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 1ois_1_A DATA FIRST_RESID 141 DATA SEQUENCE DTIKWVTLKH NGVIFPPPYQ PLPSHIKLYY DGKPVDLPPQ AEEVAGFFAA DATA SEQUENCE LLESDHAKNP VFQKNFFNDF LQVLKESGGP LNGIEIKEFS RCDFTKMFDY DATA SEQUENCE FQLQKEQKKQ LTXXEKKQIR LEREKFEEDY KFCELDGRRE QVGNFKVEPP DATA SEQUENCE DLFRGRGAHP KTGKLKRRVN PEDIVLNLSK DAPVPPAPEG HKWGEIRHDN DATA SEQUENCE TVQWLAMWRE NIFNSFKYVR LAA 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 141 D HA 0.000 nan 4.640 nan 0.000 0.175 141 D C 0.000 176.249 176.300 -0.086 0.000 2.045 141 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 141 D CB 0.000 40.754 40.800 -0.077 0.000 0.688 142 T N 1.847 116.355 114.554 -0.077 0.000 2.829 142 T HA 0.073 nan 4.350 nan 0.000 0.293 142 T C 0.535 175.163 174.700 -0.120 0.000 0.970 142 T CA 0.520 62.571 62.100 -0.082 0.000 1.168 142 T CB 0.224 69.056 68.868 -0.060 0.000 0.911 142 T HN 0.173 8.373 8.240 -0.065 0.000 0.535 143 I N 6.781 127.268 120.570 -0.139 0.000 2.587 143 I HA -0.248 nan 4.170 nan 0.000 0.284 143 I C -0.368 175.644 176.117 -0.176 0.000 1.134 143 I CA 1.528 62.701 61.300 -0.212 0.000 1.410 143 I CB 0.375 38.256 38.000 -0.198 0.000 1.392 143 I HN 0.235 8.377 8.210 -0.114 0.000 0.545 144 K N 7.594 127.853 120.400 -0.235 0.000 2.211 144 K HA 0.099 nan 4.320 nan 0.000 0.201 144 K C -0.986 175.655 176.600 0.069 0.000 1.052 144 K CA 1.206 57.450 56.287 -0.072 0.000 0.973 144 K CB 1.271 33.773 32.500 0.004 0.000 0.766 144 K HN 0.823 8.745 8.250 -0.371 0.105 0.466 145 W N -7.293 113.973 121.300 -0.057 0.000 3.137 145 W HA 0.193 nan 4.660 nan 0.000 0.324 145 W C -1.715 174.781 176.519 -0.038 0.000 1.253 145 W CA -0.847 56.472 57.345 -0.043 0.000 1.183 145 W CB 0.795 30.229 29.460 -0.043 0.000 1.424 145 W HN -0.578 7.236 8.180 -0.610 0.000 0.566 146 V N 0.304 120.411 119.914 0.321 0.000 2.521 146 V HA 0.332 nan 4.120 nan 0.000 0.239 146 V C -0.486 175.866 176.094 0.430 0.000 1.053 146 V CA 2.097 64.521 62.300 0.207 0.000 1.073 146 V CB 0.753 32.639 31.823 0.105 0.000 0.746 146 V HN 0.574 9.291 8.190 0.326 -0.332 0.476 147 T N -3.384 111.406 114.554 0.394 0.000 2.876 147 T HA 0.533 nan 4.350 nan 0.000 0.289 147 T C -2.604 172.099 174.700 0.005 0.000 1.014 147 T CA -1.898 60.350 62.100 0.246 0.000 0.986 147 T CB 3.148 72.073 68.868 0.096 0.000 1.021 147 T HN -0.290 8.416 8.240 0.298 -0.287 0.458 148 L N 2.980 124.015 121.223 -0.314 0.000 2.528 148 L HA 0.664 nan 4.340 nan 0.000 0.267 148 L C -2.672 174.006 176.870 -0.320 0.000 0.961 148 L CA 0.021 54.540 54.840 -0.536 0.000 0.866 148 L CB 3.578 44.817 42.059 -1.367 0.000 1.248 148 L HN 0.896 8.983 8.230 -0.238 0.000 0.404 149 K N 7.558 127.853 120.400 -0.174 0.000 2.345 149 K HA 0.612 nan 4.320 nan 0.000 0.255 149 K C -2.506 174.068 176.600 -0.043 0.000 0.934 149 K CA -0.941 55.268 56.287 -0.130 0.000 0.801 149 K CB 3.060 35.502 32.500 -0.096 0.000 1.137 149 K HN 0.814 8.975 8.250 -0.149 0.000 0.424 150 H N -0.669 118.315 119.070 -0.143 0.000 3.042 150 H HA 0.362 nan 4.556 nan 0.000 0.346 150 H C -1.346 173.912 175.328 -0.118 0.000 1.294 150 H CA -0.979 54.992 56.048 -0.128 0.000 1.141 150 H CB 2.213 31.905 29.762 -0.118 0.000 1.872 150 H HN 0.149 8.235 8.280 -0.323 0.000 0.541 151 N N 0.589 119.282 118.700 -0.011 0.000 2.295 151 N HA 0.095 nan 4.740 nan 0.000 0.221 151 N C -0.147 175.453 175.510 0.150 0.000 1.129 151 N CA -0.957 52.043 53.050 -0.083 0.000 0.836 151 N CB -0.016 38.248 38.487 -0.372 0.000 1.040 151 N HN 0.444 8.832 8.380 0.013 0.000 0.494 152 G N -0.995 108.012 108.800 0.345 0.000 2.509 152 G HA2 -0.378 nan 3.960 nan 0.000 0.259 152 G HA3 -0.378 nan 3.960 nan 0.000 0.259 152 G C -1.676 173.476 174.900 0.421 0.000 1.169 152 G CA 0.225 45.527 45.100 0.337 0.000 0.953 152 G HN -0.648 7.923 8.290 0.604 0.082 0.563 153 V N -2.051 118.071 119.914 0.347 0.000 3.046 153 V HA 0.689 nan 4.120 nan 0.000 0.316 153 V C -1.057 174.968 176.094 -0.116 0.000 1.104 153 V CA -3.216 59.150 62.300 0.111 0.000 1.006 153 V CB 3.180 34.892 31.823 -0.185 0.000 1.058 153 V HN -0.058 8.385 8.190 0.421 0.000 0.440 154 I N 1.606 122.009 120.570 -0.279 0.000 2.339 154 I HA 0.313 nan 4.170 nan 0.000 0.290 154 I C -1.045 174.932 176.117 -0.234 0.000 0.994 154 I CA -0.821 60.322 61.300 -0.262 0.000 1.191 154 I CB 1.717 39.616 38.000 -0.168 0.000 1.343 154 I HN 0.767 8.763 8.210 -0.180 0.106 0.458 155 F N 7.948 127.878 119.950 -0.034 0.000 2.384 155 F HA 0.316 nan 4.527 nan 0.000 0.338 155 F C -1.160 174.610 175.800 -0.049 0.000 1.103 155 F CA -2.302 55.657 58.000 -0.070 0.000 1.157 155 F CB -0.140 38.798 39.000 -0.103 0.000 1.167 155 F HN 0.136 8.616 8.300 0.300 0.000 0.529 156 P HA 0.226 nan 4.420 nan 0.000 0.272 156 P C -2.364 174.989 177.300 0.089 0.000 1.223 156 P CA -1.453 61.694 63.100 0.078 0.000 0.784 156 P CB -0.633 31.102 31.700 0.059 0.000 0.923 157 P HA 0.056 nan 4.420 nan 0.000 0.270 157 P C -1.155 176.189 177.300 0.074 0.000 1.221 157 P CA -0.831 62.298 63.100 0.048 0.000 0.788 157 P CB -0.902 30.816 31.700 0.030 0.000 0.904 158 P HA 0.029 nan 4.420 nan 0.000 0.274 158 P C -1.876 175.504 177.300 0.133 0.000 1.237 158 P CA -0.307 62.847 63.100 0.089 0.000 0.793 158 P CB 0.765 32.497 31.700 0.053 0.000 0.977 159 Y N -0.892 119.436 120.300 0.046 0.000 2.497 159 Y HA -0.139 nan 4.550 nan 0.000 0.334 159 Y C -0.348 175.579 175.900 0.045 0.000 1.199 159 Y CA 1.218 59.352 58.100 0.057 0.000 1.425 159 Y CB 0.579 39.071 38.460 0.052 0.000 1.291 159 Y HN -0.124 8.323 8.280 0.279 0.000 0.562 160 Q N 8.520 127.900 119.800 -0.700 0.000 2.347 160 Q HA 0.275 nan 4.340 nan 0.000 0.262 160 Q C -2.115 173.350 176.000 -0.891 0.000 0.980 160 Q CA -4.057 51.418 55.803 -0.547 0.000 0.867 160 Q CB 0.557 29.142 28.738 -0.255 0.000 1.242 160 Q HN 0.035 7.898 8.270 -0.678 0.000 0.453 161 P HA -0.080 nan 4.420 nan 0.000 0.268 161 P C -1.008 176.164 177.300 -0.212 0.000 1.208 161 P CA -0.204 62.701 63.100 -0.325 0.000 0.777 161 P CB 0.511 32.154 31.700 -0.095 0.000 0.875 162 L N 1.652 122.809 121.223 -0.109 0.000 2.464 162 L HA 0.177 nan 4.340 nan 0.000 0.264 162 L C -0.494 176.242 176.870 -0.223 0.000 1.199 162 L CA -1.452 53.282 54.840 -0.178 0.000 0.818 162 L CB -1.111 40.817 42.059 -0.219 0.000 1.102 162 L HN 0.039 8.763 8.230 -0.012 -0.502 0.473 163 P HA 0.127 nan 4.420 nan 0.000 0.269 163 P C 0.041 177.189 177.300 -0.253 0.000 1.215 163 P CA -0.834 62.126 63.100 -0.233 0.000 0.780 163 P CB 0.851 32.418 31.700 -0.221 0.000 0.898 164 S N 1.753 117.413 115.700 -0.068 0.000 2.420 164 S HA -0.297 nan 4.470 nan 0.000 0.237 164 S C 0.126 174.707 174.600 -0.032 0.000 1.023 164 S CA 2.683 60.860 58.200 -0.038 0.000 0.991 164 S CB -0.231 62.981 63.200 0.019 0.000 0.792 164 S HN 0.509 8.820 8.310 0.002 0.000 0.488 165 H N -4.317 114.702 119.070 -0.084 0.000 2.539 165 H HA 0.241 nan 4.556 nan 0.000 0.267 165 H C -1.269 174.017 175.328 -0.068 0.000 0.982 165 H CA -0.663 55.352 56.048 -0.055 0.000 1.146 165 H CB -0.216 29.528 29.762 -0.031 0.000 1.382 165 H HN -0.390 7.864 8.280 0.038 0.049 0.577 166 I N 1.740 122.024 120.570 -0.475 0.000 2.382 166 I HA 0.111 nan 4.170 nan 0.000 0.285 166 I C -0.789 175.187 176.117 -0.234 0.000 1.007 166 I CA -1.808 59.243 61.300 -0.415 0.000 1.142 166 I CB -0.335 37.193 38.000 -0.788 0.000 1.289 166 I HN -0.357 7.389 8.210 -0.487 0.172 0.453 167 K N 4.012 124.345 120.400 -0.111 0.000 2.509 167 K HA 0.377 nan 4.320 nan 0.000 0.266 167 K C -1.930 174.625 176.600 -0.075 0.000 0.987 167 K CA -2.763 53.433 56.287 -0.152 0.000 0.868 167 K CB 3.164 35.460 32.500 -0.340 0.000 1.421 167 K HN 0.083 8.338 8.250 0.009 0.000 0.444 168 L N 0.212 121.384 121.223 -0.085 0.000 2.371 168 L HA 0.270 nan 4.340 nan 0.000 0.272 168 L C -1.344 175.429 176.870 -0.161 0.000 1.124 168 L CA -0.410 54.404 54.840 -0.043 0.000 0.816 168 L CB 1.572 43.603 42.059 -0.046 0.000 1.129 168 L HN 0.450 8.627 8.230 -0.087 0.000 0.448 169 Y N 3.475 123.718 120.300 -0.095 0.000 2.377 169 Y HA 0.503 nan 4.550 nan 0.000 0.339 169 Y C -1.804 174.073 175.900 -0.039 0.000 1.011 169 Y CA -1.280 56.793 58.100 -0.046 0.000 1.093 169 Y CB 2.907 41.336 38.460 -0.053 0.000 1.201 169 Y HN 0.226 8.581 8.280 0.124 0.000 0.455 170 Y N 3.448 123.749 120.300 0.002 0.000 2.326 170 Y HA 0.128 nan 4.550 nan 0.000 0.329 170 Y C -0.910 174.995 175.900 0.007 0.000 0.973 170 Y CA -1.068 57.016 58.100 -0.027 0.000 1.162 170 Y CB 2.215 40.662 38.460 -0.022 0.000 1.147 170 Y HN 0.535 8.922 8.280 0.177 0.000 0.456 171 D N 10.005 130.211 120.400 -0.323 0.000 2.837 171 D HA -0.406 nan 4.640 nan 0.000 0.230 171 D C 0.035 176.320 176.300 -0.025 0.000 1.152 171 D CA 1.350 55.238 54.000 -0.186 0.000 0.736 171 D CB -1.469 39.260 40.800 -0.118 0.000 1.084 171 D HN 0.772 8.835 8.370 -0.511 0.000 0.429 172 G N -6.809 102.007 108.800 0.028 0.000 2.179 172 G HA2 -0.490 nan 3.960 nan 0.000 0.260 172 G HA3 -0.490 nan 3.960 nan 0.000 0.260 172 G C -0.791 174.263 174.900 0.256 0.000 0.977 172 G CA 0.127 45.288 45.100 0.101 0.000 0.641 172 G HN 0.426 8.695 8.290 0.003 0.023 0.533 173 K N 1.127 121.659 120.400 0.221 0.000 2.164 173 K HA 0.450 nan 4.320 nan 0.000 0.258 173 K C -2.480 174.104 176.600 -0.026 0.000 0.951 173 K CA -3.490 52.889 56.287 0.153 0.000 0.844 173 K CB 0.928 33.478 32.500 0.083 0.000 1.099 173 K HN -0.561 7.617 8.250 0.166 0.171 0.435 174 P HA 0.197 nan 4.420 nan 0.000 0.271 174 P C -1.058 176.067 177.300 -0.292 0.000 1.220 174 P CA -0.154 62.550 63.100 -0.659 0.000 0.768 174 P CB 0.226 31.574 31.700 -0.587 0.000 0.848 175 V N 4.495 124.249 119.914 -0.267 0.000 2.407 175 V HA -0.028 nan 4.120 nan 0.000 0.278 175 V C -0.302 175.727 176.094 -0.109 0.000 1.037 175 V CA -1.156 61.068 62.300 -0.127 0.000 0.900 175 V CB 0.410 32.195 31.823 -0.062 0.000 0.983 175 V HN 0.386 8.350 8.190 -0.376 0.000 0.459 176 D N 8.400 128.752 120.400 -0.081 0.000 2.365 176 D HA 0.208 nan 4.640 nan 0.000 0.237 176 D C -1.343 174.932 176.300 -0.042 0.000 1.190 176 D CA -0.271 53.692 54.000 -0.062 0.000 0.867 176 D CB 0.344 41.111 40.800 -0.054 0.000 1.050 176 D HN 0.060 8.731 8.370 -0.076 -0.346 0.491 177 L N 3.808 125.020 121.223 -0.019 0.000 2.322 177 L HA 0.375 nan 4.340 nan 0.000 0.279 177 L C -1.930 174.941 176.870 0.001 0.000 1.036 177 L CA -3.394 51.445 54.840 -0.001 0.000 0.807 177 L CB 0.705 42.800 42.059 0.060 0.000 1.226 177 L HN -0.384 7.835 8.230 -0.019 0.000 0.433 178 P HA 0.235 nan 4.420 nan 0.000 0.272 178 P C -0.773 176.541 177.300 0.023 0.000 1.223 178 P CA -1.984 61.108 63.100 -0.013 0.000 0.784 178 P CB -0.439 31.234 31.700 -0.046 0.000 0.923 179 P HA -0.287 nan 4.420 nan 0.000 0.216 179 P C 1.687 179.008 177.300 0.035 0.000 1.154 179 P CA 3.343 66.542 63.100 0.166 0.000 0.865 179 P CB 0.074 31.895 31.700 0.202 0.000 0.789 180 Q N -2.104 117.680 119.800 -0.027 0.000 2.084 180 Q HA -0.223 nan 4.340 nan 0.000 0.202 180 Q C 2.344 178.264 176.000 -0.134 0.000 0.978 180 Q CA 3.648 59.388 55.803 -0.106 0.000 0.844 180 Q CB -1.146 27.548 28.738 -0.073 0.000 0.898 180 Q HN 0.587 8.854 8.270 -0.006 0.000 0.426 181 A N -0.307 122.457 122.820 -0.093 0.000 1.898 181 A HA -0.254 nan 4.320 nan 0.000 0.216 181 A C 1.827 179.481 177.584 0.115 0.000 1.181 181 A CA 2.853 54.853 52.037 -0.062 0.000 0.620 181 A CB -1.027 17.881 19.000 -0.153 0.000 0.819 181 A HN -0.478 7.624 8.150 -0.081 0.000 0.442 182 E N -0.982 119.259 120.200 0.067 0.000 2.085 182 E HA -0.406 nan 4.350 nan 0.000 0.194 182 E C 1.994 178.577 176.600 -0.028 0.000 0.994 182 E CA 3.279 59.751 56.400 0.119 0.000 0.801 182 E CB -0.096 29.705 29.700 0.169 0.000 0.743 182 E HN 0.055 8.432 8.360 0.029 0.000 0.453 183 E N -0.566 119.374 120.200 -0.432 0.000 2.051 183 E HA -0.314 nan 4.350 nan 0.000 0.192 183 E C 2.475 178.522 176.600 -0.923 0.000 0.991 183 E CA 3.154 58.964 56.400 -0.982 0.000 0.799 183 E CB 0.055 28.945 29.700 -1.350 0.000 0.748 183 E HN -0.283 7.835 8.360 -0.403 0.000 0.449 184 V N -0.442 119.183 119.914 -0.481 0.000 2.343 184 V HA -0.358 nan 4.120 nan 0.000 0.247 184 V C 1.966 178.194 176.094 0.223 0.000 1.051 184 V CA 3.761 65.969 62.300 -0.154 0.000 1.036 184 V CB -0.842 31.094 31.823 0.187 0.000 0.654 184 V HN -0.680 7.328 8.190 -0.303 0.000 0.451 185 A N -1.821 121.213 122.820 0.357 0.000 1.933 185 A HA -0.268 nan 4.320 nan 0.000 0.218 185 A C 1.986 179.775 177.584 0.342 0.000 1.175 185 A CA 3.305 55.618 52.037 0.459 0.000 0.628 185 A CB -0.728 18.538 19.000 0.442 0.000 0.814 185 A HN 0.300 8.659 8.150 0.348 0.000 0.444 186 G N -3.085 105.835 108.800 0.199 0.000 2.448 186 G HA2 -0.235 nan 3.960 nan 0.000 0.219 186 G HA3 -0.235 nan 3.960 nan 0.000 0.219 186 G C 1.032 175.986 174.900 0.091 0.000 1.127 186 G CA 1.969 47.242 45.100 0.288 0.000 0.766 186 G HN 0.082 8.342 8.290 0.089 0.084 0.552 187 F N 0.852 120.844 119.950 0.069 0.000 2.146 187 F HA -0.204 nan 4.527 nan 0.000 0.298 187 F C 1.682 177.411 175.800 -0.119 0.000 1.096 187 F CA 0.870 58.850 58.000 -0.034 0.000 1.275 187 F CB -0.602 38.422 39.000 0.039 0.000 1.008 187 F HN -0.635 7.373 8.300 -0.268 0.131 0.480 188 F N 0.840 120.656 119.950 -0.223 0.000 2.128 188 F HA -0.384 nan 4.527 nan 0.000 0.295 188 F C 1.585 177.146 175.800 -0.398 0.000 1.100 188 F CA 2.940 60.563 58.000 -0.629 0.000 1.260 188 F CB 0.168 38.081 39.000 -1.810 0.000 1.009 188 F HN -0.861 7.462 8.300 0.039 0.000 0.476 189 A N -0.991 121.737 122.820 -0.153 0.000 1.908 189 A HA -0.405 nan 4.320 nan 0.000 0.218 189 A C 2.093 179.858 177.584 0.302 0.000 1.181 189 A CA 2.951 55.090 52.037 0.169 0.000 0.627 189 A CB -1.113 18.255 19.000 0.613 0.000 0.818 189 A HN 0.130 8.287 8.150 0.011 0.000 0.445 190 A N -2.221 120.717 122.820 0.196 0.000 1.978 190 A HA -0.181 nan 4.320 nan 0.000 0.220 190 A C 1.315 178.962 177.584 0.104 0.000 1.170 190 A CA 2.466 54.581 52.037 0.129 0.000 0.636 190 A CB -0.402 18.469 19.000 -0.215 0.000 0.810 190 A HN -0.208 8.000 8.150 0.096 0.000 0.448 191 L N -3.304 117.838 121.223 -0.136 0.000 2.611 191 L HA 0.070 nan 4.340 nan 0.000 0.229 191 L C 1.249 177.841 176.870 -0.464 0.000 1.137 191 L CA -0.679 54.003 54.840 -0.264 0.000 0.901 191 L CB -0.109 41.751 42.059 -0.332 0.000 1.098 191 L HN -0.539 7.425 8.230 -0.218 0.134 0.456 192 L N 0.875 121.782 121.223 -0.526 0.000 2.103 192 L HA -0.392 nan 4.340 nan 0.000 0.215 192 L C 0.505 176.992 176.870 -0.638 0.000 1.080 192 L CA 3.029 57.453 54.840 -0.693 0.000 0.764 192 L CB 0.224 41.861 42.059 -0.704 0.000 0.890 192 L HN -0.310 7.541 8.230 -0.295 0.201 0.435 193 E N -5.026 114.784 120.200 -0.649 0.000 2.465 193 E HA 0.066 nan 4.350 nan 0.000 0.195 193 E C 0.234 176.693 176.600 -0.234 0.000 1.028 193 E CA -0.574 55.584 56.400 -0.404 0.000 0.899 193 E CB -0.103 29.390 29.700 -0.345 0.000 1.032 193 E HN 0.175 8.136 8.360 -0.633 0.020 0.468 194 S N 1.198 116.748 115.700 -0.250 0.000 2.669 194 S HA 0.143 nan 4.470 nan 0.000 0.270 194 S C 0.311 174.756 174.600 -0.258 0.000 1.225 194 S CA -0.242 57.833 58.200 -0.208 0.000 0.991 194 S CB 2.468 65.560 63.200 -0.180 0.000 0.987 194 S HN -0.291 7.652 8.310 -0.318 0.176 0.552 195 D N 1.426 121.647 120.400 -0.297 0.000 2.144 195 D HA -0.177 nan 4.640 nan 0.000 0.199 195 D C 2.594 178.636 176.300 -0.430 0.000 0.984 195 D CA 2.838 56.631 54.000 -0.344 0.000 0.834 195 D CB -0.092 40.472 40.800 -0.392 0.000 0.955 195 D HN 