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 3n70_1_E DATA FIRST_RESID 148 DATA SEQUENCE RSEWINQYRR RLQQLSETDI AVWLYGAPGT GRXTGARYLH QFGRNAQXEF DATA SEQUENCE VYRELTPDNA PQLNDFIALA QGGTLVLSHP EHLTREQQYH LVQLQSQEHR DATA SEQUENCE PFRLIGIGDT SLVELAASNX IIAELYYCFA XTQIACLPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 148 R HA 0.000 nan 4.340 nan 0.000 0.208 148 R C 0.000 176.397 176.300 0.161 0.000 0.893 148 R CA 0.000 56.230 56.100 0.217 0.000 0.921 148 R CB 0.000 30.375 30.300 0.125 0.000 0.687 149 S N 0.555 116.301 115.700 0.077 0.000 2.382 149 S HA 0.001 4.473 4.470 0.003 0.000 0.228 149 S C 2.232 176.861 174.600 0.048 0.000 1.027 149 S CA 2.148 60.381 58.200 0.056 0.000 0.991 149 S CB -0.372 62.843 63.200 0.025 0.000 0.823 149 S HN 1.225 nan 8.310 nan 0.000 0.469 150 E N 0.838 121.037 120.200 -0.002 0.000 2.110 150 E HA -0.098 4.254 4.350 0.003 0.000 0.193 150 E C 1.547 178.141 176.600 -0.011 0.000 0.988 150 E CA 1.208 57.570 56.400 -0.064 0.000 0.804 150 E CB -1.634 27.955 29.700 -0.185 0.000 0.745 150 E HN 0.896 nan 8.360 nan 0.000 0.458 151 W N -0.377 120.924 121.300 0.002 0.000 2.358 151 W HA -0.083 4.577 4.660 -0.000 0.000 0.303 151 W C 2.064 178.592 176.519 0.014 0.000 1.208 151 W CA 0.864 58.210 57.345 0.002 0.000 1.274 151 W CB -0.027 29.427 29.460 -0.011 0.000 1.138 151 W HN 0.287 nan 8.180 nan 0.000 0.515 152 I N 0.345 121.082 120.570 0.278 0.000 2.286 152 I HA -0.306 3.866 4.170 0.003 0.000 0.248 152 I C 1.530 177.755 176.117 0.180 0.000 1.115 152 I CA 1.507 62.923 61.300 0.193 0.000 1.392 152 I CB -1.623 36.452 38.000 0.126 0.000 1.065 152 I HN 0.087 nan 8.210 nan 0.000 0.418 153 N N 0.298 119.072 118.700 0.124 0.000 2.166 153 N HA -0.237 4.505 4.740 0.003 0.000 0.186 153 N C 2.067 177.617 175.510 0.066 0.000 1.019 153 N CA 1.363 54.453 53.050 0.067 0.000 0.856 153 N CB -0.356 38.148 38.487 0.028 0.000 0.993 153 N HN 0.590 nan 8.380 nan 0.000 0.426 154 Q N 0.866 120.734 119.800 0.114 0.000 2.084 154 Q HA -0.201 4.141 4.340 0.003 0.000 0.202 154 Q C 1.848 177.923 176.000 0.126 0.000 0.978 154 Q CA 1.631 57.503 55.803 0.114 0.000 0.844 154 Q CB -1.406 27.436 28.738 0.173 0.000 0.898 154 Q HN 0.637 nan 8.270 nan 0.000 0.426 155 Y N 1.102 121.425 120.300 0.038 0.000 2.181 155 Y HA -0.162 4.390 4.550 0.004 0.000 0.288 155 Y C 2.382 178.229 175.900 -0.088 0.000 1.146 155 Y CA 1.974 60.059 58.100 -0.027 0.000 1.164 155 Y CB -0.091 38.343 38.460 -0.043 0.000 0.982 155 Y HN 0.335 nan 8.280 nan 0.000 0.515 156 R N -0.326 120.073 120.500 -0.169 0.000 2.081 156 R HA -0.170 4.172 4.340 0.003 0.000 0.235 156 R C 2.686 178.843 176.300 -0.238 0.000 1.131 156 R CA 1.748 57.667 56.100 -0.302 0.000 0.960 156 R CB -0.558 29.667 30.300 -0.125 0.000 0.856 156 R HN 0.362 nan 8.270 nan 0.000 0.436 157 R N 1.567 121.999 120.500 -0.114 0.000 2.073 157 R HA -0.060 4.282 4.340 0.003 0.000 0.234 157 R C 2.136 178.384 176.300 -0.086 0.000 1.134 157 R CA 1.387 57.441 56.100 -0.077 0.000 0.952 157 R CB -1.090 29.192 30.300 -0.031 0.000 0.850 157 R HN 0.172 nan 8.270 nan 0.000 0.433 158 R N -0.002 120.447 120.500 -0.085 0.000 2.081 158 R HA 0.074 4.416 4.340 0.003 0.000 0.235 158 R C 2.463 178.681 176.300 -0.137 0.000 1.131 158 R CA 1.400 57.458 56.100 -0.069 0.000 0.960 158 R CB -0.594 29.698 30.300 -0.014 0.000 0.856 158 R HN 0.458 nan 8.270 nan 0.000 0.436 159 L N 1.044 122.082 121.223 -0.308 0.000 2.046 159 L HA -0.236 4.106 4.340 0.003 0.000 0.208 159 L C 2.522 179.275 176.870 -0.195 0.000 1.077 159 L CA 1.464 56.065 54.840 -0.399 0.000 0.747 159 L CB -0.238 41.294 42.059 -0.877 0.000 0.896 159 L HN 0.299 nan 8.230 nan 0.000 0.432 160 Q N -0.674 119.031 119.800 -0.159 0.000 2.084 160 Q HA -0.266 4.076 4.340 0.003 0.000 0.202 160 Q C 2.084 178.088 176.000 0.006 0.000 0.978 160 Q CA 1.612 57.406 55.803 -0.014 0.000 0.844 160 Q CB -0.224 28.491 28.738 -0.039 0.000 0.898 160 Q HN 0.644 nan 8.270 nan 0.000 0.426 161 Q N 0.680 120.468 119.800 -0.020 0.000 2.124 161 Q HA -0.096 4.246 4.340 0.003 0.000 0.202 161 Q C 2.195 178.202 176.000 0.013 0.000 0.977 161 Q CA 0.946 56.747 55.803 -0.003 0.000 0.850 161 Q CB -0.195 28.539 28.738 -0.007 0.000 0.901 161 Q HN 0.351 nan 8.270 nan 0.000 0.429 162 L N 0.785 122.014 121.223 0.010 0.000 2.131 162 L HA -0.206 4.136 4.340 0.003 0.000 0.210 162 L C 2.833 179.740 176.870 0.062 0.000 1.092 162 L CA 1.178 56.038 54.840 0.032 0.000 0.759 162 L CB -0.775 41.299 42.059 0.026 0.000 0.903 162 