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 2cy9_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSXTQNLREV XKVXFXXXGF DRVLEKVTLV SAAPEKLICE XKVEEQHTNK DATA SEQUENCE LGTLHGGLTA TLVDSISTXA LXCTEXXXPG VSVDXNITYX SPAKIGEEIV DATA SEQUENCE ITAHILKQGK TLAFASVDLT NKTTGKLIAQ GRHTKHLG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 6 Q N 1.810 121.593 119.800 -0.029 0.000 2.045 6 Q HA 0.029 4.369 4.340 -0.000 0.000 0.206 6 Q C 1.960 177.936 176.000 -0.040 0.000 0.991 6 Q CA 2.649 58.433 55.803 -0.031 0.000 0.851 6 Q CB -0.422 28.302 28.738 -0.024 0.000 0.911 6 Q HN 0.670 nan 8.270 nan 0.000 0.418 7 N N -0.590 118.088 118.700 -0.037 0.000 2.364 7 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 7 N C 1.319 176.794 175.510 -0.058 0.000 1.022 7 N CA 0.300 53.325 53.050 -0.042 0.000 0.883 7 N CB 0.064 38.531 38.487 -0.033 0.000 0.965 7 N HN 0.191 nan 8.380 nan 0.000 0.438 8 L N 0.043 121.227 121.223 -0.064 0.000 2.253 8 L HA 0.037 4.376 4.340 -0.000 0.000 0.205 8 L C 2.351 179.148 176.870 -0.121 0.000 1.078 8 L CA 0.416 55.204 54.840 -0.087 0.000 0.805 8 L CB -0.134 41.883 42.059 -0.071 0.000 0.963 8 L HN 0.082 nan 8.230 nan 0.000 0.459 9 R N 0.267 120.708 120.500 -0.098 0.000 2.119 9 R HA -0.229 4.111 4.340 -0.000 0.000 0.246 9 R C 2.082 178.311 176.300 -0.117 0.000 1.146 9 R CA 1.892 57.930 56.100 -0.104 0.000 0.962 9 R CB 0.057 30.317 30.300 -0.067 0.000 0.863 9 R HN 0.321 nan 8.270 nan 0.000 0.442 10 E N 0.114 120.257 120.200 -0.095 0.000 2.028 10 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 10 E C 1.154 177.678 176.600 -0.126 0.000 0.984 10 E CA 0.571 56.913 56.400 -0.097 0.000 0.800 10 E CB -0.721 28.940 29.700 -0.065 0.000 0.758 10 E HN 0.119 nan 8.360 nan 0.000 0.448 21 F N 0.076 120.007 119.950 -0.031 0.000 2.270 21 F HA 0.130 4.657 4.527 0.000 0.000 0.295 21 F C 2.053 177.793 175.800 -0.099 0.000 1.087 21 F CA 1.594 59.562 58.000 -0.053 0.000 1.365 21 F CB 0.398 39.370 39.000 -0.047 0.000 1.056 21 F HN 0.385 nan 8.300 nan 0.000 0.506 22 D N 1.066 121.428 120.400 -0.063 0.000 2.354 22 D HA -0.182 4.458 4.640 -0.000 0.000 0.216 22 D C 2.165 178.183 176.300 -0.470 0.000 0.970 22 D CA 0.573 54.374 54.000 -0.332 0.000 0.905 22 D CB -0.401 40.256 40.800 -0.238 0.000 0.903 22 D HN 0.439 nan 8.370 nan 0.000 0.508 23 R N 1.542 121.894 120.500 -0.247 0.000 2.285 23 R HA -0.081 4.259 4.340 -0.000 0.000 0.213 23 R C 1.663 177.823 176.300 -0.233 0.000 1.068 23 R CA 0.675 56.686 56.100 -0.148 0.000 1.004 23 R CB -0.686 29.577 30.300 -0.060 0.000 0.873 23 R HN 0.190 nan 8.270 nan 0.000 0.467 24 V N -1.061 118.602 119.914 -0.418 0.000 3.510 24 V HA 0.127 4.247 4.120 -0.000 0.000 0.270 24 V C 1.148 177.079 176.094 -0.271 0.000 1.201 24 V CA 0.643 62.714 62.300 -0.382 0.000 1.166 24 V CB -0.537 30.914 31.823 -0.621 0.000 0.825 24 V HN 0.128 nan 8.190 nan 0.000 0.484 25 L N 0.324 121.346 121.223 -0.335 0.000 3.030 25 L HA 0.462 4.802 4.340 -0.000 0.000 0.252 25 L C 1.343 178.203 176.870 -0.017 0.000 1.316 25 L CA 0.133 54.804 54.840 -0.281 0.000 0.975 25 L CB 0.209 41.864 42.059 -0.673 0.000 1.357 25 L HN 0.206 nan 8.230 nan 0.000 0.534 26 E N -0.238 119.994 120.200 0.054 0.000 2.244 26 E HA 0.017 4.367 4.350 -0.000 0.000 0.196 26 E C 0.818 177.491 176.600 0.121 0.000 0.939 26 E CA 0.154 56.626 56.400 0.120 0.000 0.884 26 E CB 0.519 30.260 29.700 0.068 0.000 0.850 26 E HN 0.127 nan 8.360 nan 0.000 0.481 27 K N 1.109 121.582 120.400 0.121 0.000 2.706 27 K HA 0.105 4.424 4.320 -0.000 0.000 0.217 27 K C -0.475 176.180 176.600 0.092 0.000 1.019 27 K CA 0.027 56.385 56.287 0.118 0.000 1.181 27 K CB -0.014 32.601 32.500 0.191 0.000 0.940 27 K HN -0.071 nan 8.250 nan 