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 3ciq_1_D DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.338 176.300 0.063 0.000 1.140 0 M CA 0.000 55.379 55.300 0.132 0.000 0.988 0 M CB 0.000 32.681 32.600 0.135 0.000 1.302 1 I N -0.842 119.755 120.570 0.045 0.000 2.969 1 I HA 0.800 4.971 4.170 0.000 0.000 0.307 1 I C -1.041 175.038 176.117 -0.063 0.000 1.149 1 I CA -0.795 60.438 61.300 -0.113 0.000 1.008 1 I CB 2.507 40.307 38.000 -0.333 0.000 1.232 1 I HN 0.132 nan 8.210 nan 0.000 0.435 2 Q N 2.834 122.606 119.800 -0.047 0.000 2.275 2 Q HA 0.532 4.873 4.340 0.000 0.000 0.266 2 Q C -1.588 174.478 176.000 0.109 0.000 1.002 2 Q CA -0.543 55.335 55.803 0.126 0.000 0.761 2 Q CB 1.642 30.465 28.738 0.143 0.000 1.255 2 Q HN 0.544 nan 8.270 nan 0.000 0.446 3 R N 1.086 121.721 120.500 0.225 0.000 2.740 3 R HA 0.522 4.862 4.340 0.000 0.000 0.282 3 R C -0.570 175.876 176.300 0.243 0.000 0.969 3 R CA -0.755 55.476 56.100 0.218 0.000 0.918 3 R CB 1.546 32.015 30.300 0.282 0.000 1.175 3 R HN 0.825 nan 8.270 nan 0.000 0.464 4 T N 0.320 114.978 114.554 0.174 0.000 2.888 4 T HA 0.195 4.545 4.350 0.000 0.000 0.301 4 T C -1.881 172.870 174.700 0.085 0.000 1.001 4 T CA -1.167 61.024 62.100 0.152 0.000 1.147 4 T CB 0.316 69.253 68.868 0.116 0.000 0.931 4 T HN 0.280 nan 8.240 nan 0.000 0.541 5 P HA 0.176 nan 4.420 nan 0.000 0.267 5 P C -0.470 176.823 177.300 -0.011 0.000 1.200 5 P CA -0.287 62.780 63.100 -0.056 0.000 0.772 5 P CB 0.507 32.156 31.700 -0.084 0.000 0.855 6 K N 2.738 123.119 120.400 -0.031 0.000 2.159 6 K HA 0.540 4.860 4.320 0.000 0.000 0.266 6 K C -0.004 176.630 176.600 0.056 0.000 0.975 6 K CA -0.663 55.638 56.287 0.023 0.000 0.865 6 K CB 1.328 33.846 32.500 0.031 0.000 1.087 6 K HN 0.459 nan 8.250 nan 0.000 0.446 7 I N 3.045 123.666 120.570 0.086 0.000 2.447 7 I HA 0.145 4.315 4.170 0.000 0.000 0.287 7 I C -0.281 175.928 176.117 0.153 0.000 1.023 7 I CA -0.819 60.548 61.300 0.112 0.000 1.083 7 I CB 1.822 39.867 38.000 0.076 0.000 1.245 7 I HN 0.128 nan 8.210 nan 0.000 0.434 8 Q N 6.038 125.970 119.800 0.221 0.000 2.307 8 Q HA 0.545 4.885 4.340 0.000 0.000 0.262 8 Q C -0.851 175.268 176.000 0.199 0.000 0.961 8 Q CA -0.703 55.252 55.803 0.252 0.000 0.882 8 Q CB 2.864 31.804 28.738 0.338 0.000 1.264 8 Q HN 0.402 nan 8.270 nan 0.000 0.446 9 V N 4.809 124.852 119.914 0.214 0.000 2.378 9 V HA 0.565 4.686 4.120 0.000 0.000 0.288 9 V C -0.847 175.443 176.094 0.327 0.000 1.016 9 V CA -0.815 61.572 62.300 0.145 0.000 0.840 9 V CB 0.141 32.072 31.823 0.180 0.000 0.994 9 V HN 0.732 nan 8.190 nan 0.000 0.431 10 Y N 1.862 122.260 120.300 0.164 0.000 2.638 10 Y HA 0.812 5.362 4.550 0.000 0.000 0.335 10 Y C -0.097 175.839 175.900 0.061 0.000 1.155 10 Y CA -1.206 57.032 58.100 0.231 0.000 1.046 10 Y CB 1.308 39.872 38.460 0.174 0.000 1.303 10 Y HN 0.513 nan 8.280 nan 0.000 0.460 11 S N 0.888 116.832 115.700 0.406 0.000 2.585 11 S HA 0.382 4.853 4.470 0.000 0.000 0.277 11 S C 0.809 175.601 174.600 0.320 0.000 1.241 11 S CA -0.558 57.789 58.200 0.245 0.000 1.041 11 S CB 2.045 65.482 63.200 0.394 0.000 0.987 11 S HN 0.956 nan 8.310 nan 0.000 0.512 12 R N 1.346 121.979 120.500 0.222 0.000 2.097 12 R HA 0.025 4.365 4.340 0.000 0.000 0.236 12 R C -0.334 175.864 176.300 -0.170 0.000 1.135 12 R CA 1.596 57.711 56.100 0.024 0.000 0.934 