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 1fic_1_B DATA FIRST_RESID 143 DATA SEQUENCE VQIHDITGKD cQDIANKGAK QSGLYFIKPL KANQQFLVYc EIDGSGNGWT DATA SEQUENCE VFQKRLDGSV DFKKNWIQYK EGFGHLSPTG TTEFWLGNEK IHLISTQSAI DATA SEQUENCE PYALRVELED WNGRTSTADY AMFKVGPEAD KYRLTYAYFA GGDAGDAFDG DATA SEQUENCE FDFGDDPSDK FFTSHNGMQF STWDNDNDKF EGNcAEQDGS GWWMNKcHAG DATA SEQUENCE HLNGVYYQGG TYSKASTPNG YDNGIIWATW KTRWYSMKKT TMKIIPFNRL DATA SEQUENCE XXXXGQQHHL G 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 143 V HA 0.000 nan 4.120 nan 0.000 0.244 143 V C 0.000 175.895 176.094 -0.332 0.000 1.182 143 V CA 0.000 62.144 62.300 -0.261 0.000 1.235 143 V CB 0.000 31.742 31.823 -0.135 0.000 1.184 144 Q N 0.345 120.008 119.800 -0.229 0.000 2.269 144 Q HA 0.386 4.725 4.340 -0.000 0.000 0.201 144 Q C 0.383 176.241 176.000 -0.237 0.000 0.946 144 Q CA 1.262 56.955 55.803 -0.185 0.000 0.877 144 Q CB 0.382 29.056 28.738 -0.107 0.000 0.963 144 Q HN 0.763 nan 8.270 nan 0.000 0.472 145 I N 1.754 122.165 120.570 -0.266 0.000 2.466 145 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 145 I C -0.561 175.358 176.117 -0.331 0.000 1.026 145 I CA -0.887 60.261 61.300 -0.253 0.000 1.078 145 I CB 1.668 39.590 38.000 -0.130 0.000 1.249 145 I HN 0.180 nan 8.210 nan 0.000 0.429 146 H N 4.930 123.759 119.070 -0.402 0.000 2.615 146 H HA 0.125 4.681 4.556 -0.000 0.000 0.363 146 H C -0.251 174.981 175.328 -0.160 0.000 1.148 146 H CA 0.029 55.830 56.048 -0.411 0.000 1.401 146 H CB 1.591 30.782 29.762 -0.951 0.000 1.461 146 H HN 0.557 nan 8.280 nan 0.000 0.588 147 D N 1.861 122.303 120.400 0.071 0.000 2.339 147 D HA 0.100 4.740 4.640 -0.000 0.000 0.217 147 D C 0.608 177.002 176.300 0.155 0.000 1.050 147 D CA 0.296 54.363 54.000 0.111 0.000 0.856 147 D CB 0.744 41.578 40.800 0.057 0.000 0.922 147 D HN 0.377 nan 8.370 nan 0.000 0.518 148 I N 0.466 121.184 120.570 0.247 0.000 2.472 148 I HA 0.084 4.254 4.170 -0.000 0.000 0.290 148 I C 0.765 177.034 176.117 0.253 0.000 1.016 148 I CA 0.210 61.644 61.300 0.224 0.000 1.348 148 I CB 1.686 39.826 38.000 0.233 0.000 1.417 148 I HN -0.258 nan 8.210 nan 0.000 0.521 149 T N 3.113 117.741 114.554 0.123 0.000 2.887 149 T HA 0.874 5.223 4.350 -0.000 0.000 0.292 149 T C -0.471 174.236 174.700 0.012 0.000 1.087 149 T CA -0.223 61.931 62.100 0.090 0.000 1.009 149 T CB 1.925 70.838 68.868 0.076 0.000 1.203 149 T HN 0.935 nan 8.240 nan 0.000 0.518 150 G N 0.844 109.635 108.800 -0.015 0.000 2.341 150 G HA2 0.296 4.256 3.960 -0.000 0.000 0.299 150 G HA3 0.296 4.256 3.960 -0.000 0.000 0.299 150 G C -0.155 174.719 174.900 -0.043 0.000 1.274 150 G CA -0.445 44.633 45.100 -0.036 0.000 0.853 150 G HN 0.662 nan 8.290 nan 0.000 0.493 151 K N -0.292 120.091 120.400 -0.029 0.000 2.155 151 K HA 0.136 4.456 4.320 -0.000 0.000 0.203 151 K C 0.319 176.924 176.600 0.008 0.000 1.052 151 K CA 1.843 58.126 56.287 -0.006 0.000 0.948 151 K CB -0.012 32.502 32.500 0.023 0.000 0.728 151 K HN 0.659 nan 8.250 nan 0.000 0.448 152 D N -3.120 117.282 120.400 0.002 0.000 2.851 152 D HA 0.053 4.693 4.640 -0.000 0.000 0.339 152 D C 0.317 176.588 176.300 -0.048 0.000 1.347 152 D CA -0.728 53.286 54.000 0.024 0.000 0.888 152 D CB 0.100 40.992 40.800 0.154 0.000 1.431 152 D HN -0.193 nan 8.370 nan 0.000 0.509 153 c N -0.877 117.693 118.600 -0.051 0.000 2.432 153 c HA -0.011 4.559 4.570 -0.000 0.000 0.282 153 c C 2.280 176.262 174.090 -0.179 0.000 1.388 153 c CA 0.964 57.198 56.329 -0.159 0.000 1.777 153 c CB -1.014 41.425 42.510 -0.118 0.000 1.882 153 c HN 0.593 nan 8.230 nan 0.000 0.520 154 Q N 1.697 121.419 119.800 -0.129 0.000 2.049 154 Q HA -0.125 4.215 4.340 -0.000 0.000 0.198 154 Q C 1.784 177.698 176.000 -0.143 0.000 0.971 154 Q CA 1.862 57.568 55.803 -0.163 0.000 0.833 154 Q CB -0.551 28.082 28.738 -0.176 0.000 0.896 154 Q HN 0.564 nan 8.270 nan 0.000 0.434 155 D N -0.343 119.990 120.400 -0.111 0.000 2.104 155 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 155 D C 1.798 178.031 176.300 -0.113 0.000 0.994 155 D CA 1.260 55.203 54.000 -0.094 0.000 0.830 155 D CB -0.182 40.580 40.800 -0.064 0.000 0.959 155 D HN 0.395 nan 8.370 nan 0.000 0.452 156 I N 0.335 120.811 120.570 -0.156 0.000 2.226 156 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 156 I C 2.424 178.409 176.117 -0.220 0.000 1.100 156 I CA 1.076 62.248 61.300 -0.213 0.000 1.374 156 I CB -0.218 37.546 38.000 -0.393 0.000 1.057 156 I HN 0.010 nan 8.210 nan 0.000 0.413 157 A N 0.684 123.367 122.820 -0.229 0.000 1.930 157 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 157 A C 2.004 179.513 177.584 -0.124 0.000 1.175 157 A CA 1.682 53.609 52.037 -0.182 0.000 0.627 157 A CB -0.582 18.313 19.000 -0.175 0.000 0.815 157 A HN 0.391 nan 8.150 nan 0.000 0.443 158 N N 0.343 118.973 118.700 -0.117 0.000 2.120 158 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 158 N C 1.301 176.770 175.510 -0.069 0.000 1.024 158 N CA 1.346 54.342 53.050 -0.090 0.000 0.852 158 N CB -0.345 38.089 38.487 -0.089 0.000 1.003 158 N HN 0.542 nan 8.380 nan 0.000 0.424 159 K N -0.239 120.121 120.400 -0.066 0.000 2.574 159 K HA 0.058 4.378 4.320 -0.000 0.000 0.193 159 K C 0.790 177.372 176.600 -0.030 0.000 1.035 159 K CA 0.581 56.843 56.287 -0.041 0.000 0.982 159 K CB 0.077 32.558 32.500 -0.031 0.000 0.795 159 K HN 0.334 nan 8.250 nan 0.000 0.491 160 G N 0.335 109.110 108.800 -0.041 0.000 2.192 160 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.193 160 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.193 160 G C 0.164 175.052 174.900 -0.019 0.000 0.999 160 G CA -0.209 44.875 45.100 -0.026 0.000 0.659 160 G HN 0.418 nan 8.290 nan 0.000 0.503 161 A N 0.231 123.031 122.820 -0.035 0.000 2.488 161 A HA 0.649 4.968 4.320 -0.000 0.000 0.249 161 A C 0.958 178.512 177.584 -0.050 0.000 1.083 161 A CA 1.165 53.192 52.037 -0.017 0.000 0.768 161 A CB 0.266 19.210 19.000 -0.094 0.000 1.017 161 A HN 0.377 nan 8.150 nan 0.000 0.496 162 K N 0.711 121.100 120.400 -0.019 0.000 2.520 162 K HA 0.118 4.438 4.320 -0.000 0.000 0.206 162 K C -0.442 176.142 176.600 -0.027 0.000 1.122 162 K CA -0.026 56.243 56.287 -0.029 0.000 1.045 162 K CB 0.649 33.140 32.500 -0.014 0.000 0.932 162 K HN 0.684 nan 8.250 nan 0.000 0.571 163 Q N 1.012 120.783 119.800 -0.048 0.000 2.333 163 Q HA 0.302 4.642 4.340 -0.000 0.000 0.268 163 Q C -0.796 175.137 176.000 -0.111 0.000 1.007 163 Q CA -0.232 55.523 55.803 -0.080 0.000 0.810 163 Q CB 2.159 30.836 28.738 -0.101 0.000 1.264 163 Q HN -0.018 nan 8.270 nan 0.000 0.452 164 S N 1.030 116.697 115.700 -0.056 0.000 2.533 164 S HA 0.641 5.111 4.470 -0.000 0.000 0.282 164 S C 0.389 174.918 174.600 -0.118 0.000 1.304 164 S CA 0.239 58.373 58.200 -0.111 0.000 1.063 164 S CB 0.673 63.855 63.200 -0.030 0.000 0.881 164 S HN 0.806 nan 8.310 nan 0.000 0.493 165 G N 1.645 110.302 108.800 -0.238 0.000 2.335 165 G HA2 0.340 4.300 3.960 -0.000 0.000 0.291 165 G HA3 0.340 4.300 3.960 -0.000 0.000 0.291 165 G C -1.744 173.106 174.900 -0.082 0.000 1.261 165 G CA -1.079 43.978 45.100 -0.070 0.000 0.871 165 G HN 0.587 nan 8.290 nan 0.000 0.491 166 L N 0.361 121.586 121.223 0.003 0.000 2.326 166 L HA 0.636 4.976 4.340 -0.000 0.000 0.278 166 L C -0.824 175.946 176.870 -0.166 0.000 1.092 166 L CA -0.437 54.381 54.840 -0.038 0.000 0.810 166 L CB 0.721 42.730 42.059 -0.083 0.000 1.153 166 L HN 0.504 nan 8.230 nan 0.000 0.439 167 Y N 1.282 121.524 120.300 -0.097 0.000 2.581 167 Y HA 0.471 5.020 4.550 -0.000 0.000 0.345 167 Y C -0.411 175.407 175.900 -0.137 0.000 1.036 167 Y CA -0.651 57.416 58.100 -0.056 0.000 1.042 167 Y CB 1.921 40.359 38.460 -0.038 0.000 1.289 167 Y HN 0.232 nan 8.280 nan 0.000 0.471 168 F N 3.324 123.337 119.950 0.106 0.000 2.385 168 F HA 0.635 5.162 4.527 -0.000 0.000 0.336 168 F C 0.167 175.913 175.800 -0.090 0.000 1.100 168 F CA -0.677 57.311 58.000 -0.020 0.000 1.116 168 F CB 0.998 39.982 39.000 -0.027 0.000 1.166 168 F HN 0.259 nan 8.300 nan 0.000 0.511 169 I N 0.137 120.647 120.570 -0.101 0.000 2.865 169 I HA 0.574 4.744 4.170 -0.000 0.000 0.302 169 I C -1.358 174.514 176.117 -0.408 0.000 1.140 169 I CA -1.037 60.132 61.300 -0.218 0.000 1.021 169 I CB 2.454 40.312 38.000 -0.236 0.000 1.233 169 I HN 0.529 nan 8.210 nan 0.000 0.427 170 K N 6.059 126.320 120.400 -0.232 0.000 2.701 170 K HA 0.499 4.819 4.320 -0.000 0.000 0.212 170 K C -2.730 173.821 176.600 -0.081 0.000 1.035 170 K CA -1.611 54.570 56.287 -0.178 0.000 1.048 170 K CB 1.340 33.790 32.500 -0.082 0.000 1.234 170 K HN 0.472 nan 8.250 nan 0.000 0.540 171 P HA -0.116 nan 4.420 nan 0.000 0.269 171 P C 1.225 178.546 177.300 0.034 0.000 1.217 171 P CA -0.521 62.594 63.100 0.025 0.000 0.783 171 P CB 0.782 32.531 31.700 0.082 0.000 0.898 172 L N 1.162 122.405 121.223 0.033 0.000 2.012 172 L HA -0.228 4.112 4.340 -0.000 0.000 0.236 172 L C 1.821 178.710 176.870 0.031 0.000 1.099 172 L CA 2.398 57.255 54.840 0.028 0.000 0.821 172 L CB -1.403 40.673 42.059 0.029 0.000 0.918 172 L HN 0.484 nan 8.230 nan 0.000 0.445 173 K N -0.154 120.266 120.400 0.033 0.000 2.504 173 K HA 0.212 4.532 4.320 -0.000 0.000 0.199 173 K C 0.310 176.946 176.600 0.060 0.000 1.028 173 K CA 0.063 