0.000 0.491 28 V N 0.693 120.670 119.914 0.105 0.000 2.357 28 V HA 0.243 4.363 4.120 -0.000 0.000 0.284 28 V C -0.446 175.703 176.094 0.091 0.000 1.018 28 V CA -0.567 61.790 62.300 0.095 0.000 0.841 28 V CB 1.480 33.375 31.823 0.121 0.000 0.991 28 V HN 0.288 nan 8.190 nan 0.000 0.437 29 T N 6.723 121.308 114.554 0.053 0.000 2.909 29 T HA 0.480 4.830 4.350 -0.000 0.000 0.286 29 T C -0.604 174.108 174.700 0.020 0.000 1.002 29 T CA -0.542 61.577 62.100 0.030 0.000 1.074 29 T CB 1.045 69.925 68.868 0.019 0.000 0.984 29 T HN 0.642 nan 8.240 nan 0.000 0.495 30 L N 7.023 128.245 121.223 -0.001 0.000 2.260 30 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 30 L C 0.867 177.728 176.870 -0.014 0.000 1.057 30 L CA -0.052 54.781 54.840 -0.013 0.000 0.811 30 L CB 0.801 42.837 42.059 -0.038 0.000 1.184 30 L HN 0.574 nan 8.230 nan 0.000 0.429 31 V N 2.623 122.530 119.914 -0.012 0.000 3.354 31 V HA 0.394 4.514 4.120 -0.000 0.000 0.258 31 V C 0.504 176.588 176.094 -0.016 0.000 1.159 31 V CA 1.017 63.310 62.300 -0.012 0.000 1.125 31 V CB 0.073 31.891 31.823 -0.007 0.000 0.774 31 V HN 0.946 nan 8.190 nan 0.000 0.464 32 S N -0.377 115.310 115.700 -0.021 0.000 2.579 32 S HA 0.707 5.177 4.470 -0.000 0.000 0.290 32 S C -0.976 173.606 174.600 -0.030 0.000 1.123 32 S CA 0.116 58.302 58.200 -0.023 0.000 0.894 32 S CB 1.127 64.315 63.200 -0.021 0.000 1.095 32 S HN 1.596 nan 8.310 nan 0.000 0.450 33 A N 3.168 125.972 122.820 -0.027 0.000 2.702 33 A HA 0.844 5.164 4.320 -0.000 0.000 0.305 33 A C 0.263 177.835 177.584 -0.021 0.000 1.213 33 A CA -0.006 52.014 52.037 -0.028 0.000 0.745 33 A CB 0.363 19.345 19.000 -0.030 0.000 1.161 33 A HN 1.549 nan 8.150 nan 0.000 0.445 34 A N 3.115 125.922 122.820 -0.021 0.000 2.259 34 A HA 0.812 5.131 4.320 -0.000 0.000 0.278 34 A C -1.098 176.482 177.584 -0.007 0.000 1.107 34 A CA -1.134 50.896 52.037 -0.011 0.000 0.828 34 A CB 0.091 19.085 19.000 -0.009 0.000 1.111 34 A HN 0.504 nan 8.150 nan 0.000 0.498 35 P HA 0.106 nan 4.420 nan 0.000 0.235 35 P C 0.271 177.580 177.300 0.015 0.000 1.177 35 P CA 1.032 64.136 63.100 0.007 0.000 0.785 35 P CB 0.470 32.176 31.700 0.009 0.000 0.885 36 E N -1.204 119.008 120.200 0.020 0.000 2.474 36 E HA 0.175 4.524 4.350 -0.000 0.000 0.215 36 E C 0.604 177.215 176.600 0.018 0.000 0.867 36 E CA 0.099 56.520 56.400 0.034 0.000 1.135 36 E CB 0.459 30.197 29.700 0.063 0.000 1.147 36 E HN 0.049 nan 8.360 nan 0.000 0.534 37 K N 1.167 121.556 120.400 -0.018 0.000 2.138 37 K HA 0.475 4.795 4.320 -0.000 0.000 0.263 37 K C -1.204 175.328 176.600 -0.114 0.000 0.965 37 K CA -0.601 55.604 56.287 -0.137 0.000 0.868 37 K CB 1.038 33.476 32.500 -0.103 0.000 1.083 37 K HN 0.039 nan 8.250 nan 0.000 0.443 38 L N 5.458 126.586 121.223 -0.159 0.000 2.436 38 L HA 0.510 4.850 4.340 -0.000 0.000 0.268 38 L C -1.428 175.382 176.870 -0.099 0.000 0.974 38 L CA -0.805 53.976 54.840 -0.097 0.000 0.826 38 L CB 1.336 43.361 42.059 -0.058 0.000 1.291 38 L HN 0.563 nan 8.230 nan 0.000 0.406 39 I N 3.519 124.051 120.570 -0.064 0.000 2.530 39 I HA 0.495 4.665 4.170 -0.000 0.000 0.297 39 I C -0.566 175.536 176.117 -0.025 0.000 1.011 39 I CA -0.475 60.797 61.300 -0.047 0.000 1.107 39 I CB 1.625 39.603 38.000 -0.036 0.000 1.285 39 I HN 0.625 nan 8.210 nan 0.000 0.436 40 C N 3.957 123.248 119.300 -0.015 0.000 2.898 40 C HA 0.606 5.065 4.460 -0.000 0.000 0.304 40 C C 0.134 175.125 174.990 0.002 0.000 1.237 40 C CA -0.385 58.633 59.018 -0.000 0.000 1.529 40 C CB 2.632 30.381 27.740 0.014 0.000 2.021 40 C HN 0.836 nan 8.230 nan 0.000 0.474 44 V N 5.134 125.102 119.914 0.090 0.000 2.509 44 V HA 0.007 4.127 4.120 -0.000 0.000 0.297 44 V C 0.593 176.800 176.094 0.188 0.000 