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 1jtz_1_Y DATA FIRST_RESID 162 DATA SEQUENCE QPFAHLTINA ASIPSGSHKV TLSSWYHDRG WAKISNMTLS NGKLRVNQDG DATA SEQUENCE FYYLYANICF RHHETSGSVP TDYLQLMVYV VKTSIKIPSS HNLMKGGSTK DATA SEQUENCE NWSGNSEFHF YSINVGGFFK LRAGEEISIQ VSNPSLLDPD QDATYFGAFK DATA SEQUENCE VQDID 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 162 Q HA 0.000 nan 4.340 nan 0.000 0.214 162 Q C 0.000 176.020 176.000 0.034 0.000 1.003 162 Q CA 0.000 55.849 55.803 0.078 0.000 1.022 162 Q CB 0.000 28.804 28.738 0.110 0.000 1.108 163 P HA 0.461 nan 4.420 nan 0.000 0.290 163 P C -1.400 176.046 177.300 0.244 0.000 1.276 163 P CA -0.091 63.041 63.100 0.053 0.000 0.808 163 P CB 0.341 32.154 31.700 0.187 0.000 0.966 164 F N 0.103 120.191 119.950 0.229 0.000 2.858 164 F HA 0.862 5.389 4.527 -0.001 0.000 0.319 164 F C -2.081 173.835 175.800 0.194 0.000 1.166 164 F CA -1.856 56.310 58.000 0.276 0.000 0.899 164 F CB 0.488 39.646 39.000 0.264 0.000 1.332 164 F HN 0.507 nan 8.300 nan 0.000 0.461 165 A N 0.929 124.149 122.820 0.666 0.000 2.573 165 A HA 0.590 4.910 4.320 -0.001 0.000 0.299 165 A C -2.549 175.177 177.584 0.236 0.000 1.060 165 A CA -0.407 51.855 52.037 0.375 0.000 0.736 165 A CB 0.709 19.757 19.000 0.081 0.000 1.280 165 A HN 1.529 nan 8.150 nan 0.000 0.401 166 H N 1.701 120.832 119.070 0.101 0.000 3.078 166 H HA 0.682 5.237 4.556 -0.001 0.000 0.319 166 H C -1.554 173.765 175.328 -0.014 0.000 0.995 166 H CA -0.323 55.748 56.048 0.039 0.000 1.417 166 H CB 0.748 30.590 29.762 0.134 0.000 1.598 166 H HN 0.603 nan 8.280 nan 0.000 0.515 167 L N 4.316 125.210 121.223 -0.547 0.000 2.329 167 L HA 0.514 4.853 4.340 -0.001 0.000 0.279 167 L C 0.020 176.878 176.870 -0.019 0.000 1.014 167 L CA -1.004 53.651 54.840 -0.308 0.000 0.814 167 L CB 2.034 43.707 42.059 -0.644 0.000 1.257 167 L HN 0.658 nan 8.230 nan 0.000 0.424 168 T N -0.173 114.600 114.554 0.365 0.000 2.794 168 T HA 0.468 4.817 4.350 -0.001 0.000 0.280 168 T C -0.078 174.990 174.700 0.614 0.000 0.987 168 T CA -0.749 61.678 62.100 0.546 0.000 0.993 168 T CB 1.720 70.857 68.868 0.449 0.000 0.939 168 T HN 0.335 nan 8.240 nan 0.000 0.449 169 I N 2.753 123.619 120.570 0.493 0.000 3.017 169 I HA 0.046 4.215 4.170 -0.001 0.000 0.310 169 I C 0.276 176.226 176.117 -0.279 0.000 1.220 169 I CA 0.334 61.508 61.300 -0.209 0.000 1.450 169 I CB 0.100 37.986 38.000 -0.189 0.000 1.317 169 I HN 0.787 nan 8.210 nan 0.000 0.570 170 N N 6.141 124.505 118.700 -0.559 0.000 2.898 170 N HA 0.383 5.122 4.740 -0.001 0.000 0.245 170 N C 0.606 175.917 175.510 -0.331 0.000 1.185 170 N CA 0.361 53.050 53.050 -0.601 0.000 0.879 170 N CB 1.032 39.063 38.487 -0.759 0.000 1.157 170 N HN 0.761 nan 8.380 nan 0.000 0.503 171 A N 2.667 125.382 122.820 -0.175 0.000 1.927 171 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 171 A C 2.196 179.736 177.584 -0.073 0.000 1.185 171 A CA 2.186 54.165 52.037 -0.096 0.000 0.639 171 A CB -0.799 18.191 19.000 -0.016 0.000 0.820 171 A HN 0.627 nan 8.150 nan 0.000 0.451 172 A N -1.227 121.566 122.820 -0.046 0.000 1.971 172 A HA -0.119 4.200 4.320 -0.001 0.000 0.222 172 A C 1.877 179.436 177.584 -0.041 0.000 1.182 172 A CA 2.027 54.052 52.037 -0.021 0.000 0.649 172 A CB -0.630 18.376 19.000 0.010 0.000 0.818 172 A HN 0.810 nan 8.150 nan 0.000 0.458 173 S N -0.332 115.317 115.700 -0.084 0.000 2.468 173 S HA 0.618 5.087 4.470 -0.001 0.000 0.190 173 S C -0.675 173.861 174.600 -0.106 0.000 1.445 173 S CA -0.559 57.592 58.200 -0.083 0.000 1.084 173 S CB -0.702 62.445 63.200 -0.089 0.000 1.175 173 S HN 0.273 nan 8.310 nan 0.000 0.484 174 I N 3.931 124.455 120.570 -0.076 0.000 2.586 174 I HA 0.332 4.501 4.170 -0.001 0.000 0.288 174 I C -1.962 174.133 176.117 -0.037 0.000 1.147 174 I CA -1.669 59.586 61.300 -0.075 0.000 1.047 174 I CB 2.137 40.084 38.000 -0.090 0.000 1.244 174 I HN 0.392 nan 8.210 nan 0.000 0.429 175 P HA 0.401 nan 4.420 nan 0.000 0.335 175 P C -0.358 176.937 177.300 -0.009 0.000 1.379 175 P CA -0.190 62.904 63.100 -0.010 0.000 0.794 175 P CB 0.368 32.067 31.700 -0.002 0.000 1.849 176 S N -3.633 112.060 115.700 -0.011 0.000 2.843 176 S HA 0.671 5.140 4.470 -0.001 0.000 0.301 176 S C -0.372 174.159 174.600 -0.115 0.000 1.206 176 S CA -0.221 57.957 58.200 -0.037 0.000 0.875 176 S CB 0.821 64.016 63.200 -0.009 0.000 1.248 176 S HN 1.011 nan 8.310 nan 0.000 0.555 177 G N 0.120 108.807 108.800 -0.189 0.000 2.785 177 G HA2 0.031 3.990 3.960 -0.001 0.000 0.686 177 G HA3 0.031 3.990 3.960 -0.001 0.000 0.686 177 G C 0.296 174.783 174.900 -0.687 0.000 1.155 177 G CA -0.110 44.691 45.100 -0.498 0.000 0.760 177 G HN 1.209 nan 8.290 nan 0.000 0.624 178 S N 1.388 116.737 115.700 -0.586 0.000 2.402 178 S HA -0.026 4.443 4.470 -0.001 0.000 0.229 178 S C 1.346 175.760 174.600 -0.311 0.000 1.021 178 S CA 1.285 59.278 58.200 -0.345 0.000 0.974 178 S CB -0.312 62.784 63.200 -0.172 0.000 0.800 178 S HN 0.921 nan 8.310 nan 0.000 0.484 179 H N 2.129 121.168 119.070 -0.051 0.000 3.107 179 H HA 0.065 4.620 4.556 -0.001 0.000 0.342 179 H C 0.361 175.659 175.328 -0.050 0.000 1.076 179 H CA 0.402 56.418 56.048 -0.053 0.000 1.356 179 H CB 0.136 29.869 29.762 -0.050 0.000 1.281 179 H HN 0.165 nan 8.280 nan 0.000 0.604 180 K N 2.139 122.554 120.400 0.024 0.000 2.378 180 K HA 0.251 4.570 4.320 -0.001 0.000 0.288 180 K C -0.113 176.471 176.600 -0.026 0.000 1.057 180 K CA -0.367 55.896 56.287 -0.039 0.000 0.971 180 K CB 0.115 32.516 32.500 -0.165 0.000 0.975 180 K HN 0.500 nan 8.250 nan 