L HN 0.395 nan 8.230 nan 0.000 0.435 163 S N 0.249 116.005 115.700 0.093 0.000 2.368 163 S HA -0.240 4.232 4.470 0.003 0.000 0.225 163 S C 2.137 176.792 174.600 0.092 0.000 1.030 163 S CA 1.907 60.190 58.200 0.140 0.000 0.999 163 S CB -0.571 62.766 63.200 0.228 0.000 0.844 163 S HN 0.468 nan 8.310 nan 0.000 0.459 164 E N 0.602 120.839 120.200 0.062 0.000 2.077 164 E HA 0.165 4.517 4.350 0.003 0.000 0.193 164 E C 1.490 178.106 176.600 0.027 0.000 0.989 164 E CA 1.539 57.963 56.400 0.039 0.000 0.800 164 E CB -2.042 27.672 29.700 0.024 0.000 0.746 164 E HN 0.918 nan 8.360 nan 0.000 0.452 165 T N 1.603 116.170 114.554 0.023 0.000 2.898 165 T HA 0.336 4.688 4.350 0.003 0.000 0.301 165 T C 0.716 175.423 174.700 0.013 0.000 1.049 165 T CA 0.195 62.299 62.100 0.007 0.000 1.095 165 T CB 0.335 69.204 68.868 0.001 0.000 0.976 165 T HN 0.310 nan 8.240 nan 0.000 0.539 166 D N 0.882 121.276 120.400 -0.010 0.000 2.339 166 D HA 0.079 4.721 4.640 0.003 0.000 0.217 166 D C 0.157 176.440 176.300 -0.029 0.000 1.050 166 D CA -0.345 53.648 54.000 -0.012 0.000 0.856 166 D CB -0.425 40.353 40.800 -0.037 0.000 0.922 166 D HN 0.468 nan 8.370 nan 0.000 0.518 167 I N 1.686 122.238 120.570 -0.030 0.000 2.710 167 I HA 0.101 4.273 4.170 0.003 0.000 0.286 167 I C 1.056 177.156 176.117 -0.028 0.000 1.181 167 I CA -0.218 61.052 61.300 -0.050 0.000 1.430 167 I CB 0.534 38.509 38.000 -0.042 0.000 1.367 167 I HN 0.009 nan 8.210 nan 0.000 0.577 168 A N 5.993 128.761 122.820 -0.087 0.000 2.462 168 A HA 0.624 4.946 4.320 0.003 0.000 0.243 168 A C -0.030 177.625 177.584 0.117 0.000 1.076 168 A CA -0.045 51.970 52.037 -0.036 0.000 0.773 168 A CB -0.190 18.630 19.000 -0.299 0.000 1.010 168 A HN 0.900 nan 8.150 nan 0.000 0.493 169 V N 2.456 122.562 119.914 0.320 0.000 2.823 169 V HA 0.674 4.796 4.120 0.003 0.000 0.312 169 V C -0.534 175.884 176.094 0.540 0.000 1.072 169 V CA -1.030 61.504 62.300 0.390 0.000 0.937 169 V CB 1.708 33.658 31.823 0.211 0.000 1.013 169 V HN 1.050 nan 8.190 nan 0.000 0.430 170 W N 6.401 127.859 121.300 0.264 0.000 2.349 170 W HA 0.738 5.400 4.660 0.003 0.000 0.309 170 W C -1.954 174.643 176.519 0.130 0.000 1.083 170 W CA -0.767 56.589 57.345 0.017 0.000 1.224 170 W CB 1.630 30.961 29.460 -0.215 0.000 1.256 170 W HN 0.579 nan 8.180 nan 0.000 0.461 171 L N 8.760 129.767 121.223 -0.360 0.000 2.280 171 L HA 0.323 4.665 4.340 0.003 0.000 0.287 171 L C -0.636 175.997 176.870 -0.396 0.000 1.023 171 L CA -1.048 53.644 54.840 -0.247 0.000 0.819 171 L CB 0.797 42.752 42.059 -0.173 0.000 1.212 171 L HN 0.328 nan 8.230 nan 0.000 0.420 172 Y N 1.079 121.245 120.300 -0.223 0.000 2.409 172 Y HA 0.991 5.543 4.550 0.003 0.000 0.343 172 Y C 0.096 175.943 175.900 -0.088 0.000 0.973 172 Y CA -0.940 57.082 58.100 -0.129 0.000 1.064 172 Y CB 1.990 40.559 38.460 0.181 0.000 1.207 172 Y HN 0.558 nan 8.280 nan 0.000 0.452 173 G N 0.494 109.272 108.800 -0.037 0.000 2.548 173 G HA2 0.622 4.584 3.960 0.003 0.000 0.301 173 G HA3 0.622 4.584 3.960 0.003 0.000 0.301 173 G C -1.710 173.168 174.900 -0.036 0.000 1.349 173 G CA -0.626 44.427 45.100 -0.079 0.000 0.792 173 G HN 0.994 nan 8.290 nan 0.000 0.481 174 A N -0.350 122.440 122.820 -0.050 0.000 2.246 174 A HA 0.889 5.211 4.320 0.003 0.000 0.291 174 A C -2.532 175.017 177.584 -0.059 0.000 1.103 174 A CA -1.271 50.744 52.037 -0.036 0.000 0.844 174 A CB 0.491 19.471 19.000 -0.033 0.000 1.136 174 A HN 0.379 nan 8.150 nan 0.000 0.500 175 P HA 0.373 nan 4.420 nan 0.000 0.276 175 P C 0.612 177.879 177.300 -0.054 0.000 1.230 175 P CA 1.708 64.778 63.100 -0.050 0.000 0.776 175 P CB 1.016 32.699 31.700 -0.029 0.000 0.888 176 G N 1.847 110.609 108.800 -0.063 0.000 2.131 176 G HA2 -0.223 3.739 3.960 0.003 0.000 0.223 176 G HA3 -0.223 3.739 3.960 0.003 0.000 0.223 176 G C 0.802 175.651 174.900 -0.085 0.000 0.990 176 G CA 0.241 45.303 45.100 -0.064 0.000 0.671 176 G HN 0.490 nan 8.290 nan 0.000 0.521 177 T N 0.270 114.761 114.554 -0.106 0.000 3.086 177 T HA 0.428 4.780 4.350 0.003 0.000 0.250 177 T C 1.894 176.502 174.700 -0.154 0.000 1.074 177 T CA 1.369 63.380 62.100 -0.147 0.000 0.988 177 T CB -0.224 68.543 68.868 -0.168 0.000 0.988 177 T HN 1.975 nan 8.240 nan 0.000 0.530 178 G N 2.869 111.604 108.800 -0.108 0.000 2.305 178 G HA2 -0.298 3.664 3.960 0.003 0.000 0.287 178 G HA3 -0.298 3.664 3.960 0.003 0.000 0.287 178 G C 0.265 175.123 174.900 -0.071 0.000 1.036 178 G CA 0.109 45.163 45.100 -0.076 0.000 0.887 178 G HN 0.471 