1.014 44 V CA 0.909 63.309 62.300 0.167 0.000 1.127 44 V CB 0.578 32.461 31.823 0.101 0.000 0.925 44 V HN 0.760 nan 8.190 nan 0.000 0.480 45 E N 5.445 125.828 120.200 0.305 0.000 3.227 45 E HA 0.181 4.531 4.350 -0.000 0.000 0.455 45 E C 0.921 177.520 176.600 -0.003 0.000 0.292 45 E CA 0.738 57.154 56.400 0.026 0.000 2.635 45 E CB 0.179 29.701 29.700 -0.296 0.000 2.232 45 E HN 0.966 nan 8.360 nan 0.000 0.443 46 E N -0.581 119.557 120.200 -0.104 0.000 2.330 46 E HA -0.085 4.265 4.350 -0.000 0.000 0.204 46 E C 1.606 178.150 176.600 -0.094 0.000 1.024 46 E CA 0.249 56.616 56.400 -0.054 0.000 1.545 46 E CB -0.499 29.173 29.700 -0.047 0.000 3.224 46 E HN 0.305 nan 8.360 nan 0.000 1.075 47 Q N 1.078 120.754 119.800 -0.207 0.000 2.291 47 Q HA 0.013 4.353 4.340 -0.000 0.000 0.205 47 Q C 1.505 177.444 176.000 -0.101 0.000 0.970 47 Q CA 1.690 57.377 55.803 -0.195 0.000 0.876 47 Q CB -0.920 27.660 28.738 -0.263 0.000 0.935 47 Q HN 0.520 nan 8.270 nan 0.000 0.455 48 H N 1.394 120.440 119.070 -0.039 0.000 2.421 48 H HA -0.039 4.516 4.556 -0.000 0.000 0.298 48 H C 0.863 176.209 175.328 0.031 0.000 1.087 48 H CA 0.797 56.837 56.048 -0.013 0.000 1.330 48 H CB -0.067 29.694 29.762 -0.001 0.000 1.388 48 H HN 0.380 nan 8.280 nan 0.000 0.526 49 T N -0.700 113.942 114.554 0.147 0.000 2.899 49 T HA 0.031 4.380 4.350 -0.000 0.000 0.295 49 T C 0.426 175.221 174.700 0.158 0.000 1.033 49 T CA -0.795 61.384 62.100 0.132 0.000 1.084 49 T CB 1.583 70.502 68.868 0.086 0.000 0.979 49 T HN 0.294 nan 8.240 nan 0.000 0.532 50 N N 0.665 119.492 118.700 0.212 0.000 2.240 50 N HA 0.018 4.758 4.740 -0.000 0.000 0.250 50 N C 1.330 176.941 175.510 0.169 0.000 1.316 50 N CA -0.930 52.283 53.050 0.271 0.000 0.894 50 N CB 0.358 38.889 38.487 0.074 0.000 1.101 50 N HN 0.579 nan 8.380 nan 0.000 0.491 51 K N 0.511 120.982 120.400 0.119 0.000 2.280 51 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 51 K C 0.954 177.571 176.600 0.027 0.000 1.047 51 K CA 1.240 57.560 56.287 0.055 0.000 0.942 51 K CB -0.376 32.142 32.500 0.030 0.000 0.739 51 K HN 0.395 nan 8.250 nan 0.000 0.457 52 L N -0.679 120.556 121.223 0.020 0.000 2.959 52 L HA 0.355 4.695 4.340 -0.000 0.000 0.259 52 L C 1.057 177.937 176.870 0.016 0.000 1.185 52 L CA 0.413 55.259 54.840 0.009 0.000 0.998 52 L CB 0.636 42.692 42.059 -0.006 0.000 1.337 52 L HN 0.375 nan 8.230 nan 0.000 0.555 53 G N -0.627 108.191 108.800 0.030 0.000 2.199 53 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 53 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 53 G C 0.530 175.451 174.900 0.036 0.000 0.982 53 G CA 0.440 45.559 45.100 0.031 0.000 0.632 53 G HN 0.421 nan 8.290 nan 0.000 0.529 54 T N -1.256 113.317 114.554 0.031 0.000 2.862 54 T HA 0.668 5.018 4.350 -0.000 0.000 0.276 54 T C 0.811 175.544 174.700 0.054 0.000 0.974 54 T CA -0.560 61.560 62.100 0.033 0.000 0.966 54 T CB 1.851 70.725 68.868 0.010 0.000 1.072 54 T HN 0.717 nan 8.240 nan 0.000 0.538 55 L N 1.842 123.102 121.223 0.061 0.000 2.490 55 L HA 0.083 4.423 4.340 -0.000 0.000 0.274 55 L C 0.856 177.778 176.870 0.086 0.000 1.201 55 L CA -0.274 54.620 54.840 0.092 0.000 0.869 55 L CB 0.273 42.378 42.059 0.076 0.000 1.123 55 L HN 0.793 nan 8.230 nan 0.000 0.484 56 H N 3.696 122.783 119.070 0.029 0.000 2.764 56 H HA -0.010 4.546 4.556 -0.000 0.000 0.341 56 H C 1.050 176.385 175.328 0.011 0.000 1.072 56 H CA 0.759 56.811 56.048 0.007 0.000 1.444 56 H CB 1.700 31.482 29.762 0.034 0.000 1.458 56 H HN 0.901 nan 8.280 nan 0.000 0.572 57 G N 3.304 111.874 108.800 -0.383 0.000 2.547 57 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.221 57 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.221 57 G C 1.573 176.526 