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 1jyq_1_A DATA FIRST_RESID 56 DATA SEQUENCE GSMAWFFGKI PRAKAEEMLS KQRHDGAFLI RESESAPGDF SLSVKFGNDV DATA SEQUENCE QHFKVLRDGA GKYFLWVVKF NSLNELVDYH RSTSVSRNQQ IFLRDI 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 56 G HA2 0.000 nan 3.960 nan 0.000 0.244 56 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 56 G C 0.000 174.843 174.900 -0.096 0.000 0.946 56 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 57 S N 0.050 115.678 115.700 -0.119 0.000 2.600 57 S HA 0.527 4.998 4.470 0.001 0.000 0.265 57 S C 0.664 175.117 174.600 -0.246 0.000 1.325 57 S CA -0.450 57.644 58.200 -0.177 0.000 1.002 57 S CB 0.661 63.761 63.200 -0.167 0.000 0.921 57 S HN 0.553 nan 8.310 nan 0.000 0.554 58 M N 1.836 121.194 119.600 -0.403 0.000 2.184 58 M HA 0.229 4.710 4.480 0.001 0.000 0.351 58 M C 1.282 177.242 176.300 -0.568 0.000 1.395 58 M CA -0.464 54.435 55.300 -0.668 0.000 1.117 58 M CB -0.013 31.763 32.600 -1.373 0.000 1.708 58 M HN 0.984 nan 8.290 nan 0.000 0.468 59 A N 5.088 127.685 122.820 -0.372 0.000 2.172 59 A HA -0.069 4.252 4.320 0.001 0.000 0.216 59 A C 1.535 179.082 177.584 -0.061 0.000 1.154 59 A CA 0.795 52.727 52.037 -0.175 0.000 0.701 59 A CB -0.514 18.474 19.000 -0.019 0.000 0.789 59 A HN 0.966 nan 8.150 nan 0.000 0.465 60 W N -3.533 117.787 121.300 0.034 0.000 3.278 60 W HA 0.374 5.034 4.660 0.000 0.000 0.308 60 W C -0.026 176.619 176.519 0.210 0.000 1.253 60 W CA -0.831 56.499 57.345 -0.024 0.000 1.759 60 W CB -0.683 28.609 29.460 -0.280 0.000 1.093 60 W HN 0.205 nan 8.180 nan 0.000 0.648 61 F N 1.805 121.699 119.950 -0.095 0.000 2.391 61 F HA 0.354 4.881 4.527 0.000 0.000 0.359 61 F C -0.202 175.609 175.800 0.018 0.000 1.122 61 F CA -1.070 56.959 58.000 0.047 0.000 1.120 61 F CB 0.587 39.403 39.000 -0.306 0.000 1.142 61 F HN -0.279 nan 8.300 nan 0.000 0.483 62 F N 4.208 123.894 119.950 -0.441 0.000 2.653 62 F HA 0.368 4.895 4.527 0.000 0.000 0.304 62 F C 1.282 176.861 175.800 -0.369 0.000 1.092 62 F CA 0.258 58.083 58.000 -0.292 0.000 1.279 62 F CB -0.102 38.801 39.000 -0.163 0.000 1.044 62 F HN 0.782 nan 8.300 nan 0.000 0.564 63 G N 1.124 109.518 108.800 -0.676 0.000 2.552 63 G HA2 -0.372 3.588 3.960 0.001 0.000 0.265 63 G HA3 -0.372 3.588 3.960 0.001 0.000 0.265 63 G C 0.204 175.019 174.900 -0.142 0.000 1.234 63 G CA -0.112 44.799 45.100 -0.315 0.000 0.944 63 G HN 0.353 nan 8.290 nan 0.000 0.568 64 K N 1.092 121.473 120.400 -0.031 0.000 2.150 64 K HA 0.476 4.797 4.320 0.001 0.000 0.261 64 K C 0.334 176.933 176.600 -0.002 0.000 1.127 64 K CA -0.314 55.963 56.287 -0.017 0.000 0.989 64 K CB -0.820 31.680 32.500 -0.001 0.000 1.475 64 K HN 0.714 nan 8.250 nan 0.000 0.391 65 I N 0.798 121.369 120.570 0.001 0.000 2.569 65 I HA 0.536 4.706 4.170 0.001 0.000 0.296 65 I C -2.653 173.457 176.117 -0.013 0.000 1.028 65 I CA -3.335 57.973 61.300 0.014 0.000 1.082 65 I CB 1.703 39.731 38.000 0.047 0.000 1.264 65 I HN 0.272 nan 8.210 nan 0.000 0.429 66 P HA 0.137 nan 4.420 nan 0.000 0.269 66 P C 0.432 177.704 177.300 -0.047 0.000 1.215 66 P CA -0.368 62.710 63.100 -0.037 0.000 0.780 66 P CB 0.732 32.413 31.700 -0.030 0.000 0.898 67 R N 2.673 123.122 120.500 -0.086 0.000 2.096 67 R HA -0.241 4.099 4.340 0.001 0.000 0.240 67 R C 1.807 178.070 176.300 -0.061 0.000 1.139 67 R CA 2.246 58.263 56.100 -0.139 0.000 0.952 67 