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 2oct_1_A DATA FIRST_RESID 2 DATA SEQUENCE MSGAPSATQP ATAETQHIAD QVRSQLEEKY NKKFPVFKAV SFKSQVVAGT DATA SEQUENCE NYFIKVHVGD EDFVHLRVFQ SLPHENKSLT LSNYQTNKAK HDELTYF 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.316 176.300 0.026 0.000 1.140 2 M CA 0.000 55.314 55.300 0.024 0.000 0.988 2 M CB 0.000 32.616 32.600 0.027 0.000 1.302 3 S N 0.703 116.417 115.700 0.024 0.000 3.579 3 S HA -0.103 4.371 4.470 0.006 0.000 0.295 3 S C 1.198 175.817 174.600 0.032 0.000 1.617 3 S CA 1.951 60.167 58.200 0.026 0.000 1.318 3 S CB 0.040 63.251 63.200 0.019 0.000 0.570 3 S HN 0.929 nan 8.310 nan 0.000 0.346 4 G N -0.040 108.782 108.800 0.035 0.000 3.192 4 G HA2 0.527 4.491 3.960 0.006 0.000 0.239 4 G HA3 0.527 4.491 3.960 0.006 0.000 0.239 4 G C 0.160 175.080 174.900 0.032 0.000 1.084 4 G CA 0.595 45.721 45.100 0.043 0.000 0.784 4 G HN 1.045 nan 8.290 nan 0.000 0.540 5 A N 1.338 124.173 122.820 0.025 0.000 2.462 5 A HA 0.566 4.889 4.320 0.006 0.000 0.243 5 A C -2.128 175.465 177.584 0.014 0.000 1.076 5 A CA -0.773 51.274 52.037 0.017 0.000 0.773 5 A CB 0.100 19.108 19.000 0.012 0.000 1.010 5 A HN 0.143 nan 8.150 nan 0.000 0.493 6 P HA 0.142 nan 4.420 nan 0.000 0.268 6 P C 0.401 177.699 177.300 -0.004 0.000 1.204 6 P CA -0.029 63.076 63.100 0.008 0.000 0.768 6 P CB 0.672 32.374 31.700 0.004 0.000 0.842 7 S N 2.400 118.096 115.700 -0.007 0.000 2.592 7 S HA 0.363 4.837 4.470 0.006 0.000 0.256 7 S C 0.491 175.054 174.600 -0.061 0.000 1.369 7 S CA -0.392 57.789 58.200 -0.032 0.000 0.984 7 S CB -0.004 63.170 63.200 -0.043 0.000 0.919 7 S HN 0.596 nan 8.310 nan 0.000 0.576 8 A N 0.896 123.669 122.820 -0.078 0.000 2.327 8 A HA 0.492 4.816 4.320 0.006 0.000 0.255 8 A C 0.719 178.210 177.584 -0.155 0.000 1.099 8 A CA -0.387 51.593 52.037 -0.094 0.000 0.801 8 A CB -0.664 18.288 19.000 -0.081 0.000 1.062 8 A HN 0.883 nan 8.150 nan 0.000 0.496 9 T N 2.036 116.500 114.554 -0.150 0.000 2.870 9 T HA 0.331 4.685 4.350 0.006 0.000 0.300 9 T C -0.037 174.493 174.700 -0.283 0.000 0.989 9 T CA 0.461 62.435 62.100 -0.211 0.000 1.139 9 T CB 0.108 68.894 68.868 -0.136 0.000 0.920 9 T HN 0.571 nan 8.240 nan 0.000 0.537 10 Q N 3.568 123.069 119.800 -0.497 0.000 2.342 10 Q HA 0.378 4.721 4.340 0.006 0.000 0.267 10 Q C -2.408 173.361 176.000 -0.385 0.000 1.038 10 Q CA -2.384 53.092 55.803 -0.546 0.000 0.832 10 Q CB 1.868 30.003 28.738 -1.005 0.000 1.323 10 Q HN 0.394 nan 8.270 nan 0.000 0.448 11 P HA 0.036 nan 4.420 nan 0.000 0.271 11 P C -0.911 176.459 177.300 0.117 0.000 1.218 11 P CA -0.072 63.010 63.100 -0.031 0.000 0.780 11 P CB 0.600 32.289 31.700 -0.019 0.000 0.901 12 A N 2.959 125.869 122.820 0.149 0.000 2.531 12 A HA 0.393 4.717 4.320 0.006 0.000 0.236 12 A C 0.900 178.544 177.584 0.099 0.000 1.062 12 A CA 0.461 52.610 52.037 0.186 0.000 0.760 12 A CB -0.721 18.319 19.000 0.067 0.000 0.995 12 A HN 0.684 nan 8.150 nan 0.000 0.501 13 T N -1.470 113.116 114.554 0.053 0.000 2.938 13 T HA 0.636 4.989 4.350 0.006 0.000 0.285 13 T C 1.266 175.882 174.700 -0.139 0.000 1.028 13 T CA -0.083 61.999 62.100 -0.031 0.000 1.005 13 T CB 1.311 70.161 68.868 -0.031 0.000 1.157 13 T HN 1.330 nan 8.240 nan 0.000 0.550 14 A N 0.170 122.874 122.820 -0.193 0.000 1.948 14 A HA -0.107 4.217 4.320 0.006 0.000 0.220 14 A C 