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 2x4s_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRD 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.172 176.117 0.092 0.000 1.063 1 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 1 I CB 0.000 37.919 38.000 -0.135 0.000 1.214 2 Q N 5.227 125.098 119.800 0.118 0.000 2.289 2 Q HA 0.619 4.931 4.340 -0.047 0.000 0.270 2 Q C -1.319 174.812 176.000 0.219 0.000 1.038 2 Q CA -0.964 54.970 55.803 0.219 0.000 0.812 2 Q CB 3.524 32.366 28.738 0.172 0.000 1.300 2 Q HN 0.476 nan 8.270 nan 0.000 0.427 3 R N 0.364 121.052 120.500 0.313 0.000 2.902 3 R HA 0.666 4.978 4.340 -0.047 0.000 0.258 3 R C -0.654 175.776 176.300 0.215 0.000 1.071 3 R CA -0.798 55.440 56.100 0.231 0.000 1.024 3 R CB 1.945 32.374 30.300 0.215 0.000 1.184 3 R HN 0.385 nan 8.270 nan 0.000 0.492 4 T N 2.966 117.602 114.554 0.137 0.000 2.829 4 T HA 0.327 4.649 4.350 -0.047 0.000 0.282 4 T C -2.477 172.255 174.700 0.053 0.000 0.990 4 T CA -1.557 60.591 62.100 0.080 0.000 1.028 4 T CB 1.644 70.559 68.868 0.078 0.000 0.951 4 T HN 0.246 nan 8.240 nan 0.000 0.460 5 P HA 0.234 nan 4.420 nan 0.000 0.271 5 P C -0.423 176.890 177.300 0.022 0.000 1.220 5 P CA -0.343 62.749 63.100 -0.013 0.000 0.768 5 P CB 0.456 32.020 31.700 -0.227 0.000 0.848 6 K N 3.038 123.473 120.400 0.057 0.000 2.218 6 K HA 0.483 4.775 4.320 -0.047 0.000 0.276 6 K C -0.127 176.490 176.600 0.028 0.000 1.022 6 K CA -0.357 55.956 56.287 0.043 0.000 0.946 6 K CB 0.546 33.076 32.500 0.051 0.000 1.000 6 K HN 0.398 nan 8.250 nan 0.000 0.468 7 I N 2.322 122.924 120.570 0.053 0.000 2.499 7 I HA 0.179 4.321 4.170 -0.047 0.000 0.288 7 I C -0.629 175.575 176.117 0.144 0.000 1.048 7 I CA -0.605 60.741 61.300 0.076 0.000 1.062 7 I CB 1.886 39.914 38.000 0.047 0.000 1.238 7 I HN 0.344 nan 8.210 nan 0.000 0.426 8 Q N 5.555 125.497 119.800 0.237 0.000 2.325 8 Q HA 0.578 4.890 4.340 -0.047 0.000 0.270 8 Q C -1.288 174.972 176.000 0.433 0.000 1.020 8 Q CA -0.845 55.158 55.803 0.332 0.000 0.785 8 Q CB 3.396 32.360 28.738 0.376 0.000 1.259 8 Q HN 0.424 nan 8.270 nan 0.000 0.452 9 V N 4.327 124.474 119.914 0.388 0.000 2.334 9 V HA 0.492 4.584 4.120 -0.047 0.000 0.281 9 V C -0.855 175.567 176.094 0.547 0.000 1.016 9 V CA -0.663 61.843 62.300 0.344 0.000 0.832 9 V CB -0.360 31.635 31.823 0.287 0.000 0.999 9 V HN 0.698 nan 8.190 nan 0.000 0.439 10 Y N 1.981 122.402 120.300 0.201 0.000 2.625 10 Y HA 0.829 5.351 4.550 -0.047 0.000 0.338 10 Y C -0.026 175.859 175.900 -0.025 0.000 1.123 10 Y CA -1.201 57.056 58.100 0.260 0.000 1.046 10 Y CB 1.382 39.964 38.460 0.203 0.000 1.299 10 Y HN 0.476 nan 8.280 nan 0.000 0.464 11 S N 1.006 116.808 115.700 0.170 0.000 2.585 11 S HA 0.365 4.806 4.470 -0.047 0.000 0.277 11 S C 0.829 175.515 174.600 0.143 0.000 1.241 11 S CA -0.609 57.589 58.200 -0.004 0.000 1.041 11 S CB 2.022 65.338 63.200 0.192 0.000 0.987 11 S HN 1.006 nan 8.310 nan 0.000 0.512 12 R N 1.014 121.552 120.500 0.063 0.000 2.083 12 R HA -0.089 4.223 4.340 -0.047 0.000 0.237 12 R C 0.245 176.465 176.300 -0.133 0.000 1.137 12 R CA 1.358 57.449 56.100 -0.014 0.000 0.951 12 R CB -0.191 30.107 30.300 -0.003 0.000 0.851 12 R HN 0.799 nan 8.270 nan 0.000 0.434 13 H N -0.728 118.441 119.070 0.165 0.000 2.710 13 H HA 0.331 4.859 4.556 -0.046 0.000 0.361 13 H C -2.316 173.112 175.328 0.167 