12 R CB -0.537 29.795 30.300 0.052 0.000 0.846 12 R HN 0.701 nan 8.270 nan 0.000 0.431 13 F N 0.216 120.278 119.950 0.187 0.000 2.509 13 F HA 0.459 4.986 4.527 0.000 0.000 0.334 13 F C -1.692 174.209 175.800 0.169 0.000 1.060 13 F CA -2.863 55.222 58.000 0.141 0.000 0.997 13 F CB 0.889 39.953 39.000 0.106 0.000 1.271 13 F HN 0.019 nan 8.300 nan 0.000 0.488 14 P HA 0.009 nan 4.420 nan 0.000 0.264 14 P C -1.033 176.426 177.300 0.264 0.000 1.183 14 P CA -0.082 63.173 63.100 0.259 0.000 0.763 14 P CB 0.235 32.045 31.700 0.183 0.000 0.807 15 A N 3.770 126.765 122.820 0.291 0.000 2.444 15 A HA 0.163 4.484 4.320 0.000 0.000 0.273 15 A C 0.394 178.075 177.584 0.161 0.000 1.136 15 A CA 0.114 52.330 52.037 0.298 0.000 0.799 15 A CB -0.307 18.972 19.000 0.465 0.000 1.081 15 A HN 0.420 nan 8.150 nan 0.000 0.509 16 E N 2.819 123.077 120.200 0.097 0.000 2.186 16 E HA 0.137 4.488 4.350 0.000 0.000 0.255 16 E C -0.894 175.718 176.600 0.021 0.000 0.881 16 E CA -0.720 55.709 56.400 0.048 0.000 0.752 16 E CB 0.996 30.708 29.700 0.019 0.000 1.176 16 E HN 0.662 nan 8.360 nan 0.000 0.421 17 N N 1.142 119.865 118.700 0.040 0.000 2.374 17 N HA 0.001 4.742 4.740 0.000 0.000 0.269 17 N C 1.165 176.678 175.510 0.005 0.000 1.310 17 N CA 1.373 54.444 53.050 0.035 0.000 0.877 17 N CB 0.780 39.297 38.487 0.050 0.000 1.096 17 N HN 0.861 nan 8.380 nan 0.000 0.484 18 G N 1.462 110.253 108.800 -0.015 0.000 2.232 18 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 18 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 18 G C 0.006 174.874 174.900 -0.053 0.000 0.996 18 G CA 0.363 45.448 45.100 -0.025 0.000 0.626 18 G HN 0.705 nan 8.290 nan 0.000 0.509 19 K N 0.356 120.712 120.400 -0.075 0.000 2.267 19 K HA 0.772 5.092 4.320 0.000 0.000 0.246 19 K C -0.023 176.488 176.600 -0.149 0.000 0.954 19 K CA -0.174 56.057 56.287 -0.093 0.000 0.824 19 K CB 2.033 34.488 32.500 -0.074 0.000 1.167 19 K HN 0.188 nan 8.250 nan 0.000 0.431 20 S N 1.339 116.956 115.700 -0.138 0.000 2.568 20 S HA 0.113 4.583 4.470 0.000 0.000 0.282 20 S C -0.450 174.064 174.600 -0.144 0.000 1.338 20 S CA -0.176 57.923 58.200 -0.169 0.000 1.045 20 S CB -0.126 63.007 63.200 -0.110 0.000 0.873 20 S HN 0.761 nan 8.310 nan 0.000 0.516 21 N N 1.198 119.778 118.700 -0.201 0.000 3.277 21 N HA 0.481 5.221 4.740 0.000 0.000 0.278 21 N C -2.107 173.458 175.510 0.091 0.000 1.544 21 N CA -0.507 52.558 53.050 0.025 0.000 0.869 21 N CB 0.754 39.167 38.487 -0.123 0.000 1.584 21 N HN 0.486 nan 8.380 nan 0.000 0.564 22 F N 0.603 120.737 119.950 0.308 0.000 2.551 22 F HA 0.561 5.088 4.527 0.001 0.000 0.316 22 F C -0.206 175.692 175.800 0.163 0.000 1.089 22 F CA -0.748 57.420 58.000 0.280 0.000 0.915 22 F CB 1.657 40.745 39.000 0.147 0.000 1.186 22 F HN 0.221 nan 8.300 nan 0.000 0.456 23 L N 4.258 125.447 121.223 -0.056 0.000 2.296 23 L HA 0.532 4.873 4.340 0.000 0.000 0.286 23 L C -0.927 175.792 176.870 -0.253 0.000 1.023 23 L CA -0.310 54.201 54.840 -0.550 0.000 0.812 23 L CB 0.688 41.928 42.059 -1.366 0.000 1.223 23 L HN 0.444 nan 8.230 nan 0.000 0.421 24 N N 3.575 122.080 118.700 -0.325 0.000 2.399 24 N HA 0.384 5.124 4.740 0.000 0.000 0.295 24 N C -1.351 173.972 175.510 -0.311 0.000 1.048 24 N CA -0.284 52.575 53.050 -0.317 0.000 0.886 24 N CB 1.883 39.966 38.487 -0.674 0.000 1.185 24 N HN 0.605 nan 8.380 