2.245 179.407 177.584 -0.702 0.000 1.177 14 A CA 1.578 53.372 52.037 -0.405 0.000 0.636 14 A CB -1.025 17.755 19.000 -0.365 0.000 0.815 14 A HN 0.842 nan 8.150 nan 0.000 0.449 15 E N -0.331 119.601 120.200 -0.447 0.000 2.106 15 E HA -0.108 4.246 4.350 0.006 0.000 0.192 15 E C 2.195 178.630 176.600 -0.276 0.000 0.984 15 E CA 1.644 57.840 56.400 -0.340 0.000 0.806 15 E CB -0.623 28.956 29.700 -0.202 0.000 0.750 15 E HN 0.663 nan 8.360 nan 0.000 0.458 16 T N 0.841 115.215 114.554 -0.300 0.000 2.746 16 T HA -0.205 4.149 4.350 0.006 0.000 0.267 16 T C 1.882 176.496 174.700 -0.143 0.000 1.039 16 T CA 1.596 63.530 62.100 -0.276 0.000 1.142 16 T CB -0.174 68.546 68.868 -0.247 0.000 0.866 16 T HN 0.075 nan 8.240 nan 0.000 0.444 17 Q N 0.538 120.259 119.800 -0.132 0.000 2.084 17 Q HA -0.163 4.180 4.340 0.006 0.000 0.202 17 Q C 2.020 178.078 176.000 0.096 0.000 0.978 17 Q CA 1.578 57.363 55.803 -0.029 0.000 0.844 17 Q CB -0.388 28.336 28.738 -0.022 0.000 0.898 17 Q HN 0.601 nan 8.270 nan 0.000 0.426 18 H N -0.154 118.901 119.070 -0.025 0.000 2.387 18 H HA -0.103 4.455 4.556 0.004 0.000 0.299 18 H C 1.989 177.309 175.328 -0.013 0.000 1.099 18 H CA 1.594 57.632 56.048 -0.017 0.000 1.315 18 H CB -0.428 29.317 29.762 -0.028 0.000 1.380 18 H HN 0.326 nan 8.280 nan 0.000 0.513 19 I N 0.231 120.846 120.570 0.074 0.000 2.179 19 I HA -0.249 3.925 4.170 0.006 0.000 0.242 19 I C 2.695 178.857 176.117 0.074 0.000 1.088 19 I CA 1.046 62.367 61.300 0.034 0.000 1.357 19 I CB -0.399 37.579 38.000 -0.036 0.000 1.051 19 I HN 0.211 nan 8.210 nan 0.000 0.409 20 A N 0.697 123.568 122.820 0.085 0.000 1.908 20 A HA -0.265 4.059 4.320 0.006 0.000 0.218 20 A C 1.943 179.702 177.584 0.291 0.000 1.181 20 A CA 2.223 54.384 52.037 0.206 0.000 0.627 20 A CB -0.677 18.386 19.000 0.105 0.000 0.818 20 A HN 0.375 nan 8.150 nan 0.000 0.445 21 D N -0.815 119.700 120.400 0.192 0.000 2.149 21 D HA -0.172 4.472 4.640 0.006 0.000 0.198 21 D C 2.011 178.343 176.300 0.054 0.000 0.990 21 D CA 1.479 55.553 54.000 0.124 0.000 0.839 21 D CB -0.381 40.474 40.800 0.092 0.000 0.948 21 D HN 0.652 nan 8.370 nan 0.000 0.460 22 Q N 0.088 119.922 119.800 0.057 0.000 2.297 22 Q HA -0.057 4.286 4.340 0.006 0.000 0.204 22 Q C 1.842 177.851 176.000 0.016 0.000 0.962 22 Q CA 0.635 56.451 55.803 0.021 0.000 0.879 22 Q CB 0.466 29.215 28.738 0.019 0.000 0.947 22 Q HN 0.300 nan 8.270 nan 0.000 0.462 23 V N -3.434 116.507 119.914 0.045 0.000 3.578 23 V HA 0.161 4.285 4.120 0.006 0.000 0.290 23 V C 1.823 177.901 176.094 -0.026 0.000 1.376 23 V CA 0.190 62.511 62.300 0.034 0.000 1.083 23 V CB -0.016 31.853 31.823 0.077 0.000 0.911 23 V HN 0.155 nan 8.190 nan 0.000 0.433 24 R N 1.185 121.601 120.500 -0.140 0.000 2.083 24 R HA -0.147 4.197 4.340 0.006 0.000 0.237 24 R C 2.300 178.417 176.300 -0.305 0.000 1.137 24 R CA 2.196 57.978 56.100 -0.530 0.000 0.951 24 R CB -0.384 29.500 30.300 -0.693 0.000 0.851 24 R HN 0.566 nan 8.270 nan 0.000 0.434 25 S N 0.459 116.061 115.700 -0.164 0.000 2.383 25 S HA -0.169 4.305 4.470 0.006 0.000 0.227 25 S C 1.758 176.327 174.600 -0.052 0.000 1.026 25 S CA 1.078 59.216 58.200 -0.102 0.000 0.981 25 S CB -0.132 63.027 63.200 -0.069 0.000 0.818 25 S HN 0.425 nan 8.310 nan 0.000 0.472 26 Q N 0.220 120.002 119.800 -0.030 0.000 2.050 26 Q HA -0.143 4.200 4.340 0.006 