0.585 8.790 8.370 -0.275 0.000 0.465 196 H N -0.271 118.512 119.070 -0.477 0.000 2.352 196 H HA -0.267 nan 4.556 nan 0.000 0.299 196 H C 1.862 176.754 175.328 -0.727 0.000 1.097 196 H CA 3.071 58.599 56.048 -0.866 0.000 1.311 196 H CB -0.311 28.585 29.762 -1.444 0.000 1.377 196 H HN 0.083 7.974 8.280 -0.617 0.019 0.504 197 A N -2.082 120.489 122.820 -0.414 0.000 2.125 197 A HA -0.154 nan 4.320 nan 0.000 0.219 197 A C 0.108 177.739 177.584 0.080 0.000 1.156 197 A CA 2.383 54.299 52.037 -0.202 0.000 0.671 197 A CB -0.619 18.118 19.000 -0.438 0.000 0.794 197 A HN -0.274 7.516 8.150 -0.424 0.105 0.459 198 K N -4.495 115.892 120.400 -0.021 0.000 2.355 198 K HA -0.018 nan 4.320 nan 0.000 0.198 198 K C -0.008 176.616 176.600 0.039 0.000 1.039 198 K CA -0.669 55.639 56.287 0.035 0.000 1.075 198 K CB 0.839 33.329 32.500 -0.017 0.000 0.870 198 K HN -0.447 7.566 8.250 -0.130 0.159 0.540 199 N N 4.384 123.102 118.700 0.031 0.000 2.405 199 N HA 0.179 nan 4.740 nan 0.000 0.260 199 N C -0.666 174.917 175.510 0.122 0.000 1.152 199 N CA -2.897 50.191 53.050 0.064 0.000 0.948 199 N CB 0.120 38.643 38.487 0.060 0.000 1.111 199 N HN -0.522 7.683 8.380 -0.011 0.168 0.485 200 P HA -0.214 nan 4.420 nan 0.000 0.219 200 P C 1.047 178.372 177.300 0.042 0.000 1.146 200 P CA 2.116 65.230 63.100 0.023 0.000 0.808 200 P CB 0.187 31.895 31.700 0.013 0.000 0.779 201 V N -0.888 119.087 119.914 0.102 0.000 2.379 201 V HA -0.315 nan 4.120 nan 0.000 0.245 201 V C 1.868 178.059 176.094 0.161 0.000 1.044 201 V CA 4.508 66.879 62.300 0.118 0.000 1.036 201 V CB -0.838 31.069 31.823 0.140 0.000 0.664 201 V HN 0.058 8.586 8.190 0.110 -0.272 0.453 202 F N 0.637 120.634 119.950 0.079 0.000 2.102 202 F HA -0.491 nan 4.527 nan 0.000 0.298 202 F C 1.313 177.197 175.800 0.140 0.000 1.105 202 F CA 4.140 62.218 58.000 0.130 0.000 1.239 202 F CB 0.218 39.312 39.000 0.157 0.000 0.991 202 F HN -0.949 7.729 8.300 0.351 -0.167 0.474 203 Q N -1.775 118.143 119.800 0.197 0.000 2.050 203 Q HA -0.478 nan 4.340 nan 0.000 0.202 203 Q C 2.190 178.065 176.000 -0.209 0.000 0.980 203 Q CA 3.422 59.109 55.803 -0.193 0.000 0.840 203 Q CB -0.258 28.069 28.738 -0.686 0.000 0.898 203 Q HN 0.039 8.460 8.270 0.251 0.000 0.424 204 K N -0.107 120.222 120.400 -0.119 0.000 2.009 204 K HA -0.425 nan 4.320 nan 0.000 0.210 204 K C 2.216 178.827 176.600 0.019 0.000 1.049 204 K CA 3.376 59.646 56.287 -0.029 0.000 0.929 204 K CB -0.263 32.236 32.500 -0.002 0.000 0.714 204 K HN -0.124 8.077 8.250 -0.081 0.000 0.440 205 N N -0.561 118.141 118.700 0.003 0.000 2.069 205 N HA -0.317 nan 4.740 nan 0.000 0.191 205 N C 2.203 177.690 175.510 -0.037 0.000 1.031 205 N CA 3.032 56.071 53.050 -0.018 0.000 0.852 205 N CB -0.328 38.147 38.487 -0.020 0.000 1.018 205 N HN -0.339 8.046 8.380 0.009 0.000 0.423 206 F N 1.969 121.824 119.950 -0.158 0.000 2.095 206 F HA -0.369 nan 4.527 nan 0.000 0.298 206 F C 1.386 177.228 175.800 0.069 0.000 1.104 206 F CA 3.183 61.124 58.000 -0.098 0.000 1.232 206 F CB -0.133 38.772 39.000 -0.159 0.000 0.987 206 F HN 0.064 8.363 8.300 -0.001 0.000 0.475 207 F N -0.024 119.556 119.950 -0.616 0.000 2.134 207 F HA -0.475 nan 4.527 nan 0.000 0.299 207 F C 1.572 177.243 175.800 -0.215 0.000 1.097 207 F CA 3.948 61.643 58.000 -0.509 0.000 1.264 207 F CB 0.100 39.039 39.000 -0.100 0.000 1.001 207 F HN 0.015 8.324 8.300 0.014 0.000 0.479 208 N N -0.791 117.824 118.700 -0.141 0.000 2.188 208 N HA -0.310 nan 4.740 nan 0.000 0.184 208 N C 2.316 177.696 175.510 -0.218 0.000 1.018 208 N CA 3.201 56.158 53.050 -0.155 0.000 0.858 208 N CB -0.646 37.812 38.487 -0.049 0.000 0.989 208 N HN -0.030 8.335 8.380 -0.024 0.000 0.426 209 D N 0.407 120.692 120.400 -0.193 0.000 2.144 209 D HA -0.178 nan 4.640 nan 0.000 0.200 209 D C 2.069 178.257 176.300 -0.186 0.000 0.978 209 D CA 3.135 57.044 54.000 -0.150 0.000 0.833 209 D CB -0.343 40.417 40.800 -0.067 0.000 0.961 209 D HN -0.163 8.102 8.370 -0.174 0.000 0.470 210 F N 1.874 121.528 119.950 -0.493 0.000 2.134 210 F HA -0.286 nan 4.527 nan 0.000 0.299 210 F C 1.221 176.750 175.800 -0.452 0.000 1.097 210 F CA 3.478 61.180 58.000 -0.498 0.000 1.264 210 F CB 0.252 38.752 39.000 -0.833 0.000 1.001 210 F HN 0.128 8.021 8.300 -0.375 0.181 0.479 211 L N -1.925 118.906 121.223 -0.653 0.000 2.141 211 L HA -0.479 nan 4.340 nan 0.000 0.209 211 L C 2.021 178.629 176.870 -0.436 0.000 1.094 211 L CA 2.930 57.386 54.840 -0.639 0.000 0.763 211 L CB -0.678 41.070 42.059 -0.519 0.000 0.908 211 L HN 0.321 8.199 8.230 -0.587 0.000 0.437 212 Q N -0.162 119.441 119.800 -0.327 0.000 2.079 212 Q HA -0.226 nan 4.340 nan 0.000 0.200 212 Q C 2.350 178.213 176.000 -0.229 0.000 0.974 212 Q CA 3.025 58.692 55.803 -0.228 0.000 0.840 212 Q CB -0.562 28.078 28.738 -0.164 0.000 0.898 212 Q HN -0.296 7.677 8.270 -0.321 0.104 0.430 213 V N 1.235 120.997 119.914 -0.254 0.000 2.427 213 V HA -0.354 nan 4.120 nan 0.000 0.248 213 V C 2.009 177.931 176.094 -0.286 0.000 1.051 213 V CA 4.350 66.517 62.300 -0.221 0.000 1.048 213 V CB -0.916 30.804 31.823 -0.171 0.000 0.666 213 V HN -0.109 7.919 8.190 -0.270 0.000 0.456 214 L N -0.719 120.231 121.223 -0.455 0.000 2.012 214 L HA -0.536 nan 4.340 nan 0.000 0.210 214 L C 1.704 178.393 176.870 -0.300 0.000 1.073 214 L CA 3.858 58.416 54.840 -0.470 0.000 0.748 214 L CB -0.395 41.239 42.059 -0.708 0.000 0.891 214 L HN 0.213 8.019 8.230 -0.573 0.080 0.431 215 K N -1.459 118.779 120.400 -0.271 0.000 2.026 215 K HA -0.392 nan 4.320 nan 0.000 0.208 215 K C 2.984 179.495 176.600 -0.148 0.000 1.048 215 K CA 3.835 60.009 56.287 -0.188 0.000 0.929 215 K CB -0.247 32.154 32.500 -0.166 0.000 0.713 215 K HN -0.020 8.042 8.250 -0.314 0.000 0.439 216 E N -0.207 119.905 120.200 -0.146 0.000 2.153 216 E HA -0.248 nan 4.350 nan 0.000 0.194 216 E C 1.975 178.513 176.600 -0.103 0.000 0.988 216 E CA 2.442 58.775 56.400 -0.111 0.000 0.811 216 E CB -0.224 29.415 29.700 -0.103 0.000 0.746 216 E HN -0.257 8.002 8.360 -0.168 0.000 0.466 217 S N -2.768 112.858 115.700 -0.122 0.000 2.593 217 S HA 0.019 nan 4.470 nan 0.000 0.217 217 S C 0.216 174.757 174.600 -0.098 0.000 0.966 217 S CA 0.384 58.522 58.200 -0.104 0.000 0.914 217 S CB 0.218 63.349 63.200 -0.115 0.000 0.776 217 S HN -0.386 7.722 8.310 -0.153 0.111 0.523 218 G N -1.496 107.241 108.800 -0.105 0.000 2.157 218 G HA2 -0.306 nan 3.960 nan 0.000 0.248 218 G HA3 -0.306 nan 3.960 nan 0.000 0.248 218 G C -0.120 174.717 174.900 -0.104 0.000 0.979 218 G CA -0.144 44.901 45.100 -0.092 0.000 0.650 218 G HN -0.485 7.555 8.290 -0.114 0.182 0.529 219 G N -0.155 108.564 108.800 -0.135 0.000 2.828 219 G HA2 -0.260 nan 3.960 nan 0.000 0.463 219 G HA3 -0.260 nan 3.960 nan 0.000 0.463 219 G C -2.728 172.098 174.900 -0.124 0.000 1.394 219 G CA -0.422 44.590 45.100 -0.147 0.000 0.862 219 G HN -0.299 7.853 8.290 -0.154 0.046 0.540 220 P HA 0.084 nan 4.420 nan 0.000 0.272 220 P C -0.430 176.826 177.300 -0.073 0.000 1.223 220 P CA -0.562 62.483 63.100 -0.092 0.000 0.784 220 P CB 0.453 32.094 31.700 -0.098 0.000 0.923 221 L N 0.573 121.760 121.223 -0.059 0.000 2.270 221 L HA -0.132 nan 4.340 nan 0.000 0.210 221 L C 0.719 177.561 176.870 -0.046 0.000 1.104 221 L CA 1.637 56.448 54.840 -0.049 0.000 0.804 221 L CB -0.319 41.715 42.059 -0.042 0.000 0.937 221 L HN 0.762 8.850 8.230 -0.057 0.108 0.450 222 N N -1.766 116.905 118.700 -0.048 0.000 2.376 222 N HA 0.014 nan 4.740 nan 0.000 0.249 222 N C 0.425 175.911 175.510 -0.041 0.000 1.140 222 N CA -1.109 51.916 53.050 -0.042 0.000 0.870 222 N CB -1.098 37.363 38.487 -0.042 0.000 1.124 222 N HN -0.509 7.839 8.380 -0.054 0.000 0.505 223 G N 0.424 109.196 108.800 -0.048 0.000 2.369 223 