174.900 0.088 0.000 1.140 57 G CA 0.829 45.785 45.100 -0.239 0.000 0.760 57 G HN 0.706 nan 8.290 nan 0.000 0.583 58 G N -0.190 108.755 108.800 0.242 0.000 2.551 58 G HA2 0.134 4.094 3.960 -0.000 0.000 0.216 58 G HA3 0.134 4.094 3.960 -0.000 0.000 0.216 58 G C 1.592 176.644 174.900 0.253 0.000 1.137 58 G CA 0.888 46.156 45.100 0.281 0.000 0.798 58 G HN 0.448 nan 8.290 nan 0.000 0.536 59 L N 0.069 121.445 121.223 0.256 0.000 2.253 59 L HA 0.276 4.616 4.340 -0.000 0.000 0.205 59 L C 2.519 179.452 176.870 0.106 0.000 1.078 59 L CA 1.837 56.764 54.840 0.145 0.000 0.805 59 L CB -0.780 41.336 42.059 0.095 0.000 0.963 59 L HN 0.029 nan 8.230 nan 0.000 0.459 60 T N 0.334 114.979 114.554 0.152 0.000 2.788 60 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 60 T C 1.908 176.678 174.700 0.117 0.000 1.044 60 T CA 1.358 63.541 62.100 0.139 0.000 1.139 60 T CB -0.380 68.638 68.868 0.249 0.000 0.867 60 T HN 0.517 nan 8.240 nan 0.000 0.454 61 A N 1.204 124.119 122.820 0.158 0.000 1.933 61 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 61 A C 2.512 180.131 177.584 0.058 0.000 1.175 61 A CA 1.964 54.059 52.037 0.096 0.000 0.628 61 A CB -1.129 17.944 19.000 0.123 0.000 0.814 61 A HN 0.482 nan 8.150 nan 0.000 0.444 62 T N 0.172 114.781 114.554 0.092 0.000 2.881 62 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 62 T C 1.670 176.362 174.700 -0.013 0.000 1.068 62 T CA 1.241 63.387 62.100 0.076 0.000 1.131 62 T CB -0.202 68.767 68.868 0.169 0.000 0.871 62 T HN 0.215 nan 8.240 nan 0.000 0.479 63 L N 1.156 122.367 121.223 -0.019 0.000 2.240 63 L HA 0.102 4.442 4.340 -0.000 0.000 0.211 63 L C 2.336 179.177 176.870 -0.047 0.000 1.106 63 L CA 1.119 55.930 54.840 -0.047 0.000 0.793 63 L CB -0.963 41.072 42.059 -0.041 0.000 0.927 63 L HN 0.126 nan 8.230 nan 0.000 0.446 64 V N -0.466 119.415 119.914 -0.054 0.000 2.239 64 V HA -0.234 3.886 4.120 -0.000 0.000 0.242 64 V C 2.395 178.370 176.094 -0.199 0.000 1.038 64 V CA 1.747 63.994 62.300 -0.088 0.000 1.002 64 V CB -0.624 31.163 31.823 -0.061 0.000 0.641 64 V HN 0.385 nan 8.190 nan 0.000 0.449 65 D N 0.903 121.143 120.400 -0.267 0.000 2.154 65 D HA -0.220 4.420 4.640 -0.000 0.000 0.190 65 D C 2.226 178.376 176.300 -0.251 0.000 1.003 65 D CA 2.532 56.252 54.000 -0.466 0.000 0.849 65 D CB -0.008 40.663 40.800 -0.215 0.000 0.942 65 D HN 0.577 nan 8.370 nan 0.000 0.446 66 S N -0.229 115.410 115.700 -0.102 0.000 2.388 66 S HA 0.035 4.505 4.470 -0.000 0.000 0.223 66 S C 2.461 177.090 174.600 0.048 0.000 1.034 66 S CA 0.295 58.493 58.200 -0.004 0.000 0.963 66 S CB -0.394 62.788 63.200 -0.031 0.000 0.827 66 S HN 0.326 nan 8.310 nan 0.000 0.481 67 I N 3.075 123.658 120.570 0.022 0.000 2.353 67 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 67 I C 3.010 179.140 176.117 0.022 0.000 1.119 67 I CA 1.360 62.691 61.300 0.052 0.000 1.417 67 I CB -0.834 37.186 38.000 0.034 0.000 1.078 67 I HN 0.503 nan 8.210 nan 0.000 0.421 68 S N 0.164 115.857 115.700 -0.013 0.000 2.400 68 S HA -0.115 4.355 4.470 -0.000 0.000 0.232 68 S C 1.359 175.987 174.600 0.047 0.000 1.025 68 S CA 0.969 59.180 58.200 0.017 0.000 0.993 68 S CB -0.821 62.400 63.200 0.035 0.000 0.808 68 S HN 0.359 nan 8.310 nan 0.000 0.478 75 T N 2.436 116.994 114.554 0.008 0.000 2.849 75 T HA 0.405 4.755 4.350 -0.000 0.000 0.284 75 T C 0.215 174.919 174.700 0.008 0.000 1.004 75 T CA 0.440 62.546 62.100 0.010 0.000 1.021 75 T CB 0.397 69.276 68.868 0.018 0.000 1.013 75 T HN 0.663 nan 8.240 nan 0.000 0.527 81 G N 0.174 108.986 108.800 0.021 0.000 2.681 81 G HA2 0.286 4.246 3.960 -0.000 0.000 0.220 81 G HA3 0.286 4.246 3.960 -0.000 0.000 0.220 81 G C -0.491 174.434 174.900 0.042 0.000 1.353 81 