nan 8.290 nan 0.000 0.505 182 G N 1.531 110.405 108.800 0.122 0.000 2.418 182 G HA2 0.176 4.138 3.960 0.003 0.000 0.217 182 G HA3 0.176 4.138 3.960 0.003 0.000 0.217 182 G C 1.817 176.817 174.900 0.167 0.000 1.158 182 G CA 1.257 46.444 45.100 0.145 0.000 0.771 182 G HN 1.025 nan 8.290 nan 0.000 0.545 183 A N 1.306 124.207 122.820 0.135 0.000 1.902 183 A HA -0.042 4.280 4.320 0.003 0.000 0.217 183 A C 2.453 180.226 177.584 0.315 0.000 1.181 183 A CA 1.602 53.743 52.037 0.174 0.000 0.623 183 A CB -0.341 18.718 19.000 0.098 0.000 0.818 183 A HN 0.415 nan 8.150 nan 0.000 0.443 184 R N -1.848 118.824 120.500 0.287 0.000 2.096 184 R HA -0.166 4.176 4.340 0.003 0.000 0.235 184 R C 2.153 178.563 176.300 0.183 0.000 1.127 184 R CA 1.555 57.777 56.100 0.203 0.000 0.968 184 R CB -0.757 29.551 30.300 0.013 0.000 0.861 184 R HN 0.712 nan 8.270 nan 0.000 0.440 185 Y N 1.722 122.090 120.300 0.114 0.000 2.181 185 Y HA -0.201 4.352 4.550 0.004 0.000 0.288 185 Y C 2.037 178.069 175.900 0.220 0.000 1.146 185 Y CA 1.107 59.318 58.100 0.185 0.000 1.164 185 Y CB 0.028 38.631 38.460 0.238 0.000 0.982 185 Y HN -0.108 nan 8.280 nan 0.000 0.515 186 L N -0.067 121.446 121.223 0.484 0.000 2.046 186 L HA -0.231 4.111 4.340 0.003 0.000 0.208 186 L C 2.360 179.373 176.870 0.239 0.000 1.077 186 L CA 2.077 57.139 54.840 0.371 0.000 0.747 186 L CB -1.810 40.423 42.059 0.291 0.000 0.896 186 L HN 0.382 nan 8.230 nan 0.000 0.432 187 H N -0.374 118.781 119.070 0.141 0.000 2.321 187 H HA -0.132 4.426 4.556 0.003 0.000 0.300 187 H C 2.225 177.514 175.328 -0.064 0.000 1.087 187 H CA 1.611 57.722 56.048 0.105 0.000 1.319 187 H CB 0.337 30.257 29.762 0.263 0.000 1.379 187 H HN 0.228 nan 8.280 nan 0.000 0.501 188 Q N -0.455 119.218 119.800 -0.212 0.000 2.084 188 Q HA -0.092 4.250 4.340 0.003 0.000 0.202 188 Q C 1.469 177.134 176.000 -0.558 0.000 0.978 188 Q CA 1.164 56.649 55.803 -0.530 0.000 0.844 188 Q CB -0.310 27.897 28.738 -0.885 0.000 0.898 188 Q HN 0.508 nan 8.270 nan 0.000 0.426 189 F N -0.034 119.791 119.950 -0.209 0.000 2.641 189 F HA 0.362 4.891 4.527 0.003 0.000 0.302 189 F C 1.307 177.056 175.800 -0.086 0.000 1.098 189 F CA -0.448 57.422 58.000 -0.217 0.000 1.318 189 F CB -0.159 38.567 39.000 -0.457 0.000 1.035 189 F HN -0.133 nan 8.300 nan 0.000 0.551 190 G N -0.242 108.591 108.800 0.055 0.000 2.528 190 G HA2 0.446 4.408 3.960 0.003 0.000 0.289 190 G HA3 0.446 4.408 3.960 0.003 0.000 0.289 190 G C 1.081 175.991 174.900 0.017 0.000 1.192 190 G CA -0.026 45.114 45.100 0.067 0.000 0.921 190 G HN 0.222 nan 8.290 nan 0.000 0.512 191 R N -1.001 119.515 120.500 0.027 0.000 2.070 191 R HA -0.038 4.304 4.340 0.003 0.000 0.233 191 R C 1.870 178.164 176.300 -0.010 0.000 1.137 191 R CA 1.965 58.072 56.100 0.010 0.000 0.945 191 R CB -1.901 28.408 30.300 0.015 0.000 0.845 191 R HN 1.137 nan 8.270 nan 0.000 0.430 192 N N 0.870 119.567 118.700 -0.005 0.000 3.303 192 N HA 0.519 5.261 4.740 0.003 0.000 0.304 192 N C 1.213 176.639 175.510 -0.140 0.000 1.302 192 N CA 0.465 53.505 53.050 -0.016 0.000 1.213 192 N CB 0.069 38.589 38.487 0.053 0.000 1.481 192 N HN 0.838 nan 8.380 nan 0.000 0.546 193 A N -1.330 121.373 122.820 -0.194 0.000 2.167 193 A HA 0.420 4.742 4.320 0.003 0.000 0.214 193 A C 1.492 178.853 177.584 -0.372 0.000 1.151 193 A CA 1.711 53.514 52.037 -0.389 0.000 0.735 193 A CB -0.157 18.691 19.000 -0.252 0.000 0.802 193 A HN 1.009 nan 8.150 nan 0.000 0.467 197 F N 2.139 121.979 119.950 -0.184 0.000 2.460 197 F HA 0.713 5.242 4.527 0.003 0.000 0.341 197 F C -1.171 174.493 175.800 -0.228 0.000 1.130 197 F CA -0.740 56.974 58.000 -0.477 0.000 0.962 197 F CB 1.369 39.756 39.000 -1.022 0.000 1.171 197 F HN 0.488 nan 8.300 nan 0.000 0.436 198 V N 6.662 126.303 119.914 -0.455 0.000 2.588 198 V HA 0.343 4.465 4.120 0.003 0.000 0.304 198 V C -1.405 174.454 176.094 -0.391 0.000 1.042 198 V CA -0.958 61.176 62.300 -0.276 0.000 0.877 198 V CB 1.495 33.183 31.823 -0.224 0.000 0.996 198 V HN 0.731 nan 8.190 nan 0.000 0.425 199 Y N 5.308 125.418 120.300 -0.317 0.000 2.331 199 Y HA 0.763 5.315 4.550 0.004 0.000 0.334 199 Y C -0.328 175.423 175.900 -0.249 0.000 0.960 199 Y CA -0.762 57.173 58.100 -0.276 0.000 1.130 199 Y CB 1.286 39.654 38.460 -0.153 0.000 1.164 199 Y HN 0.550 nan 8.280 nan 0.000 0.458 200 R N 4.969 124.833 120.500 -1.061 0.000 2.513 200 R HA 0.202 4.544 4.340 0.003 0.000 0.301 200 R C -0.994 174.733 176.300 -0.955 0.000 0.968 200 R CA -1.008 54.504 56.100 -0.980 0.000 0.872 200 R CB 1.912 31.655 30.300 -0.929 0.000 1.177 200 R HN 0.929 nan 8.270 nan 0.000 0.444 201 E N 3.025 122.803 120.200 -0.704 0.000 2.383 201 E HA 0.143 4.495 4.350 0.003 0.000 0.264 201 E C -0.724 175.834 176.600 -0.069 0.000 1.050 201 E CA -0.207 56.039 56.400 -0.255 0.000 0.896 201 E CB 0.744 30.439 29.700 -0.007 0.000 0.982 201 E HN 0.360 nan 8.360 nan 0.000 0.424 202 L N 3.744 125.019 121.223 0.087 0.000 2.296 202 L HA 0.577 4.919 4.340 0.003 0.000 0.286 202 L C 0.162 177.285 176.870 0.421 0.000 1.023 202 L CA -0.107 54.850 54.840 0.195 0.000 0.812 202 L CB 1.182 43.347 42.059 0.176 0.000 1.223 202 L HN 0.872 nan 8.230 nan 0.000 0.421 203 T N 2.191 116.944 114.554 0.331 0.000 2.883 203 T HA 0.540 4.892 4.350 0.003 0.000 0.296 203 T C -2.334 172.356 174.700 -0.018 0.000 1.117 203 T CA -1.743 60.463 62.100 0.177 0.000 1.006 203 T CB 1.798 70.701 68.868 0.059 0.000 1.191 203 T HN 0.153 nan 8.240 nan 0.000 0.508 204 P HA -0.020 nan 4.420 nan 0.000 0.217 204 P C 0.366 177.633 177.300 -0.056 0.000 1.150 204 P CA 1.150 64.153 63.100 -0.162 0.000 0.832 204 P CB 0.096 31.661 31.700 -0.225 0.000 0.787 205 D N -1.083 119.288 120.400 -0.048 0.000 2.117 205 D HA -0.144 4.498 4.640 0.003 0.000 0.197 205 D C 1.852 178.162 176.300 0.017 0.000 0.987 205 D CA 1.731 55.723 54.000 -0.013 0.000 0.829 205 D CB -1.506 39.287 40.800 -0.010 0.000 0.961 205 D HN 0.226 nan 8.370 nan 0.000 0.460 206 N N -0.009 118.720 118.700 0.048 0.000 2.336 206 N HA 0.428 5.170 4.740 0.003 0.000 0.189 206 N C 1.639 177.222 175.510 0.122 0.000 1.113 206 N CA 0.635 53.744 53.050 0.098 0.000 0.858 206 N CB -0.341 38.229 38.487 0.138 0.000 0.970 206 N HN 0.272 nan 8.380 nan 0.000 0.471 207 A N 1.490 124.364 122.820 0.090 0.000 1.972 207 A HA 0.047 4.369 4.320 0.003 0.000 0.219 207 A C 0.065 177.677 177.584 0.046 0.000 1.169 207 A CA 1.654 53.752 52.037 0.103 0.000 0.635 207 A CB -0.918 18.137 19.000 0.093 0.000 0.810 207 A HN 0.439 nan 8.150 nan 0.000 0.446 208 P HA -0.107 nan 4.420 nan 0.000 0.220 208 P C 0.795 178.027 177.300 -0.113 0.000 1.148 208 P CA 1.115 64.195 63.100 -0.033 0.000 0.803 208 P CB -0.024 31.658 31.700 -0.029 0.000 0.782 209 Q N -1.494 118.183 119.800 -0.206 0.000 2.280 209 Q HA 0.157 4.499 4.340 0.003 0.000 0.202 209 Q C 2.053 177.463 176.000 -0.984 0.000 0.903 209 Q CA 0.055 55.576 55.803 -0.471 0.000 0.948 209 Q CB -1.247 27.241 28.738 -0.418 0.000 1.058 209 Q HN 0.141 nan 8.270 nan 0.000 0.493 210 L N -0.566 120.325 121.223 -0.553 0.000 2.083 210 L HA -0.236 4.106 4.340 0.003 0.000 0.209 210 L C 1.971 178.653 176.870 -0.314 0.000 1.083 210 L CA 2.400 57.006 54.840 -0.389 0.000 0.752 210 L CB -1.297 40.772 42.059 0.017 0.000 0.899 210 L HN 0.300 nan 8.230 nan 0.000 0.433 211 N N 0.026 118.607 118.700 -0.198 0.000 2.166 211 N HA -0.166 4.576 4.740 0.003 0.000 0.186 211 N C 1.655 177.095 175.510 -0.117 0.000 1.019 211 N CA 1.481 54.501 53.050 -0.051 0.000 0.856 211 N CB -0.364 38.128 38.487 0.009 0.000 0.993 211 N HN 0.709 nan 8.380 nan 0.000 0.426 212 D N -0.133 120.110 120.400 -0.262 0.000 2.117 212 D HA -0.121 4.521 4.640 0.003 0.000 0.197 212 D C 1.626 177.896 176.300 -0.050 0.000 0.987 212 D CA 0.760 54.654 54.000 -0.177 0.000 0.829 212 D CB -0.411 40.253 40.800 -0.227 0.000 0.961 212 D HN 0.244 nan 8.370 nan 0.000 0.460 213 F N 1.323 121.220 119.950 -0.088 0.000 2.171 213 F HA -0.057 4.472 4.527 0.004 0.000 0.300 213 F C 2.465 178.093 175.800 -0.287 0.000 1.090 213 F CA -0.026 57.877 58.000 -0.161 0.000 1.293 213 F CB -1.041 37.867 39.000 -0.153 0.000 1.013 213 F HN -0.023 nan 8.300 nan 0.000 0.486 214 I N 0.149 120.657 120.570 -0.103 0.000 2.226 214 I HA -0.281 3.891 4.170 0.003 0.000 0.245 214 I C 2.621 178.602 176.117 -0.227 0.000 1.100 214 I CA 1.430 62.550 61.300 -0.301 0.000 1.374 214 I CB -1.426 36.561 38.000 -0.023 0.000 1.057 214 I HN 0.102 nan 8.210 nan 0.000 0.413 215 A N 1.265 124.045 122.820 -0.067 0.000 1.877 215 A HA -0.203 4.119 4.320 0.003 0.000 0.216 215 A C 2.289 179.856 177.584 -0.028 0.000 1.186 215 A CA 1.383 53.412 52.037 -0.012 0.000 0.620 215 A CB -0.810 18.195 19.000 0.009 0.000 0.822 215 A HN 0.368 nan 8.150 nan 0.000 0.443 216 L N -0.101 121.099 121.223 -0.039 0.000 2.083 216 L HA -0.029 4.313 4.340 0.003 0.000 0.209 216 L C 2.601 179.425 176.870 -0.076 0.000 1.083 216 L CA 2.124 56.949 54.840 -0.025 0.000 0.752 216 L CB -1.176 40.889 42.059 0.011 0.000 0.899 216 L HN 0.358 nan 8.230 