nan 0.000 0.487 25 c N 3.929 122.480 118.600 -0.081 0.000 2.356 25 c HA 0.382 4.953 4.570 0.000 0.000 0.324 25 c C -0.811 173.364 174.090 0.142 0.000 1.167 25 c CA -0.820 55.513 56.329 0.007 0.000 1.420 25 c CB -1.308 41.219 42.510 0.030 0.000 2.036 25 c HN 0.707 nan 8.230 nan 0.000 0.435 26 Y N 5.714 126.026 120.300 0.019 0.000 2.367 26 Y HA 0.630 5.180 4.550 0.000 0.000 0.342 26 Y C -0.385 175.587 175.900 0.120 0.000 0.979 26 Y CA -0.107 58.061 58.100 0.113 0.000 1.161 26 Y CB 0.955 39.498 38.460 0.140 0.000 1.155 26 Y HN 0.524 nan 8.280 nan 0.000 0.503 27 V N 6.223 126.040 119.914 -0.161 0.000 2.448 27 V HA 0.545 4.665 4.120 0.000 0.000 0.295 27 V C -0.516 175.409 176.094 -0.281 0.000 1.025 27 V CA -0.579 61.670 62.300 -0.086 0.000 0.859 27 V CB 1.347 33.212 31.823 0.070 0.000 0.988 27 V HN 0.832 nan 8.190 nan 0.000 0.431 28 S N 2.877 118.408 115.700 -0.282 0.000 2.599 28 S HA 1.038 5.508 4.470 0.000 0.000 0.294 28 S C -0.195 173.939 174.600 -0.776 0.000 1.094 28 S CA 0.017 57.890 58.200 -0.546 0.000 0.931 28 S CB 2.466 65.523 63.200 -0.239 0.000 1.093 28 S HN 1.558 nan 8.310 nan 0.000 0.488 29 G N 0.263 108.251 108.800 -1.354 0.000 2.356 29 G HA2 0.484 4.444 3.960 0.000 0.000 0.281 29 G HA3 0.484 4.444 3.960 0.000 0.000 0.281 29 G C -2.223 172.126 174.900 -0.918 0.000 1.246 29 G CA -0.797 43.761 45.100 -0.904 0.000 0.889 29 G HN 0.627 nan 8.290 nan 0.000 0.486 30 F N 1.004 120.958 119.950 0.007 0.000 2.520 30 F HA 0.622 5.149 4.527 0.001 0.000 0.322 30 F C 0.121 176.163 175.800 0.403 0.000 1.103 30 F CA -0.353 57.721 58.000 0.123 0.000 0.926 30 F CB 1.673 40.642 39.000 -0.053 0.000 1.154 30 F HN 0.555 nan 8.300 nan 0.000 0.453 31 H N 1.925 121.413 119.070 0.696 0.000 3.195 31 H HA -0.095 4.462 4.556 0.000 0.000 0.330 31 H C -2.172 173.281 175.328 0.209 0.000 1.015 31 H CA 0.069 56.332 56.048 0.358 0.000 1.043 31 H CB -0.732 29.182 29.762 0.254 0.000 1.581 31 H HN 0.418 nan 8.280 nan 0.000 0.365 32 P HA -0.179 nan 4.420 nan 0.000 0.218 32 P C 0.619 177.801 177.300 -0.197 0.000 1.148 32 P CA 1.694 64.380 63.100 -0.689 0.000 0.822 32 P CB -0.009 31.196 31.700 -0.824 0.000 0.784 33 S N 0.375 115.977 115.700 -0.164 0.000 3.298 33 S HA -0.226 4.244 4.470 0.000 0.000 0.273 33 S C -0.201 174.331 174.600 -0.113 0.000 0.804 33 S CA 0.732 58.843 58.200 -0.148 0.000 1.369 33 S CB -2.612 60.515 63.200 -0.121 0.000 0.993 33 S HN 0.318 nan 8.310 nan 0.000 0.449 34 D N -1.078 119.241 120.400 -0.135 0.000 2.686 34 D HA -0.195 4.446 4.640 0.000 0.000 0.235 34 D C 0.134 176.401 176.300 -0.055 0.000 1.160 34 D CA 1.352 55.292 54.000 -0.100 0.000 0.645 34 D CB -1.367 39.378 40.800 -0.091 0.000 1.039 34 D HN 0.963 nan 8.370 nan 0.000 0.423 35 I N 0.341 120.883 120.570 -0.047 0.000 2.710 35 I HA -0.051 4.119 4.170 0.000 0.000 0.286 35 I C 0.546 176.641 176.117 -0.036 0.000 1.181 35 I CA 0.497 61.807 61.300 0.016 0.000 1.430 35 I CB 0.415 38.398 38.000 -0.028 0.000 1.367 35 I HN -0.003 nan 8.210 nan 0.000 0.577 36 E N 6.390 126.569 120.200 -0.035 0.000 2.129 36 E HA 0.404 4.754 4.350 0.000 0.000 0.268 36 E C -1.329 175.169 176.600 -0.170 0.000 0.900 36 E CA -0.625 55.720 56.400 -0.092 0.000 0.755 36 E CB 1.943 31.606 29.700 -0.062 0.000 1.117 36 E HN 0.354 nan 8.360 nan 0.000 0.410 37 V N 3.957 123.659 119.914 -0.353 0.000 2.487 37 V HA 