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 1b4b_1_B DATA FIRST_RESID 79 DATA SEQUENCE ALVDVFIKLD GTGNLLVLRT LPGNAHAIGV LLDNLDWDEI VGTICGDDTC DATA SEQUENCE LIICRTPKDA KKVSNQLLSM L 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 79 A HA 0.000 nan 4.320 nan 0.000 0.000 79 A C 0.000 177.603 177.584 0.032 0.000 0.000 79 A CA 0.000 52.047 52.037 0.017 0.000 0.000 79 A CB 0.000 19.005 19.000 0.009 0.000 0.000 80 L N 1.746 122.988 121.223 0.032 0.000 2.013 80 L HA -0.158 4.182 4.340 0.000 0.000 0.212 80 L C 2.338 179.267 176.870 0.097 0.000 1.073 80 L CA 3.293 58.173 54.840 0.067 0.000 0.753 80 L CB -0.578 41.508 42.059 0.045 0.000 0.890 80 L HN 0.687 nan 8.230 nan 0.000 0.432 81 V N -2.066 117.870 119.914 0.038 0.000 2.568 81 V HA -0.257 3.864 4.120 0.000 0.000 0.253 81 V C 1.986 178.128 176.094 0.081 0.000 1.072 81 V CA 1.902 64.225 62.300 0.038 0.000 1.084 81 V CB -1.310 30.511 31.823 -0.003 0.000 0.676 81 V HN 0.464 nan 8.190 nan 0.000 0.469 82 D N 0.808 121.246 120.400 0.064 0.000 2.312 82 D HA -0.030 4.610 4.640 0.000 0.000 0.211 82 D C 1.878 178.218 176.300 0.067 0.000 0.964 82 D CA 1.769 55.803 54.000 0.056 0.000 0.877 82 D CB 0.546 41.368 40.800 0.036 0.000 0.924 82 D HN 0.670 nan 8.370 nan 0.000 0.515 83 V N -2.846 117.124 119.914 0.092 0.000 3.497 83 V HA 0.257 4.377 4.120 0.000 0.000 0.272 83 V C 0.583 176.736 176.094 0.097 0.000 1.474 83 V CA -0.671 61.674 62.300 0.074 0.000 1.025 83 V CB -0.651 31.202 31.823 0.049 0.000 0.820 83 V HN -0.117 nan 8.190 nan 0.000 0.437 84 F N 1.237 121.187 119.950 -0.000 0.000 2.602 84 F HA 0.364 4.891 4.527 0.000 0.000 0.367 84 F C 0.992 176.793 175.800 0.002 0.000 1.126 84 F CA 1.008 59.009 58.000 0.001 0.000 1.321 84 F CB 0.725 39.728 39.000 0.006 0.000 1.094 84 F HN -0.011 nan 8.300 nan 0.000 0.594 85 I N 2.458 122.620 120.570 -0.680 0.000 4.228 85 I HA 0.158 4.328 4.170 0.000 0.000 0.298 85 I C -0.608 175.159 176.117 -0.583 0.000 1.206 85 I CA -0.156 60.906 61.300 -0.398 0.000 1.322 85 I CB 0.486 38.344 38.000 -0.238 0.000 1.411 85 I HN 0.556 nan 8.210 nan 0.000 0.454 86 K N 0.955 120.736 120.400 -1.032 0.000 2.598 86 K HA 0.464 4.784 4.320 0.000 0.000 0.271 86 K C -2.223 174.072 176.600 -0.507 0.000 0.947 86 K CA -0.615 55.323 56.287 -0.582 0.000 0.854 86 K CB 2.331 34.693 32.500 -0.230 0.000 1.401 86 K HN -0.102 nan 8.250 nan 0.000 0.415 87 L N 3.107 124.306 121.223 -0.040 0.000 2.372 87 L HA 0.555 4.896 4.340 0.000 0.000 0.273 87 L C -1.429 175.486 176.870 0.075 0.000 0.989 87 L CA -0.008 54.891 54.840 0.098 0.000 0.841 87 L CB 1.429 43.708 42.059 0.365 0.000 