0.000 0.475 181 V N 0.662 120.571 119.914 -0.008 0.000 3.166 181 V HA 0.575 4.694 4.120 -0.001 0.000 0.317 181 V C -0.269 175.824 176.094 -0.002 0.000 1.136 181 V CA -0.789 61.511 62.300 0.000 0.000 1.035 181 V CB 1.762 33.593 31.823 0.013 0.000 1.110 181 V HN 0.644 nan 8.190 nan 0.000 0.450 182 T N 2.262 116.814 114.554 -0.002 0.000 2.859 182 T HA 0.645 4.994 4.350 -0.001 0.000 0.281 182 T C -0.413 174.299 174.700 0.019 0.000 1.005 182 T CA -0.335 61.771 62.100 0.010 0.000 1.025 182 T CB 1.053 69.921 68.868 -0.000 0.000 0.977 182 T HN 0.627 nan 8.240 nan 0.000 0.458 183 L N 3.062 124.322 121.223 0.062 0.000 2.264 183 L HA 0.390 4.729 4.340 -0.001 0.000 0.289 183 L C 0.923 177.859 176.870 0.110 0.000 1.044 183 L CA -0.454 54.391 54.840 0.008 0.000 0.807 183 L CB 1.272 43.331 42.059 -0.001 0.000 1.192 183 L HN 0.785 nan 8.230 nan 0.000 0.425 184 S N -0.874 114.813 115.700 -0.022 0.000 2.663 184 S HA 0.213 4.682 4.470 -0.001 0.000 0.243 184 S C 0.230 174.815 174.600 -0.026 0.000 1.009 184 S CA -0.528 57.710 58.200 0.064 0.000 0.988 184 S CB 0.364 63.585 63.200 0.035 0.000 0.896 184 S HN 0.435 nan 8.310 nan 0.000 0.502 185 S N 1.956 117.464 115.700 -0.320 0.000 2.622 185 S HA 0.575 5.044 4.470 -0.001 0.000 0.283 185 S C -1.365 172.877 174.600 -0.598 0.000 1.197 185 S CA -0.707 57.279 58.200 -0.356 0.000 1.146 185 S CB 0.037 63.032 63.200 -0.341 0.000 1.007 185 S HN 0.598 nan 8.310 nan 0.000 0.478 186 W N 1.107 122.352 121.300 -0.092 0.000 2.962 186 W HA 0.623 5.282 4.660 -0.002 0.000 0.341 186 W C -0.835 175.656 176.519 -0.047 0.000 1.155 186 W CA -0.936 56.354 57.345 -0.091 0.000 1.165 186 W CB 0.733 30.222 29.460 0.049 0.000 1.435 186 W HN 0.390 nan 8.180 nan 0.000 0.546 187 Y N 1.256 121.790 120.300 0.390 0.000 2.458 187 Y HA 0.271 4.820 4.550 -0.002 0.000 0.322 187 Y C 1.352 177.477 175.900 0.376 0.000 1.259 187 Y CA -0.623 57.671 58.100 0.322 0.000 1.302 187 Y CB 0.901 39.470 38.460 0.181 0.000 1.314 187 Y HN 0.520 nan 8.280 nan 0.000 0.509 188 H N -1.335 117.906 119.070 0.286 0.000 3.474 188 H HA 0.196 4.751 4.556 -0.002 0.000 0.259 188 H C -0.769 174.646 175.328 0.144 0.000 1.164 188 H CA 0.332 56.487 56.048 0.179 0.000 1.078 188 H CB -0.024 29.816 29.762 0.129 0.000 1.957 188 H HN 0.781 nan 8.280 nan 0.000 0.765 189 D N 0.729 121.056 120.400 -0.123 0.000 2.186 189 D HA 0.078 4.717 4.640 -0.001 0.000 0.316 189 D C 0.349 176.579 176.300 -0.117 0.000 1.071 189 D CA -0.314 53.591 54.000 -0.159 0.000 0.869 189 D CB 0.629 41.245 40.800 -0.307 0.000 1.623 189 D HN 0.035 nan 8.370 nan 0.000 0.531 190 R N 1.616 122.018 120.500 -0.163 0.000 2.216 190 R HA 0.498 4.837 4.340 -0.001 0.000 0.332 190 R C 1.012 177.170 176.300 -0.238 0.000 1.056 190 R CA 0.468 56.409 56.100 -0.264 0.000 0.901 190 R CB 1.341 31.327 30.300 -0.523 0.000 1.039 190 R HN 0.261 nan 8.270 nan 0.000 0.456 191 G N 2.787 111.413 108.800 -0.290 0.000 2.536 191 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.280 191 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.280 191 G C 0.443 175.223 174.900 -0.201 0.000 1.152 191 G CA 0.245 45.028 45.100 -0.529 0.000 0.970 191 G HN 0.849 nan 8.290 nan 0.000 0.549 192 W N 1.805 123.148 121.300 0.072 0.000 2.699 192 W HA 0.500 5.159 4.660 -0.001 0.000 0.249 192 W C 1.978 178.619 176.519 0.202 0.000 1.280 192 W CA -0.191 57.211 57.345 0.095 0.000 1.345 192 W CB -0.110 29.403 29.460 0.088 0.000 1.128 192 W HN 0.787 nan 8.180 nan 0.000 0.642 193 A N 2.754 125.775 122.820 0.335 0.000 2.548 193 A HA 0.290 4.610 4.320 -0.001 0.000 0.247 193 A C 0.363 178.105 177.584 0.264 0.000 1.067 193 A CA 0.394 52.609 52.037 0.297 0.000 0.757 193 A CB -0.225 18.931 19.000 0.261 0.000 0.996 193 A HN 0.384 nan 8.150 nan 0.000 0.504 194 K N 1.433 122.013 120.400 0.301 0.000 2.579 194 K HA 0.828 5.147 4.320 -0.001 0.000 0.284 194 K C -1.362 175.446 176.600 0.347 0.000 0.990 194 K CA -0.778 55.699 56.287 0.317 0.000 0.880 194 K CB 1.682 34.399 32.500 0.360 0.000 1.488 194 K HN 0.690 nan 8.250 nan 0.000 0.425 195 I N 0.299 121.051 120.570 0.304 0.000 2.753 195 I HA 0.325 4.494 4.170 -0.001 0.000 0.291 195 I C -2.088 173.952 176.117 -0.128 0.000 1.425 195 I CA -0.098 61.285 61.300 0.137 0.000 1.039 195 I CB 2.333 40.408 38.000 0.126 0.000 1.349 195 I HN 0.797 nan 8.210 nan 0.000 0.430 196 S N 5.791 121.200 115.700 -0.486 0.000 2.736 196 S HA 0.557 5.026 4.470 -0.001 0.000 0.285 196 S C -0.140 174.241 174.600 -0.366 0.000 1.163 196 S CA 0.467 58.305 58.200 -0.604 0.000 1.025 196 S CB 1.023 63.438 63.200 -1.308 0.000 1.030 196 S HN 1.109 nan 8.310 nan 0.000 0.486 197 N N 3.896 122.490 118.700 -0.176 0.000 2.453 197 N HA -0.232 4.507 4.740 -0.001 0.000 0.219 197 N C -0.190 175.293 175.510 -0.045 0.000 0.246 197 N CA 1.908 54.910 53.050 -0.079 0.000 4.177 197 N CB -1.866 36.594 38.487 -0.044 0.000 0.855 197 N HN 0.687 nan 8.380 nan 0.000 0.225 198 M N 0.804 120.383 119.600 -0.035 0.000 2.206 198 M HA 0.171 4.650 4.480 -0.001 0.000 0.288 198 M C 0.482 176.757 176.300 -0.042 0.000 1.126 198 M CA 1.199 56.480 55.300 -0.032 0.000 1.152 198 M CB 0.148 32.733 32.600 -0.024 0.000 1.383 198 M HN 0.584 nan 8.290 nan 0.000 0.437 199 T N -0.390 114.135 114.554 -0.048 0.000 2.900 199 T HA 0.617 4.966 4.350 -0.001 0.000 0.295 199 T C -1.064 173.594 174.700 -0.070 0.000 1.044 199 T CA -1.091 60.976 62.100 -0.054 0.000 0.995 199 T CB 1.565 70.408 68.868 -0.041 0.000 1.072 199 T HN 0.521 nan 8.240 nan 0.000 0.473 200 L N 2.703 123.860 121.223 -0.111 0.000 2.272 200 