0.353 4.473 4.120 0.000 0.000 0.298 37 V C -0.378 175.399 176.094 -0.529 0.000 1.028 37 V CA -0.832 61.132 62.300 -0.559 0.000 0.860 37 V CB 1.880 33.056 31.823 -1.078 0.000 0.991 37 V HN 0.630 nan 8.190 nan 0.000 0.427 38 D N 3.806 124.021 120.400 -0.308 0.000 2.575 38 D HA 0.591 5.231 4.640 0.000 0.000 0.236 38 D C -0.824 175.395 176.300 -0.135 0.000 1.075 38 D CA -0.358 53.529 54.000 -0.188 0.000 0.860 38 D CB 3.029 43.765 40.800 -0.106 0.000 1.475 38 D HN 0.297 nan 8.370 nan 0.000 0.474 39 L N 1.583 122.758 121.223 -0.080 0.000 2.295 39 L HA 0.471 4.811 4.340 0.000 0.000 0.285 39 L C -0.365 176.503 176.870 -0.004 0.000 1.035 39 L CA -0.723 54.093 54.840 -0.040 0.000 0.806 39 L CB 1.169 43.201 42.059 -0.044 0.000 1.214 39 L HN 0.113 nan 8.230 nan 0.000 0.426 40 L N 3.821 125.056 121.223 0.019 0.000 2.313 40 L HA 0.476 4.816 4.340 0.000 0.000 0.283 40 L C -0.143 176.730 176.870 0.005 0.000 1.013 40 L CA -0.518 54.328 54.840 0.010 0.000 0.816 40 L CB 1.710 43.766 42.059 -0.004 0.000 1.236 40 L HN 0.500 nan 8.230 nan 0.000 0.419 41 K N 4.172 124.543 120.400 -0.047 0.000 2.292 41 K HA 0.221 4.541 4.320 0.000 0.000 0.270 41 K C -0.171 176.313 176.600 -0.193 0.000 1.062 41 K CA -0.349 55.795 56.287 -0.238 0.000 0.916 41 K CB 0.330 32.762 32.500 -0.112 0.000 1.166 41 K HN 0.645 nan 8.250 nan 0.000 0.458 42 N N 3.410 121.971 118.700 -0.233 0.000 2.725 42 N HA -0.224 4.517 4.740 0.000 0.000 0.249 42 N C 0.562 176.032 175.510 -0.066 0.000 1.103 42 N CA 1.371 54.346 53.050 -0.125 0.000 0.707 42 N CB -1.322 37.101 38.487 -0.105 0.000 1.043 42 N HN 1.068 nan 8.380 nan 0.000 0.553 43 G N -0.573 108.195 108.800 -0.053 0.000 2.241 43 G HA2 -0.336 3.625 3.960 0.000 0.000 0.244 43 G HA3 -0.336 3.625 3.960 0.000 0.000 0.244 43 G C -0.187 174.698 174.900 -0.025 0.000 0.998 43 G CA 0.557 45.640 45.100 -0.028 0.000 0.621 43 G HN 0.610 nan 8.290 nan 0.000 0.519 44 E N 0.629 120.810 120.200 -0.031 0.000 2.266 44 E HA 0.505 4.856 4.350 0.000 0.000 0.277 44 E C 0.601 177.192 176.600 -0.015 0.000 1.018 44 E CA -0.951 55.436 56.400 -0.020 0.000 0.840 44 E CB 0.572 30.261 29.700 -0.019 0.000 1.082 44 E HN 0.319 nan 8.360 nan 0.000 0.395 45 R N 4.445 124.938 120.500 -0.011 0.000 2.449 45 R HA 0.109 4.449 4.340 0.000 0.000 0.296 45 R C -0.365 175.936 176.300 0.002 0.000 1.047 45 R CA -0.168 55.926 56.100 -0.009 0.000 1.018 45 R CB 0.252 30.544 30.300 -0.014 0.000 0.962 45 R HN 0.513 nan 8.270 nan 0.000 0.428 46 I N 4.131 124.707 120.570 0.010 0.000 2.441 46 I HA -0.035 4.136 4.170 0.000 0.000 0.287 46 I C 1.342 177.469 176.117 0.017 0.000 1.049 46 I CA -0.002 61.312 61.300 0.024 0.000 1.381 46 I CB 1.486 39.509 38.000 0.038 0.000 1.409 46 I HN 0.747 nan 8.210 nan 0.000 0.523 47 E N 4.800 125.011 120.200 0.019 0.000 2.028 47 E HA -0.084 4.267 4.350 0.000 0.000 0.191 47 E C 0.465 177.076 176.600 0.017 0.000 0.988 47 E CA 1.584 57.994 56.400 0.016 0.000 0.799 47 E CB 0.226 29.936 29.700 0.015 0.000 0.755 47 E HN 0.368 nan 8.360 nan 0.000 0.447 48 K N 0.892 121.302 120.400 0.016 0.000 2.559 48 K HA 0.185 4.506 4.320 0.000 0.000 0.236 48 K C -0.919 175.682 176.600 0.001 0.000 1.185 48 K CA -0.338 55.956 56.287 0.011 0.000 1.157 48 K CB 0.854 33.361 32.500 0.011 0.000 1.782 48 K HN 0.032 nan 8.250 nan 0.000 0.419 49 V N -1.684 118.235 119.914 0.009 0.000 