R CB -0.927 29.199 30.300 -0.290 0.000 0.854 67 R HN 0.552 nan 8.270 nan 0.000 0.436 68 A N 0.968 123.756 122.820 -0.053 0.000 1.933 68 A HA -0.158 4.162 4.320 0.001 0.000 0.218 68 A C 1.942 179.524 177.584 -0.003 0.000 1.175 68 A CA 1.604 53.631 52.037 -0.018 0.000 0.628 68 A CB -0.265 18.721 19.000 -0.024 0.000 0.814 68 A HN 0.397 nan 8.150 nan 0.000 0.444 69 K N -0.260 120.132 120.400 -0.012 0.000 2.103 69 K HA 0.051 4.371 4.320 0.001 0.000 0.204 69 K C 2.308 178.892 176.600 -0.026 0.000 1.052 69 K CA 0.950 57.230 56.287 -0.012 0.000 0.945 69 K CB -0.297 32.199 32.500 -0.007 0.000 0.722 69 K HN 0.407 nan 8.250 nan 0.000 0.443 70 A N 2.118 124.922 122.820 -0.027 0.000 1.902 70 A HA -0.216 4.105 4.320 0.001 0.000 0.217 70 A C 1.936 179.514 177.584 -0.010 0.000 1.181 70 A CA 1.526 53.529 52.037 -0.057 0.000 0.623 70 A CB -0.378 18.617 19.000 -0.007 0.000 0.818 70 A HN 0.309 nan 8.150 nan 0.000 0.443 71 E N -0.688 119.551 120.200 0.066 0.000 2.072 71 E HA -0.224 4.126 4.350 0.001 0.000 0.191 71 E C 2.029 178.632 176.600 0.006 0.000 0.985 71 E CA 1.238 57.668 56.400 0.051 0.000 0.801 71 E CB -0.169 29.592 29.700 0.101 0.000 0.750 71 E HN 0.713 nan 8.360 nan 0.000 0.452 72 E N 1.513 121.714 120.200 0.002 0.000 2.085 72 E HA -0.220 4.130 4.350 0.001 0.000 0.194 72 E C 2.018 178.607 176.600 -0.018 0.000 0.994 72 E CA 1.400 57.797 56.400 -0.005 0.000 0.801 72 E CB -0.186 29.512 29.700 -0.004 0.000 0.743 72 E HN 0.276 nan 8.360 nan 0.000 0.453 73 M N -0.418 119.160 119.600 -0.037 0.000 2.099 73 M HA -0.096 4.385 4.480 0.001 0.000 0.262 73 M C 1.843 178.108 176.300 -0.058 0.000 1.067 73 M CA 1.469 56.736 55.300 -0.054 0.000 1.124 73 M CB -0.061 32.477 32.600 -0.105 0.000 1.353 73 M HN 0.221 nan 8.290 nan 0.000 0.410 74 L N 0.303 121.487 121.223 -0.066 0.000 2.141 74 L HA -0.124 4.216 4.340 0.001 0.000 0.209 74 L C 2.744 179.608 176.870 -0.010 0.000 1.094 74 L CA 1.278 56.094 54.840 -0.040 0.000 0.763 74 L CB -0.791 41.248 42.059 -0.032 0.000 0.908 74 L HN 0.519 nan 8.230 nan 0.000 0.437 75 S N -0.283 115.412 115.700 -0.009 0.000 2.447 75 S HA -0.163 4.308 4.470 0.001 0.000 0.233 75 S C 1.739 176.339 174.600 -0.001 0.000 1.006 75 S CA 0.770 58.971 58.200 0.001 0.000 0.957 75 S CB -0.244 62.957 63.200 0.001 0.000 0.773 75 S HN 0.425 nan 8.310 nan 0.000 0.507 76 K N 0.572 120.966 120.400 -0.008 0.000 2.426 76 K HA 0.180 4.501 4.320 0.001 0.000 0.193 76 K C 0.260 176.848 176.600 -0.020 0.000 1.028 76 K CA 0.094 56.374 56.287 -0.011 0.000 1.047 76 K CB 0.104 32.598 32.500 -0.010 0.000 0.821 76 K HN 0.396 nan 8.250 nan 0.000 0.513 77 Q N 0.674 120.464 119.800 -0.017 0.000 2.340 77 Q HA 0.086 4.426 4.340 0.001 0.000 0.249 77 Q C 0.734 176.697 176.000 -0.061 0.000 0.957 77 Q CA 0.262 56.046 55.803 -0.031 0.000 0.882 77 Q CB 1.226 29.963 28.738 -0.001 0.000 1.235 77 Q HN 0.098 nan 8.270 nan 0.000 0.439 78 R N 0.939 121.346 120.500 -0.156 0.000 2.093 78 R HA -0.039 4.302 4.340 0.001 0.000 0.224 78 R C -0.063 176.111 176.300 -0.211 0.000 1.101 78 R CA 0.830 56.784 56.100 -0.243 0.000 0.979 78 R CB 0.296 30.346 30.300 -0.418 0.000 0.877 78 R HN 0.631 nan 8.270 nan 0.000 0.441 79 H N 0.260 119.358 119.070 0.046 0.000 2.467 79 H HA 0.166 4.722 4.556 0.000 0.000 0.331 79 H C -0.784 174.579 175.328 0.058 0.000 1.120 79 H CA -1.221 54.857 56.048 0.050 0.000 1.270 79 H CB 1.221 31.017 29.762 