56.373 56.287 0.039 0.000 1.164 173 K CB -0.413 32.106 32.500 0.031 0.000 0.877 173 K HN 0.261 nan 8.250 nan 0.000 0.508 174 A N 2.145 125.012 122.820 0.077 0.000 2.409 174 A HA 0.143 4.463 4.320 -0.000 0.000 0.262 174 A C 1.029 178.670 177.584 0.094 0.000 1.113 174 A CA -0.532 51.577 52.037 0.121 0.000 0.790 174 A CB 0.168 19.280 19.000 0.186 0.000 1.046 174 A HN 0.357 nan 8.150 nan 0.000 0.496 175 N N 1.905 120.664 118.700 0.098 0.000 2.270 175 N HA -0.076 4.664 4.740 -0.000 0.000 0.181 175 N C 0.466 176.023 175.510 0.078 0.000 1.016 175 N CA 1.270 54.365 53.050 0.075 0.000 0.870 175 N CB -0.058 38.470 38.487 0.068 0.000 0.979 175 N HN 0.746 nan 8.380 nan 0.000 0.431 176 Q N -0.536 119.335 119.800 0.119 0.000 2.379 176 Q HA 0.199 4.539 4.340 -0.000 0.000 0.278 176 Q C -1.371 174.737 176.000 0.179 0.000 1.068 176 Q CA -0.952 54.923 55.803 0.120 0.000 0.816 176 Q CB 2.097 30.909 28.738 0.122 0.000 1.387 176 Q HN 0.384 nan 8.270 nan 0.000 0.413 177 Q N 1.498 121.358 119.800 0.100 0.000 2.354 177 Q HA 0.533 4.873 4.340 -0.000 0.000 0.244 177 Q C -0.870 175.278 176.000 0.247 0.000 0.969 177 Q CA -0.269 55.558 55.803 0.041 0.000 0.885 177 Q CB 0.574 29.308 28.738 -0.006 0.000 1.241 177 Q HN 0.424 nan 8.270 nan 0.000 0.461 178 F N -1.665 118.419 119.950 0.224 0.000 2.643 178 F HA 0.583 5.110 4.527 -0.000 0.000 0.314 178 F C -1.288 174.547 175.800 0.059 0.000 1.096 178 F CA -1.620 56.475 58.000 0.159 0.000 0.953 178 F CB 0.977 40.014 39.000 0.061 0.000 1.345 178 F HN 0.390 nan 8.300 nan 0.000 0.468 179 L N 2.689 123.963 121.223 0.085 0.000 2.395 179 L HA 0.756 5.096 4.340 -0.000 0.000 0.269 179 L C -0.267 176.638 176.870 0.058 0.000 1.133 179 L CA -0.946 53.792 54.840 -0.170 0.000 0.812 179 L CB 1.662 43.537 42.059 -0.307 0.000 1.125 179 L HN 0.772 nan 8.230 nan 0.000 0.452 180 V N 0.341 120.268 119.914 0.021 0.000 3.188 180 V HA 0.401 4.521 4.120 -0.000 0.000 0.305 180 V C -1.498 174.656 176.094 0.100 0.000 1.232 180 V CA -1.039 61.323 62.300 0.103 0.000 1.043 180 V CB 1.809 33.733 31.823 0.169 0.000 1.068 180 V HN 0.566 nan 8.190 nan 0.000 0.439 181 Y N 1.703 122.021 120.300 0.031 0.000 2.326 181 Y HA 0.733 5.283 4.550 -0.000 0.000 0.337 181 Y C -0.104 175.881 175.900 0.142 0.000 1.023 181 Y CA -0.451 57.693 58.100 0.074 0.000 1.143 181 Y CB 1.015 39.500 38.460 0.041 0.000 1.183 181 Y HN 0.975 nan 8.280 nan 0.000 0.485 182 c N 6.045 124.399 118.600 -0.410 0.000 2.355 182 c HA 0.384 4.954 4.570 -0.000 0.000 0.332 182 c C -0.285 173.564 174.090 -0.401 0.000 1.255 182 c CA -0.853 55.321 56.329 -0.258 0.000 1.792 182 c CB 0.681 43.019 42.510 -0.287 0.000 2.300 182 c HN 0.772 nan 8.230 nan 0.000 0.515 183 E N 2.128 122.300 120.200 -0.046 0.000 2.156 183 E HA 0.553 4.903 4.350 -0.000 0.000 0.279 183 E C -1.021 175.642 176.600 0.104 0.000 0.965 183 E CA -0.054 56.392 56.400 0.077 0.000 0.789 183 E CB 1.068 30.898 29.700 0.216 0.000 1.098 183 E HN 0.555 nan 8.360 nan 0.000 0.397 184 I N 3.497 124.090 120.570 0.038 0.000 2.447 184 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 184 I C -0.436 175.708 176.117 0.045 0.000 1.023 184 I CA -0.856 60.456 61.300 0.021 0.000 1.083 184 I CB 1.595 39.554 38.000 -0.069 0.000 1.245 184 I HN 0.489 nan 8.210 nan 0.000 0.434 185 D N 3.990 124.432 120.400 0.071 0.000 2.487 185 D HA 0.349 4.989 4.640 -0.000 0.000 0.262 185 D C 1.312 177.625 176.300 0.022 0.000 1.130 185 D CA -0.611 53.424 54.000 0.058 0.000 1.038 185 D CB 0.850 41.707 40.800 0.095 0.000 1.142 185 D HN 0.466 nan 8.370 nan 0.000 0.575 186 G N -0.914 107.897 108.800 0.018 0.000 2.442 186 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 186 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 186 G C 1.138 176.035 174.900 -0.005 0.000 1.141 186 G CA 1.031 46.134 45.100 0.004 0.000 0.763 186 G HN 0.570 nan 8.290 nan 0.000 0.554 187 S N 0.210 115.910 115.700 -0.000 0.000 2.786 187 S HA 0.358 4.828 4.470 -0.000 0.000 0.223 187 S C 1.715 176.293 174.600 -0.037 0.000 0.956 187 S CA 0.720 58.911 58.200 -0.015 0.000 0.961 187 S CB -0.414 62.781 63.200 -0.008 0.000 0.784 187 S HN 1.481 nan 8.310 nan 0.000 0.519 188 G N 1.566 110.343 108.800 -0.039 0.000 2.179 188 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 188 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 188 G C -0.266 174.573 174.900 -0.102 0.000 1.010 188 G CA -0.124 44.936 45.100 -0.067 0.000 0.736 188 G HN 0.559 nan 8.290 nan 0.000 0.513 189 N N 0.821 119.467 118.700 -0.091 0.000 2.422 189 N HA 0.497 5.237 4.740 -0.000 0.000 0.264 189 N C 0.461 175.859 175.510 -0.186 0.000 1.063 189 N CA 0.715 53.651 53.050 -0.190 0.000 0.959 189 N CB 1.469 39.875 38.487 -0.136 0.000 1.087 189 N HN 0.452 nan 8.380 nan 0.000 0.483 190 G N 2.091 110.722 108.800 -0.283 0.000 2.716 190 G HA2 0.346 4.306 3.960 -0.000 0.000 0.333 190 G HA3 0.346 4.306 3.960 -0.000 0.000 0.333 190 G C -0.830 173.955 174.900 -0.192 0.000 1.168 190 G CA -0.576 44.409 45.100 -0.191 0.000 1.064 190 G HN 0.435 nan 8.290 nan 0.000 0.479 191 W N 1.640 122.912 121.300 -0.045 0.000 2.315 191 W HA 0.437 5.096 4.660 -0.000 0.000 0.316 191 W C 0.464 176.994 176.519 0.017 0.000 1.211 191 W CA -0.426 56.919 57.345 -0.001 0.000 1.201 191 W CB 1.342 30.800 29.460 -0.004 0.000 1.184 191 W HN 0.227 nan 8.180 nan 0.000 0.544 192 T N 3.208 117.942 114.554 0.300 0.000 2.733 192 T HA 0.337 4.687 4.350 -0.000 0.000 0.294 192 T C -0.171 174.698 174.700 0.281 0.000 0.956 192 T CA -0.614 61.633 62.100 0.245 0.000 0.987 192 T CB 0.385 69.383 68.868 0.217 0.000 0.920 192 T HN 0.087 nan 8.240 nan 0.000 0.470 193 V N 5.486 125.585 119.914 0.307 0.000 2.498 193 V HA 0.288 4.408 4.120 -0.000 0.000 0.279 193 V C 0.554 176.837 176.094 0.316 0.000 1.048 193 V CA -0.329 62.115 62.300 0.241 0.000 0.967 193 V CB 0.330 32.364 31.823 0.352 0.000 0.988 193 V HN 0.967 nan 8.190 nan 0.000 0.473 194 F N 1.356 121.319 119.950 0.022 0.000 2.728 194 F HA 0.511 5.038 4.527 -0.000 0.000 0.314 194 F C 0.267 175.761 175.800 -0.511 0.000 1.094 194 F CA -0.229 57.687 58.000 -0.140 0.000 1.217 194 F CB 0.300 39.159 39.000 -0.234 0.000 1.056 194 F HN 0.447 nan 8.300 nan 0.000 0.577 195 Q N 1.862 121.311 119.800 -0.586 0.000 2.353 195 Q HA 0.467 4.807 4.340 -0.000 0.000 0.275 195 Q C -2.055 173.617 176.000 -0.547 0.000 1.029 195 Q CA -0.478 55.070 55.803 -0.425 0.000 0.848 195 Q CB 2.784 31.625 28.738 0.171 0.000 1.390 195 Q HN 0.290 nan 8.270 nan 0.000 0.401 196 K N 2.266 122.384 120.400 -0.470 0.000 2.571 196 K HA 0.503 4.823 4.320 -0.000 0.000 0.252 196 K C -1.747 174.805 176.600 -0.079 0.000 0.956 196 K CA -0.394 55.720 56.287 -0.289 0.000 0.822 196 K CB 1.165 33.476 32.500 -0.315 0.000 1.286 196 K HN 0.466 nan 8.250 nan 0.000 0.439 197 R N 4.663 125.117 120.500 -0.077 0.000 2.621 197 R HA 0.532 4.872 4.340 -0.000 0.000 0.292 197 R C -0.020 176.263 176.300 -0.029 0.000 0.969 197 R CA -0.725 55.351 56.100 -0.041 0.000 0.887 197 R CB 1.157 31.414 30.300 -0.072 0.000 1.180 197 R HN 0.788 nan 8.270 nan 0.000 0.450 198 L N -1.108 120.079 121.223 -0.061 0.000 4.114 198 L HA 0.389 4.729 4.340 -0.000 0.000 0.398 198 L C -0.344 176.412 176.870 -0.190 0.000 1.159 198 L CA 0.001 54.794 54.840 -0.077 0.000 1.399 198 L CB 0.560 42.574 42.059 -0.074 0.000 1.605 198 L HN 0.569 nan 8.230 nan 0.000 0.629 199 D N -0.853 119.250 120.400 -0.496 0.000 2.656 199 D HA 0.096 4.736 4.640 -0.000 0.000 0.384 199 D C 1.111 176.890 176.300 -0.868 0.000 1.347 199 D CA 0.572 54.200 54.000 -0.620 0.000 0.970 199 D CB -0.429 40.240 40.800 -0.219 0.000 1.549 199 D HN 0.307 nan 8.370 nan 0.000 0.401 200 G N 0.929 109.071 108.800 -1.097 0.000 2.225 200 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.267 200 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.267 200 G C 1.071 175.871 174.900 -0.165 0.000 1.024 200 G CA 1.210 45.990 45.100 -0.533 0.000 0.784 200 G HN 1.018 nan 8.290 nan 0.000 0.507 201 S N -2.223 113.419 115.700 -0.097 0.000 2.501 201 S HA 0.410 4.880 4.470 -0.000 0.000 0.220 201 S C 0.802 175.452 174.600 0.083 0.000 0.997 201 S CA 0.728 58.931 58.200 0.005 0.000 0.919 201 S CB 0.740 63.954 63.200 0.023 0.000 0.778 201 S HN 0.757 nan 8.310 nan 0.000 0.523 202 V N 3.060 123.060 119.914 0.145 0.000 2.370 202 V HA 0.365 4.485 4.120 -0.000 0.000 0.283 202 V C -0.572 175.654 176.094 0.219 0.000 1.023 202 V CA -0.898 61.508 62.300 0.176 0.000 0.857 202 V CB 1.339 33.308 31.823 0.243 0.000 0.985 202 V HN 0.278 nan 8.190 nan 0.000 0.443 203 D N 3.557 123.991 120.400 0.056 0.000 2.338 203 D HA 0.140 4.779 4.640 -0.000 0.000 0.255 203 D C 0.320 176.589 176.300 -0.051 0.000 1.237 203 D CA 0.002 54.023 54.000 0.036 0.000 0.883 203 D CB 0.589 41.362 40.800 -0.045 0.000 1.087 203 D HN 0.373 nan 8.370 nan 0.000 0.485 204 F N 2.414 122.326 119.950 -0.064 0.000 2.769 204 F HA 0.112 4.639 4.527 -0.000 0.000 0.304 204 F C 1.508 177.328 175.800 0.033 0.000 1.158 204 F CA 0.092 58.082 58.000 -0.017 0.000 1.398 204 F CB -0.072 39.043 39.000 0.192 0.000 1.094 204 F HN 0.253 nan 8.300 nan 0.000 0.553 205 K N 1.847 122.303 120.400 0.092 0.000 2.229 205 K HA 0.140 4.460 4.320 -0.000 0.000 0.247 205 K C -0.233 176.424 