G CA 0.031 45.140 45.100 0.015 0.000 0.872 81 G HN 1.262 nan 8.290 nan 0.000 0.557 82 V N -3.515 116.430 119.914 0.052 0.000 3.074 82 V HA 0.925 5.045 4.120 -0.000 0.000 0.314 82 V C 0.517 176.629 176.094 0.028 0.000 1.117 82 V CA 0.051 62.386 62.300 0.059 0.000 1.014 82 V CB 1.579 33.439 31.823 0.061 0.000 1.057 82 V HN 1.636 nan 8.190 nan 0.000 0.438 83 S N 0.946 116.660 115.700 0.024 0.000 2.580 83 S HA 0.501 4.970 4.470 -0.000 0.000 0.274 83 S C 0.669 175.214 174.600 -0.092 0.000 1.329 83 S CA -0.231 57.939 58.200 -0.049 0.000 1.036 83 S CB 1.551 64.793 63.200 0.070 0.000 0.919 83 S HN 0.721 nan 8.310 nan 0.000 0.515 84 V N 1.680 121.485 119.914 -0.182 0.000 2.735 84 V HA 0.246 4.366 4.120 -0.000 0.000 0.234 84 V C 0.420 176.440 176.094 -0.123 0.000 1.121 84 V CA 0.801 63.007 62.300 -0.157 0.000 1.160 84 V CB -0.044 31.667 31.823 -0.186 0.000 0.908 84 V HN 0.748 nan 8.190 nan 0.000 0.495 88 I N -0.181 120.363 120.570 -0.043 0.000 2.752 88 I HA 0.637 4.807 4.170 -0.000 0.000 0.295 88 I C -0.858 175.052 176.117 -0.346 0.000 1.219 88 I CA -0.440 60.738 61.300 -0.204 0.000 1.030 88 I CB 2.484 40.333 38.000 -0.253 0.000 1.259 88 I HN 0.696 nan 8.210 nan 0.000 0.423 89 T N 3.891 118.181 114.554 -0.440 0.000 2.876 89 T HA 0.745 5.095 4.350 -0.000 0.000 0.289 89 T C -1.276 173.199 174.700 -0.375 0.000 1.014 89 T CA -0.219 61.693 62.100 -0.315 0.000 0.986 89 T CB 0.703 69.510 68.868 -0.101 0.000 1.021 89 T HN 0.351 nan 8.240 nan 0.000 0.458 93 P HA 0.542 nan 4.420 nan 0.000 0.290 93 P C -1.282 176.042 177.300 0.041 0.000 1.276 93 P CA -0.499 62.624 63.100 0.038 0.000 0.808 93 P CB 1.194 32.907 31.700 0.022 0.000 0.966 94 A N 4.030 126.877 122.820 0.046 0.000 2.280 94 A HA 0.365 4.685 4.320 -0.000 0.000 0.320 94 A C 0.459 178.068 177.584 0.041 0.000 1.366 94 A CA -0.639 51.423 52.037 0.043 0.000 0.938 94 A CB 0.020 19.048 19.000 0.048 0.000 1.157 94 A HN 0.443 nan 8.150 nan 0.000 0.536 95 K N 2.255 122.676 120.400 0.035 0.000 2.118 95 K HA 0.439 4.759 4.320 -0.000 0.000 0.240 95 K C -0.141 176.483 176.600 0.040 0.000 1.035 95 K CA -0.512 55.795 56.287 0.034 0.000 0.899 95 K CB 0.641 33.156 32.500 0.025 0.000 1.085 95 K HN 0.597 nan 8.250 nan 0.000 0.498 96 I N 1.040 121.632 120.570 0.038 0.000 2.648 96 I HA -0.026 4.143 4.170 -0.000 0.000 0.284 96 I C 1.312 177.449 176.117 0.032 0.000 1.153 96 I CA 0.779 62.102 61.300 0.039 0.000 1.426 96 I CB -0.110 37.906 38.000 0.027 0.000 1.381 96 I HN 1.087 nan 8.210 nan 0.000 0.571 97 G N 4.427 113.249 108.800 0.037 0.000 2.217 97 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 97 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 97 G C 0.166 175.086 174.900 0.033 0.000 0.990 97 G CA -0.313 44.806 45.100 0.031 0.000 0.627 97 G HN 0.584 nan 8.290 nan 0.000 0.522 98 E N 0.991 121.213 120.200 0.037 0.000 2.338 98 E HA 0.543 4.893 4.350 -0.000 0.000 0.272 98 E C 0.171 176.791 176.600 0.032 0.000 1.029 98 E CA -0.197 56.222 56.400 0.032 0.000 0.872 98 E CB 0.946 30.666 29.700 0.032 0.000 1.015 98 E HN 0.499 nan 8.360 nan 0.000 0.417 99 E N 3.316 123.532 120.200 0.025 0.000 2.133 99 E HA 0.336 4.686 4.350 -0.000 0.000 0.274 99 E C -0.715 175.895 176.600 0.018 0.000 0.930 99 E CA -0.624 55.790 56.400 0.023 0.000 0.770 99 E CB 0.534 30.247 29.700 0.021 0.000 1.104 99 E HN 0.545 nan 8.360 nan 0.000 0.403 100 I N 2.870 123.448 120.570 0.014 0.000 2.336 100 I HA 0.490 4.659 4.170 -0.000 0.000 0.292 100 I C -0.700 175.420 176.117 0.005 0.000 0.991 100 I CA -1.072 60.234 61.300 0.010 0.000 1.227 100 I CB 1.589 39.593 38.000 0.006 0.000 1.366 100 I HN 0.339 nan 8.210 nan 0.000 0.466 101 V N 8.343 128.262 119.914 0.008 0.000 2.509 101 V HA 0.559 