0.055 0.000 1.466 79 H HN 0.019 nan 8.280 nan 0.000 0.504 80 D N 0.990 121.501 120.400 0.185 0.000 2.443 80 D HA 0.173 4.813 4.640 0.001 0.000 0.239 80 D C 1.404 177.763 176.300 0.099 0.000 1.136 80 D CA 1.555 55.616 54.000 0.103 0.000 0.879 80 D CB 0.943 41.763 40.800 0.033 0.000 1.195 80 D HN 0.905 nan 8.370 nan 0.000 0.443 81 G N 1.007 109.855 108.800 0.080 0.000 2.234 81 G HA2 -0.206 3.754 3.960 0.001 0.000 0.235 81 G HA3 -0.206 3.754 3.960 0.001 0.000 0.235 81 G C 0.562 175.595 174.900 0.222 0.000 0.997 81 G CA 0.221 45.374 45.100 0.089 0.000 0.623 81 G HN 0.888 nan 8.290 nan 0.000 0.514 82 A N 0.270 123.229 122.820 0.230 0.000 2.565 82 A HA 0.615 4.936 4.320 0.001 0.000 0.237 82 A C 0.096 177.863 177.584 0.305 0.000 1.053 82 A CA 1.371 53.561 52.037 0.254 0.000 0.755 82 A CB -0.190 18.896 19.000 0.143 0.000 0.980 82 A HN 1.964 nan 8.150 nan 0.000 0.506 83 F N 0.263 120.243 119.950 0.050 0.000 2.779 83 F HA 0.767 5.294 4.527 0.000 0.000 0.316 83 F C -1.392 174.432 175.800 0.040 0.000 1.164 83 F CA -1.633 56.381 58.000 0.024 0.000 0.924 83 F CB 0.860 39.860 39.000 0.001 0.000 1.348 83 F HN 0.808 nan 8.300 nan 0.000 0.467 84 L N 0.211 121.348 121.223 -0.144 0.000 2.671 84 L HA 0.788 5.128 4.340 0.001 0.000 0.259 84 L C -2.042 174.933 176.870 0.175 0.000 1.021 84 L CA -0.977 53.758 54.840 -0.174 0.000 0.871 84 L CB 1.791 43.597 42.059 -0.420 0.000 1.472 84 L HN 0.653 nan 8.230 nan 0.000 0.410 85 I N 1.703 122.459 120.570 0.311 0.000 2.441 85 I HA 0.653 4.823 4.170 0.001 0.000 0.295 85 I C -0.210 175.996 176.117 0.149 0.000 0.994 85 I CA -0.278 61.211 61.300 0.315 0.000 1.144 85 I CB 1.764 40.069 38.000 0.508 0.000 1.314 85 I HN 0.919 nan 8.210 nan 0.000 0.445 86 R N 3.798 124.378 120.500 0.132 0.000 2.867 86 R HA 0.648 4.988 4.340 0.001 0.000 0.268 86 R C -0.991 175.370 176.300 0.102 0.000 1.014 86 R CA -0.930 55.178 56.100 0.013 0.000 0.946 86 R CB 1.915 32.222 30.300 0.012 0.000 1.208 86 R HN 0.412 nan 8.270 nan 0.000 0.477 87 E N 1.196 121.393 120.200 -0.005 0.000 2.229 87 E HA 0.083 4.433 4.350 0.001 0.000 0.283 87 E C -0.593 175.954 176.600 -0.087 0.000 1.030 87 E CA -0.398 55.951 56.400 -0.084 0.000 0.836 87 E CB 1.658 31.313 29.700 -0.075 0.000 1.068 87 E HN 0.461 nan 8.360 nan 0.000 0.401 88 S N 2.447 118.076 115.700 -0.119 0.000 2.549 88 S HA -0.031 4.440 4.470 0.001 0.000 0.283 88 S C 0.860 175.409 174.600 -0.084 0.000 1.320 88 S CA -0.028 58.123 58.200 -0.082 0.000 1.058 88 S CB 0.511 63.664 63.200 -0.078 0.000 0.882 88 S HN 0.486 nan 8.310 nan 0.000 0.498 89 E N 2.199 122.358 120.200 -0.069 0.000 2.250 89 E HA -0.048 4.302 4.350 0.001 0.000 0.192 89 E C 2.042 178.606 176.600 -0.059 0.000 0.986 89 E CA 0.864 57.228 56.400 -0.060 0.000 0.849 89 E CB 0.032 29.701 29.700 -0.052 0.000 0.797 89 E HN 0.841 nan 8.360 nan 0.000 0.482 90 S N 0.645 116.306 115.700 -0.065 0.000 2.414 90 S HA 0.069 4.539 4.470 0.001 0.000 0.227 90 S C 1.141 175.708 174.600 -0.055 0.000 1.022 90 S CA 0.394 58.559 58.200 -0.060 0.000 0.958 90 S CB 0.295 63.455 63.200 -0.067 0.000 0.797 90 S HN 0.127 nan 8.310 nan 0.000 0.493 91 A N 2.400 125.183 122.820 -0.061 0.000 2.709 91 A HA 0.691 5.011 4.320 0.001 0.000 0.332 91 A C -3.053 174.486 177.584 -0.076 0.000 1.241 91 A CA -1.760 50.242 52.037 -0.059 0.000 0.782 91 A CB 0.491 19.459 19.000 -0.054 0.000 1.109 91 A HN 0.216 nan 8.150 nan 