0.000 1.175 13 H CA -2.567 53.564 56.048 0.139 0.000 1.206 13 H CB 1.402 31.227 29.762 0.107 0.000 1.750 13 H HN 0.037 nan 8.280 nan 0.000 0.553 14 P HA -0.002 nan 4.420 nan 0.000 0.261 14 P C -0.675 176.760 177.300 0.226 0.000 1.183 14 P CA 0.077 63.312 63.100 0.225 0.000 0.761 14 P CB 0.189 31.985 31.700 0.160 0.000 0.785 15 A N 4.249 127.240 122.820 0.285 0.000 2.491 15 A HA 0.181 4.473 4.320 -0.047 0.000 0.261 15 A C 0.062 177.747 177.584 0.168 0.000 1.101 15 A CA 0.105 52.315 52.037 0.289 0.000 0.772 15 A CB -0.291 19.042 19.000 0.555 0.000 1.043 15 A HN 0.554 nan 8.150 nan 0.000 0.501 16 E N 3.233 123.490 120.200 0.096 0.000 2.279 16 E HA 0.152 4.474 4.350 -0.047 0.000 0.252 16 E C -1.027 175.584 176.600 0.018 0.000 0.894 16 E CA -0.977 55.455 56.400 0.053 0.000 0.785 16 E CB 0.996 30.715 29.700 0.032 0.000 1.237 16 E HN 0.699 nan 8.360 nan 0.000 0.418 17 N N 1.952 120.672 118.700 0.033 0.000 2.131 17 N HA -0.088 4.624 4.740 -0.047 0.000 0.276 17 N C 0.980 176.478 175.510 -0.019 0.000 1.295 17 N CA 1.789 54.846 53.050 0.013 0.000 0.818 17 N CB 0.649 39.155 38.487 0.031 0.000 1.049 17 N HN 0.991 nan 8.380 nan 0.000 0.484 18 G N 1.192 109.962 108.800 -0.050 0.000 2.132 18 G HA2 -0.266 3.666 3.960 -0.047 0.000 0.234 18 G HA3 -0.266 3.666 3.960 -0.047 0.000 0.234 18 G C -0.251 174.606 174.900 -0.071 0.000 0.989 18 G CA -0.021 45.046 45.100 -0.054 0.000 0.676 18 G HN 0.590 nan 8.290 nan 0.000 0.522 19 K N 0.712 121.051 120.400 -0.102 0.000 2.427 19 K HA 0.556 4.848 4.320 -0.047 0.000 0.252 19 K C 0.424 176.929 176.600 -0.159 0.000 0.931 19 K CA -0.193 56.033 56.287 -0.103 0.000 0.793 19 K CB 1.928 34.386 32.500 -0.070 0.000 1.211 19 K HN 0.457 nan 8.250 nan 0.000 0.426 20 S N 2.212 117.829 115.700 -0.138 0.000 2.552 20 S HA 0.104 4.546 4.470 -0.047 0.000 0.289 20 S C 0.079 174.596 174.600 -0.138 0.000 1.304 20 S CA -0.192 57.909 58.200 -0.166 0.000 1.063 20 S CB 0.308 63.435 63.200 -0.122 0.000 0.848 20 S HN 0.664 nan 8.310 nan 0.000 0.499 21 N N 0.239 118.834 118.700 -0.175 0.000 2.934 21 N HA 0.539 5.251 4.740 -0.047 0.000 0.253 21 N C -2.139 173.421 175.510 0.083 0.000 1.466 21 N CA -0.884 52.191 53.050 0.041 0.000 0.858 21 N CB 1.127 39.645 38.487 0.051 0.000 1.459 21 N HN 0.583 nan 8.380 nan 0.000 0.532 22 F N 0.929 121.020 119.950 0.235 0.000 2.458 22 F HA 0.479 4.978 4.527 -0.046 0.000 0.336 22 F C 0.032 175.700 175.800 -0.220 0.000 1.114 22 F CA -0.797 57.248 58.000 0.076 0.000 0.987 22 F CB 1.399 40.399 39.000 0.000 0.000 1.130 22 F HN 0.225 nan 8.300 nan 0.000 0.458 23 L N 5.867 126.802 121.223 -0.480 0.000 2.268 23 L HA 0.435 4.747 4.340 -0.047 0.000 0.289 23 L C -0.688 175.891 176.870 -0.485 0.000 1.064 23 L CA -0.169 54.090 54.840 -0.969 0.000 0.824 23 L CB -0.253 40.800 42.059 -1.678 0.000 1.202 23 L HN 0.420 nan 8.230 nan 0.000 0.433 24 N N 3.872 122.236 118.700 -0.560 0.000 2.473 24 N HA 0.315 5.027 4.740 -0.047 0.000 0.291 24 N C -1.129 174.140 175.510 -0.402 0.000 1.083 24 N CA -0.297 52.453 53.050 -0.500 0.000 0.951 24 N CB 1.715 39.633 38.487 -0.949 0.000 1.164 24 N HN 0.577 nan 8.380 nan 0.000 0.480 25 c N 3.778 122.345 118.600 -0.054 0.000 2.344 25 c HA 0.394 4.936 4.570 -0.047 0.000 0.326 25 c C -0.983 173.299 174.090 0.321 0.000 1.201 25 c CA -0.772 55.625 56.329 0.114 0.000 1.410 25 c CB -1.333 41.234 42.510 