0.000 0.202 26 Q C 2.182 178.210 176.000 0.047 0.000 0.980 26 Q CA 1.243 57.053 55.803 0.012 0.000 0.840 26 Q CB -0.190 28.562 28.738 0.024 0.000 0.898 26 Q HN 0.399 nan 8.270 nan 0.000 0.424 27 L N 1.186 122.444 121.223 0.058 0.000 2.056 27 L HA -0.136 4.208 4.340 0.006 0.000 0.207 27 L C 1.770 178.759 176.870 0.197 0.000 1.078 27 L CA 1.828 56.767 54.840 0.165 0.000 0.749 27 L CB -0.369 41.813 42.059 0.206 0.000 0.901 27 L HN 0.205 nan 8.230 nan 0.000 0.433 28 E N -0.653 119.589 120.200 0.070 0.000 2.267 28 E HA -0.298 4.056 4.350 0.006 0.000 0.197 28 E C 1.923 178.509 176.600 -0.024 0.000 0.998 28 E CA 1.147 57.505 56.400 -0.069 0.000 0.830 28 E CB -0.042 29.570 29.700 -0.146 0.000 0.751 28 E HN 0.684 nan 8.360 nan 0.000 0.491 29 E N 1.189 121.403 120.200 0.023 0.000 2.072 29 E HA -0.224 4.130 4.350 0.006 0.000 0.191 29 E C 1.609 178.251 176.600 0.070 0.000 0.985 29 E CA 0.967 57.384 56.400 0.028 0.000 0.801 29 E CB 0.216 29.931 29.700 0.025 0.000 0.750 29 E HN -0.086 nan 8.360 nan 0.000 0.452 30 K N 0.407 120.888 120.400 0.136 0.000 2.001 30 K HA -0.185 4.139 4.320 0.006 0.000 0.214 30 K C 1.889 178.590 176.600 0.168 0.000 1.050 30 K CA 1.585 57.970 56.287 0.164 0.000 0.934 30 K CB -0.957 31.698 32.500 0.257 0.000 0.718 30 K HN 0.351 nan 8.250 nan 0.000 0.443 31 Y N 0.278 120.570 120.300 -0.012 0.000 2.529 31 Y HA 0.034 4.589 4.550 0.007 0.000 0.290 31 Y C 0.766 176.609 175.900 -0.095 0.000 1.177 31 Y CA -0.043 58.027 58.100 -0.050 0.000 1.305 31 Y CB -0.670 37.725 38.460 -0.108 0.000 1.047 31 Y HN 0.273 nan 8.280 nan 0.000 0.522 32 N N 0.103 118.839 118.700 0.060 0.000 2.828 32 N HA -0.244 4.500 4.740 0.006 0.000 0.248 32 N C -0.753 174.727 175.510 -0.050 0.000 1.044 32 N CA 1.473 54.523 53.050 -0.001 0.000 0.851 32 N CB -0.831 37.658 38.487 0.004 0.000 1.136 32 N HN 0.564 nan 8.380 nan 0.000 0.572 33 K N -1.290 119.037 120.400 -0.122 0.000 2.536 33 K HA 0.477 4.801 4.320 0.006 0.000 0.269 33 K C -0.978 175.406 176.600 -0.360 0.000 0.965 33 K CA -1.133 55.036 56.287 -0.197 0.000 0.860 33 K CB 1.331 33.725 32.500 -0.177 0.000 1.423 33 K HN -0.096 nan 8.250 nan 0.000 0.438 34 K N 1.408 121.649 120.400 -0.265 0.000 2.350 34 K HA 0.203 4.527 4.320 0.006 0.000 0.279 34 K C -0.733 175.675 176.600 -0.319 0.000 1.027 34 K CA -0.238 55.898 56.287 -0.252 0.000 0.969 34 K CB 0.291 32.723 32.500 -0.114 0.000 0.954 34 K HN 0.414 nan 8.250 nan 0.000 0.474 35 F N 3.872 123.762 119.950 -0.100 0.000 2.412 35 F HA 0.089 4.620 4.527 0.008 0.000 0.348 35 F C -0.609 175.189 175.800 -0.004 0.000 1.102 35 F CA -1.537 56.436 58.000 -0.044 0.000 1.196 35 F CB 0.637 39.646 39.000 0.016 0.000 1.144 35 F HN 0.498 nan 8.300 nan 0.000 0.541 36 P HA -0.062 nan 4.420 nan 0.000 0.220 36 P C -0.111 177.269 177.300 0.133 0.000 1.148 36 P CA 1.119 64.288 63.100 0.115 0.000 0.803 36 P CB 0.547 32.300 31.700 0.089 0.000 0.782 37 V N -0.886 119.139 119.914 0.185 0.000 3.049 37 V HA 0.475 4.599 4.120 0.006 0.000 0.309 37 V C -1.237 174.992 176.094 0.225 0.000 1.148 37 V CA -0.538 61.853 62.300 0.153 0.000 0.990 37 V CB 2.753 34.626 31.823 0.083 0.000 1.039 37 V HN -0.149 nan 8.190 nan 0.000 0.430 38 F N 2.979 122.904 119.950 -0.040 0.000 2.946 38 F HA 0.402 4.932 4.527 0.005 0.000 0.399 38 F C -0.376 175.380 175.800 -0.074 0.000 1.269 38 F CA -0.481 