0.000 0.472 92 P HA 0.256 nan 4.420 nan 0.000 0.262 92 P C 1.233 178.476 177.300 -0.094 0.000 1.182 92 P CA 2.219 65.271 63.100 -0.079 0.000 0.761 92 P CB 0.820 32.490 31.700 -0.051 0.000 0.795 93 G N 1.901 110.612 108.800 -0.148 0.000 2.234 93 G HA2 -0.174 3.786 3.960 0.001 0.000 0.235 93 G HA3 -0.174 3.786 3.960 0.001 0.000 0.235 93 G C -0.055 174.696 174.900 -0.247 0.000 0.997 93 G CA -0.277 44.730 45.100 -0.156 0.000 0.623 93 G HN 0.506 nan 8.290 nan 0.000 0.514 94 D N -0.067 120.183 120.400 -0.250 0.000 2.277 94 D HA 0.708 5.349 4.640 0.001 0.000 0.250 94 D C -0.155 175.914 176.300 -0.384 0.000 1.032 94 D CA -0.132 53.750 54.000 -0.197 0.000 0.947 94 D CB 0.838 41.596 40.800 -0.071 0.000 1.159 94 D HN 0.050 nan 8.370 nan 0.000 0.460 95 F N 0.085 120.111 119.950 0.127 0.000 2.492 95 F HA 0.497 5.025 4.527 0.001 0.000 0.327 95 F C 0.526 176.378 175.800 0.087 0.000 1.079 95 F CA -0.533 57.547 58.000 0.134 0.000 0.967 95 F CB 1.683 40.801 39.000 0.198 0.000 1.169 95 F HN 0.001 nan 8.300 nan 0.000 0.472 96 S N 2.423 118.279 115.700 0.261 0.000 2.542 96 S HA 0.675 5.145 4.470 0.001 0.000 0.293 96 S C -1.598 173.127 174.600 0.209 0.000 1.089 96 S CA -0.598 57.711 58.200 0.182 0.000 0.961 96 S CB 2.026 65.291 63.200 0.109 0.000 1.062 96 S HN 0.499 nan 8.310 nan 0.000 0.483 97 L N 2.480 123.824 121.223 0.200 0.000 2.298 97 L HA 0.687 5.027 4.340 0.001 0.000 0.284 97 L C -0.685 176.333 176.870 0.246 0.000 1.013 97 L CA 0.124 55.072 54.840 0.180 0.000 0.824 97 L CB 1.243 43.312 42.059 0.017 0.000 1.221 97 L HN 0.542 nan 8.230 nan 0.000 0.418 98 S N 3.850 119.680 115.700 0.216 0.000 2.475 98 S HA 0.881 5.352 4.470 0.001 0.000 0.298 98 S C -0.867 173.824 174.600 0.151 0.000 1.119 98 S CA -0.565 57.720 58.200 0.142 0.000 1.085 98 S CB 1.698 64.974 63.200 0.127 0.000 1.028 98 S HN 0.488 nan 8.310 nan 0.000 0.489 99 V N 2.905 122.897 119.914 0.129 0.000 2.733 99 V HA 0.405 4.526 4.120 0.001 0.000 0.306 99 V C -0.287 175.965 176.094 0.264 0.000 1.084 99 V CA -1.066 61.386 62.300 0.253 0.000 0.905 99 V CB 1.997 34.054 31.823 0.391 0.000 1.010 99 V HN 0.818 nan 8.190 nan 0.000 0.424 100 K N 3.241 123.784 120.400 0.239 0.000 2.378 100 K HA 0.363 4.683 4.320 0.001 0.000 0.288 100 K C -1.508 175.307 176.600 0.358 0.000 1.057 100 K CA -0.122 56.297 56.287 0.219 0.000 0.971 100 K CB 0.185 32.767 32.500 0.138 0.000 0.975 100 K HN 0.471 nan 8.250 nan 0.000 0.475 101 F N 4.430 124.394 119.950 0.022 0.000 2.311 101 F HA 0.263 4.790 4.527 0.001 0.000 0.371 101 F C 1.174 176.986 175.800 0.020 0.000 1.083 101 F CA -0.203 57.813 58.000 0.027 0.000 1.113 101 F CB 0.862 39.877 39.000 0.023 0.000 1.349 101 F HN 0.956 nan 8.300 nan 0.000 0.470 102 G N 3.643 112.540 108.800 0.161 0.000 2.702 102 G HA2 -0.438 3.523 3.960 0.001 0.000 0.342 102 G HA3 -0.438 3.523 3.960 0.001 0.000 0.342 102 G C 1.326 176.282 174.900 0.094 0.000 1.258 102 G CA 0.809 45.973 45.100 0.107 0.000 0.990 102 G HN 0.509 nan 8.290 nan 0.000 0.548 103 N N 2.979 121.727 118.700 0.081 0.000 2.571 103 N HA 0.095 4.835 4.740 0.001 0.000 0.189 103 N C 0.074 175.610 175.510 0.043 0.000 1.154 103 N CA 1.424 54.506 53.050 0.053 0.000 0.907 103 N CB -0.056 38.456 38.487 0.041 0.000 0.977 103 N HN 0.606 nan 8.380 nan 0.000 0.449 104 D N -0.842 119.593 120.400 0.059 0.000 2.583 104 D HA 0.256 4.897 4.640 0.001 0.000 0.248 104 D C -0.734 