L HA 0.646 4.985 4.340 -0.001 0.000 0.284 200 L C 0.052 176.878 176.870 -0.073 0.000 1.045 200 L CA -0.036 54.737 54.840 -0.111 0.000 0.842 200 L CB 0.851 42.781 42.059 -0.214 0.000 1.224 200 L HN 0.859 nan 8.230 nan 0.000 0.430 201 S N 5.523 121.210 115.700 -0.021 0.000 2.505 201 S HA 0.405 4.874 4.470 -0.001 0.000 0.280 201 S C -0.157 174.462 174.600 0.031 0.000 1.197 201 S CA -0.525 57.673 58.200 -0.004 0.000 1.138 201 S CB -0.559 62.636 63.200 -0.010 0.000 1.010 201 S HN 0.756 nan 8.310 nan 0.000 0.480 202 N N 3.253 121.983 118.700 0.049 0.000 2.727 202 N HA -0.187 4.552 4.740 -0.001 0.000 0.251 202 N C 0.800 176.394 175.510 0.140 0.000 1.040 202 N CA 1.061 54.156 53.050 0.075 0.000 0.712 202 N CB -1.644 36.867 38.487 0.040 0.000 0.912 202 N HN 1.263 nan 8.380 nan 0.000 0.545 203 G N -1.084 107.873 108.800 0.262 0.000 2.148 203 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.254 203 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.254 203 G C -0.082 174.947 174.900 0.216 0.000 0.981 203 G CA 0.645 46.009 45.100 0.440 0.000 0.670 203 G HN 0.368 nan 8.290 nan 0.000 0.528 204 K N 0.212 120.681 120.400 0.114 0.000 2.414 204 K HA 0.419 4.738 4.320 -0.001 0.000 0.251 204 K C -0.133 176.482 176.600 0.024 0.000 1.037 204 K CA -0.952 55.361 56.287 0.043 0.000 0.980 204 K CB 1.315 33.822 32.500 0.012 0.000 1.280 204 K HN 0.224 nan 8.250 nan 0.000 0.451 205 L N 3.597 124.844 121.223 0.039 0.000 2.485 205 L HA 0.142 4.481 4.340 -0.001 0.000 0.279 205 L C 0.302 177.142 176.870 -0.050 0.000 1.124 205 L CA 0.314 55.151 54.840 -0.005 0.000 0.888 205 L CB 0.044 42.115 42.059 0.021 0.000 1.217 205 L HN 0.385 nan 8.230 nan 0.000 0.464 206 R N 3.743 124.208 120.500 -0.058 0.000 2.297 206 R HA 0.555 4.894 4.340 -0.001 0.000 0.308 206 R C -1.042 175.201 176.300 -0.095 0.000 1.029 206 R CA -0.704 55.352 56.100 -0.073 0.000 0.929 206 R CB 0.980 31.248 30.300 -0.053 0.000 1.046 206 R HN 0.521 nan 8.270 nan 0.000 0.461 207 V N 4.439 124.274 119.914 -0.132 0.000 2.649 207 V HA 0.137 4.256 4.120 -0.001 0.000 0.292 207 V C 0.406 176.452 176.094 -0.080 0.000 1.055 207 V CA -0.304 61.901 62.300 -0.160 0.000 1.023 207 V CB 1.515 33.174 31.823 -0.274 0.000 0.992 207 V HN 0.886 nan 8.190 nan 0.000 0.480 208 N N 3.075 121.755 118.700 -0.034 0.000 2.299 208 N HA 0.190 4.929 4.740 -0.001 0.000 0.246 208 N C -0.364 175.160 175.510 0.023 0.000 1.254 208 N CA -0.002 53.043 53.050 -0.008 0.000 0.879 208 N CB 1.361 39.844 38.487 -0.007 0.000 1.214 208 N HN 0.840 nan 8.380 nan 0.000 0.510 209 Q N 0.525 120.356 119.800 0.052 0.000 2.468 209 Q HA 0.175 4.514 4.340 -0.001 0.000 0.263 209 Q C -2.191 173.881 176.000 0.121 0.000 0.979 209 Q CA -0.533 55.321 55.803 0.085 0.000 0.932 209 Q CB 1.464 30.270 28.738 0.113 0.000 1.462 209 Q HN -0.099 nan 8.270 nan 0.000 0.403 210 D N 1.231 121.664 120.400 0.054 0.000 2.304 210 D HA 0.709 5.348 4.640 -0.001 0.000 0.250 210 D C -0.002 176.302 176.300 0.007 0.000 1.107 210 D CA 1.231 55.241 54.000 0.017 0.000 0.885 210 D CB 1.578 42.352 40.800 -0.043 0.000 1.192 210 D HN 0.763 nan 8.370 nan 0.000 0.436 211 G N 0.498 109.277 108.800 -0.034 0.000 2.320 211 G HA2 0.223 4.182 3.960 -0.001 0.000 0.297 211 G HA3 0.223 4.182 3.960 -0.001 0.000 0.297 211 G C -1.679 173.105 174.900 -0.193 0.000 1.344 211 G CA -1.031 43.966 45.100 -0.171 0.000 0.851 211 G HN 0.208 nan 8.290 nan 0.000 0.567 212 F N 1.075 120.999 119.950 -0.042 0.000 2.404 212 F HA 0.634 5.160 4.527 -0.001 0.000 0.358 212 F C -0.043 175.625 175.800 -0.220 0.000 1.120 212 F CA -0.382 57.475 58.000 -0.238 0.000 1.144 212 F CB 0.815 39.515 39.000 -0.500 0.000 1.133 212 F HN 0.288 nan 8.300 nan 0.000 0.495 213 Y N 1.858 122.090 120.300 -0.114 0.000 2.496 213 Y HA 0.374 4.923 4.550 -0.002 0.000 0.331 213 Y C -0.645 175.210 175.900 -0.076 0.000 1.140 213 Y CA -1.356 56.696 58.100 -0.080 0.000 1.166 213 Y CB 1.041 39.471 38.460 -0.051 0.000 1.249 213 Y HN 0.426 nan 8.280 nan 0.000 0.479 214 Y N 2.751 122.943 120.300 -0.181 0.000 2.331 214 Y HA 0.560 5.109 4.550 -0.001 0.000 0.338 214 Y C -1.305 174.581 175.900 -0.023 0.000 0.976 214 Y CA -1.178 56.851 58.100 -0.118 0.000 1.137 214 Y CB 0.472 38.696 38.460 -0.394 0.000 1.172 214 Y HN 0.463 nan 8.280 nan 0.000 0.478 215 L N 8.314 129.392 121.223 -0.241 0.000 2.282 215 L HA 0.424 4.763 4.340 -0.001 0.000 0.288 215 L C -1.134 175.654 176.870 -0.138 0.000 1.033 215 L CA -0.999 53.758 54.840 -0.138 0.000 0.807 215 L CB 0.715 42.761 42.059 -0.023 0.000 1.209 215 L HN 0.652 nan 8.230 nan 0.000 0.423 216 Y N 2.010 122.339 120.300 0.049 0.000 2.581 216 Y HA 0.935 5.485 4.550 -0.001 0.000 0.345 216 Y C -0.906 175.138 175.900 0.240 0.000 1.036 216 Y CA -1.452 56.727 58.100 0.132 0.000 1.042 216 Y CB 1.760 40.387 38.460 0.279 0.000 1.289 216 Y HN 0.573 nan 8.280 nan 0.000 0.471 217 A N 2.231 125.322 122.820 0.452 0.000 2.589 217 A HA 0.674 4.993 4.320 -0.001 0.000 0.296 217 A C -2.119 175.528 177.584 0.105 0.000 1.062 217 A CA -0.777 51.448 52.037 0.313 0.000 0.686 217 A CB 1.818 20.896 19.000 0.131 0.000 1.282 217 A HN 0.890 nan 8.150 nan 0.000 0.404 218 N N 0.865 119.456 118.700 -0.182 0.000 2.480 218 N HA 0.591 5.330 4.740 -0.001 0.000 0.289 218 N C -1.518 173.792 175.510 -0.332 0.000 1.073 218 N CA -0.380 52.432 53.050 -0.396 0.000 0.885 218 N CB 0.997 38.946 38.487 -0.896 0.000 1.421 218 N HN 0.459 nan 8.380 nan 0.000 0.503 219 I N 3.060 123.489 120.570 -0.235 0.000 2.382 219 I HA 0.353 4.522 4.170 -0.001 0.000 0.285 219 I C -0.143 175.674 176.117 -0.500 0.000 1.007 219 I CA -0.705 60.401 61.300 -0.324 0.000 1.142 219 I CB 0.502 38.314 38.000 -0.312 0.000 1.289 219 I HN 0.467 nan 8.210 nan 0.000 0.453 220 C N 6.362 125.396 119.300 -0.443 0.000 2.405 220 C HA 0.643 5.102 4.460 -0.001 0.000 0.365 220 C C -0.059 174.551 174.990 -0.634 0.000 1.233 220 C CA -0.197 58.559 59.018 -0.437 0.000 2.230 220 C CB 0.331 28.065 27.740 -0.011 0.000 2.443 220 C HN 0.515 nan 8.230 nan 0.000 0.556 221 F N 2.171 121.944 119.950 -0.294 0.000 2.547 221 F HA 0.656 5.182 4.527 -0.002 0.000 0.316 221 F C 0.301 176.099 175.800 -0.003 0.000 1.121 221 F CA -0.660 57.331 58.000 -0.015 0.000 0.911 221 F CB 1.282 40.367 39.000 0.142 0.000 1.179 221 F HN 0.588 nan 8.300 nan 0.000 0.443 222 R N 1.185 121.911 120.500 0.378 0.000 2.771 222 R HA 0.861 5.200 4.340 -0.001 0.000 0.274 222 R C -2.030 174.449 176.300 0.298 0.000 0.987 222 R CA -1.018 55.206 56.100 0.207 0.000 0.908 222 R CB 2.640 33.189 30.300 0.415 0.000 1.213 222 R HN 0.735 nan 8.270 nan 0.000 0.468 223 H N 0.027 118.999 119.070 -0.163 0.000 3.068 223 H HA 0.412 4.968 4.556 -0.002 0.000 0.342 223 H C -1.945 173.367 175.328 -0.027 0.000 1.284 223 H CA -0.595 55.483 56.048 0.051 0.000 1.181 223 H CB 1.898 31.829 29.762 0.283 0.000 1.898 223 H HN 0.694 nan 8.280 nan 0.000 0.540 224 H N 2.382 120.974 119.070 -0.797 0.000 2.856 224 H HA 0.148 4.703 4.556 -0.002 0.000 0.355 224 H C 0.384 175.351 175.328 -0.602 0.000 1.079 224 H CA -0.070 55.698 56.048 -0.466 0.000 1.240 224 H CB 1.996 31.696 29.762 -0.102 0.000 1.701 224 H HN 0.995 nan 8.280 nan 0.000 0.527 225 E N 2.220 122.355 120.200 -0.109 0.000 2.339 225 E HA -0.179 4.170 4.350 -0.001 0.000 0.201 225 E C 0.531 177.211 176.600 0.133 0.000 1.015 225 E CA 1.694 58.148 56.400 0.091 0.000 0.841 225 E CB 0.380 30.148 29.700 0.113 0.000 0.754 225 E HN 0.709 nan 8.360 nan 0.000 0.508 226 T N 0.036 114.698 114.554 0.181 0.000 2.680 226 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 226 T C 1.424 176.165 174.700 0.068 0.000 1.033 226 T CA 1.605 63.741 62.100 0.060 0.000 1.152 226 T CB -0.221 68.598 68.868 -0.083 0.000 0.859 226 T HN 0.077 nan 8.240 nan 0.000 0.452 227 S N 0.955 116.712 115.700 0.094 0.000 2.699 227 S HA 0.507 4.976 4.470 -0.001 0.000 0.251 227 S C 1.353 176.083 174.600 0.216 0.000 1.179 227 S CA -0.140 58.159 58.200 0.165 0.000 1.200 227 S CB -0.456 62.893 63.200 0.248 0.000 0.848 227 S HN 0.857 nan 8.310 nan 0.000 0.472 228 G N 1.898 110.798 108.800 0.168 0.000 2.531 228 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.274 228 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.274 228 G C 0.002 175.037 174.900 0.225 0.000 1.159 228 G CA 0.062 45.258 45.100 0.160 0.000 0.969 228 G HN 0.770 nan 8.290 nan 0.000 0.554 229 S N -1.181 114.628 115.700 0.181 0.000 2.634 229 S HA 0.695 5.164 4.470 -0.001 0.000 0.296 229 S C 0.447 175.088 174.600 0.069 0.000 1.104 229 S CA 0.372 58.675 58.200 0.172 0.000 0.920 229 S CB 1.278 64.545 63.200 0.112 0.000 1.111 229 S HN 2.087 nan 8.310 nan 0.000 0.493 230 V N 2.352 122.265 119.914 -0.002 0.000 2.928 230 V HA 0.235 4.354 4.120 -0.001 0.000 0.307 230 V C -1.038 175.007 176.094 -0.082 0.000 1.105 230 V CA -0.451 61.772 62.300 -0.128 0.000 1.223 230 V CB -0.595 31.133 31.823 -0.158 0.000 0.930 230 V HN 0.896 nan 8.190 nan 0.000 0.499 231 P HA -0.125 nan 4.420 nan 0.000 0.214 231 P C 0.719 177.986 177.300 -0.055 0.000 1.163 231 P CA 1.889 64.948 63.100 -0.069 0.000 0.889 231 P CB 0.073 31.719 31.700 -0.090 0.000 0.790 232 T N -1.168 113.339 114.554 -0.078 0.000 2.864 232 T HA 0.272 4.621 4.350 -0.001 0.000 0.299 232 T C 0.435 175.104 174.700 -0.053 0.000 1.011 232 T CA -0.462 61.607 62.100 -0.053 0.000 0.975 232 T CB 0.489 69.326 68.868 -0.052 0.000 0.962 232 T HN -0.179 nan 8.240 nan 0.000 0.448 233 D N 3.145 123.536 120.400 -0.014 0.000 3.348 233 D HA -0.257 4.382 4.640 -0.001 0.000 0.303 233 D C -0.183 176.122 176.300 0.009 0.000 1.138 233 D CA 2.233 56.243 54.000 0.016 0.000 1.017 233 D CB -0.180 40.650 40.800 0.049 0.000 1.037 233 D HN 0.631 nan 8.370 nan 0.000 0.525 234 Y N 0.666 120.884 120.300 -0.137 0.000 2.477 234 Y HA 0.333 4.882 4.550 -0.002 0.000 0.349 234 Y C -0.033 175.725 175.900 -0.237 0.000 0.977 234 Y CA -0.760 57.228 58.100 -0.187 0.000 1.214 234 Y CB 0.245 38.619 38.460 -0.144 0.000 1.124 234 Y HN 0.012 nan 8.280 nan 0.000 0.521 235 L N 2.183 123.162 121.223 -0.407 0.000 2.358 235 L HA 0.700 5.039 4.340 -0.001 0.000 0.268 235 L C -0.999 175.575 176.870 -0.493 0.000 1.032 235 L CA -1.237 53.352 54.840 -0.418 0.000 0.805 235 L CB 1.572 43.326 42.059 -0.508 0.000 1.253 235 L HN 0.396 nan 8.230 nan 0.000 0.452 236 Q N 2.477 122.043 119.800 -0.390 0.000 2.347 236 Q HA 0.572 4.912 4.340 -0.001 0.000 0.262 236 Q C -1.300 174.435 176.000 -0.442 0.000 0.980 236 Q CA -0.299 55.290 55.803 -0.358 0.000 0.867 236 Q CB 2.269 30.893 28.738 -0.190 0.000 1.242 236 Q HN 0.536 nan 8.270 nan 0.000 0.453 237 L N 3.866 124.757 121.223 -0.554 0.000 2.262 237 L HA 0.541 4.880 4.340 -0.001 0.000 0.288 237 L C -0.502 176.214 176.870 -0.257 0.000 1.035 237 L CA -0.293 54.145 54.840 -0.669 0.000 0.820 237 L CB 0.312 41.819 42.059 -0.920 0.000 1.204 237 L HN 0.488 nan 8.230 nan 0.000 0.424 238 M N 3.876 123.411 119.600 -0.109 0.000 2.572 238 M HA 0.552 5.032 4.480 -0.001 0.000 0.299 238 M C -0.915 175.442 176.300 0.095 0.000 1.205 238 M CA -0.715 54.567 55.300 -0.029 0.000 0.876 238 M CB 2.831 35.407 32.600 -0.041 0.000 1.728 