1.225 87 L HN 0.811 nan 8.230 nan 0.000 0.414 88 D N 2.289 122.706 120.400 0.028 0.000 2.621 88 D HA 0.904 5.544 4.640 0.000 0.000 0.255 88 D C -0.618 175.699 176.300 0.028 0.000 1.122 88 D CA 0.115 54.130 54.000 0.025 0.000 1.096 88 D CB 2.583 43.384 40.800 0.002 0.000 1.282 88 D HN 0.736 nan 8.370 nan 0.000 0.619 89 G N -1.126 107.687 108.800 0.022 0.000 2.466 89 G HA2 0.524 4.484 3.960 0.000 0.000 0.291 89 G HA3 0.524 4.484 3.960 0.000 0.000 0.291 89 G C -1.770 173.140 174.900 0.016 0.000 1.460 89 G CA -0.563 44.550 45.100 0.022 0.000 0.791 89 G HN 0.513 nan 8.290 nan 0.000 0.505 90 T N -1.214 113.349 114.554 0.015 0.000 3.105 90 T HA 0.719 5.070 4.350 0.000 0.000 0.321 90 T C 0.915 175.623 174.700 0.013 0.000 1.135 90 T CA 0.511 62.618 62.100 0.012 0.000 1.053 90 T CB 1.176 70.049 68.868 0.008 0.000 1.133 90 T HN 2.566 nan 8.240 nan 0.000 0.463 91 G N 4.141 112.948 108.800 0.012 0.000 2.651 91 G HA2 -0.395 3.565 3.960 0.000 0.000 0.315 91 G HA3 -0.395 3.565 3.960 0.000 0.000 0.315 91 G C 0.774 175.683 174.900 0.015 0.000 1.258 91 G CA 0.640 45.747 45.100 0.012 0.000 1.002 91 G HN 1.302 nan 8.290 nan 0.000 0.551 92 N N 0.562 119.271 118.700 0.015 0.000 2.383 92 N HA 0.240 4.981 4.740 0.000 0.000 0.192 92 N C 0.230 175.754 175.510 0.024 0.000 1.141 92 N CA 0.452 53.514 53.050 0.020 0.000 0.851 92 N CB 0.114 38.612 38.487 0.018 0.000 0.976 92 N HN 0.372 nan 8.380 nan 0.000 0.465 93 L N 1.009 122.244 121.223 0.021 0.000 2.317 93 L HA 0.522 4.862 4.340 0.000 0.000 0.281 93 L C -0.283 176.602 176.870 0.025 0.000 1.024 93 L CA -0.767 54.085 54.840 0.020 0.000 0.810 93 L CB 1.677 43.744 42.059 0.013 0.000 1.240 93 L HN 0.033 nan 8.230 nan 0.000 0.427 94 L N 3.578 124.818 121.223 0.029 0.000 2.365 94 L HA 0.655 4.995 4.340 0.000 0.000 0.273 94 L C -0.875 176.007 176.870 0.020 0.000 1.000 94 L CA -0.849 54.012 54.840 0.035 0.000 0.819 94 L CB 2.328 44.423 42.059 0.059 0.000 1.284 94 L HN 0.168 nan 8.230 nan 0.000 0.418 95 V N 4.446 124.367 119.914 0.011 0.000 2.326 95 V HA 0.294 4.415 4.120 0.000 0.000 0.281 95 V C -0.427 175.652 176.094 -0.025 0.000 1.015 95 V CA -0.506 61.787 62.300 -0.012 0.000 0.823 95 V CB 1.727 33.539 31.823 -0.019 0.000 1.009 95 V HN 0.369 nan 8.190 nan 0.000 0.436 96 L N 6.116 127.318 121.223 -0.034 0.000 2.264 96 L HA 0.633 4.974 4.340 0.000 0.000 0.289 96 L C -0.096 176.697 176.870 -0.128 0.000 1.044 96 L CA -0.469 54.330 54.840 -0.067 0.000 0.807 96 L CB 1.099 43.155 42.059 -0.005 0.000 1.192 96 L HN 0.649 nan 8.230 nan 0.000 0.425 97 R N 2.688 123.055 120.500 -0.222 0.000 2.312 97 R HA 0.710 5.050 