0.094 0.000 2.070 25 c HN 0.669 nan 8.230 nan 0.000 0.445 26 Y N 6.636 127.096 120.300 0.267 0.000 2.331 26 Y HA 0.619 5.142 4.550 -0.046 0.000 0.338 26 Y C -0.275 175.790 175.900 0.274 0.000 0.976 26 Y CA -0.698 57.590 58.100 0.313 0.000 1.137 26 Y CB 1.325 40.015 38.460 0.384 0.000 1.172 26 Y HN 0.634 nan 8.280 nan 0.000 0.478 27 V N 3.543 123.400 119.914 -0.095 0.000 2.487 27 V HA 0.934 5.026 4.120 -0.047 0.000 0.298 27 V C -0.687 175.372 176.094 -0.059 0.000 1.028 27 V CA -0.382 61.872 62.300 -0.077 0.000 0.860 27 V CB 0.834 32.658 31.823 0.001 0.000 0.991 27 V HN 0.853 nan 8.190 nan 0.000 0.427 28 S N 1.773 117.462 115.700 -0.020 0.000 2.638 28 S HA 0.881 5.323 4.470 -0.047 0.000 0.274 28 S C 0.615 175.325 174.600 0.183 0.000 1.157 28 S CA -0.137 58.104 58.200 0.068 0.000 0.826 28 S CB 1.306 64.373 63.200 -0.222 0.000 1.139 28 S HN 2.591 nan 8.310 nan 0.000 0.474 29 G N 0.289 109.156 108.800 0.112 0.000 2.153 29 G HA2 -0.184 3.748 3.960 -0.047 0.000 0.252 29 G HA3 -0.184 3.748 3.960 -0.047 0.000 0.252 29 G C -0.275 174.705 174.900 0.133 0.000 0.994 29 G CA 0.550 45.707 45.100 0.094 0.000 0.698 29 G HN 1.650 nan 8.290 nan 0.000 0.521 30 F N -0.470 119.527 119.950 0.078 0.000 2.492 30 F HA 0.898 5.400 4.527 -0.042 0.000 0.327 30 F C -0.139 175.817 175.800 0.261 0.000 1.079 30 F CA -1.876 56.132 58.000 0.012 0.000 0.967 30 F CB 1.573 40.381 39.000 -0.320 0.000 1.169 30 F HN 0.149 nan 8.300 nan 0.000 0.472 31 H N 2.129 121.413 119.070 0.357 0.000 3.026 31 H HA 0.386 4.927 4.556 -0.026 0.000 0.352 31 H C -2.961 172.680 175.328 0.520 0.000 1.090 31 H CA -1.632 54.673 56.048 0.429 0.000 1.268 31 H CB 3.154 33.062 29.762 0.243 0.000 1.816 31 H HN 0.426 nan 8.280 nan 0.000 0.518 32 P HA 0.064 nan 4.420 nan 0.000 0.307 32 P C 0.656 178.052 177.300 0.161 0.000 1.306 32 P CA -0.025 63.111 63.100 0.060 0.000 0.742 32 P CB 0.746 32.458 31.700 0.020 0.000 1.349 33 S N -2.965 112.577 115.700 -0.263 0.000 2.501 33 S HA 0.034 4.476 4.470 -0.047 0.000 0.220 33 S C 0.149 174.765 174.600 0.026 0.000 0.997 33 S CA 0.160 58.197 58.200 -0.272 0.000 0.919 33 S CB -1.190 61.442 63.200 -0.946 0.000 0.778 33 S HN 0.264 nan 8.310 nan 0.000 0.523 34 D N 1.813 122.192 120.400 -0.035 0.000 2.402 34 D HA 0.401 5.013 4.640 -0.047 0.000 0.268 34 D C -0.817 175.473 176.300 -0.017 0.000 1.294 34 D CA 0.559 54.525 54.000 -0.057 0.000 0.945 34 D CB 0.171 40.908 40.800 -0.105 0.000 1.112 34 D HN 0.323 nan 8.370 nan 0.000 0.517 35 I N 1.789 122.329 120.570 -0.050 0.000 2.569 35 I HA 0.192 4.334 4.170 -0.047 0.000 0.290 35 I C -0.985 175.047 176.117 -0.142 0.000 1.088 35 I CA -0.622 60.607 61.300 -0.118 0.000 1.047 35 I CB 1.679 39.465 38.000 -0.356 0.000 1.237 35 I HN 0.160 nan 8.210 nan 0.000 0.421 36 E N 6.306 126.415 120.200 -0.152 0.000 2.146 36 E HA 0.548 4.870 4.350 -0.047 0.000 0.282 36 E C -1.292 175.148 176.600 -0.267 0.000 0.989 36 E CA -0.610 55.687 56.400 -0.172 0.000 0.799 36 E CB 1.887 31.514 29.700 -0.121 0.000 1.088 36 E HN 0.326 nan 8.360 nan 0.000 0.397 37 V N 3.920 123.582 119.914 -0.420 0.000 2.531 37 V HA 0.300 4.392 4.120 -0.047 0.000 0.301 37 V C -0.585 175.211 176.094 -0.497 0.000 1.034 37 V CA -0.864 61.081 62.300 -0.593 0.000 0.865 37 V CB 1.938 33.056 31.823 -1.174 0.000 0.995 37 V HN 0.667 nan 8.190 nan 0.000 0.424 38 D N 4.192 124.415 120.400 -0.295 