57.454 58.000 -0.108 0.000 1.165 38 F CB 0.613 39.560 39.000 -0.088 0.000 2.380 38 F HN 0.367 nan 8.300 nan 0.000 0.589 39 K N 2.543 122.831 120.400 -0.186 0.000 2.293 39 K HA 0.803 5.127 4.320 0.006 0.000 0.267 39 K C -0.149 176.335 176.600 -0.193 0.000 1.010 39 K CA -0.475 55.738 56.287 -0.123 0.000 0.875 39 K CB 1.294 33.755 32.500 -0.064 0.000 1.106 39 K HN 0.417 nan 8.250 nan 0.000 0.450 40 A N 3.509 126.239 122.820 -0.150 0.000 2.477 40 A HA 0.182 4.505 4.320 0.006 0.000 0.246 40 A C 0.636 178.175 177.584 -0.074 0.000 1.078 40 A CA -0.357 51.601 52.037 -0.132 0.000 0.770 40 A CB 0.693 19.640 19.000 -0.088 0.000 1.011 40 A HN 0.642 nan 8.150 nan 0.000 0.494 41 V N 1.682 121.559 119.914 -0.061 0.000 3.013 41 V HA 0.176 4.300 4.120 0.006 0.000 0.238 41 V C 0.857 176.955 176.094 0.006 0.000 1.161 41 V CA 1.529 63.809 62.300 -0.034 0.000 1.170 41 V CB -0.019 31.771 31.823 -0.055 0.000 0.917 41 V HN 1.176 nan 8.190 nan 0.000 0.478 42 S N 0.412 116.132 115.700 0.032 0.000 2.587 42 S HA 0.756 5.230 4.470 0.006 0.000 0.269 42 S C -1.194 173.495 174.600 0.149 0.000 1.154 42 S CA -0.710 57.520 58.200 0.050 0.000 0.824 42 S CB 2.406 65.587 63.200 -0.032 0.000 1.118 42 S HN 0.562 nan 8.310 nan 0.000 0.462 43 F N -1.196 118.726 119.950 -0.046 0.000 2.686 43 F HA 0.849 5.377 4.527 0.002 0.000 0.311 43 F C -1.496 174.285 175.800 -0.031 0.000 1.128 43 F CA -1.049 56.926 58.000 -0.041 0.000 0.946 43 F CB 1.253 40.228 39.000 -0.041 0.000 1.336 43 F HN 0.683 nan 8.300 nan 0.000 0.457 44 K N 1.517 121.955 120.400 0.063 0.000 2.259 44 K HA 0.672 4.996 4.320 0.006 0.000 0.252 44 K C -1.079 175.651 176.600 0.217 0.000 0.936 44 K CA -0.981 55.309 56.287 0.006 0.000 0.810 44 K CB 2.287 34.781 32.500 -0.009 0.000 1.143 44 K HN 0.872 nan 8.250 nan 0.000 0.427 45 S N 1.311 117.124 115.700 0.187 0.000 2.578 45 S HA 0.359 4.833 4.470 0.006 0.000 0.301 45 S C -0.783 173.867 174.600 0.082 0.000 1.091 45 S CA -0.829 57.478 58.200 0.180 0.000 1.032 45 S CB 1.919 65.254 63.200 0.225 0.000 1.064 45 S HN 0.632 nan 8.310 nan 0.000 0.508 46 Q N 1.982 121.817 119.800 0.059 0.000 2.263 46 Q HA 0.455 4.799 4.340 0.006 0.000 0.266 46 Q C -1.735 174.280 176.000 0.026 0.000 1.002 46 Q CA -0.719 55.104 55.803 0.033 0.000 0.790 46 Q CB 1.891 30.639 28.738 0.018 0.000 1.272 46 Q HN 0.693 nan 8.270 nan 0.000 0.435 47 V N 3.851 123.784 119.914 0.031 0.000 2.572 47 V HA 0.220 4.344 4.120 0.006 0.000 0.291 47 V C -0.130 175.984 176.094 0.033 0.000 1.039 47 V CA -0.071 62.248 62.300 0.032 0.000 1.055 47 V CB 1.295 33.142 31.823 0.039 0.000 0.969 47 V HN 0.573 nan 8.190 nan 0.000 0.482 48 V N 4.259 124.189 119.914 0.026 0.000 2.487 48 V HA 0.867 4.991 4.120 0.006 0.000 0.298 48 V C 0.034 176.189 176.094 0.102 0.000 1.028 48 V CA -0.349 61.971 62.300 0.033 0.000 0.860 48 V CB 1.576 33.347 31.823 -0.086 0.000 0.991 48 V HN 1.030 nan 8.190 nan 0.000 0.427 49 A N 3.470 126.418 122.820 0.213 0.000 2.466 49 A HA 0.971 5.295 4.320 0.006 0.000 0.284 49 A C -0.149 177.565 177.584 0.217 0.000 1.049 49 A CA 0.235 52.382 52.037 0.184 0.000 0.760 49 A CB 1.579 20.637 19.000 0.097 0.000 1.274 49 A HN 1.573 nan 8.150 nan 0.000 0.412 50 G N 0.011 108.922 108.800 0.185 0.000 2.335 50 G HA2 0.588 4.552 3.960 0.006 0.000 0.291 50 G HA3 0.588 4.552 3.960 0.006 0.000 0.291 50 G C -1.057 