2.644 49 V HA 0.427 4.547 4.120 0.000 0.000 0.295 49 V C 0.027 176.088 176.094 -0.055 0.000 1.053 49 V CA -0.739 61.560 62.300 -0.001 0.000 0.987 49 V CB 1.547 33.414 31.823 0.074 0.000 1.006 49 V HN 0.323 nan 8.190 nan 0.000 0.472 50 E N 2.548 122.585 120.200 -0.271 0.000 2.320 50 E HA 0.578 4.928 4.350 0.000 0.000 0.264 50 E C -1.320 174.879 176.600 -0.670 0.000 0.923 50 E CA -0.729 55.367 56.400 -0.507 0.000 0.796 50 E CB 2.360 31.599 29.700 -0.769 0.000 1.262 50 E HN 1.049 nan 8.360 nan 0.000 0.428 51 H N -1.624 117.071 119.070 -0.626 0.000 2.961 51 H HA 0.370 4.927 4.556 0.001 0.000 0.371 51 H C -0.615 174.590 175.328 -0.205 0.000 1.190 51 H CA -0.874 54.806 56.048 -0.615 0.000 1.138 51 H CB 1.192 30.248 29.762 -1.177 0.000 1.816 51 H HN 0.532 nan 8.280 nan 0.000 0.551 52 S N 1.572 117.273 115.700 0.002 0.000 2.617 52 S HA 0.059 4.529 4.470 0.000 0.000 0.259 52 S C -0.015 174.589 174.600 0.007 0.000 1.301 52 S CA -0.606 57.609 58.200 0.025 0.000 0.984 52 S CB 0.513 63.765 63.200 0.087 0.000 0.954 52 S HN 0.623 nan 8.310 nan 0.000 0.572 53 D N 0.204 120.606 120.400 0.002 0.000 2.378 53 D HA 0.174 4.814 4.640 0.000 0.000 0.238 53 D C -0.132 176.177 176.300 0.015 0.000 1.180 53 D CA -0.116 53.900 54.000 0.027 0.000 0.895 53 D CB 0.260 41.066 40.800 0.011 0.000 1.192 53 D HN 0.500 nan 8.370 nan 0.000 0.438 54 L N 0.999 122.243 121.223 0.035 0.000 2.290 54 L HA 0.184 4.524 4.340 0.000 0.000 0.284 54 L C -0.326 176.544 176.870 -0.000 0.000 1.078 54 L CA 0.108 54.955 54.840 0.012 0.000 0.815 54 L CB 0.803 42.890 42.059 0.048 0.000 1.162 54 L HN 0.099 nan 8.230 nan 0.000 0.435 55 S N 5.512 121.057 115.700 -0.258 0.000 2.541 55 S HA 0.750 5.221 4.470 0.000 0.000 0.283 55 S C -0.719 173.817 174.600 -0.107 0.000 1.196 55 S CA -0.375 57.600 58.200 -0.375 0.000 1.062 55 S CB 0.864 63.435 63.200 -1.048 0.000 1.009 55 S HN 0.527 nan 8.310 nan 0.000 0.502 56 F N -0.508 119.298 119.950 -0.240 0.000 2.645 56 F HA 0.839 5.366 4.527 0.000 0.000 0.310 56 F C -0.302 175.344 175.800 -0.257 0.000 1.102 56 F CA -1.056 56.812 58.000 -0.219 0.000 0.952 56 F CB 0.913 39.695 39.000 -0.364 0.000 1.326 56 F HN 0.537 nan 8.300 nan 0.000 0.456 57 S N 0.456 116.057 115.700 -0.165 0.000 2.759 57 S HA 0.471 4.942 4.470 0.000 0.000 0.310 57 S C 0.423 174.921 174.600 -0.170 0.000 1.123 57 S CA -0.839 57.227 58.200 -0.223 0.000 0.959 57 S CB 1.941 65.088 63.200 -0.089 0.000 1.172 57 S HN 0.831 nan 8.310 nan 0.000 0.539 58 K N 0.726 121.052 120.400 -0.123 0.000 2.127 58 K HA -0.174 4.146 4.320 0.000 0.000 0.208 58 K C 1.003 177.626 176.600 0.039 0.000 1.047 58 K CA 2.077 58.330 56.287 -0.056 0.000 0.927 58 K CB -0.497 31.999 32.500 -0.006 0.000 0.716 58 K HN 0.810 nan 8.250 nan 0.000 0.450 59 D N -1.388 119.079 120.400 0.111 0.000 2.328 59 D HA -0.116 4.524 4.640 0.000 0.000 0.226 59 D C -0.284 176.248 176.300 0.387 0.000 1.066 59 D CA -0.123 54.027 54.000 0.251 0.000 0.861 59 D CB -0.503 40.445 40.800 0.247 0.000 0.912 59 D HN 0.336 nan 8.370 nan 0.000 0.521 60 W N 1.276 122.715 121.300 0.231 0.000 4.141 60 W HA -0.259 4.401 4.660 0.000 0.000 0.336 60 W C 0.132 176.730 176.519 0.132 0.000 1.258 60 W CA 0.533 58.000 57.345 0.202 0.000 0.747 60 W CB -2.432 27.133 29.460 0.175 0.000 2.338 60 W HN 0.135 nan 8.180 nan 0.000 1.410 61 S N 0.992 116.806 115.700 0.190 