0.000 2.646 38 D HA 0.557 5.169 4.640 -0.047 0.000 0.245 38 D C -0.780 175.449 176.300 -0.120 0.000 1.099 38 D CA -0.330 53.565 54.000 -0.175 0.000 0.849 38 D CB 3.005 43.739 40.800 -0.109 0.000 1.448 38 D HN 0.303 nan 8.370 nan 0.000 0.489 39 L N 2.004 123.181 121.223 -0.076 0.000 2.325 39 L HA 0.526 4.838 4.340 -0.047 0.000 0.279 39 L C -0.223 176.650 176.870 0.004 0.000 1.054 39 L CA -0.637 54.183 54.840 -0.033 0.000 0.804 39 L CB 1.039 43.075 42.059 -0.039 0.000 1.200 39 L HN 0.133 nan 8.230 nan 0.000 0.436 40 L N 2.976 124.223 121.223 0.040 0.000 2.370 40 L HA 0.578 4.890 4.340 -0.047 0.000 0.266 40 L C -0.598 176.317 176.870 0.076 0.000 1.002 40 L CA -0.785 54.081 54.840 0.043 0.000 0.818 40 L CB 2.328 44.400 42.059 0.022 0.000 1.325 40 L HN 0.505 nan 8.230 nan 0.000 0.418 41 K N 1.928 122.336 120.400 0.013 0.000 2.413 41 K HA 0.343 4.635 4.320 -0.047 0.000 0.257 41 K C -0.263 176.255 176.600 -0.137 0.000 0.946 41 K CA -0.460 55.748 56.287 -0.131 0.000 0.823 41 K CB 0.857 33.309 32.500 -0.080 0.000 1.109 41 K HN 0.662 nan 8.250 nan 0.000 0.427 42 N N 3.044 121.635 118.700 -0.181 0.000 2.710 42 N HA -0.248 4.464 4.740 -0.047 0.000 0.249 42 N C 0.221 175.700 175.510 -0.051 0.000 1.059 42 N CA 1.045 54.033 53.050 -0.103 0.000 0.720 42 N CB -0.827 37.599 38.487 -0.101 0.000 0.983 42 N HN 1.031 nan 8.380 nan 0.000 0.544 43 G N -1.029 107.751 108.800 -0.034 0.000 2.137 43 G HA2 -0.287 3.645 3.960 -0.047 0.000 0.237 43 G HA3 -0.287 3.645 3.960 -0.047 0.000 0.237 43 G C -0.423 174.468 174.900 -0.015 0.000 1.002 43 G CA 0.406 45.496 45.100 -0.017 0.000 0.702 43 G HN 0.554 nan 8.290 nan 0.000 0.515 44 E N -0.891 119.299 120.200 -0.015 0.000 2.321 44 E HA 0.341 4.663 4.350 -0.047 0.000 0.278 44 E C 0.066 176.664 176.600 -0.003 0.000 0.902 44 E CA -1.079 55.316 56.400 -0.010 0.000 0.758 44 E CB 1.700 31.393 29.700 -0.011 0.000 1.213 44 E HN 0.321 nan 8.360 nan 0.000 0.426 45 R N 3.852 124.350 120.500 -0.003 0.000 2.446 45 R HA 0.083 4.395 4.340 -0.047 0.000 0.314 45 R C -0.397 175.908 176.300 0.009 0.000 1.003 45 R CA -0.023 56.076 56.100 -0.002 0.000 1.018 45 R CB 0.036 30.329 30.300 -0.010 0.000 0.945 45 R HN 0.494 nan 8.270 nan 0.000 0.419 46 I N 5.519 126.101 120.570 0.020 0.000 2.587 46 I HA -0.085 4.057 4.170 -0.047 0.000 0.284 46 I C 1.216 177.342 176.117 0.015 0.000 1.134 46 I CA 0.406 61.724 61.300 0.030 0.000 1.410 46 I CB 1.057 39.086 38.000 0.047 0.000 1.392 46 I HN 0.763 nan 8.210 nan 0.000 0.545 47 E N 5.061 125.270 120.200 0.016 0.000 2.122 47 E HA -0.041 4.281 4.350 -0.047 0.000 0.190 47 E C 0.165 176.770 176.600 0.009 0.000 0.977 47 E CA 0.660 57.066 56.400 0.010 0.000 0.820 47 E CB 0.113 29.819 29.700 0.010 0.000 0.770 47 E HN 0.514 nan 8.360 nan 0.000 0.462 48 K N 1.882 122.288 120.400 0.010 0.000 2.220 48 K HA 0.230 4.522 4.320 -0.047 0.000 0.283 48 K C -1.137 175.457 176.600 -0.010 0.000 1.098 48 K CA -0.028 56.262 56.287 0.004 0.000 0.928 48 K CB 0.967 33.474 32.500 0.013 0.000 1.214 48 K HN -0.142 nan 8.250 nan 0.000 0.442 49 V N 3.108 123.005 119.914 -0.027 0.000 2.559 49 V HA 0.107 4.199 4.120 -0.047 0.000 0.289 49 V C -0.082 175.935 176.094 -0.128 0.000 1.036 49 V CA -0.937 61.323 62.300 -0.066 0.000 0.887 49 V CB 1.334 33.153 31.823 -0.006 0.000 1.022 49 V HN 0.664 nan 8.190 nan 0.000 0.442 50 E N 2.797 122.776 120.200 -0.368 0.000 2.405 50 E HA 0.600 4.922 4.350 -0.047 0.000 0.253 50 E C -0.676 175.569 176.600 -0.593 0.000 1.257 50 E CA -0.380 55.711 56.400 -0.516 0.000 0.960 50 E CB 1.111 30.465 29.700 -0.576 0.000 1.077 50 E HN 0.949 nan 8.360 nan 0.000 0.512 51 H N -2.923 115.889 119.070 -0.430 0.000 3.014 51 H HA 0.324 4.853 4.556 -0.046 0.000 0.337 51 H C -0.988 174.250 175.328 -0.150 0.000 1.320 51 H CA -0.895 54.891 56.048 -0.437 0.000 1.128 51 H CB 0.478 29.680 29.762 -0.934 0.000 1.862 51 H HN 0.397 nan 8.280 nan 0.000 0.536 52 S N 0.377 116.161 115.700 0.141 0.000 2.655 52 S HA 0.264 4.706 4.470 -0.047 0.000 0.265 52 S C -0.437 174.288 174.600 0.207 0.000 1.240 52 S CA -0.749 57.550 58.200 0.165 0.000 0.986 52 S CB 0.523 63.830 63.200 0.178 0.000 0.985 52 S HN 0.663 nan 8.310 nan 0.000 0.562 53 D N 0.842 121.317 120.400 0.126 0.000 2.302 53 D HA 0.238 4.850 4.640 -0.047 0.000 0.248 53 D C 0.121 176.468 176.300 0.079 0.000 1.094 53 D CA -0.392 53.672 54.000 0.107 0.000 0.897 53 D CB 0.672 41.510 40.800 0.063 0.000 1.200 53 D HN 0.438 nan 8.370 nan 0.000 0.429 54 L N 1.735 123.003 121.223 0.075 0.000 2.543 54 L HA 0.092 4.404 4.340 -0.047 0.000 0.285 54 L C 0.286 177.165 176.870 0.015 0.000 1.236 54 L CA 1.133 56.011 54.840 0.063 0.000 0.871 54 L CB 0.448 42.555 42.059 0.081 0.000 1.121 54 L HN 0.386 nan 8.230 nan 0.000 0.501 55 S N 2.799 118.420 115.700 -0.132 0.000 2.643 55 S HA 0.810 5.252 4.470 -0.047 0.000 0.270 55 S C -1.191 173.104 174.600 -0.510 0.000 1.166 55 S CA -0.459 57.512 58.200 -0.382 0.000 0.815 55 S CB 0.700 63.561 63.200 -0.566 0.000 1.139 55 S HN 0.532 nan 8.310 nan 0.000 0.472 56 F N -0.492 119.188 119.950 -0.451 0.000 2.675 56 F HA 0.889 5.394 4.527 -0.036 0.000 0.324 56 F C 0.163 175.932 175.800 -0.051 0.000 1.106 56 F CA -0.929 56.853 58.000 -0.363 0.000 0.970 56 F CB 0.797 39.479 39.000 -0.530 0.000 1.385 56 F HN 0.436 nan 8.300 nan 0.000 0.489 57 S N -0.311 115.505 115.700 0.193 0.000 2.590 57 S HA 0.301 4.743 4.470 -0.047 0.000 0.282 57 S C 0.822 175.381 174.600 -0.068 0.000 1.136 57 S CA -0.693 57.569 58.200 0.103 0.000 1.030 57 S CB 1.035 64.296 63.200 0.102 0.000 1.195 57 S HN 0.713 nan 8.310 nan 0.000 0.506 58 K N 0.753 121.077 120.400 -0.126 0.000 2.366 58 K HA -0.043 4.249 4.320 -0.047 0.000 0.198 58 K C 0.466 176.854 176.600 -0.355 0.000 1.044 58 K CA 1.113 57.247 56.287 -0.254 0.000 0.973 58 K CB -0.022 32.380 32.500 -0.163 0.000 0.767 58 K HN 0.546 nan 8.250 nan 0.000 0.475 59 D N -2.040 118.238 120.400 -0.204 0.000 2.340 59 D HA -0.065 4.547 4.640 -0.047 0.000 0.217 59 D C -0.101 176.203 176.300 0.006 0.000 1.081 59 D CA -0.162 53.770 54.000 -0.114 0.000 0.842 59 D CB -0.355 40.441 40.800 -0.008 0.000 0.934 59 D HN 0.351 nan 8.370 nan 0.000 0.511 60 W N 0.446 121.720 121.300 -0.043 0.000 1.446 60 W HA -0.308 4.332 4.660 -0.034 0.000 0.238 60 W C 0.711 177.007 176.519 -0.371 0.000 0.976 60 W CA 0.574 57.781 57.345 -0.230 0.000 0.404 60 W CB -2.264 26.992 29.460 -0.339 0.000 1.980 60 W HN 0.177 nan 8.180 nan 0.000 1.274 61 S N 1.133 116.832 115.700 -0.003 0.000 2.566 61 S HA 0.356 4.798 4.470 -0.047 0.000 0.280 61 S C -0.115 174.316 174.600 -0.281 0.000 1.343 61 S CA -0.182 57.978 58.200 -0.066 0.000 1.036 61 S CB 0.550 63.760 63.200 0.016 0.000 0.866 61 S HN 0.098 nan 8.310 nan 0.000 0.526 62 F N 1.517 121.211 