4.340 0.000 0.000 0.311 97 R C -0.260 175.884 176.300 -0.261 0.000 1.004 97 R CA 0.115 56.090 56.100 -0.208 0.000 0.902 97 R CB 0.970 31.151 30.300 -0.199 0.000 1.073 97 R HN 0.899 nan 8.270 nan 0.000 0.457 98 T N 0.439 114.900 114.554 -0.155 0.000 2.773 98 T HA 0.480 4.830 4.350 0.000 0.000 0.278 98 T C 0.095 174.751 174.700 -0.074 0.000 1.011 98 T CA -0.956 61.074 62.100 -0.115 0.000 1.014 98 T CB 0.586 69.420 68.868 -0.058 0.000 1.293 98 T HN 0.327 nan 8.240 nan 0.000 0.554 99 L N 1.548 122.748 121.223 -0.039 0.000 2.473 99 L HA 0.321 4.662 4.340 0.000 0.000 0.268 99 L C -2.085 174.774 176.870 -0.018 0.000 1.215 99 L CA -1.991 52.835 54.840 -0.023 0.000 0.823 99 L CB 0.084 42.141 42.059 -0.004 0.000 1.099 99 L HN 0.525 nan 8.230 nan 0.000 0.483 100 P HA -0.017 nan 4.420 nan 0.000 0.264 100 P C 0.609 177.910 177.300 0.001 0.000 1.183 100 P CA 0.870 63.965 63.100 -0.008 0.000 0.763 100 P CB 0.527 32.224 31.700 -0.006 0.000 0.807 101 G N 2.975 111.780 108.800 0.008 0.000 2.189 101 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 101 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 101 G C 0.846 175.762 174.900 0.028 0.000 0.975 101 G CA -0.010 45.102 45.100 0.020 0.000 0.644 101 G HN 0.621 nan 8.290 nan 0.000 0.537 102 N N 0.103 118.813 118.700 0.017 0.000 2.203 102 N HA 0.335 5.075 4.740 0.000 0.000 0.207 102 N C 2.259 177.776 175.510 0.011 0.000 1.130 102 N CA 0.676 53.737 53.050 0.019 0.000 0.861 102 N CB 0.233 38.727 38.487 0.011 0.000 1.005 102 N HN 0.523 nan 8.380 nan 0.000 0.507 103 A N 0.608 123.427 122.820 -0.002 0.000 1.877 103 A HA -0.177 4.143 4.320 0.000 0.000 0.216 103 A C 1.672 179.203 177.584 -0.088 0.000 1.186 103 A CA 1.399 53.401 52.037 -0.058 0.000 0.620 103 A CB -0.755 18.190 19.000 -0.092 0.000 0.822 103 A HN 0.304 nan 8.150 nan 0.000 0.443 104 H N -0.766 118.295 119.070 -0.016 0.000 2.491 104 H HA 0.140 4.696 4.556 0.000 0.000 0.290 104 H C 2.293 177.610 175.328 -0.019 0.000 1.050 104 H CA 1.065 57.103 56.048 -0.018 0.000 1.309 104 H CB 0.022 29.774 29.762 -0.016 0.000 1.392 104 H HN 0.538 nan 8.280 nan 0.000 0.554 105 A N 0.566 123.434 122.820 0.079 0.000 1.898 105 A HA -0.112 4.208 4.320 0.000 0.000 0.216 105 A C 2.224 179.813 177.584 0.009 0.000 1.181 105 A CA 1.548 53.609 52.037 0.040 0.000 0.620 105 A CB -0.524 18.494 19.000 0.030 0.000 0.819 105 A HN 0.551 nan 8.150 nan 0.000 0.442 106 I N -1.753 118.813 120.570 -0.007 0.000 2.876 106 I HA 0.181 4.351 4.170 0.000 0.000 0.264 106 I C 1.966 178.049 176.117 -0.056 0.000 1.204 106 I CA 1.419 62.704 61.300 -0.025 0.000 1.485 106 I CB -0.367 37.629 38.000 -0.007 0.000 1.103 106 I HN 0.088 nan 8.210 nan 0.000 0.446 107 G N 0.851 109.610 108.800 -0.069 0.000 2.432 107 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 107 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 107 G C 1.547 176.414 174.900 -0.055 0.000 1.135 107 G CA 1.124 46.168 45.100 -0.093 0.000 0.767 107 G HN 0.353 nan 8.290 nan 0.000 0.550 108 V N 0.730 120.632 119.914 -0.020 0.000 2.358 108 V HA -0.104 4.016 4.120 0.000 0.000 0.246 108 V C 2.657 178.716 176.094 -0.058 0.000 1.047 108 V CA 1.617 63.906 62.300 -0.018 0.000 1.035 108 V CB -0.256 31.570 31.823 0.005 0.000 0.658 108 V HN 0.420 nan 8.190 nan 0.000 0.452 109 L N -0.191 120.991 121.223 -0.069 0.000 1.994 109 L HA -0.152 4.188 4.340 0.000 0.000 0.208 109 L C 2.208 178.966 176.870 -0.188 0.000 1.071 109 L CA 2.003 56.779 54.840 -0.105 0.000 0.745 109 L CB -0.601 41.407 42.059 -0.086 0.000 0.892 109 L HN 0.183 nan 8.230 nan 0.000 0.431 110 L N -0.351 120.754 121.223 -0.197 0.000 2.017 110 L HA -0.219 4.121 4.340 0.000 0.000 0.208 110 L C 2.294 179.007 176.870 -0.262 0.000 1.073 110 L CA 1.526 56.192 54.840 -0.290 0.000 0.745 110 L CB -0.908 41.030 42.059 -0.202 0.000 0.894 110 L HN 0.318 nan 8.230 nan 0.000 0.432 111 D N -0.309 119.999 120.400 -0.154 0.000 2.218 111 D HA -0.164 4.476 4.640 0.000 0.000 0.204 111 D C 1.839 178.072 176.300 -0.112 0.000 0.976 111 D CA 1.010 54.945 54.000 -0.108 0.000 0.853 111 D CB -0.276 40.489 40.800 -0.058 0.000 0.939 111 D HN 0.251 nan 8.370 nan 0.000 0.481 112 N N -0.535 118.088 118.700 -0.129 0.000 2.409 112 N HA -0.040 4.700 4.740 0.000 0.000 0.179 112 N C 1.273 176.699 175.510 -0.139 0.000 1.032 112 N CA 0.162 53.149 53.050 -0.105 0.000 0.898 112 N CB 0.127 38.562 38.487 -0.087 0.000 0.971 112 N HN -0.013 nan 8.380 nan 0.000 0.441 113 L N 0.569 121.629 121.223 -0.272 0.000 2.179 113 L HA 0.002 4.342 4.340 0.000 0.000 0.208 113 L C 0.233 176.985 176.870 -0.198 0.000 1.096 113 L CA 1.011 55.624 54.840 -0.378 0.000 0.779 113 L CB -1.017 40.420 42.059 -1.036 0.000 0.922 113 L HN 0.236 nan 8.230 nan 0.000 0.443 114 D N -1.265 119.041 120.400 -0.156 0.000 2.686 114 D HA -0.250 4.390 4.640 0.000 0.000 0.235 114 D C -0.618 175.780 176.300 0.163 0.000 1.160 114 D CA 0.172 54.173 54.000 0.001 0.000 0.645 114 D CB -0.694 40.121 40.800 0.025 0.000 1.039 114 D HN 0.068 nan 8.370 nan 0.000 0.423 115 W N 1.004 122.306 121.300 0.005 0.000 2.253 115 W HA 0.207 4.867 4.660 0.000 0.000 0.322 115 W C 1.483 178.004 176.519 0.003 0.000 1.342 115 W CA -0.709 56.638 57.345 0.004 0.000 1.218 115 W CB 0.249 