0.000 2.576 61 S HA 0.660 5.131 4.470 0.000 0.000 0.276 61 S C -0.457 174.175 174.600 0.053 0.000 1.339 61 S CA -0.041 58.024 58.200 -0.225 0.000 1.039 61 S CB 1.133 64.017 63.200 -0.527 0.000 0.902 61 S HN 0.585 nan 8.310 nan 0.000 0.516 62 F N -0.505 119.367 119.950 -0.130 0.000 2.626 62 F HA 0.835 5.363 4.527 0.000 0.000 0.311 62 F C -1.111 174.698 175.800 0.015 0.000 1.088 62 F CA -1.710 56.285 58.000 -0.007 0.000 0.949 62 F CB 0.923 39.958 39.000 0.058 0.000 1.322 62 F HN 0.744 nan 8.300 nan 0.000 0.461 63 Y N 1.572 121.908 120.300 0.060 0.000 2.615 63 Y HA 0.907 5.457 4.550 0.001 0.000 0.341 63 Y C -2.150 173.745 175.900 -0.008 0.000 1.089 63 Y CA -1.865 56.148 58.100 -0.144 0.000 1.049 63 Y CB 1.998 40.314 38.460 -0.240 0.000 1.296 63 Y HN 1.065 nan 8.280 nan 0.000 0.470 64 L N 2.556 123.734 121.223 -0.074 0.000 2.643 64 L HA 0.638 4.978 4.340 0.000 0.000 0.256 64 L C -2.559 174.309 176.870 -0.004 0.000 0.931 64 L CA -0.529 54.313 54.840 0.003 0.000 0.895 64 L CB 2.225 44.369 42.059 0.141 0.000 1.430 64 L HN 0.922 nan 8.230 nan 0.000 0.419 65 L N 4.181 125.459 121.223 0.092 0.000 2.356 65 L HA 0.656 4.996 4.340 0.000 0.000 0.277 65 L C -1.722 175.246 176.870 0.164 0.000 0.996 65 L CA 0.003 54.959 54.840 0.193 0.000 0.822 65 L CB 1.507 43.724 42.059 0.265 0.000 1.256 65 L HN 0.596 nan 8.230 nan 0.000 0.413 66 Y N 5.140 125.538 120.300 0.163 0.000 2.360 66 Y HA 0.641 5.192 4.550 0.001 0.000 0.337 66 Y C -0.736 175.255 175.900 0.152 0.000 1.039 66 Y CA -0.079 58.085 58.100 0.107 0.000 1.109 66 Y CB 1.627 40.099 38.460 0.019 0.000 1.201 66 Y HN 0.600 nan 8.280 nan 0.000 0.458 67 Y N -0.618 119.767 120.300 0.141 0.000 2.581 67 Y HA 0.781 5.331 4.550 0.000 0.000 0.337 67 Y C -1.069 174.916 175.900 0.142 0.000 1.108 67 Y CA -1.213 56.948 58.100 0.102 0.000 1.033 67 Y CB 1.850 40.369 38.460 0.098 0.000 1.318 67 Y HN 0.507 nan 8.280 nan 0.000 0.459 68 T N 1.055 115.758 114.554 0.249 0.000 2.932 68 T HA 0.256 4.607 4.350 0.000 0.000 0.318 68 T C -1.731 172.954 174.700 -0.024 0.000 1.265 68 T CA -0.679 61.487 62.100 0.110 0.000 1.036 68 T CB 1.725 70.580 68.868 -0.022 0.000 1.209 68 T HN 0.897 nan 8.240 nan 0.000 0.484 69 E N 2.434 122.457 120.200 -0.294 0.000 2.338 69 E HA 0.532 4.883 4.350 0.000 0.000 0.272 69 E C -1.030 175.485 176.600 -0.142 0.000 1.029 69 E CA -0.426 55.578 56.400 -0.660 0.000 0.872 69 E CB 0.408 29.686 29.700 -0.704 0.000 1.015 69 E HN 0.446 nan 8.360 nan 0.000 0.417 70 F N 0.454 120.164 119.950 -0.400 0.000 2.678 70 F HA 0.369 4.896 4.527 0.000 0.000 0.308 70 F C -1.321 174.356 175.800 -0.206 0.000 1.118 70 F CA -1.171 56.665 58.000 -0.273 0.000 0.959 70 F CB 1.124 39.878 39.000 -0.410 0.000 1.305 70 F HN 0.193 nan 8.300 nan 0.000 0.443 71 T N 2.167 116.506 114.554 -0.357 0.000 2.874 71 T HA 0.609 4.960 4.350 0.000 0.000 0.321 71 T C -2.840 171.678 174.700 -0.303 0.000 1.075 71 T CA -1.897 59.956 62.100 -0.411 0.000 0.966 71 T CB 0.920 69.684 68.868 -0.173 0.000 1.001 71 T HN 0.622 nan 8.240 nan 0.000 0.476 72 P HA 0.270 nan 4.420 nan 0.000 0.268 72 P C -0.009 177.365 177.300 0.123 0.000 1.205 72 P CA 0.043 63.150 63.100 0.011 0.000 0.771 72 P CB 0.863 32.627 31.700 0.106 0.000 0.858 73 T N -1.787 112.910 114.554 0.239 0.000 2.888 73 T HA 0.320 4.670 4.350 0.000 0.000 0.288 73 T C 1.024 175.824 174.700 