119.950 -0.426 0.000 2.380 62 F HA 0.621 5.121 4.527 -0.044 0.000 0.321 62 F C 0.183 175.694 175.800 -0.482 0.000 1.103 62 F CA -0.574 57.065 58.000 -0.601 0.000 1.067 62 F CB 1.032 39.443 39.000 -0.982 0.000 1.265 62 F HN 0.773 nan 8.300 nan 0.000 0.517 63 Y N -0.447 119.896 120.300 0.072 0.000 2.544 63 Y HA 0.811 5.332 4.550 -0.048 0.000 0.342 63 Y C -2.126 173.942 175.900 0.279 0.000 1.062 63 Y CA -1.932 56.272 58.100 0.172 0.000 1.023 63 Y CB 1.127 39.642 38.460 0.091 0.000 1.308 63 Y HN 0.510 nan 8.280 nan 0.000 0.457 64 L N 3.849 125.375 121.223 0.505 0.000 2.482 64 L HA 0.462 4.774 4.340 -0.047 0.000 0.263 64 L C -1.703 175.404 176.870 0.395 0.000 0.957 64 L CA -1.023 54.032 54.840 0.359 0.000 0.836 64 L CB 2.498 44.704 42.059 0.246 0.000 1.324 64 L HN 0.773 nan 8.230 nan 0.000 0.406 65 L N 3.163 124.588 121.223 0.338 0.000 2.282 65 L HA 0.480 4.792 4.340 -0.047 0.000 0.288 65 L C -1.358 175.613 176.870 0.167 0.000 1.033 65 L CA 0.162 55.222 54.840 0.367 0.000 0.807 65 L CB 0.844 43.107 42.059 0.340 0.000 1.209 65 L HN 0.278 nan 8.230 nan 0.000 0.423 66 Y N 5.865 126.306 120.300 0.236 0.000 2.335 66 Y HA 0.562 5.083 4.550 -0.048 0.000 0.338 66 Y C -0.626 175.329 175.900 0.092 0.000 0.977 66 Y CA -0.251 57.919 58.100 0.117 0.000 1.114 66 Y CB 1.235 39.717 38.460 0.036 0.000 1.182 66 Y HN 0.607 nan 8.280 nan 0.000 0.463 67 Y N -0.306 120.062 120.300 0.114 0.000 2.588 67 Y HA 0.851 5.373 4.550 -0.048 0.000 0.343 67 Y C -0.996 174.958 175.900 0.091 0.000 1.065 67 Y CA -1.300 56.820 58.100 0.034 0.000 1.038 67 Y CB 2.073 40.534 38.460 0.001 0.000 1.297 67 Y HN 0.451 nan 8.280 nan 0.000 0.467 68 T N 1.120 115.803 114.554 0.215 0.000 3.012 68 T HA 0.211 4.533 4.350 -0.047 0.000 0.330 68 T C -1.610 173.136 174.700 0.077 0.000 1.321 68 T CA -0.666 61.523 62.100 0.148 0.000 1.067 68 T CB 1.488 70.344 68.868 -0.020 0.000 1.235 68 T HN 0.898 nan 8.240 nan 0.000 0.479 69 E N 3.027 123.171 120.200 -0.095 0.000 2.413 69 E HA 0.530 4.852 4.350 -0.047 0.000 0.263 69 E C -0.615 175.926 176.600 -0.099 0.000 1.015 69 E CA -0.104 55.972 56.400 -0.540 0.000 0.916 69 E CB 0.409 29.739 29.700 -0.617 0.000 0.947 69 E HN 0.503 nan 8.360 nan 0.000 0.440 70 F N -0.218 119.494 119.950 -0.397 0.000 2.741 70 F HA 0.492 4.991 4.527 -0.046 0.000 0.311 70 F C -1.516 174.137 175.800 -0.245 0.000 1.149 70 F CA -0.987 56.844 58.000 -0.282 0.000 0.930 70 F CB 1.729 40.500 39.000 -0.382 0.000 1.312 70 F HN 0.137 nan 8.300 nan 0.000 0.450 71 T N 2.943 117.140 114.554 -0.595 0.000 2.847 71 T HA 0.442 4.764 4.350 -0.047 0.000 0.291 71 T C -2.870 171.497 174.700 -0.555 0.000 0.998 71 T CA -1.277 60.452 62.100 -0.618 0.000 0.967 71 T CB 1.624 70.334 68.868 -0.263 0.000 0.954 71 T HN 0.343 nan 8.240 nan 0.000 0.441 72 P HA 0.323 nan 4.420 nan 0.000 0.271 72 P C -0.115 177.197 177.300 0.021 0.000 1.216 72 P CA -0.232 62.746 63.100 -0.204 0.000 0.776 72 P CB 0.587 32.246 31.700 -0.068 0.000 0.881 73 T N -2.304 112.350 114.554 0.167 0.000 2.864 73 T HA 0.279 4.601 4.350 -0.047 0.000 0.289 73 T C 0.799 175.580 174.700 0.135 0.000 1.082 73 T CA -0.654 61.514 62.100 0.114 0.000 1.009 73 T CB 1.480 70.401 68.868 0.089 0.000 1.234 73 T HN 0.375 nan 8.240 nan 0.000 0.526 74 E N -0.357 119.893 120.200 0.083 0.000 2.347 74 E HA 0.020 4.342 4.350 -0.047 0.000 0.196 74 E C 1.281 177.919 