29.711 29.460 0.004 0.000 1.205 115 W HN 0.099 nan 8.180 nan 0.000 0.551 116 D N 2.082 122.605 120.400 0.205 0.000 2.221 116 D HA -0.207 4.433 4.640 0.000 0.000 0.204 116 D C 1.301 177.660 176.300 0.099 0.000 0.982 116 D CA 1.504 55.570 54.000 0.111 0.000 0.857 116 D CB -0.058 40.778 40.800 0.060 0.000 0.934 116 D HN 0.453 nan 8.370 nan 0.000 0.475 117 E N 0.394 120.664 120.200 0.117 0.000 2.150 117 E HA 0.046 4.396 4.350 0.000 0.000 0.193 117 E C 0.746 177.417 176.600 0.117 0.000 0.985 117 E CA 0.279 56.735 56.400 0.093 0.000 0.814 117 E CB 0.059 29.800 29.700 0.068 0.000 0.752 117 E HN 0.361 nan 8.360 nan 0.000 0.466 118 I N 1.237 121.908 120.570 0.168 0.000 2.322 118 I HA -0.012 4.158 4.170 0.000 0.000 0.292 118 I C 0.920 177.083 176.117 0.076 0.000 1.060 118 I CA -0.324 61.051 61.300 0.124 0.000 1.309 118 I CB 1.396 39.475 38.000 0.133 0.000 1.415 118 I HN -0.102 nan 8.210 nan 0.000 0.492 119 V N 5.892 125.838 119.914 0.053 0.000 2.453 119 V HA 0.083 4.203 4.120 0.000 0.000 0.247 119 V C 1.097 177.206 176.094 0.026 0.000 1.048 119 V CA 1.419 63.740 62.300 0.036 0.000 1.049 119 V CB -0.523 31.317 31.823 0.028 0.000 0.672 119 V HN 0.982 nan 8.190 nan 0.000 0.457 120 G N -1.051 107.761 108.800 0.021 0.000 2.356 120 G HA2 0.512 4.473 3.960 0.000 0.000 0.294 120 G HA3 0.512 4.473 3.960 0.000 0.000 0.294 120 G C -0.927 173.971 174.900 -0.003 0.000 1.423 120 G CA 0.171 45.275 45.100 0.006 0.000 0.806 120 G HN 0.265 nan 8.290 nan 0.000 0.527 121 T N -2.131 112.412 114.554 -0.018 0.000 2.900 121 T HA 0.764 5.115 4.350 0.000 0.000 0.295 121 T C -1.239 173.435 174.700 -0.043 0.000 1.044 121 T CA -0.661 61.418 62.100 -0.035 0.000 0.995 121 T CB 1.894 70.728 68.868 -0.056 0.000 1.072 121 T HN 0.640 nan 8.240 nan 0.000 0.473 122 I N 1.741 122.276 120.570 -0.059 0.000 2.499 122 I HA 0.514 4.684 4.170 0.000 0.000 0.288 122 I C -0.525 175.513 176.117 -0.131 0.000 1.048 122 I CA -0.327 60.933 61.300 -0.067 0.000 1.062 122 I CB 1.889 39.871 38.000 -0.031 0.000 1.238 122 I HN 0.876 nan 8.210 nan 0.000 0.426 123 C N 4.188 123.335 119.300 -0.254 0.000 2.411 123 C HA 0.874 5.335 4.460 0.000 0.000 0.330 123 C C 1.138 175.985 174.990 -0.238 0.000 1.224 123 C CA -0.369 58.416 59.018 -0.388 0.000 1.770 123 C CB 0.745 27.998 27.740 -0.811 0.000 2.297 123 C HN 0.987 nan 8.230 nan 0.000 0.507 124 G N 0.961 109.693 108.800 -0.113 0.000 3.441 124 G HA2 0.231 4.192 3.960 0.000 0.000 0.195 124 G HA3 0.231 4.192 3.960 0.000 0.000 0.195 124 G C 0.422 175.347 174.900 0.042 0.000 1.633 124 G CA 0.554 45.655 45.100 0.003 0.000 0.895 124 G HN 0.646 nan 8.290 