4.679 4.120 -0.000 0.000 0.284 101 V C -0.326 175.770 176.094 0.003 0.000 1.047 101 V CA -0.389 61.913 62.300 0.005 0.000 0.952 101 V CB 1.420 33.247 31.823 0.007 0.000 0.988 101 V HN 0.753 nan 8.190 nan 0.000 0.469 102 I N 5.147 125.715 120.570 -0.003 0.000 2.418 102 I HA 0.713 4.883 4.170 -0.000 0.000 0.287 102 I C -0.464 175.643 176.117 -0.017 0.000 1.008 102 I CA 0.001 61.297 61.300 -0.006 0.000 1.104 102 I CB 1.714 39.710 38.000 -0.008 0.000 1.264 102 I HN 0.730 nan 8.210 nan 0.000 0.438 103 T N 5.479 120.022 114.554 -0.019 0.000 2.841 103 T HA 0.907 5.256 4.350 -0.000 0.000 0.283 103 T C -0.675 173.962 174.700 -0.104 0.000 1.000 103 T CA -0.180 61.877 62.100 -0.072 0.000 0.977 103 T CB 1.000 69.829 68.868 -0.065 0.000 0.979 103 T HN 1.098 nan 8.240 nan 0.000 0.446 104 A N 3.915 126.614 122.820 -0.201 0.000 2.342 104 A HA 0.735 5.055 4.320 -0.000 0.000 0.323 104 A C -1.164 176.218 177.584 -0.336 0.000 1.125 104 A CA -0.650 51.290 52.037 -0.162 0.000 0.785 104 A CB 0.621 19.590 19.000 -0.052 0.000 1.221 104 A HN 1.021 nan 8.150 nan 0.000 0.463 105 H N 1.266 120.357 119.070 0.036 0.000 2.800 105 H HA 0.395 4.951 4.556 -0.000 0.000 0.322 105 H C -0.915 174.446 175.328 0.055 0.000 0.979 105 H CA -0.275 55.796 56.048 0.038 0.000 1.277 105 H CB 1.257 31.038 29.762 0.030 0.000 1.484 105 H HN 0.549 nan 8.280 nan 0.000 0.512 106 I N 4.370 125.039 120.570 0.165 0.000 2.372 106 I HA -0.099 4.071 4.170 -0.000 0.000 0.298 106 I C 0.443 176.645 176.117 0.142 0.000 1.137 106 I CA -0.032 61.353 61.300 0.142 0.000 1.314 106 I CB 0.306 38.367 38.000 0.101 0.000 1.444 106 I HN 0.585 nan 8.210 nan 0.000 0.541 107 L N 5.375 126.686 121.223 0.147 0.000 2.093 107 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 107 L C 1.048 177.970 176.870 0.087 0.000 1.085 107 L CA 1.527 56.423 54.840 0.094 0.000 0.755 107 L CB -0.761 41.356 42.059 0.097 0.000 0.904 107 L HN 0.458 nan 8.230 nan 0.000 0.435 108 K N -0.445 120.059 120.400 0.175 0.000 2.550 108 K HA 0.169 4.489 4.320 -0.000 0.000 0.252 108 K C 0.058 176.796 176.600 0.229 0.000 0.943 108 K CA -0.407 56.007 56.287 0.211 0.000 0.806 108 K CB 2.003 34.666 32.500 0.272 0.000 1.289 108 K HN 0.002 nan 8.250 nan 0.000 0.435 109 Q N 1.706 121.592 119.800 0.143 0.000 0.616 109 Q HA 0.015 4.354 4.340 -0.000 0.000 0.886 109 Q C 0.417 176.484 176.000 0.111 0.000 0.865 109 Q CA 0.960 56.823 55.803 0.101 0.000 0.880 109 Q CB -0.705 28.073 28.738 0.068 0.000 0.933 109 Q HN 0.787 nan 8.270 nan 0.000 0.172 110 G N 0.419 109.276 108.800 0.094 0.000 2.907 110 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.686 110 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.686 110 G C -0.312 174.616 174.900 0.046 0.000 1.115 110 G CA 0.025 45.182 45.100 0.094 0.000 0.760 110 G HN 0.329 nan 8.290 nan 0.000 0.620 111 K N 0.651 121.074 120.400 0.038 0.000 2.044 111 K HA 0.188 4.508 4.320 -0.000 0.000 0.204 111 K C 2.230 178.822 176.600 -0.015 0.000 1.049 111 K CA 1.925 58.219 56.287 0.012 0.000 0.945 111 K CB -0.303 32.207 32.500 0.017 0.000 0.724 111 K HN 0.672 nan 8.250 nan 0.000 0.440 112 T N -0.192 114.357 114.554 -0.007 0.000 3.043 112 T HA 0.310 4.660 4.350 -0.000 0.000 0.272 112 T C -0.713 173.956 174.700 -0.052 0.000 0.990 112 T CA -0.191 61.870 62.100 -0.066 0.000 0.897 112 T CB 0.184 69.031 68.868 -0.036 0.000 1.111 112 T HN -0.151 nan 8.240 nan 0.000 0.529 113 L N 1.635 122.849 121.223 -0.015 0.000 2.371 113 L HA 0.904 5.244 4.340 -0.000 0.000 0.262 113 L C -0.586 176.192 176.870 -0.154 0.000 1.006 113 L CA -0.934 53.842 54.840 -0.108 0.000 0.818 113 L CB 1.537 43.489 42.059 -0.179 0.000 1.354 113 L HN 0.136 nan 8.230 nan 0.000 0.415 114 A N 1.918 