176.600 0.095 0.000 1.117 205 K CA -0.186 56.196 56.287 0.159 0.000 1.036 205 K CB -0.078 32.478 32.500 0.093 0.000 1.654 205 K HN -0.158 nan 8.250 nan 0.000 0.405 206 K N 1.625 122.100 120.400 0.125 0.000 2.238 206 K HA 0.227 4.547 4.320 -0.000 0.000 0.239 206 K C 0.006 176.820 176.600 0.356 0.000 0.987 206 K CA -0.897 55.398 56.287 0.013 0.000 0.857 206 K CB 1.209 33.351 32.500 -0.597 0.000 1.154 206 K HN 0.618 nan 8.250 nan 0.000 0.439 207 N N -0.820 118.040 118.700 0.267 0.000 2.418 207 N HA 0.030 4.770 4.740 -0.000 0.000 0.283 207 N C 1.013 176.645 175.510 0.204 0.000 1.267 207 N CA -0.491 52.622 53.050 0.105 0.000 0.975 207 N CB 0.140 38.648 38.487 0.034 0.000 1.167 207 N HN 0.680 nan 8.380 nan 0.000 0.581 208 W N 0.189 121.451 121.300 -0.065 0.000 2.335 208 W HA -0.133 4.527 4.660 -0.000 0.000 0.311 208 W C 1.383 177.967 176.519 0.109 0.000 1.213 208 W CA 1.239 58.614 57.345 0.050 0.000 1.274 208 W CB -0.222 29.223 29.460 -0.026 0.000 1.148 208 W HN 0.471 nan 8.180 nan 0.000 0.498 209 I N 0.764 121.457 120.570 0.204 0.000 2.286 209 I HA -0.360 3.810 4.170 -0.000 0.000 0.248 209 I C 2.580 178.713 176.117 0.026 0.000 1.115 209 I CA 1.460 62.820 61.300 0.101 0.000 1.392 209 I CB -0.725 37.351 38.000 0.127 0.000 1.065 209 I HN 0.069 nan 8.210 nan 0.000 0.418 210 Q N -0.146 119.686 119.800 0.053 0.000 2.050 210 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 210 Q C 2.162 178.196 176.000 0.055 0.000 0.980 210 Q CA 1.707 57.535 55.803 0.041 0.000 0.840 210 Q CB -0.254 28.468 28.738 -0.027 0.000 0.898 210 Q HN 0.469 nan 8.270 nan 0.000 0.424 211 Y N 1.063 121.364 120.300 0.002 0.000 2.403 211 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 211 Y C 2.290 178.021 175.900 -0.281 0.000 1.143 211 Y CA 1.212 59.236 58.100 -0.126 0.000 1.257 211 Y CB 0.093 38.395 38.460 -0.264 0.000 0.984 211 Y HN 0.018 nan 8.280 nan 0.000 0.550 212 K N 0.010 120.271 120.400 -0.232 0.000 2.067 212 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 212 K C 1.674 178.154 176.600 -0.200 0.000 1.048 212 K CA 1.313 57.395 56.287 -0.342 0.000 0.954 212 K CB 0.125 32.465 32.500 -0.267 0.000 0.737 212 K HN 0.158 nan 8.250 nan 0.000 0.444 213 E N 0.130 120.270 120.200 -0.100 0.000 2.122 213 E HA 0.073 4.423 4.350 -0.000 0.000 0.190 213 E C 0.816 177.361 176.600 -0.092 0.000 0.977 213 E CA 0.918 57.269 56.400 -0.083 0.000 0.820 213 E CB 0.326 30.009 29.700 -0.029 0.000 0.770 213 E HN 0.489 nan 8.360 nan 0.000 0.462 214 G N 1.090 109.868 108.800 -0.036 0.000 2.459 214 G HA2 0.137 4.097 3.960 -0.000 0.000 0.685 214 G HA3 0.137 4.097 3.960 -0.000 0.000 0.685 214 G C -1.010 173.887 174.900 -0.005 0.000 1.303 214 G CA -0.542 44.512 45.100 -0.077 0.000 0.907 214 G HN 0.167 nan 8.290 nan 0.000 0.632 215 F N -1.446 118.447 119.950 -0.095 0.000 2.719 215 F HA 0.918 5.445 4.527 -0.000 0.000 0.309 215 F C 0.588 176.266 175.800 -0.204 0.000 1.138 215 F CA -0.022 57.859 58.000 -0.199 0.000 0.943 215 F CB 1.137 39.948 39.000 -0.315 0.000 1.304 215 F HN 2.529 nan 8.300 nan 0.000 0.445 216 G N 0.942 109.699 108.800 -0.072 0.000 2.428 216 G HA2 0.263 4.223 3.960 -0.000 0.000 0.202 216 G HA3 0.263 4.223 3.960 -0.000 0.000 0.202 216 G C -2.105 172.453 174.900 -0.571 0.000 1.247 216 G CA -0.521 44.366 45.100 -0.355 0.000 1.020 216 G HN 1.534 nan 8.290 nan 0.000 0.529 217 H N -0.723 118.397 119.070 0.084 0.000 2.865 217 H HA 0.569 5.125 4.556 -0.000 0.000 0.362 217 H C -0.299 174.947 175.328 -0.137 0.000 1.114 217 H CA -0.689 55.344 56.048 -0.024 0.000 1.208 217 H CB 1.446 31.207 29.762 -0.001 0.000 1.727 217 H HN 0.537 nan 8.280 nan 0.000 0.534 218 L N 2.165 123.303 121.223 -0.141 0.000 2.375 218 L HA 0.408 4.748 4.340 -0.000 0.000 0.271 218 L C 0.438 177.257 176.870 -0.085 0.000 1.107 218 L CA -0.379 54.294 54.840 -0.278 0.000 0.806 218 L CB 1.246 43.120 42.059 -0.308 0.000 1.146 218 L HN 0.680 nan 8.230 nan 0.000 0.447 219 S N 0.249 115.919 115.700 -0.051 0.000 2.541 219 S HA 0.454 4.924 4.470 -0.000 0.000 0.271 219 S C -2.456 172.205 174.600 0.103 0.000 1.133 219 S CA -1.225 56.979 58.200 0.006 0.000 0.876 219 S CB 2.090 65.285 63.200 -0.008 0.000 1.105 219 S HN 0.296 nan 8.310 nan 0.000 0.470 220 P HA -0.018 nan 4.420 nan 0.000 0.222 220 P C 1.218 178.667 177.300 0.249 0.000 1.147 220 P CA 1.204 64.406 63.100 0.171 0.000 0.790 220 P CB -0.237 31.505 31.700 0.070 0.000 0.780 221 T N -5.412 109.231 114.554 0.149 0.000 3.107 221 T HA 0.314 4.664 4.350 -0.000 0.000 0.249 221 T C 1.380 176.115 174.700 0.058 0.000 1.096 221 T CA 0.255 62.428 62.100 0.122 0.000 1.012 221 T CB -0.833 68.066 68.868 0.051 0.000 0.977 221 T HN 0.199 nan 8.240 nan 0.000 0.527 222 G N 2.428 111.168 108.800 -0.099 0.000 2.338 222 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.296 222 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.296 222 G C 0.387 175.153 174.900 -0.224 0.000 1.040 222 G CA 0.452 45.222 45.100 -0.549 0.000 1.004 222 G HN 0.987 nan 8.290 nan 0.000 0.509 223 T N -2.566 111.925 114.554 -0.106 0.000 3.380 223 T HA 0.557 4.907 4.350 -0.000 0.000 0.289 223 T C 0.449 175.144 174.700 -0.008 0.000 1.012 223 T CA 0.575 62.645 62.100 -0.051 0.000 0.944 223 T CB 0.696 69.546 68.868 -0.031 0.000 1.172 223 T HN 1.262 nan 8.240 nan 0.000 0.502 224 T N -1.394 113.180 114.554 0.033 0.000 2.906 224 T HA 0.637 4.987 4.350 -0.000 0.000 0.295 224 T C -0.951 173.885 174.700 0.226 0.000 1.075 224 T CA -0.963 61.213 62.100 0.128 0.000 1.005 224 T CB 2.319 71.284 68.868 0.161 0.000 1.136 224 T HN 0.210 nan 8.240 nan 0.000 0.498 225 E N 0.742 121.099 120.200 0.262 0.000 2.277 225 E HA 0.674 5.024 4.350 -0.000 0.000 0.274 225 E C -0.875 175.966 176.600 0.401 0.000 1.022 225 E CA -0.724 55.851 56.400 0.291 0.000 0.853 225 E CB 1.251 31.127 29.700 0.294 0.000 1.086 225 E HN 0.680 nan 8.360 nan 0.000 0.397 226 F N -1.080 118.958 119.950 0.146 0.000 2.900 226 F HA 0.481 5.007 4.527 -0.000 0.000 0.321 226 F C -2.227 173.556 175.800 -0.028 0.000 1.160 226 F CA -1.237 56.729 58.000 -0.057 0.000 0.890 226 F CB 1.204 40.151 39.000 -0.090 0.000 1.334 226 F HN 0.543 nan 8.300 nan 0.000 0.459 227 W N 4.455 125.456 121.300 -0.498 0.000 2.756 227 W HA 0.394 5.054 4.660 -0.000 0.000 0.333 227 W C -0.527 175.864 176.519 -0.213 0.000 1.025 227 W CA -0.902 56.121 57.345 -0.537 0.000 1.246 227 W CB 2.134 30.867 29.460 -1.211 0.000 1.358 227 W HN 0.867 nan 8.180 nan 0.000 0.444 228 L N 5.301 126.383 121.223 -0.236 0.000 2.127 228 L HA 0.143 4.483 4.340 -0.000 0.000 0.211 228 L C 0.888 177.540 176.870 -0.363 0.000 1.089 228 L CA 2.717 57.467 54.840 -0.151 0.000 0.757 228 L CB -0.701 41.321 42.059 -0.061 0.000 0.899 228 L HN 0.694 nan 8.230 nan 0.000 0.434 229 G N -1.822 106.598 108.800 -0.633 0.000 2.841 229 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.684 229 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.684 229 G C 0.127 174.740 174.900 -0.478 0.000 1.273 229 G CA -0.144 44.759 45.100 -0.327 0.000 0.811 229 G HN 0.094 nan 8.290 nan 0.000 0.631 230 N N 0.379 118.808 118.700 -0.452 0.000 2.104 230 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 230 N C 1.999 177.056 175.510 -0.755 0.000 1.024 230 N CA 1.640 54.172 53.050 -0.864 0.000 0.853 230 N CB -0.078 37.348 38.487 -1.768 0.000 1.008 230 N HN 0.765 nan 8.380 nan 0.000 0.424 231 E N 1.357 121.246 120.200 -0.518 0.000 2.077 231 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 231 E C 1.458 177.971 176.600 -0.145 0.000 0.989 231 E CA 1.386 57.703 56.400 -0.137 0.000 0.800 231 E CB 0.028 29.691 29.700 -0.061 0.000 0.746 231 E HN 0.328 nan 8.360 nan 0.000 0.452 232 K N -0.281 119.922 120.400 -0.329 0.000 2.155 232 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 232 K C 2.151 178.602 176.600 -0.249 0.000 1.052 232 K CA 1.170 57.212 56.287 -0.408 0.000 0.948 232 K CB -0.060 32.014 32.500 -0.710 0.000 0.728 232 K HN 0.219 nan 8.250 nan 0.000 0.448 233 I N 0.391 120.766 120.570 -0.326 0.000 2.546 233 I HA -0.218 3.952 4.170 -0.000 0.000 0.255 233 I C 2.450 178.461 176.117 -0.178 0.000 1.163 233 I CA 1.048 62.138 61.300 -0.349 0.000 1.457 233 I CB -0.255 37.352 38.000 -0.654 0.000 1.092 233 I HN 0.218 nan 8.210 nan 0.000 0.434 234 H N 1.370 120.333 119.070 -0.177 0.000 2.372 234 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 234 H C 2.110 177.415 175.328 -0.038 0.000 1.065 234 H CA 1.493 57.503 56.048 -0.063 0.000 1.364 234 H CB -0.122 29.689 29.762 0.082 0.000 1.406 234 H HN 0.135 nan 8.280 nan 0.000 0.521 235 L N -0.069 121.022 121.223 -0.221 0.000 2.046 235 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 235 L C 2.412 179.207 176.870 -0.125 0.000 1.077 235 L CA 1.487 56.212 54.840 -0.191 0.000 0.747 235 L CB -0.390 41.677 42.059 0.013 0.000 0.896 235 L HN 0.351 nan 8.230 nan 0.000 0.432 236 I N -0.454 120.067 120.570 -0.082 0.000 2.202 236 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 236 I C 2.772 178.684 176.117 -0.342 0.000 1.091 236 I CA 1.517 62.749 61.300 -0.113 0.000 1.368 236 I CB -0.475 37.472 38.000 -0.087 0.000 1.058 236 I HN 0.302 nan 8.210 nan 0.000 0.410 237 S N -0.107 115.369 115.700 -0.374 0.000 2.447 237 