175.558 176.300 -0.012 0.000 1.209 104 D CA -0.454 53.549 54.000 0.005 0.000 0.848 104 D CB 2.698 43.475 40.800 -0.038 0.000 1.431 104 D HN -0.358 nan 8.370 nan 0.000 0.436 105 V N 1.816 121.672 119.914 -0.096 0.000 2.398 105 V HA 0.253 4.374 4.120 0.001 0.000 0.286 105 V C -0.119 175.731 176.094 -0.408 0.000 1.026 105 V CA -0.635 61.554 62.300 -0.185 0.000 0.868 105 V CB 1.599 33.318 31.823 -0.173 0.000 0.982 105 V HN 0.332 nan 8.190 nan 0.000 0.443 106 Q N 3.339 122.839 119.800 -0.500 0.000 2.226 106 Q HA 0.549 4.890 4.340 0.001 0.000 0.256 106 Q C -0.885 174.786 176.000 -0.550 0.000 0.962 106 Q CA -0.514 54.918 55.803 -0.617 0.000 0.887 106 Q CB 2.079 30.245 28.738 -0.954 0.000 1.282 106 Q HN 0.707 nan 8.270 nan 0.000 0.449 107 H N 1.453 120.399 119.070 -0.207 0.000 2.529 107 H HA 0.462 5.019 4.556 0.001 0.000 0.348 107 H C -0.803 174.403 175.328 -0.204 0.000 1.079 107 H CA -0.322 55.684 56.048 -0.070 0.000 1.198 107 H CB 0.884 30.600 29.762 -0.077 0.000 1.521 107 H HN 0.356 nan 8.280 nan 0.000 0.514 108 F N 1.856 121.794 119.950 -0.021 0.000 2.508 108 F HA 0.279 4.806 4.527 0.000 0.000 0.325 108 F C 0.553 176.295 175.800 -0.096 0.000 1.090 108 F CA -1.113 56.813 58.000 -0.123 0.000 0.945 108 F CB 1.679 40.562 39.000 -0.196 0.000 1.156 108 F HN 0.307 nan 8.300 nan 0.000 0.463 109 K N 1.203 121.610 120.400 0.012 0.000 2.172 109 K HA 0.637 4.957 4.320 0.001 0.000 0.276 109 K C -1.095 175.483 176.600 -0.036 0.000 1.013 109 K CA -0.734 55.546 56.287 -0.011 0.000 0.913 109 K CB 1.469 33.925 32.500 -0.072 0.000 1.055 109 K HN 0.365 nan 8.250 nan 0.000 0.461 110 V N 5.300 125.234 119.914 0.035 0.000 2.372 110 V HA 0.118 4.238 4.120 0.001 0.000 0.261 110 V C 0.269 176.331 176.094 -0.052 0.000 1.055 110 V CA -0.528 61.797 62.300 0.042 0.000 0.930 110 V CB -0.060 31.904 31.823 0.235 0.000 1.031 110 V HN 0.630 nan 8.190 nan 0.000 0.479 111 L N 6.132 127.136 121.223 -0.365 0.000 2.456 111 L HA 0.623 4.963 4.340 0.001 0.000 0.257 111 L C 0.382 176.988 176.870 -0.441 0.000 1.162 111 L CA -0.576 53.898 54.840 -0.610 0.000 0.808 111 L CB 0.570 41.801 42.059 -1.380 0.000 1.136 111 L HN 0.489 nan 8.230 nan 0.000 0.466 112 R N 0.486 120.883 120.500 -0.172 0.000 2.795 112 R HA 0.457 4.797 4.340 0.001 0.000 0.275 112 R C -1.376 175.085 176.300 0.268 0.000 0.981 112 R CA -0.953 55.177 56.100 0.051 0.000 0.917 112 R CB 1.776 32.054 30.300 -0.035 0.000 1.202 112 R HN 0.681 nan 8.270 nan 0.000 0.469 113 D N -1.369 119.170 120.400 0.232 0.000 2.525 113 D HA 0.311 4.951 4.640 0.001 0.000 0.249 113 D C 1.100 177.432 176.300 0.053 0.000 1.072 113 D CA -0.697 53.398 54.000 0.157 0.000 1.067 113 D CB 0.231 41.076 40.800 0.074 0.000 1.282 113 D HN 0.423 nan 8.370 nan 0.000 0.587 114 G N -0.837 107.981 108.800 0.030 0.000 2.448 114 G HA2 -0.077 3.883 3.960 0.001 0.000 0.219 114 G HA3 -0.077 3.883 3.960 0.001 0.000 0.219 114 G C 1.277 176.176 174.900 -0.002 0.000 1.127 114 G CA 0.800 45.907 45.100 0.011 0.000 0.766 114 G HN 0.647 nan 8.290 nan 0.000 0.552 115 A N -0.343 122.472 122.820 -0.008 0.000 2.209 115 A HA 0.425 4.745 4.320 0.001 0.000 0.212 115 A C 2.137 179.708 177.584 -0.022 0.000 1.158 115 A CA 1.425 53.453 52.037 -0.015 0.000 0.742 115 A CB -0.461 18.525 19.000 -0.023 0.000 0.790 115 A HN 1.575 nan 8.150 nan 0.000 0.472 116 G N -1.132 107.645 108.800 -0.040 0.000 2.175 116 G HA2 -0.224 