124.555 122.820 -0.305 0.000 2.414 114 A HA 0.906 5.226 4.320 -0.000 0.000 0.306 114 A C -1.653 175.744 177.584 -0.311 0.000 1.054 114 A CA -0.306 51.633 52.037 -0.164 0.000 0.724 114 A CB 1.474 20.448 19.000 -0.042 0.000 1.267 114 A HN 0.392 nan 8.150 nan 0.000 0.418 115 F N 0.206 120.176 119.950 0.034 0.000 2.588 115 F HA 0.820 5.347 4.527 -0.000 0.000 0.310 115 F C 0.374 176.209 175.800 0.059 0.000 1.082 115 F CA -0.312 57.709 58.000 0.035 0.000 0.929 115 F CB 2.579 41.593 39.000 0.024 0.000 1.254 115 F HN 0.884 nan 8.300 nan 0.000 0.455 116 A N 0.961 123.927 122.820 0.244 0.000 2.572 116 A HA 0.745 5.065 4.320 -0.000 0.000 0.295 116 A C -1.258 176.435 177.584 0.181 0.000 1.072 116 A CA -0.726 51.430 52.037 0.198 0.000 0.691 116 A CB 1.881 20.982 19.000 0.169 0.000 1.291 116 A HN 0.663 nan 8.150 nan 0.000 0.404 117 S N 0.000 115.800 115.700 0.166 0.000 2.537 117 S HA 0.809 5.279 4.470 -0.000 0.000 0.301 117 S C -0.982 173.704 174.600 0.144 0.000 1.092 117 S CA -0.387 57.896 58.200 0.138 0.000 1.048 117 S CB 1.133 64.396 63.200 0.105 0.000 1.053 117 S HN 1.291 nan 8.310 nan 0.000 0.501 118 V N 3.354 123.325 119.914 0.095 0.000 2.808 118 V HA 0.480 4.600 4.120 -0.000 0.000 0.308 118 V C -1.642 174.477 176.094 0.042 0.000 1.099 118 V CA -0.909 61.434 62.300 0.070 0.000 0.920 118 V CB 2.305 34.143 31.823 0.024 0.000 1.014 118 V HN 0.952 nan 8.190 nan 0.000 0.425 119 D N 3.524 123.955 120.400 0.051 0.000 2.505 119 D HA 0.694 5.334 4.640 -0.000 0.000 0.249 119 D C -1.124 175.186 176.300 0.016 0.000 1.082 119 D CA -0.385 53.634 54.000 0.032 0.000 0.839 119 D CB 2.171 43.006 40.800 0.059 0.000 1.317 119 D HN 0.226 nan 8.370 nan 0.000 0.497 120 L N 2.281 123.506 121.223 0.003 0.000 2.280 120 L HA 0.459 4.799 4.340 -0.000 0.000 0.287 120 L C 0.175 177.054 176.870 0.014 0.000 1.023 120 L CA -0.431 54.413 54.840 0.008 0.000 0.819 120 L CB 1.238 43.303 42.059 0.009 0.000 1.212 120 L HN 0.468 nan 8.230 nan 0.000 0.420 121 T N -0.627 113.937 114.554 0.016 0.000 2.895 121 T HA 0.327 4.677 4.350 -0.000 0.000 0.283 121 T C 0.157 174.868 174.700 0.018 0.000 1.014 121 T CA -0.936 61.175 62.100 0.019 0.000 1.037 121 T CB 1.344 70.225 68.868 0.021 0.000 1.006 121 T HN 0.414 nan 8.240 nan 0.000 0.468 122 N N 1.895 120.607 118.700 0.020 0.000 2.414 122 N HA -0.060 4.679 4.740 -0.000 0.000 0.268 122 N C 1.147 176.667 175.510 0.017 0.000 1.286 122 N CA 0.142 53.204 53.050 0.019 0.000 0.896 122 N CB 0.719 39.218 38.487 0.019 0.000 1.093 122 N HN 0.725 nan 8.380 nan 0.000 0.480 123 K N 2.403 122.812 120.400 0.016 0.000 2.001 123 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 123 K C 1.342 177.951 176.600 0.014 0.000 1.050 123 K CA 1.921 58.216 56.287 0.014 0.000 0.934 123 K CB 0.090 32.598 32.500 0.013 0.000 0.718 123 K HN 0.501 nan 8.250 nan 0.000 0.443 124 T N -0.197 114.365 114.554 0.014 0.000 2.852 124 T HA -0.043 4.306 4.350 -0.000 0.000 0.256 124 T C 1.732 176.439 174.700 0.013 0.000 1.038 124 T CA 1.531 63.639 62.100 0.013 0.000 1.141 124 T CB -0.197 68.678 68.868 0.012 0.000 0.869 124 T HN 0.380 nan 8.240 nan 0.000 0.439 125 T N 0.279 114.841 114.554 0.014 0.000 2.708 125 T HA 0.111 4.461 4.350 -0.000 0.000 0.266 125 T C 1.943 176.651 174.700 0.013 0.000 1.037 125 T CA 1.491 63.599 62.100 0.013 0.000 1.146 125 T CB -0.615 68.262 68.868 0.015 0.000 0.865 125 T HN 0.578 nan 8.240 nan 0.000 0.435 126 G N 0.964 109.773 108.800 0.015 0.000 2.279 126 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.223 126 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.223 126 G C 0.228 175.137 174.900 0.016 0.000 1.015 126 G CA 0.044 45.153 45.100 0.015 0.000 0.621 126 G HN 0.518 nan 8.290 nan 