0.166 0.000 1.063 73 T CA -0.756 61.438 62.100 0.156 0.000 1.010 73 T CB 1.342 70.282 68.868 0.120 0.000 1.214 73 T HN 0.269 nan 8.240 nan 0.000 0.533 74 E N 0.079 120.342 120.200 0.104 0.000 2.204 74 E HA -0.079 4.272 4.350 0.000 0.000 0.195 74 E C 1.534 178.183 176.600 0.082 0.000 0.990 74 E CA 0.885 57.334 56.400 0.082 0.000 0.821 74 E CB -0.073 29.658 29.700 0.051 0.000 0.750 74 E HN 0.549 nan 8.360 nan 0.000 0.477 75 K N 0.328 120.779 120.400 0.085 0.000 2.361 75 K HA 0.084 4.405 4.320 0.000 0.000 0.194 75 K C -0.073 176.562 176.600 0.057 0.000 1.032 75 K CA 0.240 56.563 56.287 0.060 0.000 1.048 75 K CB 0.518 33.045 32.500 0.046 0.000 0.842 75 K HN 0.052 nan 8.250 nan 0.000 0.526 76 D N 1.549 122.011 120.400 0.103 0.000 2.185 76 D HA 0.129 4.769 4.640 0.000 0.000 0.247 76 D C -0.878 175.449 176.300 0.044 0.000 1.027 76 D CA -0.130 53.892 54.000 0.036 0.000 0.861 76 D CB 1.935 42.776 40.800 0.068 0.000 1.202 76 D HN -0.009 nan 8.370 nan 0.000 0.453 77 E N 1.948 122.066 120.200 -0.136 0.000 2.171 77 E HA 0.288 4.638 4.350 0.000 0.000 0.271 77 E C -1.365 175.101 176.600 -0.224 0.000 0.916 77 E CA -0.552 55.828 56.400 -0.034 0.000 0.774 77 E CB 1.051 30.742 29.700 -0.015 0.000 1.128 77 E HN 0.346 nan 8.360 nan 0.000 0.403 78 Y N 0.923 121.378 120.300 0.259 0.000 2.485 78 Y HA 0.688 5.238 4.550 0.001 0.000 0.345 78 Y C 0.139 176.132 175.900 0.155 0.000 0.998 78 Y CA -0.567 57.627 58.100 0.158 0.000 1.059 78 Y CB 2.385 40.874 38.460 0.049 0.000 1.234 78 Y HN 0.610 nan 8.280 nan 0.000 0.461 79 A N 0.761 123.703 122.820 0.203 0.000 2.609 79 A HA 0.683 5.004 4.320 0.000 0.000 0.291 79 A C -1.868 175.753 177.584 0.062 0.000 1.096 79 A CA -0.740 51.377 52.037 0.134 0.000 0.684 79 A CB 1.180 20.234 19.000 0.091 0.000 1.282 79 A HN 0.823 nan 8.150 nan 0.000 0.412 80 c N 0.861 119.487 118.600 0.044 0.000 2.345 80 c HA 0.827 5.397 4.570 0.000 0.000 0.323 80 c C 0.042 174.126 174.090 -0.011 0.000 1.276 80 c CA -0.446 55.880 56.329 -0.004 0.000 1.543 80 c CB 0.268 42.775 42.510 -0.005 0.000 2.211 80 c HN 0.881 nan 8.230 nan 0.000 0.493 81 R N 4.594 125.067 120.500 -0.045 0.000 2.445 81 R HA 0.792 5.132 4.340 0.000 0.000 0.308 81 R C -1.767 174.491 176.300 -0.070 0.000 0.961 81 R CA -0.365 55.711 56.100 -0.040 0.000 0.862 81 R CB 1.509 31.788 30.300 -0.035 0.000 1.144 81 R HN 0.630 nan 8.270 nan 0.000 0.447 82 V N 4.618 124.509 119.914 -0.037 0.000 2.531 82 V HA 0.364 4.484 4.120 0.000 0.000 0.301 82 V C -0.627 175.473 176.094 0.009 0.000 1.034 82 V CA -0.964 61.316 62.300 -0.034 0.000 0.865 82 V CB 1.932 33.747 31.823 -0.013 0.000 0.995 82 V HN 0.779 nan 8.190 nan 0.000 0.424 83 N N 3.217 121.924 118.700 0.012 0.000 2.372 83 N HA 0.524 5.264 4.740 0.000 0.000 0.291 83 N C -1.146 174.443 175.510 0.132 0.000 1.024 83 N CA -0.323 52.756 53.050 0.049 0.000 0.873 83 N CB 1.674 40.165 38.487 0.008 0.000 1.206 83 N HN 0.862 nan 8.380 nan 0.000 0.486 84 H N 0.221 119.296 119.070 0.010 0.000 3.042 84 H HA 0.080 4.636 4.556 0.000 0.000 0.346 84 H C 0.779 176.123 175.328 0.026 0.000 1.294 84 H CA -0.515 55.550 56.048 0.028 0.000 1.141 84 H CB 1.796 31.604 29.762 0.077 0.000 1.872 84 H HN 0.232 nan 8.280 nan 0.000 0.541 85 V N 0.755 120.358 119.914 -0.518 0.000 2.867 85 V HA -0.133 3.988 4.120 0.000 0.000 0.260 85 V C 1.739 177.740 176.094 -0.156 