173.753 174.900 -0.150 0.000 1.261 50 G CA 0.108 45.114 45.100 -0.156 0.000 0.871 50 G HN 0.960 nan 8.290 nan 0.000 0.491 51 T N 1.674 115.967 114.554 -0.436 0.000 2.812 51 T HA 0.556 4.909 4.350 0.006 0.000 0.282 51 T C -0.444 173.999 174.700 -0.429 0.000 0.990 51 T CA -0.621 61.237 62.100 -0.403 0.000 0.960 51 T CB 1.326 69.853 68.868 -0.568 0.000 0.948 51 T HN 0.399 nan 8.240 nan 0.000 0.438 52 N N 1.848 120.417 118.700 -0.219 0.000 2.529 52 N HA 0.383 5.127 4.740 0.006 0.000 0.278 52 N C -1.273 173.900 175.510 -0.562 0.000 1.146 52 N CA -0.155 52.753 53.050 -0.237 0.000 0.980 52 N CB 0.504 38.928 38.487 -0.105 0.000 1.124 52 N HN 0.512 nan 8.380 nan 0.000 0.458 53 Y N 1.176 121.307 120.300 -0.282 0.000 2.376 53 Y HA 0.437 4.991 4.550 0.007 0.000 0.340 53 Y C -0.510 175.118 175.900 -0.453 0.000 0.965 53 Y CA -0.721 57.254 58.100 -0.209 0.000 1.078 53 Y CB 1.041 39.438 38.460 -0.104 0.000 1.193 53 Y HN 0.326 nan 8.280 nan 0.000 0.452 54 F N 4.247 124.281 119.950 0.140 0.000 2.388 54 F HA 0.572 5.103 4.527 0.006 0.000 0.358 54 F C -0.269 175.578 175.800 0.078 0.000 1.122 54 F CA -0.640 57.409 58.000 0.082 0.000 1.056 54 F CB 0.784 39.817 39.000 0.055 0.000 1.155 54 F HN 0.187 nan 8.300 nan 0.000 0.461 55 I N 3.558 124.236 120.570 0.180 0.000 2.406 55 I HA 0.309 4.483 4.170 0.006 0.000 0.290 55 I C -0.369 175.791 176.117 0.072 0.000 0.999 55 I CA -0.949 60.415 61.300 0.107 0.000 1.124 55 I CB 2.001 40.053 38.000 0.087 0.000 1.289 55 I HN 0.477 nan 8.210 nan 0.000 0.441 56 K N 5.984 126.393 120.400 0.016 0.000 2.227 56 K HA 0.621 4.945 4.320 0.006 0.000 0.280 56 K C -1.393 175.339 176.600 0.220 0.000 1.041 56 K CA -0.386 55.947 56.287 0.077 0.000 0.905 56 K CB 1.254 33.753 32.500 -0.003 0.000 1.068 56 K HN 0.437 nan 8.250 nan 0.000 0.470 57 V N 4.506 124.615 119.914 0.324 0.000 2.540 57 V HA 0.161 4.285 4.120 0.006 0.000 0.302 57 V C -0.349 175.905 176.094 0.268 0.000 1.035 57 V CA -0.942 61.506 62.300 0.246 0.000 0.873 57 V CB 1.382 33.293 31.823 0.147 0.000 0.992 57 V HN 0.831 nan 8.190 nan 0.000 0.428 58 H N 4.257 123.332 119.070 0.009 0.000 2.690 58 H HA 0.366 4.926 4.556 0.006 0.000 0.314 58 H C 0.208 175.362 175.328 -0.289 0.000 1.069 58 H CA -0.112 55.685 56.048 -0.418 0.000 1.436 58 H CB 1.920 31.464 29.762 -0.363 0.000 1.462 58 H HN 0.589 nan 8.280 nan 0.000 0.511 59 V N 1.897 121.355 119.914 -0.759 0.000 3.085 59 V HA 0.489 4.613 4.120 0.006 0.000 0.345 59 V C 0.525 176.238 176.094 -0.634 0.000 1.397 59 V CA 0.211 62.192 62.300 -0.531 0.000 1.165 59 V CB -0.059 31.613 31.823 -0.252 0.000 1.153 59 V HN 1.037 nan 8.190 nan 0.000 0.495 60 G N -0.274 107.798 108.800 -1.215 0.000 2.576 60 G HA2 0.192 4.156 3.960 0.006 0.000 0.686 60 G HA3 0.192 4.156 3.960 0.006 0.000 0.686 60 G C -0.468 174.281 174.900 -0.251 0.000 1.242 60 G CA -0.208 44.497 45.100 -0.659 0.000 0.819 60 G HN 0.565 nan 8.290 nan 0.000 0.655 61 D N 0.044 120.461 120.400 0.028 0.000 3.574 61 D HA -0.209 4.435 4.640 0.006 0.000 0.153 61 D C 1.244 177.653 176.300 0.182 0.000 0.965 61 D CA 1.759 55.818 54.000 0.098 0.000 1.047 61 D CB -0.676 40.141 40.800 0.027 0.000 0.492 61 D HN 0.829 nan 8.370 nan 0.000 0.492 62 E N 1.131 121.408 120.200 0.128 0.000 2.451 62 E HA 0.111 4.465 4.350 0.006 0.000 0.194 62 E C -0.595 176.158 176.600 0.255 0.000 1.027 62 E