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 237 S C 1.662 176.195 174.600 -0.111 0.000 1.006 237 S CA 1.368 59.337 58.200 -0.386 0.000 0.957 237 S CB -0.830 62.262 63.200 -0.180 0.000 0.773 237 S HN 0.601 nan 8.310 nan 0.000 0.507 238 T N -0.967 113.508 114.554 -0.131 0.000 3.182 238 T HA 0.269 4.619 4.350 -0.000 0.000 0.277 238 T C 1.474 176.163 174.700 -0.019 0.000 1.013 238 T CA -0.018 62.047 62.100 -0.058 0.000 0.900 238 T CB 0.084 68.866 68.868 -0.143 0.000 1.098 238 T HN 0.645 nan 8.240 nan 0.000 0.543 239 Q N 1.912 121.731 119.800 0.031 0.000 2.079 239 Q HA -0.002 4.337 4.340 -0.000 0.000 0.200 239 Q C 1.396 177.433 176.000 0.063 0.000 0.974 239 Q CA 1.420 57.250 55.803 0.045 0.000 0.840 239 Q CB -0.331 28.447 28.738 0.068 0.000 0.898 239 Q HN 0.615 nan 8.270 nan 0.000 0.430 240 S N -0.651 115.107 115.700 0.097 0.000 2.993 240 S HA 0.734 5.204 4.470 -0.000 0.000 0.281 240 S C 0.720 175.356 174.600 0.059 0.000 1.033 240 S CA -0.447 57.791 58.200 0.062 0.000 0.950 240 S CB 0.793 64.021 63.200 0.047 0.000 1.349 240 S HN 0.253 nan 8.310 nan 0.000 0.652 241 A N -0.454 122.391 122.820 0.041 0.000 2.267 241 A HA 0.488 4.808 4.320 -0.000 0.000 0.213 241 A C 0.547 178.153 177.584 0.038 0.000 1.192 241 A CA -0.261 51.800 52.037 0.040 0.000 0.851 241 A CB -0.663 18.356 19.000 0.032 0.000 0.881 241 A HN 0.638 nan 8.150 nan 0.000 0.494 242 I N 3.012 123.591 120.570 0.016 0.000 2.396 242 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 242 I C -2.013 174.082 176.117 -0.036 0.000 1.056 242 I CA -1.859 59.423 61.300 -0.031 0.000 1.365 242 I CB 1.190 39.125 38.000 -0.108 0.000 1.407 242 I HN 0.156 nan 8.210 nan 0.000 0.509 243 P HA 0.187 nan 4.420 nan 0.000 0.277 243 P C -1.432 175.882 177.300 0.023 0.000 1.240 243 P CA -0.103 63.042 63.100 0.075 0.000 0.798 243 P CB 0.831 32.561 31.700 0.050 0.000 0.979 244 Y N 0.053 120.422 120.300 0.115 0.000 2.534 244 Y HA 0.587 5.137 4.550 -0.000 0.000 0.329 244 Y C 0.679 176.664 175.900 0.143 0.000 1.154 244 Y CA -0.601 57.594 58.100 0.159 0.000 1.192 244 Y CB 1.664 40.257 38.460 0.221 0.000 1.275 244 Y HN 0.444 nan 8.280 nan 0.000 0.491 245 A N 1.808 124.825 122.820 0.329 0.000 2.350 245 A HA 0.705 5.025 4.320 -0.000 0.000 0.324 245 A C -1.889 175.830 177.584 0.224 0.000 1.118 245 A CA -0.661 51.521 52.037 0.241 0.000 0.783 245 A CB 1.110 20.306 19.000 0.325 0.000 1.236 245 A HN 0.643 nan 8.150 nan 0.000 0.457 246 L N 1.501 122.791 121.223 0.111 0.000 2.307 246 L HA 0.741 5.081 4.340 -0.000 0.000 0.284 246 L C 0.041 176.937 176.870 0.043 0.000 1.023 246 L CA -0.297 54.499 54.840 -0.074 0.000 0.810 246 L CB 1.329 43.161 42.059 -0.378 0.000 1.231 246 L HN 0.751 nan 8.230 nan 0.000 0.423 247 R N 4.091 124.582 120.500 -0.015 0.000 2.437 247 R HA 0.711 5.051 4.340 -0.000 0.000 0.310 247 R C -1.790 174.339 176.300 -0.285 0.000 0.955 247 R CA -0.630 55.380 56.100 -0.149 0.000 0.851 247 R CB 1.558 31.655 30.300 -0.339 0.000 1.161 247 R HN 0.592 nan 8.270 nan 0.000 0.446 248 V N 4.105 123.842 119.914 -0.295 0.000 2.394 248 V HA 0.303 4.423 4.120 -0.000 0.000 0.282 248 V C -0.266 175.537 176.094 -0.484 0.000 1.031 248 V CA -0.452 61.599 62.300 -0.415 0.000 0.881 248 V CB 1.478 32.957 31.823 -0.573 0.000 0.982 248 V HN 0.806 nan 8.190 nan 0.000 0.451 249 E N 4.832 124.755 120.200 -0.461 0.000 2.199 249 E HA 0.680 5.030 4.350 -0.000 0.000 0.265 249 E C -1.638 174.712 176.600 -0.417 0.000 0.882 249 E CA -0.579 55.554 56.400 -0.444 0.000 0.759 249 E CB 1.537 30.997 29.700 -0.400 0.000 1.148 249 E HN 0.594 nan 8.360 nan 0.000 0.412 250 L N 2.920 123.868 121.223 -0.458 0.000 2.354 250 L HA 0.597 4.937 4.340 -0.000 0.000 0.269 250 L C -0.352 176.393 176.870 -0.209 0.000 1.005 250 L CA -0.851 53.786 54.840 -0.338 0.000 0.819 250 L CB 2.091 43.901 42.059 -0.415 0.000 1.311 250 L HN 0.559 nan 8.230 nan 0.000 0.423 251 E N 0.804 120.984 120.200 -0.033 0.000 2.272 251 E HA 0.258 4.608 4.350 -0.000 0.000 0.269 251 E C -1.557 175.126 176.600 0.138 0.000 0.877 251 E CA -0.733 55.692 56.400 0.041 0.000 0.755 251 E CB 2.233 31.884 29.700 -0.081 0.000 1.192 251 E HN 0.495 nan 8.360 nan 0.000 0.422 252 D N 1.981 122.530 120.400 0.249 0.000 2.358 252 D HA 0.069 4.709 4.640 -0.000 0.000 0.244 252 D C 0.129 176.471 176.300 0.071 0.000 1.163 252 D CA -0.019 54.123 54.000 0.238 0.000 0.945 252 D CB 0.500 41.425 40.800 0.208 0.000 1.152 252 D HN 0.519 nan 8.370 nan 0.000 0.451 253 W N 0.202 121.633 121.300 0.218 0.000 3.180 253 W HA 0.112 4.772 4.660 -0.000 0.000 0.254 253 W C 1.241 177.824 176.519 0.106 0.000 1.318 253 W CA -0.205 57.212 57.345 0.119 0.000 1.608 253 W CB 0.143 29.636 29.460 0.055 0.000 1.124 253 W HN 0.227 nan 8.180 nan 0.000 0.694 254 N N -0.367 118.490 118.700 0.261 0.000 2.214 254 N HA 0.108 4.848 4.740 -0.000 0.000 0.214 254 N C 1.333 176.910 175.510 0.111 0.000 1.132 254 N CA 0.889 54.039 53.050 0.167 0.000 0.856 254 N CB 0.834 39.400 38.487 0.132 0.000 1.020 254 N HN 0.142 nan 8.380 nan 0.000 0.509 255 G N 1.567 110.420 108.800 0.089 0.000 2.148 255 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 255 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 255 G C 0.053 174.997 174.900 0.074 0.000 0.981 255 G CA -0.155 44.978 45.100 0.056 0.000 0.670 255 G HN 0.287 nan 8.290 nan 0.000 0.528 256 R N 1.030 121.611 120.500 0.133 0.000 2.294 256 R HA 0.557 4.897 4.340 -0.000 0.000 0.319 256 R C 0.543 176.999 176.300 0.260 0.000 0.984 256 R CA 0.277 56.492 56.100 0.192 0.000 0.861 256 R CB 1.083 31.526 30.300 0.237 0.000 1.104 256 R HN 0.358 nan 8.270 nan 0.000 0.451 257 T N -1.027 113.580 114.554 0.089 0.000 2.945 257 T HA 0.652 5.001 4.350 -0.000 0.000 0.286 257 T C -0.069 174.451 174.700 -0.299 0.000 1.025 257 T CA -0.825 61.218 62.100 -0.096 0.000 1.039 257 T CB 1.768 70.560 68.868 -0.127 0.000 1.068 257 T HN 0.576 nan 8.240 nan 0.000 0.497 258 S N 0.148 115.482 115.700 -0.610 0.000 2.537 258 S HA 0.757 5.227 4.470 -0.000 0.000 0.271 258 S C -0.466 173.750 174.600 -0.640 0.000 1.148 258 S CA -0.819 56.934 58.200 -0.744 0.000 0.868 258 S CB 1.452 63.763 63.200 -1.483 0.000 1.115 258 S HN 1.264 nan 8.310 nan 0.000 0.461 259 T N -1.433 112.841 114.554 -0.467 0.000 2.927 259 T HA 0.940 5.289 4.350 -0.000 0.000 0.286 259 T C -0.384 174.139 174.700 -0.296 0.000 1.040 259 T CA -0.774 61.090 62.100 -0.393 0.000 1.010 259 T CB 1.517 70.204 68.868 -0.300 0.000 1.177 259 T HN 2.010 nan 8.240 nan 0.000 0.546 260 A N 1.397 124.071 122.820 -0.243 0.000 2.513 260 A HA 0.586 4.906 4.320 -0.000 0.000 0.285 260 A C -1.602 175.873 177.584 -0.182 0.000 1.047 260 A CA -0.862 51.147 52.037 -0.047 0.000 0.864 260 A CB 0.919 20.015 19.000 0.161 0.000 1.373 260 A HN 0.741 nan 8.150 nan 0.000 0.403 261 D N 0.870 121.007 120.400 -0.439 0.000 2.181 261 D HA 0.602 5.242 4.640 -0.000 0.000 0.248 261 D C -1.235 174.681 176.300 -0.641 0.000 1.020 261 D CA 0.504 54.290 54.000 -0.357 0.000 0.891 261 D CB 1.211 41.868 40.800 -0.238 0.000 1.187 261 D HN 0.415 nan 8.370 nan 0.000 0.443 262 Y N 0.086 120.318 120.300 -0.113 0.000 2.329 262 Y HA 0.484 5.033 4.550 -0.000 0.000 0.328 262 Y C 0.141 175.964 175.900 -0.130 0.000 0.992 262 Y CA -1.035 56.987 58.100 -0.130 0.000 1.151 262 Y CB 1.775 40.114 38.460 -0.201 0.000 1.150 262 Y HN 0.394 nan 8.280 nan 0.000 0.450 263 A N 3.331 125.995 122.820 -0.260 0.000 2.327 263 A HA 0.641 4.961 4.320 -0.000 0.000 0.283 263 A C 0.100 177.380 177.584 -0.508 0.000 1.127 263 A CA -0.500 51.143 52.037 -0.657 0.000 0.810 263 A CB 0.148 18.364 19.000 -1.307 0.000 1.066 263 A HN 0.944 nan 8.150 nan 0.000 0.492 264 M N 0.655 119.974 119.600 -0.468 0.000 2.505 264 M HA -0.155 4.325 4.480 -0.000 0.000 0.194 264 M C -0.574 175.780 176.300 0.089 0.000 0.771 264 M CA 0.557 55.745 55.300 -0.186 0.000 0.553 264 M CB -1.754 30.709 32.600 -0.227 0.000 1.354 264 M HN 0.723 nan 8.290 nan 0.000 0.874 265 F N 1.549 121.526 119.950 0.045 0.000 2.396 265 F HA 0.666 5.193 4.527 -0.000 0.000 0.343 265 F C 0.300 176.148 175.800 0.080 0.000 1.104 265 F CA 0.171 58.239 58.000 0.113 0.000 1.161 265 F CB 0.604 39.700 39.000 0.160 0.000 1.146 265 F HN 0.172 nan 8.300 nan 0.000 0.522 266 K N 4.519 124.499 120.400 -0.701 0.000 2.546 266 K HA 0.573 4.893 4.320 -0.000 0.000 0.264 266 K C -1.856 174.290 176.600 -0.757 0.000 0.937 266 K CA -1.044 54.892 56.287 -0.585 0.000 0.833 266 K CB 2.680 35.059 32.500 -0.203 0.000 1.378 266 K HN 0.397 nan 8.250 nan 0.000 0.432 267 V N 1.800 121.449 119.914 -0.442 0.000 2.409 267 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 267 V C 0.518 176.681 176.094 0.115 0.000 1.020 267 V CA -0.658 61.535 62.300 -0.178 0.000 0.848 267 V CB 1.530 33.314 31.823 -0.065 0.000 0.990 267 V HN 0.947 nan 8.190 nan 0.000 0.430 268 G N 6.085 114.921 108.800 0.059 0.000 2.651 268 G HA2 0.430 4.390 3.960 -0.000 0.000 0.260 268 G HA3 0.430 4.390 3.960 -0.000 0.000 0.260 268 G C -2.420 172.276 174.900 -0.340 0.000 1.216 268 G CA -0.827 44.260 45.100 -0.021 0.000 0.913 268 G HN 0.554 nan 8.290 nan 0.000 0.535 269 P HA 0.117 nan 4.420 nan 0.000 0.276 269 P C 0.475 177.326 177.300 -0.748 0.000 1.261 269 P CA -0.258 62.311 63.100 -0.886 