3.737 3.960 0.001 0.000 0.244 116 G HA3 -0.224 3.737 3.960 0.001 0.000 0.244 116 G C 0.268 175.048 174.900 -0.200 0.000 0.982 116 G CA 0.286 45.326 45.100 -0.101 0.000 0.641 116 G HN 0.442 nan 8.290 nan 0.000 0.527 117 K N -0.142 120.207 120.400 -0.085 0.000 2.276 117 K HA 0.428 4.748 4.320 0.001 0.000 0.259 117 K C -0.133 176.443 176.600 -0.040 0.000 1.001 117 K CA 0.116 56.395 56.287 -0.014 0.000 0.927 117 K CB 0.399 32.928 32.500 0.049 0.000 0.969 117 K HN 0.316 nan 8.250 nan 0.000 0.490 118 Y N 0.426 120.896 120.300 0.283 0.000 2.446 118 Y HA 0.485 5.035 4.550 0.000 0.000 0.338 118 Y C 0.062 176.254 175.900 0.487 0.000 1.055 118 Y CA -0.845 57.438 58.100 0.304 0.000 1.101 118 Y CB 1.269 39.867 38.460 0.230 0.000 1.221 118 Y HN 0.529 nan 8.280 nan 0.000 0.460 119 F N -1.233 118.914 119.950 0.329 0.000 2.741 119 F HA 0.542 5.070 4.527 0.000 0.000 0.311 119 F C -1.387 174.520 175.800 0.179 0.000 1.149 119 F CA -1.284 56.889 58.000 0.288 0.000 0.930 119 F CB 0.730 39.805 39.000 0.126 0.000 1.312 119 F HN 0.316 nan 8.300 nan 0.000 0.450 120 L N -0.749 120.649 121.223 0.293 0.000 2.445 120 L HA 0.288 4.629 4.340 0.001 0.000 0.207 120 L C 0.600 177.379 176.870 -0.151 0.000 1.053 120 L CA 0.658 55.428 54.840 -0.117 0.000 0.841 120 L CB 0.247 42.152 42.059 -0.257 0.000 1.074 120 L HN 0.804 nan 8.230 nan 0.000 0.479 121 W N -2.028 119.549 121.300 0.462 0.000 4.467 121 W HA 0.201 4.861 4.660 0.001 0.000 0.171 121 W C 1.651 178.381 176.519 0.351 0.000 3.245 121 W CA 0.446 58.014 57.345 0.371 0.000 1.578 121 W CB 0.139 29.761 29.460 0.269 0.000 1.993 121 W HN -0.295 nan 8.180 nan 0.000 0.440 122 V N -0.598 119.582 119.914 0.444 0.000 3.251 122 V HA 0.323 4.443 4.120 0.001 0.000 0.239 122 V C 0.191 176.226 176.094 -0.099 0.000 1.332 122 V CA 0.115 62.465 62.300 0.085 0.000 1.224 122 V CB -0.337 31.525 31.823 0.064 0.000 1.004 122 V HN -0.148 nan 8.190 nan 0.000 0.464 123 V N 4.222 124.099 119.914 -0.062 0.000 2.673 123 V HA 0.277 4.397 4.120 0.001 0.000 0.303 123 V C 0.199 175.935 176.094 -0.597 0.000 1.046 123 V CA 0.178 62.265 62.300 -0.355 0.000 1.126 123 V CB 0.526 32.073 31.823 -0.460 0.000 0.934 123 V HN 0.480 nan 8.190 nan 0.000 0.487 124 K N 4.235 124.209 120.400 -0.709 0.000 2.156 124 K HA 0.646 4.966 4.320 0.001 0.000 0.254 124 K C -1.068 175.029 176.600 -0.839 0.000 0.950 124 K CA -0.375 55.569 56.287 -0.571 0.000 0.849 124 K CB 1.871 34.185 32.500 -0.309 0.000 1.100 124 K HN 0.398 nan 8.250 nan 0.000 0.434 125 F N 0.556 120.571 119.950 0.110 0.000 2.563 125 F HA 0.323 4.850 4.527 0.000 0.000 0.316 125 F C 1.349 177.268 175.800 0.199 0.000 1.076 125 F CA -0.932 57.133 58.000 0.108 0.000 0.921 125 F CB 1.212 40.272 39.000 0.101 0.000 1.209 125 F HN 0.359 nan 8.300 nan 0.000 0.462 126 N N 0.304 119.196 118.700 0.320 0.000 2.515 126 N HA -0.016 4.725 4.740 0.001 0.000 0.185 126 N C -0.203 175.525 175.510 0.362 0.000 1.109 126 N CA 0.450 53.661 53.050 0.270 0.000 0.903 126 N CB 0.175 38.761 38.487 0.165 0.000 0.969 126 N HN 0.623 nan 8.380 nan 0.000 0.450 127 S N -1.975 113.929 115.700 0.340 0.000 2.588 127 S HA 0.379 4.849 4.470 0.001 0.000 0.269 127 S C 0.738 175.183 174.600 -0.258 0.000 1.157 127 S CA -0.808 57.452 58.200 0.100 0.000 0.824 127 S CB 0.784 64.019 63.200 0.059 0.000 1.126 127 S HN -0.088 nan 8.310 nan 0.000 0.464 128 L N 1.358 122.188 121.223 -0.655 