G HA2 -0.420 nan 3.960 nan 0.000 0.286 223 G HA3 -0.420 nan 3.960 nan 0.000 0.286 223 G C -0.460 174.410 174.900 -0.049 0.000 0.938 223 G CA 1.304 46.374 45.100 -0.049 0.000 1.271 223 G HN -0.072 8.095 8.290 -0.051 0.092 0.488 224 I N -1.535 118.991 120.570 -0.073 0.000 3.339 224 I HA 0.054 nan 4.170 nan 0.000 0.285 224 I C -1.008 175.026 176.117 -0.138 0.000 1.201 224 I CA 0.011 61.264 61.300 -0.078 0.000 1.434 224 I CB 0.950 38.907 38.000 -0.071 0.000 1.152 224 I HN -0.104 8.054 8.210 -0.086 0.000 0.443 225 E N -1.845 118.246 120.200 -0.181 0.000 6.165 225 E HA -0.239 nan 4.350 nan 0.000 0.190 225 E C -1.484 174.873 176.600 -0.405 0.000 1.399 225 E CA 0.527 56.805 56.400 -0.204 0.000 1.382 225 E CB -0.046 29.591 29.700 -0.105 0.000 0.979 225 E HN -0.022 8.242 8.360 -0.159 0.000 0.311 226 I N 2.678 122.998 120.570 -0.416 0.000 2.301 226 I HA -0.057 nan 4.170 nan 0.000 0.292 226 I C -0.498 175.586 176.117 -0.055 0.000 1.046 226 I CA -0.009 60.975 61.300 -0.526 0.000 1.282 226 I CB 0.310 38.187 38.000 -0.205 0.000 1.409 226 I HN 0.152 8.192 8.210 -0.284 0.000 0.484 227 K N 6.169 126.646 120.400 0.129 0.000 2.435 227 K HA 0.140 nan 4.320 nan 0.000 0.199 227 K C -0.596 176.268 176.600 0.440 0.000 1.153 227 K CA 0.075 56.529 56.287 0.277 0.000 0.974 227 K CB 1.703 34.312 32.500 0.183 0.000 0.997 227 K HN 0.167 8.479 8.250 0.103 0.000 0.547 228 E N -0.898 119.576 120.200 0.456 0.000 2.248 228 E HA 0.201 nan 4.350 nan 0.000 0.267 228 E C -0.343 176.123 176.600 -0.224 0.000 0.877 228 E CA -1.397 55.070 56.400 0.113 0.000 0.759 228 E CB 1.745 31.494 29.700 0.082 0.000 1.182 228 E HN -0.512 8.249 8.360 0.667 0.000 0.418 229 F N 5.200 124.558 119.950 -0.986 0.000 2.095 229 F HA -0.354 nan 4.527 nan 0.000 0.298 229 F C 0.649 176.260 175.800 -0.316 0.000 1.104 229 F CA 4.001 61.411 58.000 -0.985 0.000 1.232 229 F CB 0.325 38.806 39.000 -0.865 0.000 0.987 229 F HN 0.614 8.507 8.300 -0.678 0.000 0.475 230 S N -1.791 113.789 115.700 -0.201 0.000 2.465 230 S HA -0.223 nan 4.470 nan 0.000 0.241 230 S C 0.599 175.027 174.600 -0.287 0.000 1.000 230 S CA 2.019 60.108 58.200 -0.185 0.000 0.964 230 S CB -0.613 62.569 63.200 -0.030 0.000 0.763 230 S HN 0.192 8.473 8.310 -0.050 0.000 0.512 231 R N -1.420 118.865 120.500 -0.359 0.000 2.317 231 R HA 0.119 nan 4.340 nan 0.000 0.208 231 R C -1.027 174.928 176.300 -0.574 0.000 0.914 231 R CA -0.252 55.514 56.100 -0.556 0.000 1.060 231 R CB 0.733 30.455 30.300 -0.964 0.000 1.015 231 R HN -0.699 7.234 8.270 -0.301 0.157 0.498 232 C N -1.156 117.888 119.300 -0.428 0.000 2.452 232 C HA 0.309 nan 4.460 nan 0.000 0.379 232 C C -0.799 173.900 174.990 -0.485 0.000 1.275 232 C CA 0.268 59.022 59.018 -0.439 0.000 2.056 232 C CB -0.233 27.157 27.740 -0.584 0.000 2.506 232 C HN -0.235 7.525 8.230 -0.472 0.187 0.560 233 D N 3.547 123.688 120.400 -0.431 0.000 2.542 233 D HA 0.252 nan 4.640 nan 0.000 0.252 233 D C -1.120 175.075 176.300 -0.174 0.000 1.222 233 D CA -0.955 52.929 54.000 -0.194 0.000 0.895 233 D CB 1.696 42.454 40.800 -0.071 0.000 1.207 233 D HN 0.552 8.684 8.370 -0.396 0.000 0.558 234 F N 3.968 123.991 119.950 0.122 0.000 2.727 234 F HA 0.213 nan 4.527 nan 0.000 0.302 234 F C 0.979 176.902 175.800 0.204 0.000 1.097 234 F CA 0.027 58.143 58.000 0.193 0.000 1.330 234 F CB 0.001 39.158 39.000 0.262 0.000 1.084 234 F HN 0.389 8.913 8.300 0.373 0.000 0.578 235 T N 3.349 118.081 114.554 0.297 0.000 2.665 235 T HA -0.466 nan 4.350 nan 0.000 0.268 235 T C 1.685 176.538 174.700 0.255 0.000 1.035 235 T CA 5.829 68.084 62.100 0.259 0.000 1.151 235 T CB -0.613 68.335 68.868 0.135 0.000 0.862 235 T HN 0.145 8.785 8.240 0.218 -0.268 0.438 236 K N 1.025 121.529 120.400 0.173 0.000 2.097 236 K HA -0.265 nan 4.320 nan 0.000 0.205 236 K C 1.959 178.617 176.600 0.097 0.000 1.050 236 K CA 3.078 59.441 56.287 0.128 0.000 0.938 236 K CB -0.571 32.013 32.500 0.139 0.000 0.718 236 K HN 0.119 8.462 8.250 0.155 0.000 0.442 237 M N -0.966 118.712 119.600 0.130 0.000 2.086 237 M HA -0.344 nan 4.480 nan 0.000 0.261 237 M C 2.093 178.384 176.300 -0.014 0.000 1.067 237 M CA 3.914 59.200 55.300 -0.023 0.000 1.116 237 M CB -0.081 32.651 32.600 0.221 0.000 1.348 237 M HN -0.533 7.887 8.290 0.216 0.000 0.407 238 F N 0.851 120.900 119.950 0.165 0.000 2.095 238 F HA -0.503 nan 4.527 nan 0.000 0.298 238 F C 1.263 177.150 175.800 0.144 0.000 1.104 238 F CA 3.990 62.132 58.000 0.236 0.000 1.232 238 F CB -0.025 39.080 39.000 0.175 0.000 0.987 238 F HN 0.338 8.924 8.300 0.476 0.000 0.475 239 D N -0.994 119.381 120.400 -0.042 0.000 2.178 239 D HA -0.371 nan 4.640 nan 0.000 0.201 239 D C 2.365 178.574 176.300 -0.152 0.000 0.980 239 D CA 3.615 57.519 54.000 -0.160 0.000 0.842 239 D CB -0.495 40.320 40.800 0.025 0.000 0.948 239 D HN 0.280 8.775 8.370 0.208 0.000 0.472 240 Y N 1.600 121.756 120.300 -0.240 0.000 2.200 240 Y HA -0.412 nan 4.550 nan 0.000 0.290 240 Y C 1.617 177.379 175.900 -0.230 0.000 1.137 240 Y CA 3.963 61.905 58.100 -0.264 0.000 1.163 240 Y CB 0.049 38.275 38.460 -0.391 0.000 0.988 240 Y HN -0.312 7.867 8.280 -0.005 0.098 0.518 241 F N -1.428 118.468 119.950 -0.090 0.000 2.134 241 F HA -0.408 nan 4.527 nan 0.000 0.299 241 F C 2.325 177.955 175.800 -0.282 0.000 1.097 241 F CA 3.133 61.035 58.000 -0.163 0.000 1.264 241 F CB -0.892 38.097 39.000 -0.019 0.000 1.001 241 F HN 0.025 8.126 8.300 -0.332 0.000 0.479 242 Q N -1.420 118.240 119.800 -0.233 0.000 2.084 242 Q HA -0.361 nan 4.340 nan 0.000 0.202 242 Q C 2.740 178.619 176.000 -0.202 0.000 0.978 242 Q CA 2.822 58.456 55.803 -0.281 0.000 0.844 242 Q CB -0.484 27.971 28.738 -0.471 0.000 0.898 242 Q HN 0.124 8.187 8.270 -0.345 0.000 0.426 243 L N 0.192 121.276 121.223 -0.233 0.000 2.017 243 L HA -0.447 nan 4.340 nan 0.000 0.208 243 L C 1.622 178.357 176.870 -0.224 0.000 1.073 243 L CA 3.363 58.080 54.840 -0.206 0.000 0.745 243 L CB -0.300 41.633 42.059 -0.209 0.000 0.894 243 L HN 0.007 8.007 8.230 -0.263 0.072 0.432 244 Q N -0.933 118.669 119.800 -0.329 0.000 2.045 244 Q HA -0.483 nan 4.340 nan 0.000 0.206 244 Q C 2.530 178.459 176.000 -0.118 0.000 0.991 244 Q CA 3.637 59.290 55.803 -0.250 0.000 0.851 244 Q CB -0.162 28.437 28.738 -0.232 0.000 0.911 244 Q HN 0.200 8.029 8.270 -0.440 0.177 0.418 245 K N -1.114 119.232 120.400 -0.090 0.000 2.020 245 K HA -0.421 nan 4.320 nan 0.000 0.212 245 K C 2.272 178.838 176.600 -0.056 0.000 1.050 245 K CA 3.235 59.488 56.287 -0.056 0.000 0.929 245 K CB -0.453 32.015 32.500 -0.053 0.000 0.714 245 K HN -0.054 8.138 8.250 -0.096 0.000 0.443 246 E N -1.237 118.921 120.200 -0.071 0.000 2.058 246 E HA -0.390 nan 4.350 nan 0.000 0.194 246 E C 2.928 179.500 176.600 -0.047 0.000 0.997 246 E CA 2.847 59.214 56.400 -0.056 0.000 0.801 246 E CB -0.166 29.497 29.700 -0.061 0.000 0.746 246 E HN -0.284 8.020 8.360 -0.092 0.000 0.450 247 Q N -1.349 118.416 119.800 -0.058 0.000 2.181 247 Q HA -0.287 nan 4.340 nan 0.000 0.205 247 Q C 2.781 178.763 176.000 -0.030 0.000 0.980 247 Q CA 2.863 58.640 55.803 -0.044 0.000 0.862 247 Q CB -0.092 28.614 28.738 -0.054 0.000 0.905 247 Q HN -0.018 8.204 8.270 -0.080 0.000 0.429 248 K N -0.718 119.664 120.400 -0.031 0.000 2.283 248 K HA -0.243 nan 4.320 nan 0.000 0.202 248 K C 2.023 178.615 176.600 -0.013 0.000 1.048 248 K CA 2.741 59.017 56.287 -0.018 0.000 0.948 248 K CB -0.381 32.109 32.500 -0.016 0.000 0.742 248 K HN -0.365 7.744 8.250 -0.041 0.116 0.458 249 K N -1.341 119.049 120.400 -0.017 0.000 2.360 249 K HA -0.268 nan 4.320 nan 0.000 0.201 249 K C 1.766 178.361 176.600 -0.008 0.000 1.046 249 K CA 2.303 58.583 56.287 -0.012 0.000 0.945 249 K CB -0.509 31.982 32.500 -0.014 0.000 0.750 249 K HN -0.468 7.616 8.250 -0.023 0.153 0.464 250 Q N -2.533 117.262 119.800 -0.009 0.000 2.403 250 Q HA -0.082 nan 4.340 nan 0.000 0.203 250 Q C 1.103 177.102 176.000 -0.002 0.000 0.932 250 Q CA 0.670 56.470 55.803 -0.006 0.000 0.945 250 Q CB 0.134 28.868 28.738 -0.007 0.000 1.045 250 Q HN -0.502 7.589 8.270 -0.012 0.172 0.511 251 L N -1.412 119.810 121.223 -0.001 0.000 2.141 251 L HA -0.205 nan 4.340 nan 0.000 0.209 251 L C 1.178 178.051 176.870 0.005 0.000 1.094 251 L CA 1.095 55.936 54.840 0.003 0.000 0.763 251 L CB 0.181 42.242 42.059 0.004 0.000 0.908 251 L HN -0.189 7.880 8.230 -0.003 0.159 0.437 256 K N 2.047 122.457 120.400 0.017 0.000 2.001 256 K HA -0.340 nan 4.320 nan 0.000 0.214 256 K C 1.998 178.613 176.600 0.025 0.000 1.050 256 K CA 3.025 59.323 56.287 0.019 0.000 0.934 256 K CB 0.077 32.587 32.500 0.016 0.000 0.718 256 K HN 0.293 8.552 8.250 0.014 0.000 0.443 257 K N -0.951 119.464 120.400 0.025 0.000 2.147 257 K HA -0.198 nan 4.320 nan 0.000 0.205 257 K C 2.395 179.015 176.600 0.034 0.000 1.049 257 K CA 2.720 59.025 56.287 0.030 0.000 0.936 257 K CB -0.853 31.663 32.500 0.027 0.000 0.722 257 K HN 0.138 8.401 8.250 0.021 0.000 0.446 258 Q N -0.402 119.416 119.800 0.030 0.000 2.050 258 Q HA -0.243 nan 4.340 nan 0.000 0.202 258 Q C 2.169 178.193 176.000 0.039 0.000 0.980 258 Q CA 3.252 59.075 55.803 0.033 0.000 0.840 258 Q CB -0.399 28.356 28.738 0.028 0.000 0.898 258 Q HN -0.151 8.020 8.270 0.026 0.115 0.424 259 I N 0.128 120.719 120.570 0.035 0.000 2.208 259 I HA -0.569 nan 4.170 nan 0.000 0.245 259 I C 1.741 177.889 176.117 0.052 0.000 1.097 259 I CA 3.949 65.272 61.300 0.038 0.000 1.363 259 I CB -0.375 37.642 38.000 0.029 0.000 1.051 259 I HN 0.199 8.427 8.210 0.030 0.000 0.413 260 R N -0.343 120.186 120.500 0.050 0.000 2.105 260 R HA -0.344 nan 4.340 nan 0.000 0.239 260 R C 2.572 178.916 176.300 0.073 0.000 1.135 260 R CA 3.745 59.881 56.100 0.059 0.000 0.967 260 R CB -0.229 30.101 30.300 0.049 0.000 0.861 260 R HN -0.101 8.122 8.270 0.042 0.071 0.442 261 L N -2.191 119.072 121.223 0.067 0.000 2.095 261 L HA -0.245 nan 4.340 nan 0.000 0.204 261 L C 2.212 179.137 176.870 0.091 0.000 1.080 261 L CA 2.770 57.654 54.840 0.074 0.000 0.759 261 L CB -0.228 41.867 42.059 0.059 0.000 0.914 261 L HN -0.127 7.999 8.230 0.056 0.138 0.439 262 E N -1.458 118.793 120.200 0.085 0.000 2.204 262 E HA -0.349 nan 4.350 nan 0.000 0.194 262 E C 2.654 179.343 176.600 0.147 0.000 0.989 262 E CA 3.024 59.484 56.400 0.100 0.000 0.824 262 E CB -0.411 29.329 29.700 0.068 0.000 0.756 262 E HN 0.126 8.528 8.360 0.070 0.000 0.477 263 R N 0.274 120.859 120.500 0.142 0.000 2.052 263 R HA -0.259 nan 4.340 nan 0.000 0.226 263 R C 1.946 178.399 176.300 0.255 0.000 1.145 263 R CA 3.440 59.659 56.100 0.197 0.000 0.952 263 R CB 0.109 30.495 30.300 0.142 0.000 0.847 263 R HN 0.126 8.438 8.270 0.109 0.023 0.431 264 E N -1.322 118.988 120.200 0.184 0.000 2.204 264 E HA -0.364 nan 4.350 nan 0.000 0.195 264 E C 2.279 178.971 176.600 0.154 0.000 0.990 264 E CA 2.806 59.305 56.400 0.165 0.000 0.821 264 E CB -0.351 29.425 29.700 0.127 0.000 0.750 264 E HN -0.456 7.993 8.360 0.148 0.000 0.477 265 K N -1.255 119.242 120.400 0.162 0.000 2.057 265 K HA -0.234 nan 4.320 nan 0.000 0.206 265 K C 2.392 179.097 176.600 0.176 0.000 1.050 265 K CA 2.906 59.280 56.287 0.144 0.000 0.935 265 K CB -0.046 32.535 32.500 0.135 0.000 0.715 265 K HN -0.552 7.776 8.250 0.162 0.019 0.439 266 F N 0.848 120.869 119.950 0.117 0.000 2.113 266 F HA -0.214 nan 4.527 nan 0.000 0.297 266 F C 1.425 177.365 175.800 0.234 0.000 1.103 266 F CA 2.804 60.900 58.000 0.161 0.000 1.248 266 F CB 0.589 39.679 39.000 0.150 0.000 0.999 266 F HN -0.666 7.773 8.300 0.373 0.085 0.475 267 E N -2.815 117.434 120.200 0.082 0.000 2.472 267 E HA -0.360 nan 4.350 nan 0.000 0.200 267 E C 1.397 177.912 176.600 -0.141 0.000 1.046 267 E CA 1.990 58.398 56.400 0.014 0.000 0.871 267 E CB -0.835 29.017 29.700 0.254 0.000 0.806 267 E HN 0.319 8.755 8.360 0.305 0.107 0.533 268 E N 0.178 120.336 120.200 -0.069 0.000 2.118 268 E HA -0.339 nan 4.350 nan 0.000 0.195 268 E C 1.554 178.090 176.600 -0.105 0.000 0.992 268 E CA 2.947 59.331 56.400 -0.027 0.000 0.804 268 E CB -0.390 29.337 29.700 0.045 0.000 0.741 268 E HN -0.700 7.471 8.360 -0.006 0.185 0.458 269 D N -2.839 117.409 120.400 -0.253 0.000 2.269 269 D HA -0.190 nan 4.640 nan 0.000 0.208 269 D C 1.478 177.393 176.300 -0.640 0.000 0.963 269 D CA 2.786 56.520 54.000 -0.444 0.000 0.864 269 D CB -0.212 40.209 40.800 -0.632 0.000 0.936 269 D HN -0.506 7.692 8.370 -0.246 0.025 0.505 270 Y N -3.175 116.860 120.300 -0.441 0.000 2.507 270 Y HA -0.001 nan 4.550 nan 0.000 0.263 270 Y C 1.692 177.047 175.900 -0.908 0.000 1.093 270 Y CA 0.769 58.552 58.100 -0.528 0.000 1.285 270 Y CB 0.796 38.987 38.460 -0.449 0.000 1.115 270 Y HN -0.670 7.262 8.280 -0.311 0.161 0.533 271 K N -0.323 119.460 120.400 -1.028 0.000 2.439 271 K HA -0.094 nan 4.320 nan 0.000 0.197 271 K C -1.115 174.858 176.600 -1.045 0.000 1.041 271 K CA 2.297 57.850 56.287 -1.222 0.000 0.970 271 K CB 0.893 32.687 32.500 -1.176 0.000 0.773 271 K HN -0.251 7.524 8.250 -0.793 0.000 0.479 272 F N -4.840 114.971 119.950 -0.232 0.000 2.588 272 F HA 0.513 nan 4.527 nan 0.000 0.310 272 F C -1.034 174.691 175.800 -0.125 0.000 1.082 272 F CA -1.819 56.099 58.000 -0.138 0.000 0.929 272 F CB 3.610 42.539 39.000 -0.118 0.000 1.254 272 F HN -0.823 7.236 8.300 -0.316 0.052 0.455 273 C N -0.008 119.357 119.300 0.107 0.000 3.108 273 C HA 0.647 nan 4.460 nan 0.000 0.321 273 C C -1.938 173.065 174.990 0.022 0.000 1.357 273 C CA -3.399 55.640 59.018 0.035 0.000 1.562 273 C CB 4.241 31.984 27.740 0.006 0.000 2.003 273 C HN 1.049 9.264 8.230 0.154 0.108 0.460 274 E N -0.128 120.062 120.200 -0.016 0.000 2.141 274 E HA 0.674 nan 4.350 nan 0.000 0.259 274 E C -2.479 174.091 176.600 -0.050 0.000 0.883 274 E CA -1.030 55.353 56.400 -0.029 0.000 0.744 274 E CB 2.508 32.185 29.700 -0.038 0.000 1.150 274 E HN 0.396 8.743 8.360 -0.022 0.000 0.420 275 L N 7.350 128.551 121.223 -0.036 0.000 2.333 275 L HA 0.469 nan 4.340 nan 0.000 0.280 275 L C -1.328 175.546 176.870 0.006 0.000 1.004 275 L CA -0.681 54.134 54.840 -0.041 0.000 0.820 275 L CB 2.457 44.494 42.059 -0.037 0.000 1.247 275 L HN 0.720 8.939 8.230 -0.018 0.000 0.416 276 D N 9.127 129.548 120.400 0.035 0.000 2.686 276 D HA -0.417 nan 4.640 nan 0.000 0.235 276 D C 0.294 176.606 176.300 0.021 0.000 1.160 276 D CA 1.528 55.559 54.000 0.051 0.000 0.645 276 D CB -1.875 38.962 40.800 0.063 0.000 1.039 276 D HN 1.011 9.283 8.370 0.036 0.119 0.423 277 G N -5.030 103.773 108.800 0.005 0.000 2.196 277 G HA2 -0.593 nan 3.960 nan 0.000 0.268 277 G HA3 -0.593 nan 3.960 nan 0.000 0.268 277 G C -1.050 173.842 174.900 -0.013 0.000 0.975 277 G CA 0.458 45.554 45.100 -0.006 0.000 0.648 277 G HN 0.179 8.470 8.290 0.002 -0.001 0.538 278 R N 0.686 121.180 120.500 -0.010 0.000 2.514 278 R HA 0.173 nan 4.340 nan 0.000 0.301 278 R C -1.283 175.006 176.300 -0.018 0.000 0.962 278 R CA -1.409 54.682 56.100 -0.016 0.000 0.882 278 R CB 2.090 32.387 30.300 -0.006 0.000 1.143 278 R HN -0.121 7.948 8.270 -0.002 0.200 0.452 279 R N 4.339 124.816 120.500 -0.038 0.000 2.404 279 R HA -0.105 nan 4.340 nan 0.000 0.315 279 R C -0.619 175.687 176.300 0.009 0.000 1.032 279 R CA 0.123 56.197 56.100 -0.043 0.000 0.992 279 R CB -0.290 29.927 30.300 -0.138 0.000 0.959 279 R HN 0.376 8.615 8.270 -0.051 0.000 0.428 280 E N 6.220 126.463 120.200 0.072 0.000 2.244 280 E HA 0.342 nan 4.350 nan 0.000 0.266 280 E C -2.107 174.633 176.600 0.233 0.000 0.914 280 E CA -2.386 54.082 56.400 0.113 0.000 0.794 280 E CB 