0.000 0.800 269 P CB 1.651 33.071 31.700 -0.467 0.000 1.066 270 E N 1.237 120.902 120.200 -0.892 0.000 2.097 270 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 270 E C 1.920 178.296 176.600 -0.374 0.000 1.000 270 E CA 1.698 57.540 56.400 -0.931 0.000 0.804 270 E CB -0.581 28.889 29.700 -0.383 0.000 0.740 270 E HN 0.493 nan 8.360 nan 0.000 0.454 271 A N 0.678 123.348 122.820 -0.250 0.000 2.032 271 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 271 A C 1.601 179.110 177.584 -0.125 0.000 1.165 271 A CA 1.891 53.842 52.037 -0.143 0.000 0.645 271 A CB -0.195 18.742 19.000 -0.106 0.000 0.807 271 A HN 0.307 nan 8.150 nan 0.000 0.453 272 D N -1.086 119.224 120.400 -0.150 0.000 2.772 272 D HA 0.185 4.825 4.640 -0.000 0.000 0.272 272 D C -0.210 176.074 176.300 -0.026 0.000 1.314 272 D CA -0.249 53.704 54.000 -0.079 0.000 0.835 272 D CB -0.208 40.552 40.800 -0.068 0.000 1.080 272 D HN 0.020 nan 8.370 nan 0.000 0.482 273 K N 0.864 121.251 120.400 -0.022 0.000 3.078 273 K HA -0.271 4.049 4.320 -0.000 0.000 0.261 273 K C -0.500 176.331 176.600 0.384 0.000 0.947 273 K CA 0.474 56.906 56.287 0.241 0.000 0.702 273 K CB -2.553 30.084 32.500 0.228 0.000 1.318 273 K HN 0.560 nan 8.250 nan 0.000 0.473 274 Y N -1.895 118.533 120.300 0.214 0.000 3.168 274 Y HA -0.316 4.234 4.550 -0.000 0.000 0.207 274 Y C 1.058 177.150 175.900 0.320 0.000 1.280 274 Y CA 1.176 59.372 58.100 0.161 0.000 1.235 274 Y CB -1.826 36.677 38.460 0.071 0.000 1.370 274 Y HN 0.388 nan 8.280 nan 0.000 0.537 275 R N 0.989 121.653 120.500 0.273 0.000 2.638 275 R HA 0.265 4.605 4.340 -0.000 0.000 0.268 275 R C -0.050 176.260 176.300 0.017 0.000 1.006 275 R CA -0.390 55.824 56.100 0.190 0.000 1.088 275 R CB 0.321 30.655 30.300 0.057 0.000 0.950 275 R HN 0.350 nan 8.270 nan 0.000 0.419 276 L N 3.983 125.063 121.223 -0.239 0.000 2.309 276 L HA 0.489 4.828 4.340 -0.000 0.000 0.282 276 L C -0.998 175.631 176.870 -0.403 0.000 1.036 276 L CA 0.275 54.730 54.840 -0.640 0.000 0.806 276 L CB 1.860 43.058 42.059 -1.435 0.000 1.220 276 L HN 0.881 nan 8.230 nan 0.000 0.429 277 T N 1.791 116.135 114.554 -0.350 0.000 2.923 277 T HA 0.701 5.051 4.350 -0.000 0.000 0.311 277 T C -1.000 173.669 174.700 -0.052 0.000 1.183 277 T CA -0.596 61.367 62.100 -0.229 0.000 1.020 277 T CB 1.259 70.016 68.868 -0.185 0.000 1.165 277 T HN 0.710 nan 8.240 nan 0.000 0.482 278 Y N -0.756 119.528 120.300 -0.027 0.000 2.597 278 Y HA 0.861 5.411 4.550 -0.000 0.000 0.340 278 Y C 0.751 176.683 175.900 0.053 0.000 1.097 278 Y CA -1.207 56.929 58.100 0.060 0.000 1.037 278 Y CB 0.988 39.592 38.460 0.239 0.000 1.305 278 Y HN 0.752 nan 8.280 nan 0.000 0.463 279 A N 1.251 124.152 122.820 0.135 0.000 1.878 279 A HA 0.343 4.662 4.320 -0.000 0.000 0.213 279 A C -0.288 177.512 177.584 0.360 0.000 1.192 279 A CA 1.708 53.818 52.037 0.122 0.000 0.619 279 A CB -0.472 18.559 19.000 0.053 0.000 0.837 279 A HN 1.028 nan 8.150 nan 0.000 0.446 280 Y N -5.276 115.274 120.300 0.416 0.000 2.677 280 Y HA 0.594 5.144 4.550 -0.000 0.000 0.334 280 Y C -0.884 175.282 175.900 0.443 0.000 1.196 280 Y CA -2.462 55.912 58.100 0.458 0.000 1.059 280 Y CB 0.249 38.858 38.460 0.248 0.000 1.315 280 Y HN 0.081 nan 8.280 nan 0.000 0.455 281 F N 2.618 122.814 119.950 0.410 0.000 2.471 281 F HA 0.621 5.148 4.527 -0.000 0.000 0.365 281 F C 0.749 176.610 175.800 0.102 0.000 1.095 281 F CA -0.369 57.610 58.000 -0.034 0.000 1.174 281 F CB 1.201 40.191 39.000 -0.017 0.000 1.105 281 F HN 0.788 nan 8.300 nan 0.000 0.535 282 A N 4.746 127.246 122.820 -0.533 0.000 2.238 282 A HA 0.540 4.860 4.320 -0.000 0.000 0.208 282 A C 1.041 178.271 177.584 -0.591 0.000 1.177 282 A CA 0.592 52.454 52.037 -0.291 0.000 0.804 282 A CB -1.293 17.659 19.000 -0.080 0.000 0.823 282 A HN 1.663 nan 8.150 nan 0.000 0.482 283 G N -2.872 105.027 108.800 -1.502 0.000 2.497 283 G HA2 0.538 4.498 3.960 -0.000 0.000 0.686 283 G HA3 0.538 4.498 3.960 -0.000 0.000 0.686 283 G C 0.015 174.488 174.900 -0.711 0.000 1.288 283 G CA -0.322 44.215 45.100 -0.938 0.000 0.899 283 G HN 2.301 nan 8.290 nan 0.000 0.608 284 G N -0.256 108.464 108.800 -0.133 0.000 2.397 284 G HA2 0.544 4.504 3.960 -0.000 0.000 0.453 284 G HA3 0.544 4.504 3.960 -0.000 0.000 0.453 284 G C 0.135 175.108 174.900 0.121 0.000 1.579 284 G CA 0.615 45.700 45.100 -0.025 0.000 0.906 284 G HN 1.829 nan 8.290 nan 0.000 0.675 285 D N 0.124 120.517 120.400 -0.011 0.000 2.392 285 D HA 0.151 4.790 4.640 -0.000 0.000 0.228 285 D C 1.902 178.150 176.300 -0.087 0.000 1.003 285 D CA 1.203 55.199 54.000 -0.008 0.000 0.917 285 D CB 0.031 40.812 40.800 -0.033 0.000 0.890 285 D HN 0.871 nan 8.370 nan 0.000 0.532 286 A N 0.086 122.807 122.820 -0.166 0.000 2.178 286 A HA 0.519 4.839 4.320 -0.000 0.000 0.211 286 A C 1.352 179.154 177.584 0.364 0.000 1.157 286 A CA 0.597 52.498 52.037 -0.226 0.000 0.780 286 A CB -0.455 18.220 19.000 -0.541 0.000 0.828 286 A HN 0.601 nan 8.150 nan 0.000 0.476 287 G N -0.525 108.464 108.800 0.315 0.000 2.730 287 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 287 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 287 G C -0.686 174.236 174.900 0.037 0.000 1.343 287 G CA -0.054 45.145 45.100 0.166 0.000 0.826 287 G HN 0.417 nan 8.290 nan 0.000 0.582 288 D N 0.744 120.834 120.400 -0.518 0.000 2.564 288 D HA 0.594 5.233 4.640 -0.000 0.000 0.226 288 D C 1.408 177.576 176.300 -0.220 0.000 1.149 288 D CA 0.690 54.358 54.000 -0.554 0.000 0.994 288 D CB 0.278 40.404 40.800 -1.124 0.000 1.029 288 D HN 0.913 nan 8.370 nan 0.000 0.517 289 A N 2.532 125.048 122.820 -0.507 0.000 2.066 289 A HA -0.089 4.230 4.320 -0.000 0.000 0.218 289 A C 1.573 179.121 177.584 -0.060 0.000 1.157 289 A CA 0.446 52.119 52.037 -0.607 0.000 0.670 289 A CB -0.594 17.545 19.000 -1.435 0.000 0.804 289 A HN 0.478 nan 8.150 nan 0.000 0.453 290 F N 0.348 120.227 119.950 -0.119 0.000 2.494 290 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 290 F C 1.614 177.580 175.800 0.276 0.000 1.106 290 F CA 1.110 59.216 58.000 0.177 0.000 1.452 290 F CB -0.708 38.296 39.000 0.007 0.000 1.085 290 F HN 0.354 nan 8.300 nan 0.000 0.569 291 D N -0.430 120.193 120.400 0.373 0.000 2.349 291 D HA 0.277 4.917 4.640 -0.000 0.000 0.224 291 D C 0.931 177.322 176.300 0.150 0.000 1.029 291 D CA 0.924 55.080 54.000 0.260 0.000 0.879 291 D CB 0.023 40.935 40.800 0.186 0.000 0.906 291 D HN 0.276 nan 8.370 nan 0.000 0.528 292 G N -0.574 108.318 108.800 0.153 0.000 2.730 292 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.686 292 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.686 292 G C -0.934 174.039 174.900 0.121 0.000 1.343 292 G CA -0.477 44.682 45.100 0.099 0.000 0.826 292 G HN 0.191 nan 8.290 nan 0.000 0.582 293 F N 0.321 120.138 119.950 -0.221 0.000 2.654 293 F HA 0.560 5.087 4.527 -0.000 0.000 0.308 293 F C -0.964 174.555 175.800 -0.467 0.000 1.108 293 F CA -1.016 56.729 58.000 -0.426 0.000 0.957 293 F CB 2.237 40.796 39.000 -0.736 0.000 1.309 293 F HN 0.509 nan 8.300 nan 0.000 0.446 294 D N 4.223 124.082 120.400 -0.902 0.000 2.428 294 D HA 0.167 4.807 4.640 -0.000 0.000 0.221 294 D C 0.462 176.464 176.300 -0.496 0.000 1.123 294 D CA 0.105 53.795 54.000 -0.517 0.000 0.869 294 D CB 0.509 41.081 40.800 -0.380 0.000 1.032 294 D HN 0.391 nan 8.370 nan 0.000 0.506 295 F N 1.008 120.962 119.950 0.008 0.000 2.558 295 F HA 0.119 4.646 4.527 -0.000 0.000 0.298 295 F C 2.294 178.129 175.800 0.058 0.000 1.119 295 F CA 0.698 58.768 58.000 0.116 0.000 1.451 295 F CB 0.204 39.299 39.000 0.158 0.000 1.091 295 F HN 0.643 nan 8.300 nan 0.000 0.563 296 G N -0.405 108.499 108.800 0.173 0.000 2.213 296 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.236 296 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.236 296 G C 0.992 175.963 174.900 0.120 0.000 0.991 296 G CA 0.414 45.580 45.100 0.111 0.000 0.629 296 G HN 0.314 nan 8.290 nan 0.000 0.517 297 D N 0.643 121.140 120.400 0.162 0.000 2.219 297 D HA 0.108 4.748 4.640 -0.000 0.000 0.205 297 D C 0.642 177.002 176.300 0.100 0.000 0.970 297 D CA 1.625 55.697 54.000 0.120 0.000 0.851 297 D CB 0.367 41.234 40.800 0.113 0.000 0.943 297 D HN 0.549 nan 8.370 nan 0.000 0.488 298 D N -1.951 118.518 120.400 0.115 0.000 2.706 298 D HA 0.095 4.735 4.640 -0.000 0.000 0.225 298 D C -2.320 174.042 176.300 0.103 0.000 1.241 298 D CA -1.431 52.631 54.000 0.105 0.000 0.784 298 D CB 2.308 43.182 40.800 0.124 0.000 1.521 298 D HN -0.348 nan 8.370 nan 0.000 0.461 299 P HA -0.029 nan 4.420 nan 0.000 0.216 299 P C 0.959 178.301 177.300 0.069 0.000 1.153 299 P CA 0.978 64.107 63.100 0.049 0.000 0.848 299 P CB 0.269 31.986 31.700 0.028 0.000 0.787 300 S N -0.491 115.282 115.700 0.122 0.000 2.653 300 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 300 S C 1.234 176.000 174.600 0.276 0.000 0.970 300 S CA 0.605 58.907 58.200 0.169 0.000 0.947 300 S CB -1.073 62.297 63.200 0.284 0.000 0.771 300 S HN 0.196 nan 8.310 nan 0.000 0.538 301 D N 2.375 122.910 120.400 0.224 0.000 2.126 301 D HA -0.164 4.476 4.640 -0.000 0.000 0.190 301 D C 1.842 178.250 176.300 0.180 0.000 1.001 301 D CA 1.252 55.399 54.000 0.244 0.000 0.841 301 D CB -0.189 40.730 40.800 