0.000 2.046 128 L HA -0.084 4.256 4.340 0.001 0.000 0.208 128 L C 2.689 179.390 176.870 -0.282 0.000 1.077 128 L CA 1.850 56.342 54.840 -0.580 0.000 0.747 128 L CB -0.724 41.033 42.059 -0.503 0.000 0.896 128 L HN 0.904 nan 8.230 nan 0.000 0.432 129 N N -0.143 118.535 118.700 -0.036 0.000 2.149 129 N HA -0.234 4.506 4.740 0.001 0.000 0.188 129 N C 1.732 177.204 175.510 -0.063 0.000 1.019 129 N CA 1.219 54.339 53.050 0.116 0.000 0.857 129 N CB 0.143 38.750 38.487 0.200 0.000 0.997 129 N HN 0.369 nan 8.380 nan 0.000 0.426 130 E N 0.488 120.648 120.200 -0.068 0.000 2.107 130 E HA -0.153 4.197 4.350 0.001 0.000 0.191 130 E C 2.073 178.424 176.600 -0.415 0.000 0.982 130 E CA 0.479 56.835 56.400 -0.073 0.000 0.809 130 E CB -0.020 29.750 29.700 0.117 0.000 0.756 130 E HN 0.380 nan 8.360 nan 0.000 0.459 131 L N 0.662 121.513 121.223 -0.620 0.000 2.012 131 L HA -0.206 4.134 4.340 0.001 0.000 0.210 131 L C 2.287 178.784 176.870 -0.621 0.000 1.073 131 L CA 1.112 55.291 54.840 -1.101 0.000 0.748 131 L CB -0.127 41.630 42.059 -0.503 0.000 0.891 131 L HN 0.005 nan 8.230 nan 0.000 0.431 132 V N 0.040 119.631 119.914 -0.539 0.000 2.295 132 V HA -0.309 3.811 4.120 0.001 0.000 0.246 132 V C 2.160 178.017 176.094 -0.396 0.000 1.049 132 V CA 2.158 64.106 62.300 -0.587 0.000 1.024 132 V CB -0.679 30.556 31.823 -0.980 0.000 0.648 132 V HN 0.508 nan 8.190 nan 0.000 0.447 133 D N -1.400 118.835 120.400 -0.274 0.000 2.144 133 D HA -0.171 4.469 4.640 0.001 0.000 0.200 133 D C 1.878 178.103 176.300 -0.126 0.000 0.978 133 D CA 1.242 55.157 54.000 -0.142 0.000 0.833 133 D CB -0.289 40.482 40.800 -0.047 0.000 0.961 133 D HN 0.601 nan 8.370 nan 0.000 0.470 134 Y N 0.880 120.984 120.300 -0.327 0.000 2.165 134 Y HA -0.244 4.306 4.550 0.001 0.000 0.286 134 Y C 1.749 177.437 175.900 -0.353 0.000 1.155 134 Y CA 1.852 59.763 58.100 -0.316 0.000 1.164 134 Y CB -0.309 37.888 38.460 -0.438 0.000 0.978 134 Y HN 0.126 nan 8.280 nan 0.000 0.513 135 H N -0.546 118.443 119.070 -0.134 0.000 2.553 135 H HA 0.139 4.696 4.556 0.000 0.000 0.269 135 H C 1.771 176.996 175.328 -0.172 0.000 1.011 135 H CA 0.234 56.174 56.048 -0.179 0.000 1.150 135 H CB 0.078 29.705 29.762 -0.225 0.000 1.339 135 H HN 0.276 nan 8.280 nan 0.000 0.604 136 R N -0.867 119.566 120.500 -0.110 0.000 2.240 136 R HA 0.080 4.420 4.340 0.001 0.000 0.203 136 R C 1.081 177.370 176.300 -0.019 0.000 1.011 136 R CA 0.910 56.974 56.100 -0.059 0.000 1.007 136 R CB 0.524 30.770 30.300 -0.090 0.000 0.911 136 R HN 0.133 nan 8.270 nan 0.000 0.468 137 S N -1.130 114.522 115.700 -0.080 0.000 2.554 137 S HA 0.121 4.591 4.470 0.001 0.000 0.227 137 S C 0.252 174.863 174.600 0.017 0.000 1.050 137 S CA 0.024 58.133 58.200 -0.152 0.000 0.927 137 S CB 1.388 64.444 63.200 -0.239 0.000 0.859 137 S HN 0.050 nan 8.310 nan 0.000 0.494 138 T N 1.803 116.321 114.554 -0.059 0.000 2.824 138 T HA 0.427 4.777 4.350 0.001 0.000 0.282 138 T C -0.318 174.384 174.700 0.002 0.000 0.993 138 T CA -0.333 61.734 62.100 -0.055 0.000 0.967 138 T CB 1.871 70.416 68.868 -0.538 0.000 0.960 138 T HN 0.094 nan 8.240 nan 0.000 0.441 139 S N 1.242 116.808 115.700 -0.225 0.000 2.563 139 S HA 0.055 4.526 4.470 0.001 0.000 0.284 139 S C 1.667 176.236 174.600 -0.052 0.000 1.331 139 S CA -0.385 57.502 58.200 -0.522 0.000 1.047 139 S CB 0.227 63.102 63.200 -0.542 0.000 0.859 139 S HN 0.619 nan 8.310 nan 