nan 0.000 0.433 217 A N -0.597 122.078 122.820 -0.241 0.000 1.933 217 A HA -0.086 4.236 4.320 0.003 0.000 0.218 217 A C 1.580 179.125 177.584 -0.064 0.000 1.175 217 A CA 1.291 53.102 52.037 -0.377 0.000 0.628 217 A CB -1.268 17.012 19.000 -1.201 0.000 0.814 217 A HN 0.605 nan 8.150 nan 0.000 0.444 218 Q N -0.805 119.015 119.800 0.033 0.000 2.300 218 Q HA 0.401 4.743 4.340 0.003 0.000 0.280 218 Q C 1.334 177.450 176.000 0.193 0.000 1.033 218 Q CA 0.749 56.721 55.803 0.281 0.000 0.903 218 Q CB -0.854 28.025 28.738 0.235 0.000 1.195 218 Q HN 2.161 nan 8.270 nan 0.000 0.386 219 G N 0.448 109.375 108.800 0.212 0.000 2.179 219 G HA2 0.096 4.058 3.960 0.003 0.000 0.260 219 G HA3 0.096 4.058 3.960 0.003 0.000 0.260 219 G C 0.665 175.676 174.900 0.185 0.000 0.977 219 G CA 0.568 45.762 45.100 0.157 0.000 0.641 219 G HN 2.031 nan 8.290 nan 0.000 0.533 220 G N -1.678 107.267 108.800 0.240 0.000 2.660 220 G HA2 0.651 4.613 3.960 0.003 0.000 0.294 220 G HA3 0.651 4.613 3.960 0.003 0.000 0.294 220 G C -0.480 174.598 174.900 0.297 0.000 1.369 220 G CA 0.484 45.769 45.100 0.308 0.000 0.912 220 G HN 0.582 nan 8.290 nan 0.000 0.479 221 T N 0.404 115.138 114.554 0.300 0.000 2.926 221 T HA 0.395 4.747 4.350 0.003 0.000 0.307 221 T C -0.150 174.507 174.700 -0.071 0.000 1.059 221 T CA 0.115 62.301 62.100 0.144 0.000 1.122 221 T CB 0.204 69.150 68.868 0.129 0.000 0.972 221 T HN 0.317 nan 8.240 nan 0.000 0.545 222 L N 4.672 125.916 121.223 0.035 0.000 2.356 222 L HA 0.654 4.996 4.340 0.003 0.000 0.277 222 L C -1.233 175.587 176.870 -0.083 0.000 0.996 222 L CA -0.812 53.980 54.840 -0.079 0.000 0.822 222 L CB 1.696 43.774 42.059 0.032 0.000 1.256 222 L HN 0.382 nan 8.230 nan 0.000 0.413 223 V N 5.814 125.612 119.914 -0.193 0.000 2.495 223 V HA 0.526 4.648 4.120 0.003 0.000 0.298 223 V C -0.207 175.858 176.094 -0.049 0.000 1.031 223 V CA -0.529 61.727 62.300 -0.072 0.000 0.871 223 V CB 1.920 33.711 31.823 -0.054 0.000 0.988 223 V HN 0.584 nan 8.190 nan 0.000 0.432 224 L N 3.170 124.383 121.223 -0.017 0.000 2.381 224 L HA 0.748 5.090 4.340 0.003 0.000 0.268 224 L C -0.224 176.604 176.870 -0.069 0.000 0.997 224 L CA -0.287 54.506 54.840 -0.079 0.000 0.818 224 L CB 2.344 44.417 42.059 0.023 0.000 1.310 224 L HN 0.709 nan 8.230 nan 0.000 0.416 225 S N 0.786 116.421 115.700 -0.109 0.000 2.526 225 S HA 0.479 4.951 4.470 0.003 0.000 0.293 225 S C -0.292 174.262 174.600 -0.076 0.000 1.092 225 S CA -0.333 57.798 58.200 -0.114 0.000 0.980 225 S CB 0.573 63.767 63.200 -0.010 0.000 1.048 225 S HN 0.788 nan 8.310 nan 0.000 0.483 226 H N 0.931 119.971 119.070 -0.050 0.000 2.770 226 H HA -0.076 4.482 4.556 0.003 0.000 0.309 226 H C -2.271 172.970 175.328 -0.146 0.000 1.206 226 H CA 0.957 56.901 56.048 -0.173 0.000 1.147 226 H CB -1.851 27.724 29.762 -0.312 0.000 1.422 226 H HN 0.485 nan 8.280 nan 0.000 0.420 227 P HA -0.148 nan 4.420 nan 0.000 0.223 227 P C 1.672 179.054 177.300 0.138 0.000 1.144 227 P CA 1.540 64.730 63.100 0.151 0.000 0.783 227 P CB 0.216 32.065 31.700 0.249 0.000 0.771 228 E N -0.696 119.556 120.200 0.085 0.000 2.204 228 E HA -0.240 4.112 4.350 0.003 0.000 0.195 228 E C 1.526 178.220 176.600 0.156 0.000 0.990 228 E CA 1.403 57.856 56.400 0.088 0.000 0.821 228 E CB -1.499 28.235 29.700 0.057 0.000 0.750 228 E HN 0.491 nan 8.360 nan 0.000 0.477 229 H N 0.666 119.808 119.070 0.120 0.000 2.421 229 H HA 0.085 4.643 4.556 0.004 0.000 0.298 229 H C 0.973 176.353 175.328 0.086 0.000 1.087 229 H CA -0.169 55.931 56.048 0.088 0.000 1.330 229 H CB 0.113 29.925 29.762 0.082 0.000 1.388 229 H HN 0.026 nan 8.280 nan 0.000 0.526 230 L N 1.348 122.708 121.223 0.228 0.000 2.483 230 L HA -0.054 4.288 4.340 0.003 0.000 0.276 230 L C 1.022 177.977 176.870 0.142 0.000 1.213 230 L CA 0.198 55.142 54.840 0.173 0.000 0.843 230 L CB 0.751 42.915 42.059 0.174 0.000 1.107 230 L HN 0.173 nan 8.230 nan 0.000 0.487 231 T N 1.767 116.392 114.554 0.118 0.000 2.856 231 T HA 0.126 4.478 4.350 0.003 0.000 0.306 231 T C 1.363 176.130 174.700 0.111 0.000 1.062 231 T CA 0.354 62.512 62.100 0.097 0.000 1.083 231 T CB 1.181 70.095 68.868 0.077 0.000 0.984 231 T HN 0.785 nan 8.240 nan 0.000 0.542 232 R N 2.412 122.968 120.500 0.093 0.000 2.096 232 R HA -0.075 4.267 4.340 0.003 0.000 0.235 232 R C 2.033 178.410 176.300 0.129 0.000 1.127 232 R CA 2.373 58.533 56.100 0.099 0.000 0.968 232 R CB -1.335 29.001 30.300 0.061 0.000 0.861 232 R HN 0.916 nan 8.270 nan 0.000 0.440 233 E N 0.974 