CA -0.120 56.416 56.400 0.226 0.000 0.914 62 E CB 0.289 30.103 29.700 0.191 0.000 1.054 62 E HN 0.205 nan 8.360 nan 0.000 0.461 63 D N 0.339 120.753 120.400 0.024 0.000 2.198 63 D HA 0.295 4.939 4.640 0.006 0.000 0.245 63 D C -0.447 175.717 176.300 -0.227 0.000 1.079 63 D CA 0.096 54.091 54.000 -0.008 0.000 0.854 63 D CB 0.940 41.692 40.800 -0.081 0.000 1.148 63 D HN -0.107 nan 8.370 nan 0.000 0.456 64 F N 0.216 120.202 119.950 0.059 0.000 2.620 64 F HA 0.487 5.018 4.527 0.006 0.000 0.320 64 F C 0.033 175.865 175.800 0.052 0.000 1.069 64 F CA -0.970 57.084 58.000 0.090 0.000 0.953 64 F CB 1.702 40.781 39.000 0.133 0.000 1.322 64 F HN -0.051 nan 8.300 nan 0.000 0.479 65 V N 0.715 120.803 119.914 0.290 0.000 2.735 65 V HA 0.398 4.521 4.120 0.006 0.000 0.310 65 V C -0.824 175.518 176.094 0.413 0.000 1.061 65 V CA -0.824 61.616 62.300 0.233 0.000 0.913 65 V CB 2.008 33.926 31.823 0.158 0.000 1.005 65 V HN 0.714 nan 8.190 nan 0.000 0.428 66 H N 4.176 123.327 119.070 0.134 0.000 2.457 66 H HA 0.669 5.229 4.556 0.006 0.000 0.335 66 H C -0.984 174.560 175.328 0.359 0.000 1.115 66 H CA -0.786 55.385 56.048 0.204 0.000 1.219 66 H CB 1.883 31.707 29.762 0.103 0.000 1.471 66 H HN 0.380 nan 8.280 nan 0.000 0.491 67 L N 2.544 124.071 121.223 0.506 0.000 2.342 67 L HA 0.517 4.861 4.340 0.006 0.000 0.271 67 L C -0.056 176.978 176.870 0.273 0.000 1.008 67 L CA -0.824 54.272 54.840 0.426 0.000 0.818 67 L CB 2.235 44.425 42.059 0.217 0.000 1.296 67 L HN 0.426 nan 8.230 nan 0.000 0.427 68 R N 2.104 122.616 120.500 0.021 0.000 2.393 68 R HA 0.692 5.036 4.340 0.006 0.000 0.315 68 R C -1.250 174.923 176.300 -0.211 0.000 0.952 68 R CA -0.490 55.352 56.100 -0.431 0.000 0.842 68 R CB 1.613 31.396 30.300 -0.860 0.000 1.163 68 R HN 0.547 nan 8.270 nan 0.000 0.450 69 V N 1.250 121.059 119.914 -0.174 0.000 3.001 69 V HA 0.707 4.831 4.120 0.006 0.000 0.314 69 V C -1.221 174.910 176.094 0.061 0.000 1.099 69 V CA -1.063 61.232 62.300 -0.009 0.000 0.989 69 V CB 1.853 33.697 31.823 0.036 0.000 1.040 69 V HN 0.665 nan 8.190 nan 0.000 0.434 70 F N 1.923 121.840 119.950 -0.055 0.000 2.520 70 F HA 0.659 5.189 4.527 0.006 0.000 0.322 70 F C -0.274 175.529 175.800 0.006 0.000 1.103 70 F CA -0.469 57.499 58.000 -0.053 0.000 0.926 70 F CB 2.125 41.083 39.000 -0.070 0.000 1.154 70 F HN 0.801 nan 8.300 nan 0.000 0.453 71 Q N 4.747 124.086 119.800 -0.768 0.000 2.357 71 Q HA 0.341 4.685 4.340 0.006 0.000 0.266 71 Q C -0.869 174.512 176.000 -1.032 0.000 1.021 71 Q CA -0.550 54.890 55.803 -0.605 0.000 0.784 71 Q CB 1.556 30.184 28.738 -0.183 0.000 1.243 71 Q HN 0.777 nan 8.270 nan 0.000 0.465 72 S N 3.525 118.793 115.700 -0.721 0.000 2.585 72 S HA 0.299 4.773 4.470 0.006 0.000 0.273 72 S C 0.359 174.810 174.600 -0.249 0.000 1.339 72 S CA -0.520 57.428 58.200 -0.420 0.000 1.028 72 S CB 0.372 63.562 63.200 -0.017 0.000 0.906 72 S HN 0.660 nan 8.310 nan 0.000 0.528 73 L N 4.791 125.923 121.223 -0.152 0.000 2.492 73 L HA 0.210 4.554 4.340 0.006 0.000 0.280 73 L C -1.393 175.456 176.870 -0.034 0.000 1.240 73 L CA -1.248 53.537 54.840 -0.092 0.000 0.831 73 L CB -0.165 41.880 42.059 -0.022 0.000 1.100 73 L HN 0.614 nan 8.230 nan 0.000 0.505 74 P HA 0.032 nan 4.420 nan 0.000 0.279 74 P C 0.271 177.577 177.300 0.010 0.000 1.282 74 P CA -0.284 62.836 63.100 0.034 0.000 0.788 