0.198 0.000 0.949 301 D HN 0.408 nan 8.370 nan 0.000 0.446 302 K N -0.665 119.778 120.400 0.072 0.000 2.147 302 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 302 K C 2.061 178.687 176.600 0.044 0.000 1.049 302 K CA 0.720 57.024 56.287 0.028 0.000 0.936 302 K CB -0.286 32.201 32.500 -0.022 0.000 0.722 302 K HN 0.105 nan 8.250 nan 0.000 0.446 303 F N -0.132 119.742 119.950 -0.126 0.000 2.325 303 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 303 F C 0.989 176.612 175.800 -0.296 0.000 1.090 303 F CA 0.991 58.829 58.000 -0.271 0.000 1.392 303 F CB 0.094 38.820 39.000 -0.458 0.000 1.053 303 F HN -0.047 nan 8.300 nan 0.000 0.521 304 F N -0.149 119.733 119.950 -0.113 0.000 2.749 304 F HA 0.130 4.657 4.527 -0.000 0.000 0.300 304 F C 2.121 177.801 175.800 -0.198 0.000 1.103 304 F CA 0.927 58.794 58.000 -0.221 0.000 1.342 304 F CB -0.690 38.262 39.000 -0.081 0.000 1.098 304 F HN 0.037 nan 8.300 nan 0.000 0.586 305 T N -3.262 111.323 114.554 0.052 0.000 3.129 305 T HA 0.202 4.552 4.350 -0.000 0.000 0.267 305 T C 0.622 175.249 174.700 -0.122 0.000 1.018 305 T CA -0.033 62.089 62.100 0.038 0.000 0.903 305 T CB -0.620 68.430 68.868 0.302 0.000 1.067 305 T HN 0.044 nan 8.240 nan 0.000 0.549 306 S N 0.455 116.041 115.700 -0.191 0.000 2.632 306 S HA 0.388 4.858 4.470 -0.000 0.000 0.271 306 S C 0.345 174.733 174.600 -0.353 0.000 1.260 306 S CA -0.720 57.393 58.200 -0.145 0.000 1.010 306 S CB 0.715 63.858 63.200 -0.094 0.000 0.965 306 S HN 0.403 nan 8.310 nan 0.000 0.534 307 H N -0.132 118.928 119.070 -0.016 0.000 3.017 307 H HA 0.268 4.824 4.556 -0.000 0.000 0.255 307 H C 0.162 175.335 175.328 -0.259 0.000 0.990 307 H CA -0.252 55.695 56.048 -0.170 0.000 1.205 307 H CB -0.057 29.455 29.762 -0.417 0.000 1.460 307 H HN 0.582 nan 8.280 nan 0.000 0.478 308 N N 1.134 119.794 118.700 -0.067 0.000 2.447 308 N HA 0.001 4.741 4.740 -0.000 0.000 0.263 308 N C 1.279 176.650 175.510 -0.231 0.000 1.226 308 N CA 1.525 54.423 53.050 -0.253 0.000 0.906 308 N CB 0.483 38.634 38.487 -0.560 0.000 1.060 308 N HN 0.628 nan 8.380 nan 0.000 0.468 309 G N 2.665 111.326 108.800 -0.232 0.000 2.194 309 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 309 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 309 G C 0.175 175.022 174.900 -0.088 0.000 0.987 309 G CA 0.022 45.031 45.100 -0.152 0.000 0.635 309 G HN 0.518 nan 8.290 nan 0.000 0.520 310 M N 0.956 120.511 119.600 -0.076 0.000 2.240 310 M HA 0.412 4.892 4.480 -0.000 0.000 0.333 310 M C 0.846 177.262 176.300 0.194 0.000 1.110 310 M CA -0.060 55.266 55.300 0.044 0.000 1.173 310 M CB 0.569 33.226 32.600 0.096 0.000 1.458 310 M HN 0.347 nan 8.290 nan 0.000 0.458 311 Q N 0.249 120.179 119.800 0.217 0.000 2.221 311 Q HA 0.409 4.748 4.340 -0.000 0.000 0.242 311 Q C -1.081 175.144 176.000 0.375 0.000 0.940 311 Q CA -0.600 55.394 55.803 0.318 0.000 0.896 311 Q CB 1.399 30.251 28.738 0.190 0.000 1.226 311 Q HN 0.478 nan 8.270 nan 0.000 0.463 312 F N 0.669 120.796 119.950 0.295 0.000 2.429 312 F HA 0.169 4.696 4.527 -0.000 0.000 0.348 312 F C -0.287 175.651 175.800 0.230 0.000 1.109 312 F CA 0.460 58.472 58.000 0.020 0.000 1.232 312 F CB 0.855 39.787 39.000 -0.113 0.000 1.157 312 F HN 0.286 nan 8.300 nan 0.000 0.564 313 S N 2.120 117.588 115.700 -0.387 0.000 2.536 313 S HA 0.690 5.159 4.470 -0.000 0.000 0.287 313 S C -0.649 173.832 174.600 -0.199 0.000 1.101 313 S CA -0.785 57.361 58.200 -0.090 0.000 0.950 313 S CB 1.905 65.045 63.200 -0.100 0.000 1.056 313 S HN 0.745 nan 8.310 nan 0.000 0.481 314 T N -0.912 113.669 114.554 0.045 0.000 2.901 314 T HA 0.466 4.816 4.350 -0.000 0.000 0.293 314 T C 1.204 175.898 174.700 -0.010 0.000 1.084 314 T CA -1.097 61.013 62.100 0.017 0.000 1.008 314 T CB 0.875 69.823 68.868 0.134 0.000 1.170 314 T HN 0.846 nan 8.240 nan 0.000 0.509 315 W N 2.060 123.401 121.300 0.068 0.000 2.313 315 W HA -0.160 4.500 4.660 -0.000 0.000 0.293 315 W C 0.325 176.870 176.519 0.043 0.000 1.216 315 W CA 1.915 59.285 57.345 0.043 0.000 1.223 315 W CB -0.905 28.581 29.460 0.044 0.000 1.138 315 W HN 0.781 nan 8.180 nan 0.000 0.535 316 D N -0.570 119.306 120.400 -0.874 0.000 2.340 316 D HA -0.004 4.636 4.640 -0.000 0.000 0.217 316 D C -0.122 175.941 176.300 -0.395 0.000 1.081 316 D CA -0.023 53.484 54.000 -0.821 0.000 0.842 316 D CB -0.808 39.152 40.800 -1.400 0.000 0.934 316 D HN 0.039 nan 8.370 nan 0.000 0.511 317 N N 1.097 119.642 118.700 -0.258 0.000 2.751 317 N HA 0.050 4.790 4.740 -0.000 0.000 0.238 317 N C -1.901 173.510 175.510 -0.165 0.000 1.351 317 N CA -0.302 52.575 53.050 -0.288 0.000 0.751 317 N CB 0.875 39.060 38.487 -0.503 0.000 1.342 317 N HN -0.086 nan 8.380 nan 0.000 0.540 318 D N 0.846 121.171 120.400 -0.126 0.000 2.343 318 D HA 0.269 4.909 4.640 -0.000 0.000 0.255 318 D C -0.226 176.033 176.300 -0.069 0.000 1.187 318 D CA 0.265 54.225 54.000 -0.067 0.000 0.875 318 D CB 0.559 41.330 40.800 -0.048 0.000 1.136 318 D HN 0.241 nan 8.370 nan 0.000 0.469 319 N N 3.242 121.925 118.700 -0.028 0.000 2.517 319 N HA 0.101 4.841 4.740 -0.000 0.000 0.285 319 N C -1.129 174.396 175.510 0.025 0.000 1.528 319 N CA -0.441 52.604 53.050 -0.008 0.000 0.892 319 N CB 0.519 39.013 38.487 0.012 0.000 1.356 319 N HN 0.515 nan 8.380 nan 0.000 0.495 320 D N -0.526 119.897 120.400 0.039 0.000 2.387 320 D HA 0.188 4.827 4.640 -0.000 0.000 0.255 320 D C 0.316 176.677 176.300 0.103 0.000 1.081 320 D CA -0.383 53.659 54.000 0.070 0.000 0.994 320 D CB 1.116 41.969 40.800 0.088 0.000 1.127 320 D HN -0.266 nan 8.370 nan 0.000 0.513 321 K N 0.827 121.293 120.400 0.110 0.000 2.751 321 K HA 0.267 4.587 4.320 -0.000 0.000 0.252 321 K C -0.919 175.815 176.600 0.224 0.000 1.277 321 K CA -0.362 56.017 56.287 0.154 0.000 1.226 321 K CB -0.898 31.706 32.500 0.175 0.000 1.658 321 K HN 0.363 nan 8.250 nan 0.000 0.303 322 F N -0.322 119.615 119.950 -0.020 0.000 2.703 322 F HA 0.119 4.646 4.527 -0.000 0.000 0.308 322 F C 1.024 176.800 175.800 -0.041 0.000 1.126 322 F CA -1.649 56.314 58.000 -0.061 0.000 0.959 322 F CB 1.634 40.575 39.000 -0.098 0.000 1.297 322 F HN 0.182 nan 8.300 nan 0.000 0.441 323 E N 1.612 121.656 120.200 -0.261 0.000 2.158 323 E HA 0.176 4.526 4.350 -0.000 0.000 0.191 323 E C 1.043 177.241 176.600 -0.671 0.000 0.982 323 E CA 0.861 57.038 56.400 -0.372 0.000 0.823 323 E CB 0.019 29.573 29.700 -0.244 0.000 0.766 323 E HN 0.827 nan 8.360 nan 0.000 0.468 324 G N 0.366 108.205 108.800 -1.601 0.000 2.485 324 G HA2 0.013 3.973 3.960 -0.000 0.000 0.260 324 G HA3 0.013 3.973 3.960 -0.000 0.000 0.260 324 G C -0.307 174.276 174.900 -0.529 0.000 1.459 324 G CA -0.352 44.070 45.100 -1.130 0.000 1.060 324 G HN 0.176 nan 8.290 nan 0.000 0.546 325 N N -1.411 117.171 118.700 -0.197 0.000 2.607 325 N HA 0.138 4.878 4.740 -0.000 0.000 0.271 325 N C 0.732 176.266 175.510 0.040 0.000 1.142 325 N CA -0.597 52.443 53.050 -0.017 0.000 0.810 325 N CB 0.984 39.467 38.487 -0.007 0.000 1.306 325 N HN 0.233 nan 8.380 nan 0.000 0.536 326 c N 1.584 120.236 118.600 0.087 0.000 2.425 326 c HA -0.031 4.539 4.570 -0.000 0.000 0.277 326 c C 2.610 176.682 174.090 -0.029 0.000 1.280 326 c CA 1.277 57.599 56.329 -0.012 0.000 1.744 326 c CB -1.215 41.268 42.510 -0.045 0.000 1.989 326 c HN 0.822 nan 8.230 nan 0.000 0.491 327 A N 0.306 123.130 122.820 0.007 0.000 1.898 327 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 327 A C 2.145 179.797 177.584 0.113 0.000 1.181 327 A CA 1.903 53.962 52.037 0.037 0.000 0.620 327 A CB -0.627 18.386 19.000 0.022 0.000 0.819 327 A HN 0.716 nan 8.150 nan 0.000 0.442 328 E N 0.109 120.387 120.200 0.130 0.000 2.046 328 E HA -0.269 4.081 4.350 -0.000 0.000 0.190 328 E C 2.277 178.909 176.600 0.053 0.000 0.982 328 E CA 1.324 57.816 56.400 0.154 0.000 0.800 328 E CB -0.259 29.540 29.700 0.165 0.000 0.756 328 E HN 0.858 nan 8.360 nan 0.000 0.449 329 Q N -0.009 119.766 119.800 -0.042 0.000 2.119 329 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 329 Q C 1.236 177.137 176.000 -0.166 0.000 0.972 329 Q CA 1.728 57.421 55.803 -0.182 0.000 0.847 329 Q CB -0.109 28.277 28.738 -0.587 0.000 0.903 329 Q HN 0.172 nan 8.270 nan 0.000 0.433 330 D N 0.706 121.048 120.400 -0.095 0.000 2.194 330 D HA 0.101 4.741 4.640 -0.000 0.000 0.204 330 D C 0.304 176.678 176.300 0.123 0.000 0.964 330 D CA 1.487 55.522 54.000 0.058 0.000 0.846 330 D CB 0.159 41.036 40.800 0.129 0.000 0.962 330 D HN 0.531 nan 8.370 nan 0.000 0.490 331 G N 0.296 109.163 108.800 0.112 0.000 2.470 331 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.286 331 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.286 331 G C 0.038 175.046 174.900 0.181 0.000 1.115 331 G CA 0.391 45.568 45.100 0.129 0.000 1.122 331 G HN 0.643 nan 8.290 nan 0.000 0.522 332 S N -1.360 114.469 115.700 0.215 0.000 2.683 332 S HA 0.895 5.365 4.470 -0.000 0.000 0.269 332 S C -0.168 174.490 174.600 0.097 0.000 1.165 332 S CA 0.087 58.441 58.200 0.257 0.000 0.840 332 S CB 1.416 64.805 63.200 0.316 0.000 1.169 332 S HN 1.972 nan 8.310 nan 0.000 0.490 333 G N 0.045 108.769 108.800 -0.127 0.000 2.609 333 G HA2 0.629 4.588 3.960 -0.000 0.000 0.308 333 G HA3 0.629 4.588 3.960 -0.000 0.000 0.308 333 