0.000 1.099 85 V CA 2.113 64.227 62.300 -0.310 0.000 1.122 85 V CB -1.308 30.316 31.823 -0.332 0.000 0.708 85 V HN 0.785 nan 8.190 nan 0.000 0.490 86 T N -1.890 112.630 114.554 -0.055 0.000 3.067 86 T HA 0.311 4.662 4.350 0.000 0.000 0.257 86 T C 0.571 175.340 174.700 0.114 0.000 1.105 86 T CA 0.105 62.277 62.100 0.119 0.000 1.104 86 T CB -0.380 68.670 68.868 0.303 0.000 0.925 86 T HN 0.447 nan 8.240 nan 0.000 0.498 87 L N 2.447 123.738 121.223 0.114 0.000 2.295 87 L HA 0.437 4.778 4.340 0.000 0.000 0.285 87 L C 1.474 178.371 176.870 0.045 0.000 1.035 87 L CA -0.673 54.220 54.840 0.088 0.000 0.806 87 L CB 1.843 43.967 42.059 0.108 0.000 1.214 87 L HN 0.196 nan 8.230 nan 0.000 0.426 88 S N 1.270 116.991 115.700 0.035 0.000 2.404 88 S HA 0.004 4.474 4.470 0.000 0.000 0.223 88 S C 0.619 175.229 174.600 0.018 0.000 1.040 88 S CA -0.018 58.194 58.200 0.019 0.000 0.957 88 S CB 0.066 63.276 63.200 0.017 0.000 0.826 88 S HN 0.607 nan 8.310 nan 0.000 0.491 89 Q N 2.648 122.462 119.800 0.024 0.000 2.316 89 Q HA 0.489 4.830 4.340 0.000 0.000 0.264 89 Q C -2.896 173.119 176.000 0.026 0.000 0.987 89 Q CA -2.695 53.120 55.803 0.020 0.000 0.852 89 Q CB 1.562 30.312 28.738 0.019 0.000 1.287 89 Q HN 0.156 nan 8.270 nan 0.000 0.448 90 P HA -0.076 nan 4.420 nan 0.000 0.260 90 P C -1.038 176.275 177.300 0.022 0.000 1.185 90 P CA 0.292 63.403 63.100 0.019 0.000 0.763 90 P CB 0.380 32.084 31.700 0.006 0.000 0.776 91 K N 4.107 124.525 120.400 0.029 0.000 2.316 91 K HA 0.308 4.628 4.320 0.000 0.000 0.289 91 K C -0.201 176.413 176.600 0.024 0.000 1.070 91 K CA -0.393 55.912 56.287 0.031 0.000 0.928 91 K CB 0.020 32.545 32.500 0.042 0.000 1.039 91 K HN 0.436 nan 8.250 nan 0.000 0.480 92 I N 4.443 125.030 120.570 0.027 0.000 2.378 92 I HA 0.231 4.401 4.170 0.000 0.000 0.291 92 I C -0.738 175.406 176.117 0.044 0.000 0.992 92 I CA -1.093 60.225 61.300 0.030 0.000 1.154 92 I CB 1.946 39.961 38.000 0.026 0.000 1.315 92 I HN 0.207 nan 8.210 nan 0.000 0.448 93 V N 6.541 126.488 119.914 0.056 0.000 2.407 93 V HA 0.302 4.422 4.120 0.000 0.000 0.291 93 V C -0.027 176.130 176.094 0.105 0.000 1.018 93 V CA -0.930 61.416 62.300 0.077 0.000 0.842 93 V CB 1.575 33.449 31.823 0.085 0.000 0.996 93 V HN 0.630 nan 8.190 nan 0.000 0.426 94 K N 3.563 124.030 120.400 0.111 0.000 2.249 94 K HA 0.188 4.508 4.320 0.000 0.000 0.280 94 K C -0.392 176.341 176.600 0.222 0.000 1.033 94 K CA -0.421 55.957 56.287 0.151 0.000 0.946 94 K CB 1.043 33.607 32.500 0.106 0.000 1.005 94 K HN 0.659 nan 8.250 nan 0.000 0.469 95 W N 4.978 126.330 121.300 0.086 0.000 2.193 95 W HA -0.052 4.608 4.660 0.001 0.000 0.338 95 W C 0.714 177.300 176.519 0.112 0.000 1.310 95 W CA -0.078 57.329 57.345 0.103 0.000 1.243 95 W CB 0.451 29.983 29.460 0.121 0.000 1.165 95 W HN 0.736 nan 8.180 nan 0.000 0.566 96 D N 3.832 124.005 120.400 -0.377 0.000 2.389 96 D HA 0.034 4.674 4.640 0.000 0.000 0.206 96 D C 0.585 176.517 176.300 -0.613 0.000 1.055 96 D CA 0.183 53.964 54.000 -0.366 0.000 0.856 96 D CB 0.271 40.989 40.800 -0.137 0.000 0.957 96 D HN 0.183 nan 8.370 nan 0.000 0.509 97 R N 0.000 119.751 120.500 -1.248 0.000 2.786 97 R HA 0.000 4.340 4.340 0.000 0.000 0.208 97 R CA 0.000 55.573 56.100 -0.879 0.000 0.921 97 R CB 0.000 30.091 30.300 -0.348 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535