74 P CB 0.429 32.163 31.700 0.057 0.000 1.139 75 H N -0.103 118.959 119.070 -0.013 0.000 2.489 75 H HA -0.097 4.463 4.556 0.006 0.000 0.293 75 H C 1.621 176.942 175.328 -0.012 0.000 1.066 75 H CA 1.302 57.343 56.048 -0.012 0.000 1.305 75 H CB 0.299 30.059 29.762 -0.004 0.000 1.386 75 H HN 0.575 nan 8.280 nan 0.000 0.551 76 E N 1.424 121.679 120.200 0.092 0.000 2.489 76 E HA -0.083 4.271 4.350 0.006 0.000 0.193 76 E C 0.308 176.916 176.600 0.012 0.000 1.057 76 E CA -0.136 56.292 56.400 0.047 0.000 0.866 76 E CB -0.470 29.253 29.700 0.039 0.000 0.916 76 E HN 0.196 nan 8.360 nan 0.000 0.500 77 N N 1.923 120.619 118.700 -0.006 0.000 2.452 77 N HA -0.033 4.711 4.740 0.006 0.000 0.266 77 N C 0.212 175.699 175.510 -0.039 0.000 1.175 77 N CA -0.050 52.985 53.050 -0.026 0.000 0.945 77 N CB 0.763 39.224 38.487 -0.044 0.000 1.063 77 N HN -0.166 nan 8.380 nan 0.000 0.472 78 K N 1.091 121.473 120.400 -0.030 0.000 2.373 78 K HA 0.089 4.413 4.320 0.006 0.000 0.202 78 K C 0.064 176.641 176.600 -0.038 0.000 1.025 78 K CA -0.110 56.156 56.287 -0.036 0.000 1.115 78 K CB -0.057 32.427 32.500 -0.027 0.000 0.858 78 K HN 0.466 nan 8.250 nan 0.000 0.525 79 S N 1.123 116.802 115.700 -0.034 0.000 2.545 79 S HA 0.482 4.956 4.470 0.006 0.000 0.275 79 S C -0.380 174.200 174.600 -0.033 0.000 1.299 79 S CA -0.509 57.676 58.200 -0.024 0.000 1.048 79 S CB 0.266 63.460 63.200 -0.009 0.000 0.938 79 S HN 0.086 nan 8.310 nan 0.000 0.496 80 L N 3.560 124.772 121.223 -0.018 0.000 2.354 80 L HA 0.629 4.973 4.340 0.006 0.000 0.264 80 L C 0.187 177.076 176.870 0.032 0.000 1.008 80 L CA -0.502 54.336 54.840 -0.004 0.000 0.819 80 L CB 2.528 44.583 42.059 -0.007 0.000 1.339 80 L HN 0.822 nan 8.230 nan 0.000 0.420 81 T N -0.608 113.991 114.554 0.075 0.000 2.885 81 T HA 0.651 5.005 4.350 0.006 0.000 0.285 81 T C -0.692 174.054 174.700 0.077 0.000 1.019 81 T CA -0.754 61.394 62.100 0.079 0.000 1.010 81 T CB 1.515 70.445 68.868 0.103 0.000 1.022 81 T HN 0.369 nan 8.240 nan 0.000 0.466 82 L N 2.621 123.878 121.223 0.057 0.000 2.361 82 L HA 0.462 4.806 4.340 0.006 0.000 0.278 82 L C 0.970 177.875 176.870 0.058 0.000 1.113 82 L CA 0.710 55.585 54.840 0.059 0.000 0.849 82 L CB 0.633 42.729 42.059 0.062 0.000 1.155 82 L HN 0.883 nan 8.230 nan 0.000 0.452 83 S N 3.290 119.008 115.700 0.030 0.000 2.502 83 S HA 0.279 4.753 4.470 0.006 0.000 0.228 83 S C 0.336 174.947 174.600 0.018 0.000 1.061 83 S CA 0.051 58.246 58.200 -0.008 0.000 0.935 83 S CB -0.061 63.082 63.200 -0.095 0.000 0.809 83 S HN 0.761 nan 8.310 nan 0.000 0.510 84 N N -0.636 118.104 118.700 0.067 0.000 3.127 84 N HA 0.359 5.102 4.740 0.006 0.000 0.239 84 N C -2.106 173.669 175.510 0.441 0.000 1.407 84 N CA -0.652 52.511 53.050 0.188 0.000 0.891 84 N CB 1.240 39.786 38.487 0.097 0.000 1.447 84 N HN 0.214 nan 8.380 nan 0.000 0.507 85 Y N -1.298 119.226 120.300 0.374 0.000 2.609 85 Y HA 0.680 5.234 4.550 0.006 0.000 0.336 85 Y C -1.609 174.356 175.900 0.108 0.000 1.129 85 Y CA -0.774 57.508 58.100 0.304 0.000 1.040 85 Y CB 1.256 39.810 38.460 0.155 0.000 1.310 85 Y HN 0.345 nan 8.280 nan 0.000 0.460 86 Q N 2.000 121.794 119.800 -0.011 0.000 2.305 86 Q HA 0.494 4.838 4.340 0.006 0.000 0.271 86 Q C -0.968 175.020 176.000 -0.020 0.000 1.046 86 Q CA -0.973 54.689 55.803 -0.235 0.000 0.798 86 Q CB 3.027 31.411 28.738 -0.591 0.000 1.286 86 Q HN 0.937 nan 8.270 nan 0.000 0.435 87 T N -1.581 112.982 114.554 0.015 0.000 2.893 87 T HA 0.362 4.716 4.350 0.006 0.000 0.279 87 T C 0.372 175.056 174.700 -0.027 0.000 0.991 87 T CA -0.566 61.562 62.100 0.046 0.000 0.950 87 T CB 0.507 69.432 68.868 0.095 0.000 1.223 87 T HN 0.736 nan 8.240 nan 0.000 0.585 88 N N 0.363 119.064 118.700 0.000 0.000 2.758 88 N HA -0.120 4.624 4.740 0.006 0.000 0.248 88 N C -0.797 174.695 175.510 -0.030 0.000 1.076 88 N CA 0.549 53.595 53.050 -0.007 0.000 0.696 88 N CB -0.927 37.546 38.487 -0.023 0.000 0.979 88 N HN 0.605 nan 8.380 nan 0.000 0.550 89 K N 0.299 120.690 120.400 -0.015 0.000 2.211 89 K HA 0.838 5.162 4.320 0.006 0.000 0.237 89 K C 0.469 177.127 176.600 0.096 0.000 1.002 89 K CA -0.569 55.669 56.287 -0.082 0.000 0.885 89 K CB 1.604 33.888 32.500 -0.360 0.000 1.136 89 K HN 0.189 nan 8.250 nan 0.000 0.448 90 A N 0.458 123.266 122.820 -0.019 0.000 2.322 90 A HA 0.365 4.689 4.320 0.006 0.000 0.327 90 A C 1.099 178.412 177.584 -0.452 0.000 1.134 90 A CA -0.419 51.598 52.037 -0.033 0.000 0.831 90 A CB 1.035 20.035 19.000 0.002 0.000 1.288 90 A HN 0.748 nan 8.150 nan 0.000 0.472 91 K N -0.050 119.953 120.400 -0.662 0.000 2.057 91 K HA -0.175 4.149 4.320 0.006 0.000 0.207 91 K C 0.681 176.857 176.600 -0.706 0.000 1.049 91 K CA 2.504 58.112 56.287 -1.132 0.000 0.931 91 K CB -0.371 31.773 32.500 -0.592 0.000 0.714 91 K HN 0.814 nan 8.250 nan 0.000 0.440 92 H N 0.298 119.231 119.070 -0.228 0.000 2.538 92 H HA 0.209 4.769 4.556 0.006 0.000 0.286 92 H C -0.755 174.528 175.328 -0.075 0.000 1.035 92 H CA -0.362 55.613 56.048 -0.121 0.000 1.169 92 H CB 0.147 29.866 29.762 -0.072 0.000 1.417 92 H HN 0.216 nan 8.280 nan 0.000 0.567 93 D N 1.468 121.857 120.400 -0.018 0.000 2.383 93 D HA -0.011 4.632 4.640 0.006 0.000 0.252 93 D C 0.484 176.861 176.300 0.128 0.000 1.166 93 D CA -0.082 53.944 54.000 0.043 0.000 0.879 93 D CB 0.675 41.466 40.800 -0.015 0.000 1.164 93 D HN 0.274 nan 8.370 nan 0.000 0.462 94 E N 1.641 121.905 120.200 0.107 0.000 2.442 94 E HA -0.009 4.344 4.350 0.006 0.000 0.262 94 E C -0.361 176.329 176.600 0.151 0.000 1.004 94 E CA 0.096 56.554 56.400 0.096 0.000 0.928 94 E CB 0.390 30.125 29.700 0.057 0.000 0.937 94 E HN 0.369 nan 8.360 nan 0.000 0.446 95 L N 4.995 126.250 121.223 0.052 0.000 2.395 95 L HA 0.174 4.517 4.340 0.006 0.000 0.268 95 L C -0.032 176.821 176.870 -0.029 0.000 1.223 95 L CA -0.229 54.621 54.840 0.016 0.000 1.093 95 L CB -0.390 41.653 42.059 -0.026 0.000 1.349 95 L HN 0.453 nan 8.230 nan 0.000 0.427 96 T N -0.799 113.787 114.554 0.053 0.000 2.922 96 T HA 0.199 4.553 4.350 0.006 0.000 0.285 96 T C -0.253 174.395 174.700 -0.086 0.000 1.005 96 T CA -0.530 61.559 62.100 -0.018 0.000 1.061 96 T CB 1.185 70.091 68.868 0.064 0.000 1.007 96 T HN 0.162 nan 8.240 nan 0.000 0.502 97 Y N 2.672 122.774 120.300 -0.329 0.000 2.683 97 Y HA 0.371 4.925 4.550 0.007 0.000 0.340 97 Y C -0.233 175.754 175.900 0.144 0.000 1.245 97 Y CA 0.033 57.939 58.100 -0.324 0.000 1.485 97 Y CB 0.091 38.438 38.460 -0.189 0.000 1.328 97 Y HN 0.681 nan 8.280 nan 0.000 0.603 98 F N 0.000 119.706 119.950 -0.406 0.000 2.286 98 F HA 0.000 4.531 4.527 0.007 0.000 0.279 98 F CA 0.000 57.873 58.000 -0.212 0.000 1.383 98 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574