G C -1.420 173.058 174.900 -0.703 0.000 1.369 333 G CA -0.610 43.978 45.100 -0.854 0.000 0.958 333 G HN 0.709 nan 8.290 nan 0.000 0.499 334 W N 2.873 123.314 121.300 -1.432 0.000 2.937 334 W HA 0.339 4.999 4.660 -0.000 0.000 0.360 334 W C -1.298 174.561 176.519 -1.100 0.000 1.215 334 W CA -1.260 55.434 57.345 -1.084 0.000 1.183 334 W CB 1.302 30.619 29.460 -0.238 0.000 1.458 334 W HN 0.420 nan 8.180 nan 0.000 0.574 335 W N 5.030 125.884 121.300 -0.743 0.000 2.072 335 W HA 0.213 4.873 4.660 -0.000 0.000 0.413 335 W C -0.062 176.445 176.519 -0.021 0.000 0.865 335 W CA -0.213 56.912 57.345 -0.366 0.000 1.579 335 W CB -0.154 29.071 29.460 -0.392 0.000 1.720 335 W HN -0.121 nan 8.180 nan 0.000 0.301 336 M N 1.677 121.354 119.600 0.129 0.000 2.235 336 M HA 0.051 4.531 4.480 -0.000 0.000 0.351 336 M C 0.846 177.176 176.300 0.051 0.000 1.178 336 M CA 0.229 55.622 55.300 0.155 0.000 1.143 336 M CB 0.918 33.545 32.600 0.045 0.000 1.530 336 M HN 0.250 nan 8.290 nan 0.000 0.461 337 N N 2.256 120.934 118.700 -0.036 0.000 1.828 337 N HA 0.190 4.930 4.740 -0.000 0.000 0.179 337 N C -0.386 175.070 175.510 -0.090 0.000 1.289 337 N CA 0.131 53.126 53.050 -0.093 0.000 1.010 337 N CB 0.531 38.894 38.487 -0.208 0.000 1.248 337 N HN 0.556 nan 8.380 nan 0.000 0.352 338 K N 0.407 120.726 120.400 -0.134 0.000 3.016 338 K HA 0.396 4.716 4.320 -0.000 0.000 0.226 338 K C -0.748 175.603 176.600 -0.415 0.000 1.245 338 K CA -0.282 55.762 56.287 -0.404 0.000 1.174 338 K CB -0.541 31.536 32.500 -0.705 0.000 1.572 338 K HN 0.552 nan 8.250 nan 0.000 0.462 339 c N -0.922 117.483 118.600 -0.325 0.000 2.764 339 c HA -0.205 4.365 4.570 -0.000 0.000 0.155 339 c C -1.013 172.912 174.090 -0.275 0.000 1.151 339 c CA 0.461 56.521 56.329 -0.448 0.000 1.121 339 c CB -1.421 40.636 42.510 -0.754 0.000 3.217 339 c HN 0.946 nan 8.230 nan 0.000 0.995 340 H N -1.345 117.779 119.070 0.090 0.000 3.005 340 H HA 0.670 5.226 4.556 -0.000 0.000 0.311 340 H C -0.366 175.232 175.328 0.451 0.000 1.366 340 H CA 0.084 56.330 56.048 0.330 0.000 1.210 340 H CB 0.658 30.678 29.762 0.429 0.000 1.894 340 H HN 1.213 nan 8.280 nan 0.000 0.520 341 A N 0.684 124.005 122.820 0.834 0.000 2.211 341 A HA 0.633 4.953 4.320 -0.000 0.000 0.208 341 A C 0.878 178.629 177.584 0.278 0.000 1.250 341 A CA 0.584 52.940 52.037 0.532 0.000 0.935 341 A CB 0.124 19.288 19.000 0.273 0.000 0.982 341 A HN 1.139 nan 8.150 nan 0.000 0.490 342 G N -0.663 108.371 108.800 0.390 0.000 2.723 342 G HA2 0.521 4.480 3.960 -0.000 0.000 0.295 342 G HA3 0.521 4.480 3.960 -0.000 0.000 0.295 342 G C -1.289 173.826 174.900 0.360 0.000 1.464 342 G CA -0.157 45.081 45.100 0.229 0.000 1.012 342 G HN 0.346 nan 8.290 nan 0.000 0.522 343 H N 4.146 123.140 119.070 -0.127 0.000 3.021 343 H HA 0.165 4.721 4.556 -0.000 0.000 0.293 343 H C -0.016 174.811 175.328 -0.835 0.000 1.244 343 H CA -0.684 54.794 56.048 -0.949 0.000 1.596 343 H CB 0.954 30.155 29.762 -0.934 0.000 1.720 343 H HN 0.360 nan 8.280 nan 0.000 0.537 344 L N 2.511 123.135 121.223 -0.997 0.000 2.610 344 L HA 0.035 4.375 4.340 -0.000 0.000 0.232 344 L C 0.585 177.074 176.870 -0.636 0.000 1.149 344 L CA 0.305 54.823 54.840 -0.537 0.000 0.872 344 L CB -0.208 41.814 42.059 -0.061 0.000 0.992 344 L HN 0.447 nan 8.230 nan 0.000 0.447 345 N N 0.434 118.558 118.700 -0.959 0.000 2.273 345 N HA 0.139 4.879 4.740 -0.000 0.000 0.231 345 N C 0.719 175.822 175.510 -0.677 0.000 1.134 345 N CA 0.042 52.749 53.050 -0.570 0.000 0.856 345 N CB 0.748 39.264 38.487 0.048 0.000 1.068 345 N HN 0.165 nan 8.380 nan 0.000 0.510 346 G N -0.570 107.622 108.800 -1.013 0.000 2.535 346 G HA2 0.311 4.271 3.960 -0.000 0.000 0.282 346 G HA3 0.311 4.271 3.960 -0.000 0.000 0.282 346 G C -0.153 174.537 174.900 -0.350 0.000 1.350 346 G CA -0.358 44.337 45.100 -0.675 0.000 1.039 346 G HN 0.001 nan 8.290 nan 0.000 0.509 347 V N 0.101 119.862 119.914 -0.256 0.000 2.572 347 V HA 0.049 4.169 4.120 -0.000 0.000 0.291 347 V C -0.241 175.585 176.094 -0.446 0.000 1.039 347 V CA -0.232 61.868 62.300 -0.332 0.000 1.055 347 V CB 0.668 32.225 31.823 -0.444 0.000 0.969 347 V HN 0.487 nan 8.190 nan 0.000 0.482 348 Y N 5.823 125.873 120.300 -0.416 0.000 2.480 348 Y HA 0.324 4.874 4.550 -0.000 0.000 0.341 348 Y C -0.422 175.263 175.900 -0.358 0.000 1.031 348 Y CA -0.138 57.802 58.100 -0.268 0.000 1.295 348 Y CB 0.161 38.547 38.460 -0.123 0.000 1.162 348 Y HN 0.563 nan 8.280 nan 0.000 0.523 349 Y N 4.446 124.544 120.300 -0.338 0.000 2.331 349 Y HA 0.255 4.805 4.550 -0.000 0.000 0.338 349 Y C 0.214 175.893 175.900 -0.368 0.000 0.992 349 Y CA -0.900 57.031 58.100 -0.282 0.000 1.121 349 Y CB 0.981 39.213 38.460 -0.380 0.000 1.184 349 Y HN 0.433 nan 8.280 nan 0.000 0.469 350 Q N 1.389 121.136 119.800 -0.088 0.000 2.337 350 Q HA 0.227 4.567 4.340 -0.000 0.000 0.270 350 Q C 1.092 176.591 176.000 -0.836 0.000 1.002 350 Q CA 1.241 56.849 55.803 -0.325 0.000 0.888 350 Q CB 1.141 29.848 28.738 -0.052 0.000 1.222 350 Q HN 1.089 nan 8.270 nan 0.000 0.400 351 G N 2.077 109.788 108.800 -1.815 0.000 2.253 351 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.251 351 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.251 351 G C 0.818 174.701 174.900 -1.695 0.000 0.998 351 G CA 0.487 44.732 45.100 -1.426 0.000 0.621 351 G HN 1.385 nan 8.290 nan 0.000 0.524 352 G N -1.525 106.208 108.800 -1.777 0.000 2.812 352 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 352 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 352 G C 0.572 175.042 174.900 -0.716 0.000 1.275 352 G CA 0.946 45.269 45.100 -1.296 0.000 0.769 352 G HN 1.744 nan 8.290 nan 0.000 0.527 353 T N 2.491 116.747 114.554 -0.496 0.000 2.799 353 T HA 0.552 4.902 4.350 -0.000 0.000 0.296 353 T C -0.100 174.544 174.700 -0.094 0.000 0.947 353 T CA 0.874 62.868 62.100 -0.176 0.000 1.141 353 T CB 0.321 69.127 68.868 -0.104 0.000 0.891 353 T HN 0.873 nan 8.240 nan 0.000 0.533 354 Y N 1.090 121.241 120.300 -0.249 0.000 2.790 354 Y HA 0.856 5.406 4.550 -0.000 0.000 0.323 354 Y C -0.164 175.610 175.900 -0.211 0.000 1.230 354 Y CA -1.520 56.367 58.100 -0.356 0.000 1.121 354 Y CB 0.935 38.842 38.460 -0.922 0.000 1.328 354 Y HN 0.607 nan 8.280 nan 0.000 0.514 355 S N -0.998 114.481 115.700 -0.368 0.000 2.672 355 S HA 0.341 4.811 4.470 -0.000 0.000 0.271 355 S C 0.014 174.174 174.600 -0.733 0.000 1.171 355 S CA -0.913 56.833 58.200 -0.756 0.000 0.817 355 S CB 1.817 64.681 63.200 -0.561 0.000 1.150 355 S HN 0.795 nan 8.310 nan 0.000 0.478 356 K N 0.042 119.780 120.400 -1.104 0.000 2.209 356 K HA 0.016 4.336 4.320 -0.000 0.000 0.204 356 K C 1.813 178.270 176.600 -0.238 0.000 1.048 356 K CA 1.266 57.193 56.287 -0.600 0.000 0.940 356 K CB -0.603 31.570 32.500 -0.544 0.000 0.729 356 K HN 0.693 nan 8.250 nan 0.000 0.451 357 A N -0.088 122.585 122.820 -0.245 0.000 2.235 357 A HA 0.010 4.330 4.320 -0.000 0.000 0.208 357 A C 1.716 179.272 177.584 -0.047 0.000 1.172 357 A CA 0.801 52.760 52.037 -0.129 0.000 0.786 357 A CB -0.003 18.915 19.000 -0.138 0.000 0.804 357 A HN 0.165 nan 8.150 nan 0.000 0.479 358 S N -0.966 114.733 115.700 -0.001 0.000 2.470 358 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 358 S C 0.974 175.677 174.600 0.170 0.000 1.006 358 S CA 1.029 59.298 58.200 0.114 0.000 0.934 358 S CB -0.004 63.302 63.200 0.177 0.000 0.778 358 S HN 0.663 nan 8.310 nan 0.000 0.517 359 T N 0.655 115.296 114.554 0.145 0.000 2.876 359 T HA 0.401 4.751 4.350 -0.000 0.000 0.289 359 T C -2.499 172.210 174.700 0.015 0.000 1.014 359 T CA -2.098 60.082 62.100 0.134 0.000 0.986 359 T CB 1.538 70.550 68.868 0.240 0.000 1.021 359 T HN -0.248 nan 8.240 nan 0.000 0.458 360 P HA -0.068 nan 4.420 nan 0.000 0.216 360 P C 0.789 178.006 177.300 -0.140 0.000 1.154 360 P CA 1.240 64.303 63.100 -0.061 0.000 0.865 360 P CB 0.162 31.838 31.700 -0.040 0.000 0.789 361 N N -1.766 116.758 118.700 -0.293 0.000 2.251 361 N HA 0.111 4.851 4.740 -0.000 0.000 0.217 361 N C 0.783 176.047 175.510 -0.411 0.000 1.124 361 N CA 0.671 53.442 53.050 -0.464 0.000 0.843 361 N CB 0.150 38.105 38.487 -0.887 0.000 1.024 361 N HN 0.090 nan 8.380 nan 0.000 0.501 362 G N 1.305 110.002 108.800 -0.171 0.000 2.321 362 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.287 362 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.287 362 G C -0.269 174.793 174.900 0.270 0.000 1.018 362 G CA 0.217 45.344 45.100 0.044 0.000 0.855 362 G HN 0.323 nan 8.290 nan 0.000 0.507 363 Y N 0.841 121.305 120.300 0.272 0.000 2.497 363 Y HA 0.282 4.832 4.550 -0.000 0.000 0.334 363 Y C 1.094 177.188 175.900 0.323 0.000 1.199 363 Y CA -0.868 57.377 58.100 0.242 0.000 1.425 363 Y CB 0.619 39.201 38.460 0.203 0.000 1.291 363 Y HN 0.374 nan 8.280 nan 0.000 0.562 364 D N 1.532 122.097 120.400 0.275 0.000 2.564 364 D HA 0.023 4.663 4.640 -0.000 0.000 0.226 364 D C 0.092 176.547 176.300 0.259 0.000 1.149 364 D CA -0.523 53.459 54.000 -0.031 0.000 0.994 364 D CB -0.568 39.781 40.800 -0.752 0.000 1.029 364 D HN 0.544 nan 8.370 nan 0.000 0.517 365 N N 0.443 119.393 118.700 0.417 0.000 2.279 365 N HA 0.098 4.838 4.740 -0.000 0.000 0.226 365 N C 0.608 176.201 175.510 0.138 0.000 1.126 365 N CA -0.581 52.645 53.050 0.294 0.000 0.846 365 N CB 0.294 38.964 38.487 0.305 0.000 1.050 365 N HN 0.266 nan 8.380 nan 0.000 0.502 366 G N 0.248 109.083 108.800 0.058 0.000 2.535 366 G HA2 0.452 4.412 3.960 -0.000 0.000 0.282 366 G HA3 0.452 4.412 3.960 -0.000 0.000 0.282 366 G C -0.136 174.663 174.900 -0.168 0.000 1.350 366 G CA -0.823 44.191 45.100 -0.144 0.000 1.039 366 G HN 0.281 nan 8.290 nan 0.000 0.509 367 I N 1.473 121.936 120.570 -0.177 0.000 2.293 367 I HA 0.186 4.356 4.170 -0.000 0.000 0.299 367 I C 0.376 176.484 176.117 -0.015 0.000 1.153 367 I CA 0.218 61.393 61.300 -0.207 0.000 1.302 367 I CB -0.450 37.438 38.000 -0.186 0.000 1.460 367 I HN 0.279 nan 8.210 nan 0.000 0.552 368 I N 2.698 123.266 120.570 -0.003 0.000 2.750 368 I HA 0.555 4.725 4.170 -0.000 0.000 0.308 368 I C -1.061 175.246 176.117 0.317 0.000 1.016 368 I CA -0.630 60.764 61.300 0.158 0.000 1.098 368 I CB 2.710 40.767 38.000 0.096 0.000 1.279 368 I HN 0.615 nan 8.210 nan 0.000 0.454 369 W N 4.913 126.271 121.300 0.098 0.000 2.258 369 W HA 0.438 5.097 4.660 -0.000 0.000 0.287 369 W C 0.270 176.810 176.519 0.035 0.000 1.024 369 W CA -0.463 56.943 57.345 0.100 0.000 1.377 369 W CB 2.007 31.560 29.460 0.154 0.000 1.351 369 W HN 0.914 nan 8.180 nan 0.000 0.334 370 A N 1.568 124.274 122.820 -0.189 0.000 2.042 370 A HA -0.291 4.029 4.320 -0.000 0.000 0.222 370 A C 1.951 179.065 177.584 -0.785 0.000 1.167 370 A CA 2.924 54.665 52.037 -0.493 0.000 0.649 370 A CB -0.671 17.905 19.000 -0.706 0.000 0.809 370 A HN 0.570 nan 8.150 nan 0.000 0.457 371 T N -6.137 108.058 114.554 -0.599 0.000 3.055 371 T HA -0.079 4.271 4.350 -0.000 0.000 0.265 371 T C 1.395 176.186 174.700 0.151 0.000 1.111 371 T CA 1.121 63.073 62.100 -0.247 0.000 1.118 371 T CB -0.181 68.601 68.868 -0.143 0.000 0.909 371 T HN 0.622 nan 8.240 nan 0.000 0.501 372 W N 1.597 122.938 121.300 0.068 0.000 2.699 372 W HA 0.572 5.232 4.660 -0.000 0.000 0.267 372 W C 0.161 176.697 176.519 0.029 0.000 1.182 372 W CA -0.096 57.327 57.345 0.130 0.000 1.453 372 W CB 0.530 30.141 29.460 0.251 0.000 1.054 372 W HN -0.075 nan 8.180 nan 0.000 0.595 373 K N -0.535 119.895 120.400 0.049 0.000 2.443 373 K HA 0.338 4.658 4.320 -0.000 0.000 0.251 373 K C -0.235 176.338 176.600 -0.044 0.000 0.972 373 K CA -0.592 55.582 56.287 -0.189 0.000 0.833 373 K CB 1.791 34.139 32.500 -0.254 0.000 1.317 373 K HN -0.276 nan 8.250 nan 0.000 0.441 374 T N 0.180 114.715 114.554 -0.033 0.000 2.795 374 T HA 0.022 4.372 4.350 -0.000 0.000 0.314 374 T C 1.268 175.992 174.700 0.040 0.000 1.069 374 T CA 0.215 62.344 62.100 0.048 0.000 1.071 374 T CB 0.398 69.326 68.868 0.101 0.000 0.988 374 T HN 0.653 nan 8.240 nan 0.000 0.543 375 R N 1.136 121.588 120.500 -0.081 0.000 2.241 375 R HA -0.049 4.291 4.340 -0.000 0.000 0.224 375 R C 0.752 176.727 176.300 -0.542 0.000 1.101 375 R CA 1.138 57.043 56.100 -0.325 0.000 0.995 375 R CB -0.292 29.626 30.300 -0.636 0.000 0.870 375 R HN 0.744 nan 8.270 nan 0.000 0.463 376 W N 0.208 121.431 121.300 -0.129 0.000 3.151 376 W HA 0.268 4.928 4.660 -0.000 0.000 0.424 376 W C -0.642 175.773 176.519 -0.172 0.000 1.012 376 W CA -0.943 56.080 57.345 -0.538 0.000 2.018 376 W CB 0.203 29.362 29.460 -0.502 0.000 1.087 376 W HN -0.015 nan 8.180 nan 0.000 0.740 377 Y N 1.073 121.468 120.300 0.158 0.000 2.329 377 Y HA 0.468 5.018 4.550 -0.000 0.000 0.328 377 Y C -0.345 175.716 175.900 0.267 0.000 0.992 377 Y CA -1.357 56.864 58.100 0.202 0.000 1.151 377 Y CB 1.330 39.839 38.460 0.082 0.000 1.150 377 Y HN -0.240 nan 8.280 nan 0.000 0.450 378 S N 7.285 123.028 115.700 0.071 0.000 2.480 378 S HA 0.545 5.015 4.470 -0.000 0.000 0.286 378 S C -0.184 174.473 174.600 0.094 0.000 1.180 378 S CA -0.932 57.306 58.200 0.064 0.000 1.075 378 S CB 0.164 63.339 63.200 -0.042 0.000 0.996 378 S HN 0.643 nan 8.310 nan 0.000 0.487 379 M N 4.074 123.777 119.600 0.172 0.000 2.240 379 M HA 0.181 4.661 4.480 -0.000 0.000 0.317 379 M C 1.412 177.658 176.300 -0.089 0.000 1.087 379 M CA 0.333 55.735 55.300 0.170 0.000 1.176 379 M CB -0.179 32.496 32.600 0.126 0.000 1.439 379 M HN 0.814 nan 8.290 nan 0.000 0.452 380 K N 0.914 121.011 120.400 -0.506 0.000 2.137 380 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 380 K C -0.166 176.234 176.600 -0.332 0.000 1.052 380 K CA 1.135 56.791 56.287 -1.052 0.000 0.961 380 K CB 0.588 32.170 32.500 -1.530 0.000 0.741 380 K HN 0.558 nan 8.250 nan 0.000 0.452 381 K N 0.403 120.678 120.400 -0.207 0.000 2.527 381 K HA 0.191 4.511 4.320 -0.000 0.000 0.260 381 K C -1.272 175.257 176.600 -0.118 0.000 0.937 381 K CA -0.770 55.449 56.287 -0.115 0.000 0.826 381 K CB 2.198 34.612 32.500 -0.143 0.000 1.359 381 K HN 0.101 nan 8.250 nan 0.000 0.434 382 T N -1.729 112.751 114.554 -0.123 0.000 2.896 382 T HA 0.667 5.017 4.350 -0.000 0.000 0.297 382 T C -0.782 173.804 174.700 -0.190 0.000 1.108 382 T CA -0.606 61.395 62.100 -0.165 0.000 1.004 382 T CB 1.969 70.752 68.868 -0.141 0.000 1.159 382 T HN 0.374 nan 8.240 nan 0.000 0.499 383 T N 2.460 116.867 114.554 -0.244 0.000 3.172 383 T HA 0.514 4.864 4.350 -0.000 0.000 0.320 383 T C -0.912 173.576 174.700 -0.352 0.000 1.085 383 T CA -0.632 61.296 62.100 -0.287 0.000 1.052 383 T CB 1.269 69.962 68.868 -0.292 0.000 1.107 383 T HN 0.728 nan 8.240 nan 0.000 0.458 384 M N 4.004 123.331 119.600 -0.455 0.000 2.181 384 M HA 0.532 5.012 4.480 -0.000 0.000 0.323 384 M C -0.548 175.192 176.300 -0.933 0.000 1.004 384 M CA -0.706 54.187 55.300 -0.679 0.000 0.941 384 M CB 1.825 33.992 32.600 -0.721 0.000 1.579 384 M HN 0.572 nan 8.290 nan 0.000 0.427 385 K N 3.885 123.907 120.400 -0.631 0.000 2.551 385 K HA 0.823 5.142 4.320 -0.000 0.000 0.269 385 K C -1.456 175.182 176.600 0.063 0.000 0.949 385 K CA -0.961 55.161 56.287 -0.274 0.000 0.849 385 K CB 2.260 34.684 32.500 -0.125 0.000 1.411 385 K HN 0.780 nan 8.250 nan 0.000 0.432 386 I N -0.719 120.030 120.570 0.298 0.000 2.740 386 I HA 0.711 4.881 4.170 -0.000 0.000 0.303 386 I C -0.972 175.379 176.117 0.390 0.000 1.044 386 I CA -1.228 60.295 61.300 0.372 0.000 1.064 386 I CB 1.900 40.078 38.000 0.298 0.000 1.249 386 I HN 0.786 nan 8.210 nan 0.000 0.433 387 I N 4.108 124.805 120.570 0.213 0.000 2.802 387 I HA 0.524 4.694 4.170 -0.000 0.000 0.298 387 I C -2.685 173.373 176.117 -0.099 0.000 1.176 387 I CA -2.349 58.848 61.300 -0.172 0.000 1.025 387 I CB 3.394 40.776 38.000 -1.029 0.000 1.243 387 I HN 0.413 nan 8.210 nan 0.000 0.424 388 P HA -0.003 nan 4.420 nan 0.000 0.265 388 P C 0.146 177.354 177.300 -0.154 0.000 1.193 388 P CA 0.187 63.047 63.100 -0.401 0.000 0.765 388 P CB 0.273 31.741 31.700 -0.387 0.000 0.823 389 F N 5.040 124.857 119.950 -0.222 0.000 2.115 389 F HA -0.294 4.233 4.527 -0.000 0.000 0.300 389 F C 1.731 177.461 175.800 -0.118 0.000 1.092 389 F CA 2.289 60.217 58.000 -0.120 0.000 1.245 389 F CB -1.220 37.744 39.000 -0.060 0.000 0.995 389 F HN 0.397 nan 8.300 nan 0.000 0.481 390 N N -0.080 118.488 118.700 -0.220 0.000 2.334 390 N HA -0.224 4.516 4.740 -0.000 0.000 0.187 390 N C 1.425 176.765 175.510 -0.284 0.000 1.016 390 N CA 1.316 54.196 53.050 -0.284 0.000 0.879 390 N CB -0.614 37.766 38.487 -0.178 0.000 0.965 390 N HN 0.139 nan 8.380 nan 0.000 0.438 391 R N 0.008 120.346 120.500 -0.270 0.000 2.235 391 R HA 0.176 4.516 4.340 -0.000 0.000 0.213 391 R C 0.669 176.827 176.300 -0.237 0.000 1.059 391 R CA 0.234 56.178 56.100 -0.259 0.000 0.997 391 R CB -0.537 29.566 30.300 -0.329 0.000 0.884 391 R HN 0.395 nan 8.270 nan 0.000 0.462 398 Q N 0.306 120.123 119.800 0.028 0.000 2.409 398 Q HA 0.450 4.790 4.340 -0.000 0.000 0.345 398 Q C -0.424 175.604 176.000 0.047 0.000 0.847 398 Q CA -0.560 55.263 55.803 0.033 0.000 1.092 398 Q CB 0.812 29.563 28.738 0.021 0.000 1.377 398 Q HN 0.443 nan 8.270 nan 0.000 0.399 399 Q N 0.619 120.459 119.800 0.067 0.000 2.345 399 Q HA 0.361 4.701 4.340 -0.000 0.000 0.275 399 Q C -1.772 174.308 176.000 0.134 0.000 1.063 399 Q CA -0.982 54.872 55.803 0.085 0.000 0.819 399 Q CB 2.231 31.014 28.738 0.074 0.000 1.356 399 Q HN 0.424 nan 8.270 nan 0.000 0.418 400 H N 0.640 119.733 119.070 0.039 0.000 2.511 400 H HA 0.281 4.836 4.556 -0.000 0.000 0.328 400 H C -1.494 173.872 175.328 0.064 0.000 1.044 400 H CA -0.396 55.683 56.048 0.053 0.000 1.212 400 H CB 0.710 30.491 29.762 0.031 0.000 1.428 400 H HN 0.569 nan 8.280 nan 0.000 0.483 401 H N 5.567 124.347 119.070 -0.482 0.000 2.864 401 H HA 0.141 4.696 4.556 -0.000 0.000 0.281 401 H C 0.695 175.743 175.328 -0.466 0.000 1.093 401 H CA 0.070 55.908 56.048 -0.350 0.000 1.453 401 H CB 0.506 30.145 29.762 -0.205 0.000 1.462 401 H HN 0.712 nan 8.280 nan 0.000 0.480 402 L N 3.614 124.646 121.223 -0.319 0.000 2.249 402 L HA 0.304 4.644 4.340 -0.000 0.000 0.207 402 L C 1.201 178.036 176.870 -0.058 0.000 1.090 402 L CA 0.696 55.450 54.840 -0.144 0.000 0.802 402 L CB -0.007 42.010 42.059 -0.070 0.000 0.947 402 L HN 0.820 nan 8.230 nan 0.000 0.453 403 G N 0.000 108.722 108.800 -0.130 0.000 5.446 403 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 403 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 403 G CA 0.000 45.109 45.100 0.015 0.000 0.502 403 G HN 0.000 nan 8.290 nan 0.000 0.925