3.610 33.343 29.700 0.055 0.000 1.210 280 E HN 0.600 8.886 8.360 0.065 0.114 0.414 281 Q N 1.073 121.007 119.800 0.223 0.000 2.259 281 Q HA 0.529 nan 4.340 nan 0.000 0.249 281 Q C -0.889 175.119 176.000 0.012 0.000 0.914 281 Q CA -0.145 55.748 55.803 0.149 0.000 0.904 281 Q CB 1.582 30.408 28.738 0.147 0.000 1.213 281 Q HN 0.307 8.674 8.270 0.162 0.000 0.428 282 V N 5.673 125.534 119.914 -0.088 0.000 2.495 282 V HA 0.639 nan 4.120 nan 0.000 0.298 282 V C -0.880 175.273 176.094 0.099 0.000 1.031 282 V CA -1.734 60.565 62.300 -0.002 0.000 0.871 282 V CB 1.917 33.732 31.823 -0.015 0.000 0.988 282 V HN 0.665 8.596 8.190 -0.261 0.102 0.432 283 G N 2.470 111.337 108.800 0.110 0.000 2.416 283 G HA2 0.480 nan 3.960 nan 0.000 0.324 283 G HA3 0.480 nan 3.960 nan 0.000 0.324 283 G C -1.780 173.180 174.900 0.101 0.000 1.194 283 G CA -1.352 43.819 45.100 0.119 0.000 0.922 283 G HN 0.710 9.045 8.290 0.075 0.000 0.467 284 N N 1.124 119.836 118.700 0.019 0.000 3.069 284 N HA -0.255 nan 4.740 nan 0.000 0.246 284 N C -0.864 174.651 175.510 0.008 0.000 1.121 284 N CA 0.753 53.776 53.050 -0.045 0.000 0.772 284 N CB -0.685 37.813 38.487 0.020 0.000 1.108 284 N HN 0.501 8.852 8.380 -0.049 0.000 0.548 285 F N -5.915 114.053 119.950 0.029 0.000 2.802 285 F HA 0.112 nan 4.527 nan 0.000 0.300 285 F C -0.706 175.079 175.800 -0.024 0.000 1.168 285 F CA -0.362 57.659 58.000 0.036 0.000 1.433 285 F CB 0.112 39.145 39.000 0.054 0.000 1.115 285 F HN -0.031 8.052 8.300 -0.362 0.000 0.582 286 K N -1.145 119.068 120.400 -0.310 0.000 2.244 286 K HA 0.485 nan 4.320 nan 0.000 0.260 286 K C -1.420 175.107 176.600 -0.123 0.000 0.951 286 K CA -1.578 54.561 56.287 -0.248 0.000 0.826 286 K CB 2.285 34.580 32.500 -0.343 0.000 1.108 286 K HN -0.798 7.118 8.250 -0.414 0.085 0.433 287 V N 3.257 123.055 119.914 -0.194 0.000 2.498 287 V HA 0.247 nan 4.120 nan 0.000 0.279 287 V C -1.004 175.050 176.094 -0.067 0.000 1.048 287 V CA -1.768 60.440 62.300 -0.152 0.000 0.967 287 V CB 0.846 32.332 31.823 -0.562 0.000 0.988 287 V HN 0.297 8.318 8.190 -0.282 0.000 0.473 288 E N 7.580 127.798 120.200 0.030 0.000 2.414 288 E HA 0.100 nan 4.350 nan 0.000 0.263 288 E C -2.161 174.435 176.600 -0.007 0.000 1.000 288 E CA -1.459 54.948 56.400 0.011 0.000 0.914 288 E CB -0.066 29.660 29.700 0.044 0.000 0.948 288 E HN 0.229 8.671 8.360 0.136 0.000 0.444 289 P HA 0.047 nan 4.420 nan 0.000 0.274 289 P C -2.519 174.748 177.300 -0.055 0.000 1.231 289 P CA -1.504 61.590 63.100 -0.010 0.000 0.790 289 P CB -0.434 31.264 31.700 -0.003 0.000 0.951 290 P HA -0.067 nan 4.420 nan 0.000 0.270 290 P C -1.793 175.191 177.300 -0.528 0.000 1.223 290 P CA 0.045 63.081 63.100 -0.107 0.000 0.785 290 P CB 0.548 32.309 31.700 0.103 0.000 0.923 291 D N -1.262 118.711 120.400 -0.711 0.000 2.804 291 D HA 0.029 nan 4.640 nan 0.000 0.309 291 D C -2.139 173.865 176.300 -0.492 0.000 1.311 291 D CA -0.279 53.028 54.000 -1.156 0.000 0.765 291 D CB 2.168 42.594 40.800 -0.624 0.000 1.293 291 D HN -0.258 7.891 8.370 -0.369 0.000 0.434 292 L N -0.693 120.357 121.223 -0.289 0.000 2.326 292 L HA 0.406 nan 4.340 nan 0.000 0.278 292 L C -0.629 176.236 176.870 -0.008 0.000 1.092 292 L CA -0.544 54.272 54.840 -0.040 0.000 0.810 292 L CB 0.699 42.779 42.059 0.036 0.000 1.153 292 L HN 0.117 8.148 8.230 -0.332 0.000 0.439 293 F N 6.104 125.992 119.950 -0.103 0.000 2.543 293 F HA 0.004 nan 4.527 nan 0.000 0.375 293 F C -1.610 174.185 175.800 -0.009 0.000 1.075 293 F CA -0.076 57.876 58.000 -0.081 0.000 1.225 293 F CB 1.656 40.583 39.000 -0.121 0.000 1.099 293 F HN 0.879 9.155 8.300 0.141 0.108 0.561 294 R N 8.343 128.352 120.500 -0.819 0.000 2.239 294 R HA 0.265 nan 4.340 nan 0.000 0.332 294 R C -0.905 174.744 176.300 -1.086 0.000 0.988 294 R CA -1.475 54.158 56.100 -0.778 0.000 0.859 294 R CB 0.958 30.830 30.300 -0.714 0.000 1.148 294 R HN 0.202 8.077 8.270 -0.657 0.000 0.482 295 G N 1.916 110.178 108.800 -0.897 0.000 2.437 295 G HA2 0.378 nan 3.960 nan 0.000 0.319 295 G HA3 0.378 nan 3.960 nan 0.000 0.319 295 G C -1.814 173.079 174.900 -0.013 0.000 1.158 295 G CA -1.196 43.585 45.100 -0.533 0.000 0.899 295 G HN 0.526 8.499 8.290 -0.529 0.000 0.502 296 R N -0.554 120.020 120.500 0.123 0.000 2.457 296 R HA 0.302 nan 4.340 nan 0.000 0.284 296 R C 1.095 177.482 176.300 0.145 0.000 1.024 296 R CA -0.340 55.831 56.100 0.118 0.000 1.025 296 R CB 0.707 31.058 30.300 0.085 0.000 1.063 296 R HN 0.252 8.643 8.270 0.201 0.000 0.493 297 G N 2.438 111.286 108.800 0.081 0.000 2.591 297 G HA2 -0.432 nan 3.960 nan 0.000 0.298 297 G HA3 -0.432 nan 3.960 nan 0.000 0.298 297 G C -0.279 174.677 174.900 0.094 0.000 1.195 297 G CA 0.528 45.667 45.100 0.065 0.000 0.989 297 G HN 0.397 8.716 8.290 0.047 0.000 0.551 298 A N 3.316 126.189 122.820 0.089 0.000 2.579 298 A HA 0.129 nan 4.320 nan 0.000 0.273 298 A C -1.488 176.179 177.584 0.138 0.000 1.363 298 A CA -0.616 51.478 52.037 0.095 0.000 0.953 298 A CB -0.074 18.958 19.000 0.053 0.000 1.034 298 A HN 0.333 8.523 8.150 0.068 0.000 0.536 299 H N 2.302 121.451 119.070 0.131 0.000 3.091 299 H HA -0.042 nan 4.556 nan 0.000 0.289 299 H C -0.521 174.927 175.328 0.200 0.000 0.995 299 H CA -1.244 54.920 56.048 0.194 0.000 1.461 299 H CB 0.750 30.678 29.762 0.277 0.000 1.510 299 H HN -0.490 7.860 8.280 0.274 0.094 0.546 300 P HA -0.140 nan 4.420 nan 0.000 0.230 300 P C -0.311 177.178 177.300 0.315 0.000 1.158 300 P CA 1.442 64.691 63.100 0.248 0.000 0.769 300 P CB 0.302 32.082 31.700 0.134 0.000 0.807 301 K N -4.900 115.829 120.400 0.549 0.000 2.358 301 K HA 0.237 nan 4.320 nan 0.000 0.197 301 K C -0.364 176.459 176.600 0.371 0.000 1.025 301 K CA -0.798 55.689 56.287 0.334 0.000 1.104 301 K CB 0.470 33.070 32.500 0.167 0.000 0.855 301 K HN -0.262 8.573 8.250 1.064 0.053 0.531 302 T N 1.257 116.042 114.554 0.385 0.000 2.905 302 T HA -0.297 nan 4.350 nan 0.000 0.299 302 T C 0.515 175.275 174.700 0.100 0.000 1.024 302 T CA 2.797 65.039 62.100 0.235 0.000 1.151 302 T CB -0.073 68.964 68.868 0.281 0.000 0.987 302 T HN -0.689 7.761 8.240 0.442 0.055 0.535 303 G N 8.310 116.987 108.800 -0.205 0.000 2.194 303 G HA2 -0.390 nan 3.960 nan 0.000 0.236 303 G HA3 -0.390 nan 3.960 nan 0.000 0.236 303 G C -0.590 174.129 174.900 -0.302 0.000 0.987 303 G CA -0.040 44.501 45.100 -0.932 0.000 0.635 303 G HN 0.853 8.994 8.290 -0.064 0.110 0.520 304 K N 0.851 121.223 120.400 -0.047 0.000 2.295 304 K HA 0.005 nan 4.320 nan 0.000 0.270 304 K C -1.061 175.549 176.600 0.016 0.000 1.011 304 K CA -0.217 56.062 56.287 -0.014 0.000 0.953 304 K CB 0.977 33.452 32.500 -0.041 0.000 0.956 304 K HN -0.412 7.814 8.250 0.070 0.067 0.477 305 L N 3.159 124.399 121.223 0.028 0.000 2.361 305 L HA 0.065 nan 4.340 nan 0.000 0.278 305 L C -1.315 175.557 176.870 0.002 0.000 1.113 305 L CA -0.103 54.776 54.840 0.064 0.000 0.849 305 L CB 0.446 42.576 42.059 0.119 0.000 1.155 305 L HN 0.298 8.895 8.230 0.016 -0.357 0.452 306 K N 8.159 128.550 120.400 -0.015 0.000 2.273 306 K HA 0.077 nan 4.320 nan 0.000 0.287 306 K C -0.560 176.032 176.600 -0.014 0.000 1.089 306 K CA -0.696 55.568 56.287 -0.039 0.000 0.909 306 K CB -0.033 32.445 32.500 -0.036 0.000 1.123 306 K HN 0.815 9.051 8.250 -0.023 0.000 0.473 307 R N 4.188 124.685 120.500 -0.004 0.000 2.641 307 R HA -0.147 nan 4.340 nan 0.000 0.269 307 R C -0.737 175.574 176.300 0.019 0.000 1.074 307 R CA -0.136 55.976 56.100 0.020 0.000 1.133 307 R CB 0.524 30.826 30.300 0.003 0.000 1.029 307 R HN 0.050 8.658 8.270 -0.026 -0.354 0.488 308 R N 1.547 122.068 120.500 0.036 0.000 2.522 308 R HA -0.072 nan 4.340 nan 0.000 0.284 308 R C -0.330 175.966 176.300 -0.007 0.000 1.032 308 R CA 0.292 56.408 