176.600 0.064 0.000 1.008 74 E CA 0.700 57.140 56.400 0.067 0.000 0.852 74 E CB 0.110 29.834 29.700 0.040 0.000 0.783 74 E HN 0.591 nan 8.360 nan 0.000 0.505 75 K N -0.147 120.293 120.400 0.066 0.000 2.474 75 K HA 0.078 4.370 4.320 -0.047 0.000 0.204 75 K C -0.330 176.292 176.600 0.036 0.000 1.220 75 K CA -0.265 56.047 56.287 0.043 0.000 0.966 75 K CB 0.808 33.322 32.500 0.024 0.000 1.049 75 K HN -0.033 nan 8.250 nan 0.000 0.554 76 D N 2.942 123.374 120.400 0.053 0.000 2.458 76 D HA -0.008 4.604 4.640 -0.047 0.000 0.243 76 D C -0.436 175.857 176.300 -0.012 0.000 1.146 76 D CA 0.768 54.743 54.000 -0.042 0.000 0.877 76 D CB 0.871 41.634 40.800 -0.062 0.000 1.176 76 D HN 0.111 nan 8.370 nan 0.000 0.461 77 E N 1.839 121.970 120.200 -0.115 0.000 2.133 77 E HA 0.269 4.591 4.350 -0.047 0.000 0.274 77 E C -0.749 175.797 176.600 -0.091 0.000 0.930 77 E CA -0.598 55.807 56.400 0.008 0.000 0.770 77 E CB 1.103 30.813 29.700 0.017 0.000 1.104 77 E HN 0.341 nan 8.360 nan 0.000 0.403 78 Y N 1.099 121.573 120.300 0.290 0.000 2.387 78 Y HA 0.636 5.158 4.550 -0.047 0.000 0.336 78 Y C 0.307 176.329 175.900 0.204 0.000 1.067 78 Y CA -0.671 57.565 58.100 0.225 0.000 1.114 78 Y CB 1.937 40.526 38.460 0.214 0.000 1.208 78 Y HN 0.572 nan 8.280 nan 0.000 0.458 79 A N 0.965 123.934 122.820 0.249 0.000 2.564 79 A HA 0.777 5.069 4.320 -0.047 0.000 0.288 79 A C -1.738 175.905 177.584 0.098 0.000 1.164 79 A CA -0.731 51.405 52.037 0.166 0.000 0.712 79 A CB 1.376 20.439 19.000 0.104 0.000 1.303 79 A HN 0.812 nan 8.150 nan 0.000 0.418 80 c N 0.357 118.996 118.600 0.065 0.000 2.481 80 c HA 0.784 5.326 4.570 -0.047 0.000 0.324 80 c C -0.273 173.808 174.090 -0.016 0.000 1.170 80 c CA -0.486 55.849 56.329 0.011 0.000 1.361 80 c CB 0.488 43.008 42.510 0.018 0.000 1.977 80 c HN 0.903 nan 8.230 nan 0.000 0.459 81 R N 4.479 124.945 120.500 -0.056 0.000 2.295 81 R HA 0.777 5.089 4.340 -0.047 0.000 0.324 81 R C -1.523 174.708 176.300 -0.116 0.000 0.968 81 R CA -0.274 55.786 56.100 -0.067 0.000 0.837 81 R CB 1.240 31.504 30.300 -0.061 0.000 1.133 81 R HN 0.648 nan 8.270 nan 0.000 0.450 82 V N 4.729 124.584 119.914 -0.099 0.000 2.531 82 V HA 0.349 4.441 4.120 -0.047 0.000 0.301 82 V C -0.689 175.349 176.094 -0.092 0.000 1.034 82 V CA -0.952 61.268 62.300 -0.133 0.000 0.865 82 V CB 1.818 33.557 31.823 -0.139 0.000 0.995 82 V HN 0.731 nan 8.190 nan 0.000 0.424 83 N N 2.980 121.621 118.700 -0.099 0.000 2.314 83 N HA 0.511 5.223 4.740 -0.047 0.000 0.304 83 N C -1.297 174.204 175.510 -0.015 0.000 1.073 83 N CA -0.352 52.666 53.050 -0.052 0.000 0.822 83 N CB 1.730 40.182 38.487 -0.058 0.000 1.280 83 N HN 0.905 nan 8.380 nan 0.000 0.489 84 H N 1.700 120.706 119.070 -0.106 0.000 3.008 84 H HA 0.198 4.724 4.556 -0.050 0.000 0.354 84 H C 0.249 175.552 175.328 -0.041 0.000 1.252 84 H CA -0.551 55.440 56.048 -0.096 0.000 1.117 84 H CB 1.919 31.615 29.762 -0.111 0.000 1.857 84 H HN 0.246 nan 8.280 nan 0.000 0.547 85 V N 2.172 121.790 119.914 -0.492 0.000 2.332 85 V HA -0.248 3.844 4.120 -0.047 0.000 0.248 85 V C 2.292 178.363 176.094 -0.040 0.000 1.055 85 V CA 3.100 65.257 62.300 -0.240 0.000 1.038 85 V CB -0.634 31.027 31.823 -0.270 0.000 0.651 85 V HN 0.950 nan 8.190 nan 0.000 0.450 86 T N -1.820 112.809 114.554 0.125 0.000 3.098 86 T HA 0.013 4.335 4.350 -0.047 0.000 0.266 86 T C 0.622 175.393 