121.239 120.200 0.110 0.000 2.077 233 E HA -0.234 4.118 4.350 0.003 0.000 0.193 233 E C 2.120 178.843 176.600 0.206 0.000 0.989 233 E CA 1.363 57.845 56.400 0.137 0.000 0.800 233 E CB -0.222 29.529 29.700 0.084 0.000 0.746 233 E HN 0.761 nan 8.360 nan 0.000 0.452 234 Q N 0.826 120.733 119.800 0.179 0.000 2.084 234 Q HA -0.173 4.169 4.340 0.003 0.000 0.202 234 Q C 2.267 178.405 176.000 0.229 0.000 0.978 234 Q CA 1.288 57.219 55.803 0.214 0.000 0.844 234 Q CB -0.192 28.647 28.738 0.168 0.000 0.898 234 Q HN 0.425 nan 8.270 nan 0.000 0.426 235 Q N -0.361 119.564 119.800 0.209 0.000 2.084 235 Q HA -0.202 4.139 4.340 0.003 0.000 0.202 235 Q C 1.792 177.925 176.000 0.221 0.000 0.978 235 Q CA 1.347 57.272 55.803 0.204 0.000 0.844 235 Q CB -0.270 28.587 28.738 0.198 0.000 0.898 235 Q HN 0.363 nan 8.270 nan 0.000 0.426 236 Y N 0.805 121.178 120.300 0.121 0.000 2.224 236 Y HA -0.278 4.274 4.550 0.003 0.000 0.289 236 Y C 2.233 178.219 175.900 0.143 0.000 1.146 236 Y CA 1.883 60.047 58.100 0.107 0.000 1.182 236 Y CB -0.352 38.160 38.460 0.088 0.000 0.983 236 Y HN 0.277 nan 8.280 nan 0.000 0.524 237 H N -0.674 118.443 119.070 0.079 0.000 2.387 237 H HA -0.156 4.402 4.556 0.003 0.000 0.299 237 H C 2.157 177.476 175.328 -0.015 0.000 1.090 237 H CA 1.448 57.502 56.048 0.010 0.000 1.332 237 H CB -0.163 29.644 29.762 0.075 0.000 1.386 237 H HN 0.397 nan 8.280 nan 0.000 0.516 238 L N 0.418 121.590 121.223 -0.085 0.000 2.046 238 L HA -0.181 4.161 4.340 0.003 0.000 0.208 238 L C 2.704 179.488 176.870 -0.143 0.000 1.077 238 L CA 0.938 55.698 54.840 -0.133 0.000 0.747 238 L CB -0.144 41.925 42.059 0.017 0.000 0.896 238 L HN 0.205 nan 8.230 nan 0.000 0.432 239 V N -0.755 119.080 119.914 -0.131 0.000 2.343 239 V HA -0.271 3.851 4.120 0.003 0.000 0.247 239 V C 2.509 178.479 176.094 -0.206 0.000 1.051 239 V CA 1.445 63.643 62.300 -0.170 0.000 1.036 239 V CB -0.757 30.962 31.823 -0.172 0.000 0.654 239 V HN 0.480 nan 8.190 nan 0.000 0.451 240 Q N 0.220 119.872 119.800 -0.247 0.000 1.948 240 Q HA -0.188 4.154 4.340 0.003 0.000 0.205 240 Q C 2.408 178.332 176.000 -0.126 0.000 0.992 240 Q CA 1.743 57.439 55.803 -0.179 0.000 0.849 240 Q CB -0.931 27.734 28.738 -0.121 0.000 0.918 240 Q HN 0.502 nan 8.270 nan 0.000 0.421 241 L N 0.879 122.033 121.223 -0.115 0.000 2.064 241 L HA -0.287 4.055 4.340 0.003 0.000 0.216 241 L C 2.698 179.441 176.870 -0.212 0.000 1.077 241 L CA 1.427 56.185 54.840 -0.135 0.000 0.766 241 L CB -0.412 41.541 42.059 -0.176 0.000 0.890 241 L HN 0.309 nan 8.230 nan 0.000 0.435 242 Q N -0.795 118.866 119.800 -0.232 0.000 2.124 242 Q HA -0.144 4.198 4.340 0.003 0.000 0.202 242 Q C 2.361 178.252 176.000 -0.180 0.000 0.977 242 Q CA 1.493 57.148 55.803 -0.246 0.000 0.850 242 Q CB -0.275 28.328 28.738 -0.225 0.000 0.901 242 Q HN 0.346 nan 8.270 nan 0.000 0.429 243 S N 0.381 115.994 115.700 -0.145 0.000 2.555 243 S HA -0.015 4.457 4.470 0.003 0.000 0.230 243 S C 0.516 175.067 174.600 -0.082 0.000 0.978 243 S CA 0.069 58.205 58.200 -0.108 0.000 0.934 243 S CB 0.034 63.171 63.200 -0.105 0.000 0.766 243 S HN 0.373 nan 8.310 nan 0.000 0.533 244 Q N 0.517 120.267 119.800 -0.083 0.000 2.395 244 Q HA 0.133 4.475 4.340 0.003 0.000 0.271 244 Q C 1.677 177.663 176.000 -0.023 0.000 1.026 244 Q CA 0.535 56.314 55.803 -0.040 0.000 0.900 244 Q CB 0.434 29.153 28.738 -0.032 0.000 1.266 244 Q HN 0.533 nan 8.270 nan 0.000 0.430 245 E N 2.507 122.724 120.200 0.028 0.000 2.077 245 E HA -0.160 4.192 4.350 0.003 0.000 0.193 245 E C -0.209 176.400 176.600 0.015 0.000 0.989 245 E CA 1.693 58.121 56.400 0.046 0.000 0.800 245 E CB -0.263 29.517 29.700 0.133 0.000 0.746 245 E HN 0.632 nan 8.360 nan 0.000 0.452 246 H N -0.268 118.782 119.070 -0.032 0.000 2.551 246 H HA 0.419 4.977 4.556 0.003 0.000 0.321 246 H C -0.315 174.984 175.328 -0.049 0.000 1.028 246 H CA -0.862 55.167 56.048 -0.031 0.000 1.215 246 H CB 1.188 30.942 29.762 -0.014 0.000 1.414 246 H HN 0.153 nan 8.280 nan 0.000 0.480 247 R N 4.299 124.786 120.500 -0.022 0.000 2.489 247 R HA 0.038 4.380 4.340 0.003 0.000 0.287 247 R C -1.689 174.585 176.300 -0.044 0.000 1.053 247 R CA -1.316 54.725 56.100 -0.099 0.000 1.036 247 R CB 0.281 30.476 30.300 -0.175 0.000 0.966 247 R HN 0.558 nan 8.270 nan 0.000 0.432 248 P HA -0.087 nan 4.420 nan 0.000 0.216 248 P C -0.240 177.193 177.300 0.221 0.000 1.153 248 P CA 1.272 64.439 63.100 0.113 0.000 0.848 248 P CB 0.124 31.965 31.700 0.236 0.000 0.787 249 F N -3.820 116.149 