0.000 0.506 127 K N 1.075 121.484 120.400 0.016 0.000 2.527 127 K HA 0.232 4.552 4.320 -0.000 0.000 0.278 127 K C 0.593 177.204 176.600 0.018 0.000 0.981 127 K CA -0.278 56.019 56.287 0.016 0.000 1.009 127 K CB 0.202 32.712 32.500 0.017 0.000 0.895 127 K HN 0.120 nan 8.250 nan 0.000 0.493 128 L N 4.880 126.114 121.223 0.017 0.000 2.439 128 L HA 0.078 4.418 4.340 -0.000 0.000 0.269 128 L C 1.344 178.228 176.870 0.023 0.000 1.179 128 L CA 0.762 55.612 54.840 0.016 0.000 0.828 128 L CB 0.798 42.862 42.059 0.010 0.000 1.106 128 L HN 0.701 nan 8.230 nan 0.000 0.467 129 I N 0.853 121.437 120.570 0.023 0.000 4.033 129 I HA 0.147 4.317 4.170 -0.000 0.000 0.296 129 I C 1.103 177.235 176.117 0.025 0.000 1.210 129 I CA 0.708 62.033 61.300 0.042 0.000 1.341 129 I CB 0.520 38.549 38.000 0.048 0.000 1.369 129 I HN 0.656 nan 8.210 nan 0.000 0.453 130 A N -0.767 122.035 122.820 -0.030 0.000 2.691 130 A HA 0.171 4.490 4.320 -0.000 0.000 0.185 130 A C -0.012 177.475 177.584 -0.161 0.000 1.435 130 A CA -0.116 51.848 52.037 -0.122 0.000 1.075 130 A CB 0.516 19.406 19.000 -0.183 0.000 1.297 130 A HN 0.223 nan 8.150 nan 0.000 0.502 131 Q N -0.377 119.373 119.800 -0.083 0.000 3.106 131 Q HA -0.133 4.207 4.340 -0.000 0.000 0.048 131 Q C 0.001 175.938 176.000 -0.106 0.000 1.640 131 Q CA 1.534 57.294 55.803 -0.072 0.000 0.307 131 Q CB -1.017 27.686 28.738 -0.060 0.000 0.588 131 Q HN 1.427 nan 8.270 nan 0.000 0.322 132 G N 2.621 111.389 108.800 -0.054 0.000 2.690 132 G HA2 0.735 4.695 3.960 -0.000 0.000 0.293 132 G HA3 0.735 4.695 3.960 -0.000 0.000 0.293 132 G C -1.336 173.574 174.900 0.017 0.000 1.399 132 G CA -0.719 44.351 45.100 -0.049 0.000 0.890 132 G HN 0.370 nan 8.290 nan 0.000 0.485 133 R N -0.158 120.369 120.500 0.046 0.000 2.574 133 R HA 0.522 4.862 4.340 -0.000 0.000 0.288 133 R C -1.875 174.511 176.300 0.144 0.000 1.004 133 R CA -0.849 55.310 56.100 0.098 0.000 0.895 133 R CB 2.009 32.356 30.300 0.077 0.000 1.191 133 R HN 0.728 nan 8.270 nan 0.000 0.444 134 H N 1.060 120.168 119.070 0.064 0.000 2.840 134 H HA 0.377 4.933 4.556 -0.000 0.000 0.340 134 H C -1.526 173.818 175.328 0.026 0.000 1.004 134 H CA -0.222 55.850 56.048 0.040 0.000 1.288 134 H CB 1.778 31.558 29.762 0.030 0.000 1.607 134 H HN 0.484 nan 8.280 nan 0.000 0.522 135 T N 5.302 119.659 114.554 -0.328 0.000 2.786 135 T HA 0.466 4.815 4.350 -0.000 0.000 0.283 135 T C -0.490 173.913 174.700 -0.495 0.000 0.992 135 T CA -1.022 60.852 62.100 -0.378 0.000 0.954 135 T CB 1.050 69.761 68.868 -0.261 0.000 0.934 135 T HN 0.446 nan 8.240 nan 0.000 0.440 136 K N 1.450 121.608 120.400 -0.404 0.000 2.318 136 K HA 0.424 4.744 4.320 -0.000 0.000 0.249 136 K C -1.019 175.502 176.600 -0.132 0.000 0.942 136 K CA -1.052 55.087 56.287 -0.246 0.000 0.808 136 K CB 1.822 34.249 32.500 -0.122 0.000 1.189 136 K HN 0.550 nan 8.250 nan 0.000 0.428 137 H N 2.118 121.084 119.070 -0.174 0.000 2.562 137 H HA 0.201 4.757 4.556 -0.000 0.000 0.314 137 H C -0.378 174.903 175.328 -0.078 0.000 1.079 137 H CA -0.427 55.546 56.048 -0.125 0.000 1.349 137 H CB 0.447 30.154 29.762 -0.091 0.000 1.432 137 H HN 0.363 nan 8.280 nan 0.000 0.479 138 L N 5.694 126.715 121.223 -0.337 0.000 2.583 138 L HA 0.262 4.602 4.340 -0.000 0.000 0.239 138 L C 1.208 177.888 176.870 -0.316 0.000 1.347 138 L CA -0.287 54.405 54.840 -0.247 0.000 1.246 138 L CB -0.456 41.508 42.059 -0.159 0.000 1.496 138 L HN 0.654 nan 8.230 nan 0.000 0.413 139 G N 0.000 108.632 108.800 -0.280 0.000 5.446 139 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 139 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 139 G CA 0.000 45.011 45.100 -0.148 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925