56.100 0.027 0.000 1.049 308 R CB 0.590 30.917 30.300 0.046 0.000 0.956 308 R HN 0.236 8.538 8.270 0.053 0.000 0.422 309 V N 5.458 125.348 119.914 -0.039 0.000 2.406 309 V HA 0.129 nan 4.120 nan 0.000 0.272 309 V C -0.221 175.846 176.094 -0.045 0.000 1.043 309 V CA -0.527 61.709 62.300 -0.107 0.000 0.915 309 V CB 0.308 31.928 31.823 -0.339 0.000 0.988 309 V HN 0.259 8.429 8.190 -0.033 0.000 0.466 310 N N 8.414 127.075 118.700 -0.065 0.000 2.485 310 N HA 0.495 nan 4.740 nan 0.000 0.280 310 N C -1.130 174.313 175.510 -0.112 0.000 1.205 310 N CA -2.390 50.556 53.050 -0.173 0.000 0.959 310 N CB 0.864 39.249 38.487 -0.170 0.000 1.206 310 N HN 0.251 8.933 8.380 -0.059 -0.337 0.545 311 P HA -0.190 nan 4.420 nan 0.000 0.217 311 P C 0.629 177.927 177.300 -0.004 0.000 1.148 311 P CA 2.779 65.688 63.100 -0.318 0.000 0.828 311 P CB 0.307 31.451 31.700 -0.928 0.000 0.783 312 E N -3.995 116.184 120.200 -0.035 0.000 2.333 312 E HA -0.266 nan 4.350 nan 0.000 0.198 312 E C 0.852 177.520 176.600 0.113 0.000 1.007 312 E CA 2.665 59.102 56.400 0.062 0.000 0.845 312 E CB -1.012 28.713 29.700 0.041 0.000 0.766 312 E HN 0.348 8.608 8.360 -0.118 0.030 0.507 313 D N -3.045 117.418 120.400 0.105 0.000 2.354 313 D HA 0.044 nan 4.640 nan 0.000 0.209 313 D C -0.159 176.276 176.300 0.224 0.000 1.015 313 D CA 1.275 55.351 54.000 0.127 0.000 0.867 313 D CB 1.080 41.917 40.800 0.061 0.000 0.933 313 D HN -0.211 8.026 8.370 0.067 0.174 0.520 314 I N -0.821 119.927 120.570 0.297 0.000 2.498 314 I HA 0.207 nan 4.170 nan 0.000 0.301 314 I C -1.598 174.761 176.117 0.404 0.000 0.984 314 I CA -0.298 61.247 61.300 0.407 0.000 1.204 314 I CB 2.746 41.022 38.000 0.460 0.000 1.362 314 I HN -0.553 7.666 8.210 0.305 0.174 0.471 315 V N 4.186 124.308 119.914 0.347 0.000 2.448 315 V HA 0.533 nan 4.120 nan 0.000 0.295 315 V C -1.074 175.211 176.094 0.318 0.000 1.025 315 V CA -1.444 61.042 62.300 0.309 0.000 0.859 315 V CB 0.813 32.835 31.823 0.333 0.000 0.988 315 V HN 0.459 8.868 8.190 0.364 0.000 0.431 316 L N 6.373 127.683 121.223 0.146 0.000 2.307 316 L HA 0.564 nan 4.340 nan 0.000 0.282 316 L C -1.732 175.227 176.870 0.148 0.000 1.051 316 L CA -1.078 53.812 54.840 0.083 0.000 0.804 316 L CB 1.565 43.447 42.059 -0.295 0.000 1.197 316 L HN 0.476 8.754 8.230 0.080 0.000 0.431 317 N N 2.870 121.712 118.700 0.236 0.000 2.407 317 N HA 0.753 nan 4.740 nan 0.000 0.277 317 N C -1.910 173.641 175.510 0.069 0.000 0.995 317 N CA -0.383 52.694 53.050 0.044 0.000 0.903 317 N CB 1.955 40.286 38.487 -0.260 0.000 1.218 317 N HN 0.623 9.119 8.380 0.373 0.108 0.487 318 L N 0.957 122.170 121.223 -0.017 0.000 2.765 318 L HA 0.714 nan 4.340 nan 0.000 0.263 318 L C -1.486 175.438 176.870 0.090 0.000 1.068 318 L CA -1.637 53.119 54.840 -0.139 0.000 0.903 318 L CB 2.056 43.982 42.059 -0.222 0.000 1.512 318 L HN 0.446 8.677 8.230 0.002 0.000 0.404 319 S N 0.348 115.992 115.700 -0.095 0.000 2.563 319 S HA -0.096 nan 4.470 nan 0.000 0.284 319 S C 1.125 175.777 174.600 0.087 0.000 1.331 319 S CA 1.045 59.331 58.200 0.144 0.000 1.047 319 S CB 1.420 64.646 63.200 0.042 0.000 0.859 319 S HN 0.155 8.179 8.310 -0.299 0.106 0.514 320 K N 3.888 124.198 120.400 -0.150 0.000 2.032 320 K HA -0.270 nan 4.320 nan 0.000 0.209 320 K C 1.193 177.632 176.600 -0.268 0.000 1.048 320 K CA 3.285 59.186 56.287 -0.643 0.000 0.927 320 K CB -0.195 32.023 32.500 -0.470 0.000 0.712 320 K HN 0.340 8.593 8.250 0.004 0.000 0.441 321 D N -2.332 117.997 120.400 -0.118 0.000 2.312 321 D HA -0.106 nan 4.640 nan 0.000 0.211 321 D C -0.394 175.881 176.300 -0.041 0.000 0.964 321 D CA 0.797 54.759 54.000 -0.063 0.000 0.877 321 D CB -0.412 40.366 40.800 -0.037 0.000 0.924 321 D HN -0.093 8.224 8.370 -0.087 0.000 0.515 322 A N 1.318 124.115 122.820 -0.040 0.000 2.540 322 A HA 0.005 nan 4.320 nan 0.000 0.239 322 A C -1.640 175.920 177.584 -0.039 0.000 1.061 322 A CA -1.530 50.477 52.037 -0.049 0.000 0.758 322 A CB -0.418 18.532 19.000 -0.083 0.000 0.991 322 A HN -0.680 7.270 8.150 -0.040 0.176 0.502 323 P HA -0.006 nan 4.420 nan 0.000 0.271 323 P C -0.876 176.395 177.300 -0.048 0.000 1.226 323 P CA -0.282 62.801 63.100 -0.029 0.000 0.765 323 P CB 0.206 31.889 31.700 -0.028 0.000 0.835 324 V N 3.705 123.615 119.914 -0.008 0.000 2.521 324 V HA 0.082 nan 4.120 nan 0.000 0.286 324 V C -0.543 175.577 176.094 0.043 0.000 1.034 324 V CA -2.168 60.124 62.300 -0.013 0.000 1.045 324 V CB -0.688 31.167 31.823 0.053 0.000 0.974 324 V HN 0.163 8.366 8.190 0.022 0.000 0.480 325 P HA 0.302 nan 4.420 nan 0.000 0.271 325 P C -2.037 175.497 177.300 0.389 0.000 1.220 325 P CA -1.876 61.315 63.100 0.152 0.000 0.768 325 P CB -0.187 31.584 31.700 0.118 0.000 0.848 326 P HA -0.047 nan 4.420 nan 0.000 0.264 326 P C -0.915 176.601 177.300 0.360 0.000 1.193 326 P CA -0.187 63.098 63.100 0.307 0.000 0.763 326 P CB 0.328 32.137 31.700 0.182 0.000 0.810 327 A N 4.167 127.069 122.820 0.138 0.000 2.386 327 A HA 0.199 nan 4.320 nan 0.000 0.246 327 A C -1.162 176.298 177.584 -0.206 0.000 1.089 327 A CA -1.692 50.077 52.037 -0.448 0.000 0.790 327 A CB -0.392 18.012 19.000 -0.993 0.000 1.042 327 A HN 0.147 8.379 8.150 0.136 0.000 0.497 328 P HA 0.057 nan 4.420 nan 0.000 0.275 328 P C 0.522 177.791 177.300 -0.052 0.000 1.270 328 P CA -0.512 62.493 63.100 -0.159 0.000 0.791 328 P CB 0.760 32.276 31.700 -0.306 0.000 1.089 329 E N -0.429 119.767 120.200 -0.006 0.000 3.620 329 E HA -0.329 nan 4.350 nan 0.000 0.491 329 E C 0.295 176.869 176.600 -0.042 0.000 1.639 329 E CA 2.112 58.509 56.400 -0.004 0.000 1.210 329 E CB -0.965 28.739 29.700 0.006 0.000 1.098 329 E HN 0.494 8.849 8.360 -0.009 0.000 0.362 330 G N -0.036 108.695 108.800 -0.116 0.000 4.959 330 G HA2 0.134 nan 3.960 nan 0.000 0.297 330 G HA3 0.134 nan 3.960 nan 0.000 0.297 330 G C -1.724 172.992 174.900 -0.306 0.000 1.351 330 G CA -0.227 44.765 45.100 -0.181 0.000 1.016 330 G HN 0.116 8.314 8.290 -0.153 0.000 0.592 331 H N 0.797 119.745 119.070 -0.202 0.000 2.771 331 H HA 0.611 nan 4.556 nan 0.000 0.367 331 H C -2.175 172.994 175.328 -0.265 0.000 1.172 331 H CA -0.917 54.979 56.048 -0.252 0.000 1.186 331 H CB 4.317 33.845 29.762 -0.391 0.000 1.790 331 H HN -0.082 8.174 8.280 -0.040 0.000 0.556 332 K N -0.788 119.557 120.400 -0.092 0.000 2.395 332 K HA 0.200 nan 4.320 nan 0.000 0.247 332 K C -1.429 175.087 176.600 -0.140 0.000 0.973 332 K CA -1.636 54.589 56.287 -0.104 0.000 0.828 332 K CB 1.946 34.450 32.500 0.007 0.000 1.272 332 K HN -0.118 8.383 8.250 -0.040 -0.276 0.439 333 W N -0.747 120.606 121.300 0.089 0.000 2.150 333 W HA -0.068 nan 4.660 nan 0.000 0.341 333 W C 0.552 177.129 176.519 0.097 0.000 1.276 333 W CA 0.186 57.594 57.345 0.105 0.000 1.238 333 W CB 0.640 30.172 29.460 0.121 0.000 1.128 333 W HN -0.023 8.240 8.180 0.138 0.000 0.581 334 G N 0.537 109.572 108.800 0.391 0.000 2.422 334 G HA2 -0.222 nan 3.960 nan 0.000 0.218 334 G HA3 -0.222 nan 3.960 nan 0.000 0.218 334 G C -1.115 173.930 174.900 0.242 0.000 1.140 334 G CA 0.955 46.210 45.100 0.258 0.000 0.775 334 G HN 0.230 8.823 8.290 0.505 0.000 0.545 335 E N -2.565 117.804 120.200 0.282 0.000 2.401 335 E HA 0.096 nan 4.350 nan 0.000 0.283 335 E C -2.087 174.605 176.600 0.153 0.000 1.053 335 E CA -0.644 55.876 56.400 0.200 0.000 0.842 335 E CB 3.099 32.907 29.700 0.179 0.000 1.222 335 E HN -0.577 7.989 8.360 0.366 0.014 0.429 336 I N 3.921 124.531 120.570 0.067 0.000 2.405 336 I HA 0.470 nan 4.170 nan 0.000 0.280 336 I C -1.243 174.736 176.117 -0.231 0.000 1.027 336 I CA -1.675 59.579 61.300 -0.075 0.000 1.161 336 I CB -0.400 37.568 38.000 -0.052 0.000 1.300 336 I HN 0.350 8.607 8.210 0.078 0.000 0.463 337 R N 5.770 126.137 