119.950 0.032 0.000 2.645 249 F HA 0.627 5.156 4.527 0.003 0.000 0.310 249 F C -0.173 175.645 175.800 0.031 0.000 1.102 249 F CA -2.151 55.873 58.000 0.040 0.000 0.952 249 F CB 0.943 39.965 39.000 0.036 0.000 1.326 249 F HN -0.428 nan 8.300 nan 0.000 0.456 250 R N 1.666 122.273 120.500 0.178 0.000 2.594 250 R HA 0.565 4.907 4.340 0.003 0.000 0.272 250 R C -1.491 174.922 176.300 0.188 0.000 1.074 250 R CA -0.447 55.713 56.100 0.101 0.000 1.105 250 R CB 0.908 31.296 30.300 0.146 0.000 1.008 250 R HN 0.826 nan 8.270 nan 0.000 0.472 251 L N 5.852 127.128 121.223 0.089 0.000 2.333 251 L HA 0.513 4.855 4.340 0.003 0.000 0.280 251 L C -1.369 175.621 176.870 0.200 0.000 1.004 251 L CA -0.493 54.452 54.840 0.174 0.000 0.820 251 L CB 1.521 43.629 42.059 0.081 0.000 1.247 251 L HN 0.583 nan 8.230 nan 0.000 0.416 252 I N 4.289 124.975 120.570 0.194 0.000 2.465 252 I HA 0.560 4.732 4.170 0.003 0.000 0.291 252 I C 0.308 176.503 176.117 0.131 0.000 1.014 252 I CA -0.439 60.956 61.300 0.160 0.000 1.093 252 I CB 1.766 39.795 38.000 0.047 0.000 1.267 252 I HN 0.752 nan 8.210 nan 0.000 0.431 253 G N 6.932 115.767 108.800 0.058 0.000 2.470 253 G HA2 0.718 4.680 3.960 0.003 0.000 0.320 253 G HA3 0.718 4.680 3.960 0.003 0.000 0.320 253 G C -0.781 173.617 174.900 -0.837 0.000 1.245 253 G CA -0.385 44.572 45.100 -0.238 0.000 0.935 253 G HN 0.415 nan 8.290 nan 0.000 0.476 254 I N 1.993 122.111 120.570 -0.753 0.000 2.389 254 I HA 0.614 4.786 4.170 0.003 0.000 0.288 254 I C 0.405 176.059 176.117 -0.771 0.000 0.999 254 I CA -0.596 60.248 61.300 -0.759 0.000 1.129 254 I CB 1.720 39.534 38.000 -0.310 0.000 1.288 254 I HN 0.587 nan 8.210 nan 0.000 0.444 255 G N 3.622 111.977 108.800 -0.742 0.000 2.660 255 G HA2 0.313 4.275 3.960 0.003 0.000 0.294 255 G HA3 0.313 4.275 3.960 0.003 0.000 0.294 255 G C -0.087 174.835 174.900 0.037 0.000 1.369 255 G CA -0.318 44.725 45.100 -0.096 0.000 0.912 255 G HN 0.521 nan 8.290 nan 0.000 0.479 256 D N -0.474 119.969 120.400 0.072 0.000 2.144 256 D HA -0.029 4.613 4.640 0.003 0.000 0.199 256 D C 1.771 178.174 176.300 0.173 0.000 0.984 256 D CA 1.941 55.993 54.000 0.086 0.000 0.834 256 D CB 0.276 41.118 40.800 0.070 0.000 0.955 256 D HN 0.574 nan 8.370 nan 0.000 0.465 257 T N -3.434 111.247 114.554 0.210 0.000 2.910 257 T HA 0.620 4.972 4.350 0.003 0.000 0.287 257 T C 0.223 174.947 174.700 0.041 0.000 1.050 257 T CA -0.492 61.682 62.100 0.124 0.000 1.011 257 T CB 1.668 70.557 68.868 0.035 0.000 1.195 257 T HN 0.022 nan 8.240 nan 0.000 0.540 258 S N 0.544 116.040 115.700 -0.340 0.000 2.580 258 S HA 0.425 4.897 4.470 0.003 0.000 0.266 258 S C 1.104 175.402 174.600 -0.504 0.000 1.354 258 S CA -0.640 57.139 58.200 -0.702 0.000 1.008 258 S CB -0.207 62.607 63.200 -0.642 0.000 0.898 258 S HN 0.772 nan 8.310 nan 0.000 0.555 259 L N 2.490 123.256 121.223 -0.761 0.000 2.083 259 L HA -0.066 4.276 4.340 0.003 0.000 0.209 259 L C 2.778 179.408 176.870 -0.400 0.000 1.083 259 L CA 2.433 56.758 54.840 -0.858 0.000 0.752 259 L CB -1.328 40.230 42.059 -0.834 0.000 0.899 259 L HN 0.763 nan 8.230 nan 0.000 0.433 260 V N -0.987 118.764 119.914 -0.272 0.000 2.343 260 V HA -0.255 3.867 4.120 0.003 0.000 0.247 260 V C 2.473 178.456 176.094 -0.186 0.000 1.051 260 V CA 3.024 65.193 62.300 -0.218 0.000 1.036 260 V CB -1.344 30.373 31.823 -0.176 0.000 0.654 260 V HN 0.455 nan 8.190 nan 0.000 0.451 261 E N -0.049 120.045 120.200 -0.175 0.000 2.077 261 E HA -0.208 4.144 4.350 0.003 0.000 0.193 261 E C 2.192 178.731 176.600 -0.101 0.000 0.989 261 E CA 1.568 57.898 56.400 -0.117 0.000 0.800 261 E CB -0.615 29.028 29.700 -0.095 0.000 0.746 261 E HN 0.708 nan 8.360 nan 0.000 0.452 262 L N 0.437 121.578 121.223 -0.136 0.000 2.046 262 L HA 0.124 4.466 4.340 0.003 0.000 0.208 262 L C 2.782 179.596 176.870 -0.093 0.000 1.077 262 L CA 2.193 56.973 54.840 -0.100 0.000 0.747 262 L CB -0.784 41.182 42.059 -0.154 0.000 0.896 262 L HN 0.358 nan 8.230 nan 0.000 0.432 263 A N -0.708 122.032 122.820 -0.134 0.000 1.902 263 A HA -0.105 4.217 4.320 0.003 0.000 0.217 263 A C 2.430 179.969 177.584 -0.075 0.000 1.181 263 A CA 1.825 53.801 52.037 -0.101 0.000 0.623 263 A CB -1.092 17.821 19.000 -0.145 0.000 0.818 263 A HN 0.535 nan 8.150 nan 0.000 0.443 264 A N -0.544 122.226 122.820 -0.085 0.000 1.898 264 A HA 0.150 4.472 4.320 0.003 0.000 0.216 264 A C 2.588 180.151 177.584 -0.035 0.000 1.181 264 A CA 2.267 54.267 52.037 -0.061 0.000 0.620 264 A CB -1.199 17.762 