238 M HN 0.280 nan 8.290 nan 0.000 0.458 239 V N 2.645 122.492 119.914 -0.111 0.000 2.789 239 V HA 0.719 4.838 4.120 -0.001 0.000 0.311 239 V C -2.166 173.769 176.094 -0.266 0.000 1.073 239 V CA -0.317 61.984 62.300 0.001 0.000 0.921 239 V CB 2.415 34.257 31.823 0.032 0.000 1.009 239 V HN 0.768 nan 8.190 nan 0.000 0.426 240 Y N 3.969 124.265 120.300 -0.005 0.000 2.386 240 Y HA 0.601 5.151 4.550 -0.001 0.000 0.334 240 Y C -0.148 175.699 175.900 -0.088 0.000 1.002 240 Y CA -0.961 57.118 58.100 -0.035 0.000 1.068 240 Y CB 2.184 40.625 38.460 -0.033 0.000 1.203 240 Y HN 0.386 nan 8.280 nan 0.000 0.443 241 V N 5.227 125.145 119.914 0.007 0.000 2.364 241 V HA 0.555 4.674 4.120 -0.001 0.000 0.272 241 V C -0.199 175.831 176.094 -0.105 0.000 1.036 241 V CA -0.705 61.530 62.300 -0.108 0.000 0.880 241 V CB 0.945 32.679 31.823 -0.148 0.000 0.991 241 V HN 0.602 nan 8.190 nan 0.000 0.460 242 V N 2.569 122.412 119.914 -0.119 0.000 2.769 242 V HA 0.727 4.846 4.120 -0.001 0.000 0.312 242 V C -0.547 175.471 176.094 -0.127 0.000 1.061 242 V CA -1.030 61.210 62.300 -0.100 0.000 0.931 242 V CB 1.935 33.718 31.823 -0.068 0.000 1.010 242 V HN 0.799 nan 8.190 nan 0.000 0.433 243 K N 2.772 123.112 120.400 -0.099 0.000 2.450 243 K HA 0.569 4.888 4.320 -0.001 0.000 0.257 243 K C -0.417 176.160 176.600 -0.038 0.000 0.953 243 K CA -0.164 56.068 56.287 -0.092 0.000 0.844 243 K CB 1.559 33.988 32.500 -0.119 0.000 1.103 243 K HN 1.069 nan 8.250 nan 0.000 0.429 244 T N 0.439 114.959 114.554 -0.057 0.000 2.743 244 T HA 0.249 4.598 4.350 -0.001 0.000 0.292 244 T C 0.041 174.722 174.700 -0.032 0.000 0.972 244 T CA -0.680 61.390 62.100 -0.050 0.000 0.967 244 T CB 1.435 70.263 68.868 -0.067 0.000 0.926 244 T HN 0.334 nan 8.240 nan 0.000 0.459 245 S N 2.084 117.783 115.700 -0.001 0.000 2.654 245 S HA 0.477 4.946 4.470 -0.001 0.000 0.283 245 S C 0.982 175.576 174.600 -0.010 0.000 1.180 245 S CA -0.938 57.262 58.200 -0.001 0.000 1.021 245 S CB 0.877 64.094 63.200 0.030 0.000 1.018 245 S HN 0.717 nan 8.310 nan 0.000 0.532 246 I N 3.233 123.794 120.570 -0.016 0.000 2.400 246 I HA 0.212 4.381 4.170 -0.001 0.000 0.248 246 I C 1.762 177.874 176.117 -0.009 0.000 1.109 246 I CA 1.431 62.721 61.300 -0.016 0.000 1.425 246 I CB -0.284 37.704 38.000 -0.020 0.000 1.094 246 I HN 0.690 nan 8.210 nan 0.000 0.425 247 K N 0.649 121.046 120.400 -0.005 0.000 2.664 247 K HA 0.079 4.398 4.320 -0.001 0.000 0.193 247 K C -0.202 176.404 176.600 0.009 0.000 1.028 247 K CA 0.486 56.773 56.287 -0.000 0.000 1.005 247 K CB -0.295 32.203 32.500 -0.002 0.000 0.815 247 K HN 0.387 nan 8.250 nan 0.000 0.496 248 I N 0.186 120.763 120.570 0.012 0.000 2.546 248 I HA -0.079 4.090 4.170 -0.001 0.000 0.229 248 I C -2.488 173.634 176.117 0.008 0.000 1.390 248 I CA -0.715 60.595 61.300 0.016 0.000 1.539 248 I CB 0.907 38.929 38.000 0.036 0.000 1.977 248 I HN -0.080 nan 8.210 nan 0.000 0.345 249 P HA -0.086 nan 4.420 nan 0.000 0.198 249 P C -0.021 177.219 177.300 -0.100 0.000 1.238 249 P CA 0.729 63.798 63.100 -0.052 0.000 0.841 249 P CB -0.419 31.255 31.700 -0.043 0.000 1.579 250 S N 0.087 115.692 115.700 -0.158 0.000 2.437 250 S HA 0.283 4.752 4.470 -0.001 0.000 0.305 250 S C 0.107 174.378 174.600 -0.549 0.000 1.109 250 S CA -0.516 57.488 58.200 -0.326 0.000 1.099 250 S CB 0.662 63.654 63.200 -0.347 0.000 1.004 250 S HN 0.130 nan 8.310 nan 0.000 0.475 251 S N 4.780 120.252 115.700 -0.381 0.000 2.466 251 S HA 0.180 4.649 4.470 -0.001 0.000 0.286 251 S C -0.591 173.789 174.600 -0.368 0.000 1.221 251 S CA -0.257 57.762 58.200 -0.302 0.000 1.091 251 S CB -0.342 62.750 63.200 -0.180 0.000 0.956 251 S HN 0.755 nan 8.310 nan 0.000 0.501 252 H N 4.211 123.244 119.070 -0.060 0.000 2.457 252 H HA 0.345 4.900 4.556 -0.002 0.000 0.335 252 H C -0.382 174.908 175.328 -0.063 0.000 1.115 252 H CA -0.740 55.275 56.048 -0.055 0.000 1.219 252 H CB 1.016 30.743 29.762 -0.059 0.000 1.471 252 H HN 0.546 nan 8.280 nan 0.000 0.491 253 N N 2.407 121.164 118.700 0.094 0.000 2.419 253 N HA 0.134 4.873 4.740 -0.001 0.000 0.264 253 N C 1.064 176.575 175.510 0.002 0.000 1.031 253 N CA -0.271 52.810 53.050 0.052 0.000 0.951 253 N CB 1.155 39.701 38.487 0.100 0.000 1.101 253 N HN 0.478 nan 8.380 nan 0.000 0.488 254 L N 1.136 122.303 121.223 -0.093 0.000 2.253 254 L HA 0.331 4.670 4.340 -0.001 0.000 0.205 254 L C 0.355 177.189 176.870 -0.061 0.000 1.078 254 L CA 0.875 55.579 54.840 -0.226 0.000 0.805 254 L CB 0.039 41.724 42.059 -0.624 0.000 0.963 254 L HN 0.390 nan 8.230 nan 0.000 0.459 255 M N -0.804 118.777 119.600 -0.033 0.000 2.520 255 M HA 0.375 4.854 4.480 -0.001 0.000 0.280 255 M C -1.198 175.095 176.300 -0.012 0.000 1.232 255 M CA -0.440 54.880 55.300 0.033 0.000 0.892 255 M CB 3.370 36.009 32.600 0.064 0.000 1.728 255 M HN -0.221 nan 8.290 nan 0.000 0.475 256 K N 0.815 121.194 120.400 -0.036 0.000 2.525 256 K HA 0.830 5.149 4.320 -0.001 0.000 0.254 256 K C -1.569 174.955 176.600 -0.127 0.000 0.934 256 K CA -0.441 55.749 56.287 -0.160 0.000 0.802 256 K CB 2.584 34.983 32.500 -0.168 0.000 1.295 256 K HN 0.918 nan 8.250 nan 0.000 0.433 257 G N 0.957 109.653 108.800 -0.173 0.000 2.704 257 G HA2 0.787 4.746 3.960 -0.001 0.000 0.293 257 G HA3 0.787 4.746 3.960 -0.001 0.000 0.293 257 G C -0.821 174.048 174.900 -0.052 0.000 1.421 257 G CA -0.279 44.780 45.100 -0.069 0.000 0.870 257 G HN 0.932 nan 8.290 nan 0.000 0.492 258 G N -0.905 107.920 108.800 0.043 0.000 2.351 258 G HA2 0.738 4.697 3.960 -0.001 0.000 0.279 258 G HA3 0.738 4.697 3.960 -0.001 0.000 0.279 258 G C -0.485 174.446 174.900 0.052 0.000 1.297 258 G CA 0.855 46.026 45.100 0.119 0.000 0.886 258 G HN 2.418 nan 8.290 nan 0.000 0.493 259 S N -2.090 113.521 115.700 -0.149 0.000 2.643 259 S HA 0.755 5.225 4.470 -0.001 0.000 0.266 259 S C -0.628 173.714 174.600 -0.430 0.000 1.130 259 S CA 0.419 58.459 58.200 -0.267 0.000 0.817 259 S CB 1.154 64.180 63.200 -0.291 0.000 1.107 259 S HN 2.251 nan 8.310 nan 0.000 0.471 260 T N 0.337 114.675 114.554 -0.359 0.000 2.795 260 T HA 0.769 5.118 4.350 -0.001 0.000 0.282 260 T C -0.782 173.459 174.700 -0.763 0.000 0.980 260 T CA -0.716 61.103 62.100 -0.468 0.000 1.012 260 T CB 0.865 69.671 68.868 -0.103 0.000 0.936 260 T HN 0.620 nan 8.240 nan 0.000 0.457 261 K N 2.541 122.317 120.400 -1.040 0.000 2.443 261 K HA 0.415 4.734 4.320 -0.001 0.000 0.251 261 K C -0.940 174.972 176.600 -1.148 0.000 0.972 261 K CA -0.835 54.840 56.287 -1.021 0.000 0.833 261 K CB 2.262 34.146 32.500 -1.027 0.000 1.317 261 K HN 0.718 nan 8.250 nan 0.000 0.441 262 N N 1.911 120.188 118.700 -0.705 0.000 2.621 262 N HA 0.132 4.871 4.740 -0.001 0.000 0.237 262 N C -0.643 174.829 175.510 -0.063 0.000 0.997 262 N CA -0.163 52.673 53.050 -0.357 0.000 0.918 262 N CB 0.419 38.882 38.487 -0.039 0.000 1.122 262 N HN 0.474 nan 8.380 nan 0.000 0.510 263 W N 1.876 122.920 121.300 -0.428 0.000 3.127 263 W HA 0.184 4.843 4.660 -0.001 0.000 0.344 263 W C 1.263 177.668 176.519 -0.189 0.000 1.151 263 W CA -0.572 56.408 57.345 -0.608 0.000 1.765 263 W CB -0.943 28.112 29.460 -0.675 0.000 1.085 263 W HN 0.349 nan 8.180 nan 0.000 0.596 264 S N 0.462 116.215 115.700 0.087 0.000 2.617 264 S HA 0.609 5.079 4.470 -0.001 0.000 0.255 264 S C 0.861 175.541 174.600 0.134 0.000 1.318 264 S CA 0.453 58.717 58.200 0.106 0.000 0.978 264 S CB 0.747 63.983 63.200 0.060 0.000 0.961 264 S HN 0.621 nan 8.310 nan 0.000 0.582 265 G N 0.889 109.759 108.800 0.116 0.000 2.785 265 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.685 265 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.685 265 G C -0.309 174.662 174.900 0.119 0.000 1.480 265 G CA -0.404 44.758 45.100 0.104 0.000 0.915 265 G HN 1.477 nan 8.290 nan 0.000 0.576 266 N N 0.655 119.408 118.700 0.088 0.000 2.381 266 N HA 0.181 4.920 4.740 -0.001 0.000 0.288 266 N C 0.092 175.641 175.510 0.065 0.000 1.346 266 N CA 0.989 54.083 53.050 0.073 0.000 0.970 266 N CB 0.345 38.864 38.487 0.054 0.000 1.351 266 N HN 0.601 nan 8.380 nan 0.000 0.488 267 S N 1.271 117.009 115.700 0.063 0.000 2.715 267 S HA 0.361 4.830 4.470 -0.001 0.000 0.307 267 S C 0.197 174.657 174.600 -0.233 0.000 1.119 267 S CA -0.925 57.278 58.200 0.004 0.000 0.937 267 S CB 2.107 65.473 63.200 0.276 0.000 1.150 267 S HN 0.542 nan 8.310 nan 0.000 0.521 268 E N 0.125 120.092 120.200 -0.388 0.000 3.655 268 E HA 0.294 4.643 4.350 -0.001 0.000 0.280 268 E C -0.577 175.462 176.600 -0.935 0.000 1.425 268 E CA -0.603 55.496 56.400 -0.501 0.000 1.341 268 E CB 0.232 29.762 29.700 -0.284 0.000 1.349 268 E HN 0.446 nan 8.360 nan 0.000 0.775 269 F N 1.463 120.905 119.950 -0.847 0.000 2.506 269 F HA 0.062 4.588 4.527 -0.002 0.000 0.351 269 F C -0.041 175.291 175.800 -0.781 0.000 1.136 269 F CA 0.164 57.737 58.000 -0.711 0.000 1.298 269 F CB 0.435 39.282 39.000 -0.255 0.000 1.145 269 F HN 0.221 nan 8.300 nan 0.000 0.593 270 H N 6.008 124.171 119.070 -1.512 0.000 2.679 270 H HA 0.440 4.995 4.556 -0.002 0.000 0.360 270 H C -1.501 172.910 175.328 -1.527 0.000 1.105 270 H CA -0.654 54.467 56.048 -1.545 0.000 1.196 270 H CB 1.790 30.245 29.762 -2.178 0.000 1.636 270 H HN 0.709 nan 8.280 nan 0.000 0.531 271 F N 2.916 122.393 119.950 -0.787 0.000 2.619 271 F HA 0.445 4.971 4.527 -0.001 0.000 0.308 271 F C -2.035 173.944 175.800 0.298 0.000 1.097 271 F CA -0.697 57.191 58.000 -0.186 0.000 0.953 271 F CB 1.941 40.932 39.000 -0.014 0.000 1.287 271 F HN 0.485 nan 8.300 nan 0.000 0.446 272 Y N 3.900 123.942 120.300 -0.429 0.000 2.376 272 Y HA 0.514 5.063 4.550 -0.002 0.000 0.321 272 Y C -1.667 174.120 175.900 -0.187 0.000 1.189 272 Y CA -0.583 57.499 58.100 -0.029 0.000 1.069 272 Y CB 1.332 39.951 38.460 0.265 0.000 1.292 272 Y HN 0.708 nan 8.280 nan 0.000 0.430 273 S N 5.846 121.088 115.700 -0.765 0.000 2.607 273 S HA 0.915 5.384 4.470 -0.001 0.000 0.303 273 S C -1.061 173.094 174.600 -0.741 0.000 1.086 273 S CA -0.768 57.071 58.200 -0.603 0.000 0.995 273 S CB 2.131 65.250 63.200 -0.134 0.000 1.084 273 S HN 0.601 nan 8.310 nan 0.000 0.507 274 I N 1.727 122.076 120.570 -0.369 0.000 2.545 274 I HA 0.500 4.669 4.170 -0.001 0.000 0.292 274 I C -0.560 175.505 176.117 -0.087 0.000 1.040 274 I CA -0.691 60.503 61.300 -0.177 0.000 1.068 274 I CB 2.020 40.015 38.000 -0.007 0.000 1.251 274 I HN 0.688 nan 8.210 nan 0.000 0.424 275 N N 4.821 123.506 118.700 -0.024 0.000 2.295 275 N HA 0.634 5.373 4.740 -0.001 0.000 0.293 275 N C -2.115 173.435 175.510 0.067 0.000 1.040 275 N CA -0.293 52.773 53.050 0.027 0.000 0.840 275 N CB 3.078 41.597 38.487 0.054 0.000 1.468 275 N HN 0.460 nan 8.380 nan 0.000 0.478 276 V N 1.819 121.792 119.914 0.098 0.000 2.888 276 V HA 0.936 5.055 4.120 -0.001 0.000 0.309 276 V C -0.461 175.722 176.094 0.148 0.000 1.114 276 V CA -0.180 62.182 62.300 0.104 0.000 0.940 276 V CB 1.703 33.561 31.823 0.059 0.000 1.021 276 V HN 0.845 nan 8.190 nan 0.000 0.426 277 G N 2.548 111.427 108.800 0.132 0.000 2.646 277 G HA2 0.824 4.783 3.960 -0.001 0.000 0.291 277 G HA3 0.824 4.783 3.960 -0.001 0.000 0.291 277 G C -0.631 174.260 174.900 -0.015 0.000 1.445 277 G CA -0.071 45.050 45.100 0.035 0.000 0.814 277 G HN 1.561 nan 8.290 nan 0.000 0.495 278 G N -1.256 107.333 108.800 -0.352 0.000 2.387 278 G HA2 0.534 4.493 3.960 -0.001 0.000 0.294 278 G HA3 0.534 4.493 3.960 -0.001 0.000 0.294 278 G C -1.940 172.795 174.900 -0.274 0.000 1.509 278 G CA -0.749 44.248 45.100 -0.173 0.000 0.806 278 G HN 0.847 nan 8.290 nan 0.000 0.546 279 F N 0.661 120.360 119.950 -0.418 0.000 2.410 279 F HA 0.831 5.357 4.527 -0.001 0.000 0.348 279 F C -0.759 174.634 175.800 -0.679 0.000 1.106 279 F CA -0.974 56.884 58.000 -0.237 0.000 1.163 279 F CB 0.659 39.586 39.000 -0.121 0.000 1.129 279 F HN 0.289 nan 8.300 nan 0.000 0.516 280 F N 3.509 123.354 119.950 -0.175 0.000 2.645 280 F HA 0.367 4.893 4.527 -0.001 0.000 0.310 280 F C -0.630 175.171 175.800 0.001 0.000 1.102 280 F CA -1.249 56.715 58.000 -0.060 0.000 0.952 280 F CB 1.723 40.700 39.000 -0.040 0.000 1.326 280 F HN 0.193 nan 8.300 nan 0.000 0.456 281 K N 2.654 123.238 120.400 0.308 0.000 2.211 281 K HA 0.732 5.051 4.320 -0.001 0.000 0.275 281 K C -1.784 174.822 176.600 0.009 0.000 1.024 281 K CA -0.283 56.071 56.287 0.112 0.000 0.887 281 K CB 0.647 33.231 32.500 0.140 0.000 1.084 281 K HN 0.665 nan 8.250 nan 0.000 0.463 282 L N 5.228 126.409 121.223 -0.070 0.000 2.406 282 L HA 0.476 4.815 4.340 -0.001 0.000 0.272 282 L C -0.320 176.477 176.870 -0.121 0.000 0.980 282 L CA -1.149 53.619 54.840 -0.121 0.000 0.831 282 L CB 1.674 43.580 42.059 -0.254 0.000 1.253 282 L HN 0.529 nan 8.230 nan 0.000 0.406 283 R N 2.094 122.531 120.500 -0.106 0.000 2.410 283 R HA 0.514 4.853 4.340 -0.001 0.000 0.288 283 R C 0.086 176.338 176.300 -0.081 0.000 1.051 283 R CA -0.567 55.484 56.100 -0.082 0.000 1.021 283 R CB 1.350 31.611 30.300 -0.065 0.000 1.032 283 R HN 0.699 nan 8.270 nan 0.000 0.481 284 A N 1.129 123.916 122.820 -0.056 0.000 2.567 284 A HA 0.348 4.667 4.320 -0.001 0.000 0.240 284 A C 1.353 178.905 177.584 -0.053 0.000 1.053 284 A CA 1.140 53.147 52.037 -0.050 0.000 0.755 284 A CB -0.351 18.634 19.000 -0.025 0.000 0.978 284 A HN 0.929 nan 8.150 nan 0.000 0.507 285 G N 1.587 110.351 108.800 -0.060 0.000 2.313 285 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.215 285 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.215 285 G C 0.161 175.023 174.900 -0.063 0.000 1.023 285 G CA 0.233 45.302 45.100 -0.052 0.000 0.626 285 G HN 0.854 nan 8.290 nan 0.000 0.503 286 E N 1.397 121.548 120.200 -0.081 0.000 2.398 286 E HA 0.453 4.802 4.350 -0.001 0.000 0.263 286 E C -0.088 176.450 176.600 -0.103 0.000 1.046 286 E CA 0.371 56.719 56.400 -0.088 0.000 0.908 286 E CB 0.514 30.152 29.700 -0.103 0.000 0.963 286 E HN 0.568 nan 8.360 nan 0.000 0.431 287 E N 2.043 122.190 120.200 -0.089 0.000 2.238 287 E HA 0.392 4.741 4.350 -0.001 0.000 0.267 287 E C -0.696 175.845 176.600 -0.099 0.000 0.887 287 E CA -0.774 55.574 56.400 -0.086 0.000 0.769 287 E CB 1.680 31.344 29.700 -0.060 0.000 1.187 287 E HN 0.235 nan 8.360 nan 0.000 0.416 288 I N 2.150 122.661 120.570 -0.098 0.000 2.404 288 I HA 0.317 4.487 4.170 -0.001 0.000 0.293 288 I C 0.226 176.265 176.117 -0.129 0.000 0.992 288 I CA -0.515 60.711 61.300 -0.123 0.000 1.149 288 I CB 1.152 39.083 38.000 -0.115 0.000 1.315 288 I HN 0.573 nan 8.210 nan 0.000 0.446 289 S N 6.419 121.999 115.700 -0.199 0.000 2.661 289 S HA 0.774 5.243 4.470 -0.001 0.000 0.285 289 S C -1.000 173.389 174.600 -0.351 0.000 1.138 289 S CA -0.818 57.242 58.200 -0.234 0.000 0.855 289 S CB 2.597 65.739 63.200 -0.096 0.000 1.136 289 S HN 0.286 nan 8.310 nan 0.000 0.484 290 I N 1.467 121.854 120.570 -0.305 0.000 2.389 290 I HA 0.454 4.623 4.170 -0.001 0.000 0.288 290 I C -0.268 175.848 176.117 -0.002 0.000 0.999 290 I CA -0.373 60.798 61.300 -0.215 0.000 1.129 290 I CB 1.140 39.017 38.000 -0.205 0.000 1.288 290 I HN 0.783 nan 8.210 nan 0.000 0.444 291 Q N 4.882 124.709 119.800 0.044 0.000 2.337 291 Q HA 0.769 5.108 4.340 -0.001 0.000 0.266 291 Q C -0.715 175.411 176.000 0.211 0.000 1.023 291 Q CA -0.714 55.138 55.803 0.081 0.000 0.829 291 Q CB 3.403 32.138 28.738 -0.004 0.000 1.306 291 Q HN 0.594 nan 8.270 nan 0.000 0.449 292 V N -1.338 118.681 119.914 0.174 0.000 3.159 292 V HA 0.835 4.954 4.120 -0.001 0.000 0.308 292 V C -0.586 175.608 176.094 0.167 0.000 1.190 292 V CA -0.841 61.608 62.300 0.248 0.000 1.037 292 V CB 1.958 33.934 31.823 0.255 0.000 1.060 292 V HN 0.840 nan 8.190 nan 0.000 0.437 293 S N 0.892 116.686 115.700 0.156 0.000 2.718 293 S HA 0.548 5.017 4.470 -0.001 0.000 0.300 293 S C 0.190 174.764 174.600 -0.044 0.000 1.117 293 S CA -0.191 58.014 58.200 0.008 0.000 1.002 293 S CB 1.008 64.185 63.200 -0.038 0.000 1.092 293 S HN 1.349 nan 8.310 nan 0.000 0.542 294 N N 0.948 119.568 118.700 -0.133 0.000 2.708 294 N HA -0.107 4.632 4.740 -0.001 0.000 0.251 294 N C -1.779 173.754 175.510 0.039 0.000 1.017 294 N CA 0.905 53.878 53.050 -0.129 0.000 0.742 294 N CB -1.308 37.020 38.487 -0.265 0.000 0.943 294 N HN 0.628 nan 8.380 nan 0.000 0.539 295 P HA -0.171 nan 4.420 nan 0.000 0.224 295 P C 1.240 178.590 177.300 0.083 0.000 1.142 295 P CA 1.413 64.572 63.100 0.100 0.000 0.778 295 P CB -0.034 31.680 31.700 0.025 0.000 0.764 296 S N -0.910 114.823 115.700 0.055 0.000 2.489 296 S HA 0.015 4.484 4.470 -0.001 0.000 0.228 296 S C 1.707 176.389 174.600 0.136 0.000 0.995 296 S CA 0.311 58.550 58.200 0.067 0.000 0.934 296 S CB -1.115 62.106 63.200 0.034 0.000 0.771 296 S HN 0.162 nan 8.310 nan 0.000 0.522 297 L N 1.107 122.450 121.223 0.200 