120.500 -0.222 0.000 2.573 337 R HA 0.322 nan 4.340 nan 0.000 0.272 337 R C -1.487 174.543 176.300 -0.451 0.000 1.009 337 R CA -2.356 53.602 56.100 -0.237 0.000 1.059 337 R CB 3.075 33.383 30.300 0.014 0.000 1.112 337 R HN 0.703 8.808 8.270 -0.105 0.102 0.517 338 H N 0.472 119.603 119.070 0.102 0.000 2.511 338 H HA 0.205 nan 4.556 nan 0.000 0.228 338 H C -1.691 173.708 175.328 0.119 0.000 1.424 338 H CA -1.078 55.071 56.048 0.169 0.000 1.321 338 H CB 0.457 30.299 29.762 0.134 0.000 1.720 338 H HN 0.331 8.609 8.280 -0.003 0.000 0.512 339 D N 1.572 122.056 120.400 0.141 0.000 2.392 339 D HA 0.136 nan 4.640 nan 0.000 0.228 339 D C 0.372 176.524 176.300 -0.247 0.000 1.074 339 D CA -2.228 51.732 54.000 -0.067 0.000 0.838 339 D CB 1.432 42.160 40.800 -0.121 0.000 1.067 339 D HN 0.097 8.966 8.370 0.133 -0.419 0.511 340 N N 6.251 124.522 118.700 -0.715 0.000 2.515 340 N HA -0.095 nan 4.740 nan 0.000 0.185 340 N C 0.787 175.776 175.510 -0.868 0.000 1.109 340 N CA 1.655 53.795 53.050 -1.517 0.000 0.903 340 N CB -0.145 37.470 38.487 -1.453 0.000 0.969 340 N HN 0.484 8.549 8.380 -0.525 0.000 0.450 341 T N -4.672 109.603 114.554 -0.464 0.000 3.100 341 T HA 0.114 nan 4.350 nan 0.000 0.253 341 T C -0.779 173.791 174.700 -0.218 0.000 1.118 341 T CA 1.014 62.941 62.100 -0.290 0.000 1.058 341 T CB 0.061 68.814 68.868 -0.191 0.000 0.953 341 T HN -0.273 7.955 8.240 -0.388 -0.220 0.515 342 V N -3.455 116.312 119.914 -0.244 0.000 2.769 342 V HA 0.539 nan 4.120 nan 0.000 0.312 342 V C -1.090 174.937 176.094 -0.111 0.000 1.061 342 V CA -2.484 59.679 62.300 -0.228 0.000 0.931 342 V CB 2.140 33.691 31.823 -0.453 0.000 1.010 342 V HN -0.940 7.020 8.190 -0.291 0.056 0.433 343 Q N 1.783 121.554 119.800 -0.048 0.000 2.360 343 Q HA 0.133 nan 4.340 nan 0.000 0.202 343 Q C -0.631 175.391 176.000 0.037 0.000 0.915 343 Q CA 0.068 55.908 55.803 0.062 0.000 0.943 343 Q CB 0.799 29.573 28.738 0.060 0.000 1.064 343 Q HN 0.489 8.726 8.270 -0.054 0.000 0.511 344 W N -4.878 116.421 121.300 -0.002 0.000 2.184 344 W HA 0.064 nan 4.660 nan 0.000 0.338 344 W C -1.167 175.337 176.519 -0.025 0.000 1.257 344 W CA -0.689 56.641 57.345 -0.024 0.000 1.243 344 W CB 0.419 29.887 29.460 0.014 0.000 1.122 344 W HN -0.669 7.315 8.180 -0.244 0.049 0.585 345 L N 0.099 121.488 121.223 0.275 0.000 2.425 345 L HA 0.145 nan 4.340 nan 0.000 0.215 345 L C -0.783 176.233 176.870 0.243 0.000 1.065 345 L CA 0.333 55.134 54.840 -0.064 0.000 0.842 345 L CB 1.261 42.992 42.059 -0.547 0.000 1.033 345 L HN 0.691 8.993 8.230 0.296 0.106 0.474 346 A N -5.146 117.946 122.820 0.453 0.000 2.572 346 A HA 0.768 nan 4.320 nan 0.000 0.295 346 A C -2.827 174.860 177.584 0.172 0.000 1.072 346 A CA -0.489 51.807 52.037 0.432 0.000 0.691 346 A CB 3.451 22.686 19.000 0.391 0.000 1.291 346 A HN -0.785 7.626 8.150 0.434 0.000 0.404 347 M N 0.560 120.148 119.600 -0.021 0.000 2.470 347 M HA 0.883 nan 4.480 nan 0.000 0.285 347 M C -2.944 173.357 176.300 0.003 0.000 1.213 347 M CA -0.770 54.216 55.300 -0.524 0.000 0.901 347 M CB 3.914 35.694 32.600 -1.368 0.000 1.718 347 M HN 0.714 9.134 8.290 0.216 0.000 0.469 348 W N 0.162 121.317 121.300 -0.241 0.000 2.989 348 W HA 0.489 nan 4.660 nan 0.000 0.344 348 W C -3.181 173.231 176.519 -0.179 0.000 1.233 348 W CA -0.738 56.540 57.345 -0.112 0.000 1.187 348 W CB 1.434 30.864 29.460 -0.051 0.000 1.443 348 W HN 0.707 8.366 8.180 -0.867 0.000 0.573 349 R N 0.101 120.609 120.500 0.013 0.000 2.604 349 R HA 0.535 nan 4.340 nan 0.000 0.287 349 R C -0.615 175.676 176.300 -0.015 0.000 0.970 349 R CA -1.059 54.902 56.100 -0.231 0.000 0.946 349 R CB 2.602 32.688 30.300 -0.357 0.000 1.127 349 R HN 0.349 8.720 8.270 0.168 0.000 0.473 350 E N 2.642 122.786 120.200 -0.093 0.000 2.242 350 E HA 0.208 nan 4.350 nan 0.000 0.275 350 E C 0.341 176.886 176.600 -0.092 0.000 1.002 350 E CA -1.491 54.899 56.400 -0.017 0.000 0.841 350 E CB 1.102 30.794 29.700 -0.014 0.000 1.109 350 E HN 0.402 8.640 8.360 -0.203 0.000 0.394 351 N N 2.067 120.710 118.700 -0.094 0.000 2.457 351 N HA -0.196 nan 4.740 nan 0.000 0.180 351 N C 0.419 175.776 175.510 -0.254 0.000 1.050 351 N CA 1.835 54.799 53.050 -0.143 0.000 0.906 351 N CB -0.480 37.945 38.487 -0.103 0.000 0.968 351 N HN 0.370 8.716 8.380 -0.056 0.000 0.445 352 I N -1.793 118.547 120.570 -0.384 0.000 2.193 352 I HA -0.178 nan 4.170 nan 0.000 0.240 352 I C 0.741 176.287 176.117 -0.953 0.000 1.084 352 I CA 1.478 62.310 61.300 -0.781 0.000 1.365 352 I CB -0.088 37.168 38.000 -1.239 0.000 1.064 352 I HN -0.208 7.969 8.210 -0.302 -0.148 0.410 353 F N -4.425 115.397 119.950 -0.214 0.000 2.688 353 F HA 0.127 nan 4.527 nan 0.000 0.310 353 F C -0.332 175.376 175.800 -0.154 0.000 1.098 353 F CA -0.879 57.022 58.000 -0.165 0.000 1.228 353 F CB 0.732 39.638 39.000 -0.158 0.000 1.042 353 F HN -0.637 7.976 8.300 -0.321 -0.505 0.557 354 N N -2.485 116.164 118.700 -0.085 0.000 2.753 354 N HA -0.299 nan 4.740 nan 0.000 0.251 354 N C -0.656 174.707 175.510 -0.246 0.000 1.097 354 N CA 1.304 54.260 53.050 -0.158 0.000 0.786 354 N CB -0.229 38.186 38.487 -0.120 0.000 1.137 354 N HN -0.413 7.882 8.380 -0.141 0.000 0.566 355 S N -2.187 113.410 115.700 -0.171 0.000 2.652 355 S HA 0.153 nan 4.470 nan 0.000 0.270 355 S C -0.945 173.419 174.600 -0.394 0.000 1.243 355 S CA -0.311 57.761 58.200 -0.214 0.000 0.999 355 S CB 1.984 65.154 63.200 -0.050 0.000 0.973 355 S HN -0.305 8.264 8.310 -0.068 -0.300 0.544 356 F N -0.417 119.381 119.950 -0.253 0.000 2.375 356 F HA 0.382 nan 4.527 nan 0.000 0.333 356 F C -0.005 175.332 175.800 -0.771 0.000 1.104 356 F CA 0.055 57.715 58.000 -0.567 0.000 1.149 356 F CB 1.636 40.202 39.000 -0.722 0.000 1.190 356 F HN -0.046 8.275 8.300 0.036 0.000 0.533 357 K N 0.016 119.835 120.400 -0.969 0.000 2.259 357 K HA 0.491 nan 4.320 nan 0.000 0.252 357 K C -1.984 173.698 176.600 -1.529 0.000 0.936 357 K CA -2.108 53.494 56.287 -1.142 0.000 0.810 357 K CB 2.732 34.356 32.500 -1.460 0.000 1.143 357 K HN 0.918 8.449 8.250 -1.029 0.102 0.427 358 Y N -1.765 118.084 120.300 -0.752 0.000 2.553 358 Y HA 0.445 nan 4.550 nan 0.000 0.347 358 Y C -0.476 175.237 175.900 -0.312 0.000 1.019 358 Y CA -0.722 57.041 58.100 -0.560 0.000 1.032 358 Y CB 3.846 42.098 38.460 -0.347 0.000 1.284 358 Y HN 0.105 8.103 8.280 -0.470 0.000 0.466 359 V N 3.428 123.379 119.914 0.061 0.000 2.333 359 V HA 0.356 nan 4.120 nan 0.000 0.274 359 V C -1.272 174.899 176.094 0.128 0.000 1.028 359 V CA -0.792 61.581 62.300 0.123 0.000 0.851 359 V CB -0.039 31.897 31.823 0.188 0.000 1.000 359 V HN 0.768 9.021 8.190 0.104 0.000 0.456 360 R N 4.575 125.129 120.500 0.090 0.000 2.892 360 R HA 0.697 nan 4.340 nan 0.000 0.265 360 R C -1.157 175.168 176.300 0.041 0.000 1.025 360 R CA -2.710 53.430 56.100 0.067 0.000 0.982 360 R CB 3.904 34.230 30.300 0.044 0.000 1.185 360 R HN -0.228 8.089 8.270 0.078 0.000 0.484 361 L N 0.094 121.332 121.223 0.024 0.000 2.439 361 L HA 0.165 nan 4.340 nan 0.000 0.269 361 L C 0.123 177.010 176.870 0.028 0.000 1.179 361 L CA 0.170 55.022 54.840 0.020 0.000 0.828 361 L CB 0.361 42.428 42.059 0.014 0.000 1.106 361 L HN 0.349 8.593 8.230 0.024 0.000 0.467 362 A N 3.147 125.986 122.820 0.033 0.000 2.507 362 A HA -0.149 nan 4.320 nan 0.000 0.235 362 A C -0.456 177.146 177.584 0.031 0.000 1.070 362 A CA -0.098 51.960 52.037 0.035 0.000 0.768 362 A CB 0.309 19.335 19.000 0.043 0.000 1.011 362 A HN 0.209 8.261 8.150 0.033 0.117 0.502 363 A N 0.000 122.836 122.820 0.026 0.000 2.254 363 A HA 0.000 nan 4.320 nan 0.000 0.244 363 A CA 0.000 52.050 52.037 0.022 0.000 0.836 363 A CB 0.000 19.010 19.000 0.017 0.000 0.831 363 A HN 0.000 8.166 8.150 0.026 0.000 0.486