0.000 0.514 140 V N 2.176 122.017 119.914 -0.121 0.000 3.306 140 V HA 0.254 4.374 4.120 0.001 0.000 0.264 140 V C 0.910 177.234 176.094 0.383 0.000 1.149 140 V CA 0.625 62.927 62.300 0.003 0.000 1.143 140 V CB -0.522 31.055 31.823 -0.411 0.000 0.767 140 V HN 0.627 nan 8.190 nan 0.000 0.476 141 S N -0.044 115.759 115.700 0.172 0.000 2.525 141 S HA 0.507 4.978 4.470 0.001 0.000 0.290 141 S C 0.888 175.483 174.600 -0.009 0.000 1.152 141 S CA -0.671 57.649 58.200 0.201 0.000 1.072 141 S CB 1.744 65.004 63.200 0.099 0.000 1.027 141 S HN 0.469 nan 8.310 nan 0.000 0.500 142 R N 2.710 123.170 120.500 -0.067 0.000 2.161 142 R HA 0.179 4.519 4.340 0.001 0.000 0.213 142 R C 1.384 177.641 176.300 -0.071 0.000 1.055 142 R CA 0.756 56.770 56.100 -0.142 0.000 0.996 142 R CB -0.052 30.104 30.300 -0.240 0.000 0.901 142 R HN 0.559 nan 8.270 nan 0.000 0.456 143 N N 0.790 119.477 118.700 -0.022 0.000 2.409 143 N HA -0.026 4.714 4.740 0.001 0.000 0.174 143 N C 0.045 175.544 175.510 -0.018 0.000 1.037 143 N CA 0.583 53.628 53.050 -0.008 0.000 0.898 143 N CB 0.502 39.004 38.487 0.024 0.000 1.010 143 N HN 0.381 nan 8.380 nan 0.000 0.445 144 Q N -0.298 119.478 119.800 -0.040 0.000 2.456 144 Q HA 0.371 4.711 4.340 0.001 0.000 0.283 144 Q C -1.110 174.788 176.000 -0.170 0.000 1.084 144 Q CA -0.881 54.873 55.803 -0.082 0.000 0.801 144 Q CB 1.309 29.999 28.738 -0.080 0.000 1.434 144 Q HN -0.172 nan 8.270 nan 0.000 0.419 145 Q N 1.831 121.528 119.800 -0.173 0.000 2.389 145 Q HA 0.385 4.725 4.340 0.001 0.000 0.244 145 Q C -0.672 175.040 176.000 -0.480 0.000 1.056 145 Q CA 0.210 55.829 55.803 -0.306 0.000 0.908 145 Q CB 0.493 29.217 28.738 -0.023 0.000 1.273 145 Q HN 0.508 nan 8.270 nan 0.000 0.471 146 I N 3.882 124.012 120.570 -0.733 0.000 2.439 146 I HA 0.367 4.537 4.170 0.001 0.000 0.285 146 I C -0.564 175.088 176.117 -0.774 0.000 1.021 146 I CA -0.677 60.240 61.300 -0.638 0.000 1.091 146 I CB 0.819 38.389 38.000 -0.718 0.000 1.242 146 I HN 0.300 nan 8.210 nan 0.000 0.439 147 F N 5.237 125.099 119.950 -0.148 0.000 2.450 147 F HA 0.474 5.001 4.527 0.000 0.000 0.332 147 F C 0.501 176.204 175.800 -0.162 0.000 1.093 147 F CA -0.839 57.075 58.000 -0.143 0.000 1.003 147 F CB 1.290 40.216 39.000 -0.124 0.000 1.151 147 F HN 0.142 nan 8.300 nan 0.000 0.474 148 L N 4.218 125.372 121.223 -0.114 0.000 2.462 148 L HA 0.324 4.664 4.340 0.001 0.000 0.272 148 L C -0.048 176.791 176.870 -0.052 0.000 1.166 148 L CA 0.135 54.768 54.840 -0.345 0.000 0.880 148 L CB 0.217 41.679 42.059 -0.995 0.000 1.142 148 L HN 0.624 nan 8.230 nan 0.000 0.473 149 R N 1.908 122.547 120.500 0.233 0.000 2.561 149 R HA 0.325 4.666 4.340 0.001 0.000 0.297 149 R C -1.212 175.377 176.300 0.482 0.000 0.969 149 R CA -1.140 55.141 56.100 0.300 0.000 0.879 149 R CB 1.942 32.369 30.300 0.213 0.000 1.178 149 R HN 0.458 nan 8.270 nan 0.000 0.445 150 D N 2.129 122.768 120.400 0.399 0.000 2.443 150 D HA 0.081 4.721 4.640 0.001 0.000 0.239 150 D C 0.893 177.298 176.300 0.176 0.000 1.136 150 D CA 0.195 54.364 54.000 0.281 0.000 0.879 150 D CB 0.704 41.654 40.800 0.250 0.000 1.195 150 D HN 0.268 nan 8.370 nan 0.000 0.443 151 I N 0.000 120.625 120.570 0.092 0.000 2.984 151 I HA 0.000 4.170 4.170 0.001 0.000 0.288 151 I CA 0.000 61.352 61.300 0.087 0.000 1.566 151 I CB 0.000 38.034 38.000 0.057 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494