0.000 2.653 297 L HA 0.403 4.742 4.340 -0.001 0.000 0.231 297 L C 0.213 177.310 176.870 0.379 0.000 1.153 297 L CA -0.250 54.780 54.840 0.316 0.000 0.933 297 L CB -0.205 42.051 42.059 0.329 0.000 1.175 297 L HN 0.224 nan 8.230 nan 0.000 0.473 298 L N 0.266 121.635 121.223 0.242 0.000 2.467 298 L HA 0.049 4.388 4.340 -0.001 0.000 0.270 298 L C 0.410 177.331 176.870 0.086 0.000 1.205 298 L CA 0.237 55.118 54.840 0.067 0.000 0.828 298 L CB 0.348 42.399 42.059 -0.015 0.000 1.101 298 L HN 0.033 nan 8.230 nan 0.000 0.479 299 D N 3.529 123.954 120.400 0.042 0.000 2.329 299 D HA 0.171 4.811 4.640 -0.001 0.000 0.232 299 D C -1.620 174.742 176.300 0.104 0.000 1.088 299 D CA -1.845 52.236 54.000 0.136 0.000 0.835 299 D CB 1.980 42.909 40.800 0.215 0.000 1.078 299 D HN 0.239 nan 8.370 nan 0.000 0.495 300 P HA -0.078 nan 4.420 nan 0.000 0.219 300 P C -0.225 177.159 177.300 0.140 0.000 1.150 300 P CA 0.303 63.460 63.100 0.095 0.000 0.814 300 P CB 0.366 32.117 31.700 0.085 0.000 0.787 301 D N 0.930 121.427 120.400 0.161 0.000 2.525 301 D HA -0.081 4.558 4.640 -0.001 0.000 0.235 301 D C 1.714 178.162 176.300 0.246 0.000 1.137 301 D CA 0.406 54.515 54.000 0.182 0.000 0.868 301 D CB 0.332 41.240 40.800 0.180 0.000 1.180 301 D HN 0.337 nan 8.370 nan 0.000 0.465 302 Q N 1.773 121.724 119.800 0.252 0.000 2.291 302 Q HA -0.188 4.151 4.340 -0.001 0.000 0.206 302 Q C 0.496 176.784 176.000 0.480 0.000 0.976 302 Q CA 1.157 57.165 55.803 0.342 0.000 0.875 302 Q CB 0.012 28.883 28.738 0.222 0.000 0.927 302 Q HN 0.525 nan 8.270 nan 0.000 0.450 303 D N -0.203 120.452 120.400 0.424 0.000 2.339 303 D HA 0.088 4.727 4.640 -0.001 0.000 0.217 303 D C 1.235 177.828 176.300 0.489 0.000 1.050 303 D CA 0.676 54.964 54.000 0.479 0.000 0.856 303 D CB 0.417 41.438 40.800 0.370 0.000 0.922 303 D HN 0.359 nan 8.370 nan 0.000 0.518 304 A N -0.083 122.982 122.820 0.407 0.000 2.013 304 A HA 0.240 4.560 4.320 -0.001 0.000 0.204 304 A C 0.922 178.604 177.584 0.163 0.000 1.262 304 A CA 0.313 52.530 52.037 0.300 0.000 0.800 304 A CB 0.353 19.528 19.000 0.292 0.000 0.909 304 A HN 0.147 nan 8.150 nan 0.000 0.472 305 T N 0.645 115.336 114.554 0.229 0.000 2.847 305 T HA 0.612 4.962 4.350 -0.001 0.000 0.291 305 T C -1.033 173.918 174.700 0.418 0.000 0.998 305 T CA -0.230 61.957 62.100 0.145 0.000 0.967 305 T CB 0.795 69.724 68.868 0.101 0.000 0.954 305 T HN 0.535 nan 8.240 nan 0.000 0.441 306 Y N 1.371 121.906 120.300 0.392 0.000 2.818 306 Y HA 0.800 5.349 4.550 -0.002 0.000 0.341 306 Y C -1.916 174.147 175.900 0.271 0.000 1.283 306 Y CA -2.623 55.687 58.100 0.349 0.000 1.075 306 Y CB 0.786 39.343 38.460 0.163 0.000 1.370 306 Y HN 0.681 nan 8.280 nan 0.000 0.448 307 F N -0.779 119.251 119.950 0.133 0.000 2.770 307 F HA 0.945 5.471 4.527 -0.002 0.000 0.313 307 F C -0.609 175.029 175.800 -0.270 0.000 1.154 307 F CA -0.464 57.523 58.000 -0.023 0.000 0.923 307 F CB 1.441 40.266 39.000 -0.293 0.000 1.301 307 F HN 1.280 nan 8.300 nan 0.000 0.449 308 G N 0.372 108.777 108.800 -0.658 0.000 2.494 308 G HA2 0.931 4.891 3.960 -0.001 0.000 0.308 308 G HA3 0.931 4.891 3.960 -0.001 0.000 0.308 308 G C -2.003 172.470 174.900 -0.713 0.000 1.263 308 G CA -0.197 44.421 45.100 -0.804 0.000 0.840 308 G HN 2.135 nan 8.290 nan 0.000 0.479 309 A N -1.517 121.175 122.820 -0.214 0.000 2.549 309 A HA 0.903 5.222 4.320 -0.001 0.000 0.291 309 A C -1.655 176.231 177.584 0.503 0.000 1.034 309 A CA -0.040 52.045 52.037 0.079 0.000 0.655 309 A CB 0.708 19.733 19.000 0.042 0.000 1.299 309 A HN 2.357 nan 8.150 nan 0.000 0.427 310 F N -1.099 119.123 119.950 0.453 0.000 2.688 310 F HA 0.712 5.238 4.527 -0.001 0.000 0.308 310 F C -0.724 175.138 175.800 0.104 0.000 1.117 310 F CA -0.853 57.366 58.000 0.366 0.000 0.976 310 F CB 1.472 40.668 39.000 0.325 0.000 1.291 310 F HN 0.655 nan 8.300 nan 0.000 0.439 311 K N 1.849 122.161 120.400 -0.146 0.000 2.339 311 K HA 0.487 4.806 4.320 -0.001 0.000 0.286 311 K C -0.272 176.328 176.600 -0.001 0.000 1.050 311 K CA -0.320 55.651 56.287 -0.527 0.000 0.956 311 K CB 1.386 33.500 32.500 -0.643 0.000 0.990 311 K HN 0.710 nan 8.250 nan 0.000 0.475 312 V N 3.702 123.645 119.914 0.049 0.000 2.581 312 V HA -0.047 4.072 4.120 -0.001 0.000 0.240 312 V C 0.237 176.451 176.094 0.199 0.000 1.054 312 V CA 0.796 63.238 62.300 0.236 0.000 1.076 312 V CB -0.227 31.854 31.823 0.429 0.000 0.748 312 V HN 0.938 nan 8.190 nan 0.000 0.474 313 Q N -0.983 118.945 119.800 0.213 0.000 2.426 313 Q HA 0.327 4.666 4.340 -0.001 0.000 0.278 313 Q C -1.911 174.202 176.000 0.188 0.000 1.007 313 Q CA -0.868 55.060 55.803 0.209 0.000 0.850 313 Q CB 1.679 30.582 28.738 0.275 0.000 1.427 313 Q HN 0.221 nan 8.270 nan 0.000 0.391 314 D N 1.778 122.248 120.400 0.116 0.000 2.449 314 D HA 0.086 4.725 4.640 -0.001 0.000 0.236 314 D C 0.028 176.359 176.300 0.051 0.000 1.149 314 D CA 0.356 54.387 54.000 0.051 0.000 0.878 314 D CB 1.102 41.929 40.800 0.045 0.000 1.198 314 D HN 0.498 nan 8.370 nan 0.000 0.446 315 I N 1.245 121.745 120.570 -0.118 0.000 2.945 315 I HA -0.054 4.115 4.170 -0.001 0.000 0.292 315 I C 0.810 176.896 176.117 -0.052 0.000 1.093 315 I CA -0.453 60.672 61.300 -0.290 0.000 1.336 315 I CB 0.630 38.383 38.000 -0.412 0.000 1.435 315 I HN 0.237 nan 8.210 nan 0.000 0.593 316 D N 0.000 120.406 120.400 0.010 0.000 6.856 316 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 316 D CA 0.000 54.051 54.000 0.085 0.000 0.868 316 D CB 0.000 40.887 40.800 0.144 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683