174.700 0.117 0.000 1.145 86 T CA 0.481 62.688 62.100 0.179 0.000 1.092 86 T CB -0.581 68.463 68.868 0.293 0.000 0.908 86 T HN 0.369 nan 8.240 nan 0.000 0.526 87 L N 2.727 124.006 121.223 0.093 0.000 2.264 87 L HA 0.320 4.632 4.340 -0.047 0.000 0.287 87 L C 1.486 178.370 176.870 0.024 0.000 1.039 87 L CA -0.676 54.197 54.840 0.055 0.000 0.829 87 L CB 1.274 43.363 42.059 0.051 0.000 1.211 87 L HN 0.239 nan 8.230 nan 0.000 0.427 88 S N 1.809 117.522 115.700 0.022 0.000 2.488 88 S HA -0.166 4.276 4.470 -0.047 0.000 0.246 88 S C 0.520 175.122 174.600 0.004 0.000 0.992 88 S CA 0.663 58.870 58.200 0.011 0.000 0.963 88 S CB -0.373 62.835 63.200 0.013 0.000 0.754 88 S HN 0.797 nan 8.310 nan 0.000 0.519 89 Q N -1.539 118.264 119.800 0.004 0.000 2.849 89 Q HA 0.343 4.655 4.340 -0.047 0.000 0.267 89 Q C -3.670 172.327 176.000 -0.005 0.000 0.957 89 Q CA -1.741 54.059 55.803 -0.003 0.000 0.856 89 Q CB -0.113 28.624 28.738 -0.003 0.000 1.740 89 Q HN -0.007 nan 8.270 nan 0.000 0.441 90 P HA -0.001 nan 4.420 nan 0.000 0.266 90 P C -1.136 176.156 177.300 -0.013 0.000 1.186 90 P CA 0.296 63.384 63.100 -0.021 0.000 0.767 90 P CB 0.410 32.093 31.700 -0.027 0.000 0.820 91 K N 2.955 123.346 120.400 -0.016 0.000 2.182 91 K HA 0.489 4.781 4.320 -0.047 0.000 0.262 91 K C -0.791 175.805 176.600 -0.005 0.000 0.957 91 K CA -0.573 55.710 56.287 -0.006 0.000 0.842 91 K CB 0.685 33.184 32.500 -0.001 0.000 1.099 91 K HN 0.370 nan 8.250 nan 0.000 0.438 92 I N 4.928 125.502 120.570 0.007 0.000 2.355 92 I HA 0.231 4.373 4.170 -0.047 0.000 0.288 92 I C -0.779 175.358 176.117 0.034 0.000 0.999 92 I CA -1.178 60.131 61.300 0.016 0.000 1.163 92 I CB 1.710 39.719 38.000 0.015 0.000 1.316 92 I HN 0.251 nan 8.210 nan 0.000 0.454 93 V N 6.561 126.503 119.914 0.048 0.000 2.334 93 V HA 0.286 4.378 4.120 -0.047 0.000 0.281 93 V C 0.240 176.400 176.094 0.111 0.000 1.016 93 V CA -0.950 61.395 62.300 0.076 0.000 0.832 93 V CB 1.108 32.982 31.823 0.085 0.000 0.999 93 V HN 0.663 nan 8.190 nan 0.000 0.439 94 K N 3.314 123.781 120.400 0.113 0.000 2.326 94 K HA 0.178 4.470 4.320 -0.047 0.000 0.275 94 K C -0.384 176.352 176.600 0.225 0.000 1.018 94 K CA -0.400 55.980 56.287 0.156 0.000 0.962 94 K CB 1.089 33.651 32.500 0.105 0.000 0.953 94 K HN 0.711 nan 8.250 nan 0.000 0.475 95 W N 4.246 125.611 121.300 0.109 0.000 2.304 95 W HA 0.045 4.676 4.660 -0.047 0.000 0.313 95 W C -0.503 176.091 176.519 0.125 0.000 1.323 95 W CA -0.213 57.203 57.345 0.119 0.000 1.223 95 W CB 0.382 29.918 29.460 0.126 0.000 1.237 95 W HN 0.452 nan 8.180 nan 0.000 0.535 96 D N 5.464 125.660 120.400 -0.340 0.000 2.256 96 D HA 0.216 4.828 4.640 -0.047 0.000 0.240 96 D C 1.271 177.107 176.300 -0.774 0.000 1.062 96 D CA -0.339 53.362 54.000 -0.498 0.000 0.832 96 D CB 1.269 41.967 40.800 -0.170 0.000 1.135 96 D HN 0.611 nan 8.370 nan 0.000 0.484 97 R N 2.187 122.157 120.500 -0.883 0.000 2.096 97 R HA -0.124 4.188 4.340 -0.047 0.000 0.240 97 R C 0.844 177.074 176.300 -0.117 0.000 1.139 97 R CA 0.948 56.726 56.100 -0.537 0.000 0.952 97 R CB -0.092 29.998 30.300 -0.350 0.000 0.854 97 R HN 0.539 nan 8.270 nan 0.000 0.436 98 D N 0.000 120.334 120.400 -0.110 0.000 6.856 98 D HA 0.000 4.612 4.640 -0.047 0.000 0.175 98 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 98 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683