19.000 -0.066 0.000 0.819 264 A HN 0.829 nan 8.150 nan 0.000 0.442 265 S N -0.176 115.505 115.700 -0.031 0.000 2.356 265 S HA -0.004 4.468 4.470 0.003 0.000 0.223 265 S C 1.021 175.625 174.600 0.006 0.000 1.032 265 S CA 1.432 59.627 58.200 -0.007 0.000 1.005 265 S CB -0.236 62.965 63.200 0.001 0.000 0.867 265 S HN 0.616 nan 8.310 nan 0.000 0.449 269 I N 2.131 122.771 120.570 0.116 0.000 2.494 269 I HA 0.422 4.594 4.170 0.003 0.000 0.289 269 I C 1.481 177.700 176.117 0.170 0.000 1.106 269 I CA -0.223 61.153 61.300 0.127 0.000 1.369 269 I CB 1.276 39.365 38.000 0.149 0.000 1.410 269 I HN 0.733 nan 8.210 nan 0.000 0.523 270 A N 3.827 126.723 122.820 0.126 0.000 2.104 270 A HA -0.264 4.058 4.320 0.003 0.000 0.223 270 A C 2.213 179.967 177.584 0.284 0.000 1.164 270 A CA 2.494 54.631 52.037 0.166 0.000 0.659 270 A CB -0.942 18.101 19.000 0.072 0.000 0.808 270 A HN 0.965 nan 8.150 nan 0.000 0.465 271 E N -0.422 119.903 120.200 0.209 0.000 2.001 271 E HA -0.068 4.284 4.350 0.003 0.000 0.193 271 E C 2.014 178.754 176.600 0.232 0.000 0.994 271 E CA 1.486 58.002 56.400 0.193 0.000 0.815 271 E CB -0.995 28.826 29.700 0.202 0.000 0.770 271 E HN 0.702 nan 8.360 nan 0.000 0.453 272 L N -0.121 121.238 121.223 0.227 0.000 1.970 272 L HA -0.163 4.179 4.340 0.003 0.000 0.212 272 L C 2.667 179.682 176.870 0.243 0.000 1.071 272 L CA 2.952 57.917 54.840 0.208 0.000 0.751 272 L CB -1.036 41.160 42.059 0.229 0.000 0.889 272 L HN 0.633 nan 8.230 nan 0.000 0.432 273 Y N -1.077 119.331 120.300 0.179 0.000 2.181 273 Y HA -0.443 4.108 4.550 0.003 0.000 0.279 273 Y C 2.346 178.358 175.900 0.186 0.000 1.228 273 Y CA 2.287 60.478 58.100 0.152 0.000 1.164 273 Y CB -1.272 37.215 38.460 0.045 0.000 0.959 273 Y HN 0.446 nan 8.280 nan 0.000 0.521 274 Y N 0.310 120.372 120.300 -0.396 0.000 2.151 274 Y HA -0.339 4.214 4.550 0.004 0.000 0.284 274 Y C 2.726 178.378 175.900 -0.413 0.000 1.166 274 Y CA 1.785 59.573 58.100 -0.521 0.000 1.163 274 Y CB -0.993 37.392 38.460 -0.125 0.000 0.974 274 Y HN 0.396 nan 8.280 nan 0.000 0.511 275 C N -0.110 119.060 119.300 -0.217 0.000 2.375 275 C HA -0.253 4.209 4.460 0.003 0.000 0.274 275 C C 1.625 176.259 174.990 -0.592 0.000 1.190 275 C CA 1.525 60.271 59.018 -0.453 0.000 1.775 275 C CB -1.996 25.322 27.740 -0.704 0.000 2.067 275 C HN 0.545 nan 8.230 nan 0.000 0.463 276 F N 0.794 120.619 119.950 -0.209 0.000 2.848 276 F HA 0.596 5.125 4.527 0.003 0.000 0.321 276 F C 0.810 176.424 175.800 -0.310 0.000 1.281 276 F CA -0.422 57.489 58.000 -0.149 0.000 1.209 276 F CB -0.657 38.375 39.000 0.053 0.000 1.152 276 F HN 0.078 nan 8.300 nan 0.000 0.521 280 Q N 1.959 121.933 119.800 0.291 0.000 2.301 280 Q HA 0.567 4.909 4.340 0.003 0.000 0.262 280 Q C 0.486 176.734 176.000 0.413 0.000 1.168 280 Q CA 0.305 56.379 55.803 0.452 0.000 0.908 280 Q CB 0.349 29.336 28.738 0.415 0.000 1.348 280 Q HN 0.806 nan 8.270 nan 0.000 0.441 281 I N 0.831 121.584 120.570 0.306 0.000 2.440 281 I HA 0.670 4.842 4.170 0.003 0.000 0.294 281 I C 0.374 176.439 176.117 -0.086 0.000 0.995 281 I CA -0.842 60.552 61.300 0.157 0.000 1.306 281 I CB 0.964 39.039 38.000 0.125 0.000 1.407 281 I HN 0.748 nan 8.210 nan 0.000 0.501 282 A N 4.698 127.390 122.820 -0.213 0.000 2.269 282 A HA 0.575 4.897 4.320 0.003 0.000 0.302 282 A C 0.094 177.400 177.584 -0.464 0.000 1.266 282 A CA -0.273 51.378 52.037 -0.643 0.000 0.894 282 A CB -0.146 18.592 19.000 -0.436 0.000 1.147 282 A HN 1.155 nan 8.150 nan 0.000 0.537 283 C N 2.311 121.285 119.300 -0.543 0.000 2.534 283 C HA 0.685 5.147 4.460 0.003 0.000 0.385 283 C C 0.270 174.816 174.990 -0.741 0.000 1.264 283 C CA -0.065 58.586 59.018 -0.613 0.000 2.342 283 C CB -0.358 27.184 27.740 -0.329 0.000 2.564 283 C HN 0.760 nan 8.230 nan 0.000 0.603 284 L N 2.591 123.210 121.223 -1.007 0.000 2.424 284 L HA 0.455 4.797 4.340 0.003 0.000 0.258 284 L C -2.477 174.181 176.870 -0.354 0.000 0.995 284 L CA -1.722 52.751 54.840 -0.611 0.000 0.821 284 L CB 1.820 43.521 42.059 -0.596 0.000 1.383 284 L HN 0.334 nan 8.230 nan 0.000 0.410 285 P HA 0.248 nan 4.420 nan 0.000 0.271 285 P C -1.007 176.282 177.300 -0.018 0.000 1.233 285 P CA -0.266 62.785 63.100 -0.082 0.000 0.789 285 P CB 0.642 32.300 31.700 -0.070 0.000 0.951 286 L N 0.000 121.240 121.223 0.028 0.000 2.949 286 L HA 0.000 4.342 4.340 0.003 0.000 0.249 286 L CA 0.000 54.879 54.840 0.064 0.000 0.813 286 L CB 0.000 42.126 42.059 0.112 0.000 0.961 286 L HN 0.000 nan 8.230 nan 0.000 0.502