN -0.029 nan 8.360 nan 0.000 0.729 410 V N 0.000 119.917 119.914 0.004 0.000 2.409 410 V HA 0.000 4.121 4.120 0.002 0.000 0.244 410 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 410 V CB 0.000 31.796 31.823 -0.046 0.000 1.184 410 V HN 0.000 nan 8.190 nan 0.000 0.556