nan 0.000 0.654 125 D N -1.004 119.410 120.400 0.024 0.000 2.369 125 D HA 0.040 4.680 4.640 0.000 0.000 0.231 125 D C 1.143 177.446 176.300 0.005 0.000 0.967 125 D CA 1.294 55.314 54.000 0.033 0.000 0.905 125 D CB 0.325 41.138 40.800 0.022 0.000 1.044 125 D HN 0.290 nan 8.370 nan 0.000 0.487 126 D N -1.554 118.835 120.400 -0.019 0.000 2.556 126 D HA 0.162 4.802 4.640 0.000 0.000 0.237 126 D C -0.570 175.695 176.300 -0.059 0.000 1.296 126 D CA -0.124 53.854 54.000 -0.036 0.000 0.807 126 D CB 0.297 41.077 40.800 -0.035 0.000 1.084 126 D HN -0.108 nan 8.370 nan 0.000 0.510 127 T N 0.273 114.791 114.554 -0.061 0.000 2.886 127 T HA 0.452 4.802 4.350 0.000 0.000 0.292 127 T C -1.345 173.304 174.700 -0.086 0.000 1.012 127 T CA -0.628 61.430 62.100 -0.071 0.000 0.982 127 T CB 2.012 70.847 68.868 -0.055 0.000 1.018 127 T HN 0.203 nan 8.240 nan 0.000 0.451 128 C N 4.913 124.163 119.300 -0.083 0.000 2.319 128 C HA 0.759 5.219 4.460 0.000 0.000 0.323 128 C C -0.539 174.416 174.990 -0.059 0.000 1.277 128 C CA -0.881 58.083 59.018 -0.091 0.000 1.517 128 C CB -0.788 26.901 27.740 -0.086 0.000 2.206 128 C HN 0.851 nan 8.230 nan 0.000 0.486 129 L N 8.044 129.234 121.223 -0.055 0.000 2.257 129 L HA 0.619 4.959 4.340 0.000 0.000 0.290 129 L C -0.422 176.436 176.870 -0.021 0.000 1.044 129 L CA 0.116 54.938 54.840 -0.030 0.000 0.810 129 L CB 0.625 42.668 42.059 -0.026 0.000 1.193 129 L HN 0.616 nan 8.230 nan 0.000 0.425 130 I N 6.729 127.298 120.570 -0.002 0.000 2.306 130 I HA 0.263 4.433 4.170 0.000 0.000 0.288 130 I C -0.464 175.667 176.117 0.024 0.000 1.036 130 I CA -0.453 60.855 61.300 0.013 0.000 1.221 130 I CB 0.973 38.995 38.000 0.037 0.000 1.385 130 I HN 0.492 nan 8.210 nan 0.000 0.472 131 I N 6.391 126.973 120.570 0.019 0.000 2.322 131 I HA 0.162 4.332 4.170 0.000 0.000 0.292 131 I C 0.073 176.211 176.117 0.035 0.000 1.060 131 I CA 0.285 61.599 61.300 0.023 0.000 1.309 131 I CB 0.447 38.456 38.000 0.015 0.000 1.415 131 I HN 0.561 nan 8.210 nan 0.000 0.492 132 C N 5.076 124.400 119.300 0.040 0.000 2.358 132 C HA 0.354 4.814 4.460 0.000 0.000 0.354 132 C C 2.092 177.103 174.990 0.035 0.000 1.183 132 C CA -0.659 58.388 59.018 0.048 0.000 2.150 132 C CB 1.540 29.313 27.740 0.055 0.000 2.361 132 C HN 0.836 nan 8.230 nan 0.000 0.535 133 R N 0.347 120.868 120.500 0.035 0.000 2.081 133 R HA -0.037 4.303 4.340 0.000 0.000 0.235 133 R C 0.800 177.112 176.300 0.019 0.000 1.131 133 R CA 1.697 57.812 56.100 0.025 0.000 0.960 133 R CB 0.048 30.363 30.300 0.024 0.000 0.856 133 R HN 0.981 nan 8.270 nan 0.000 0.436 134 T N -5.343 109.222 114.554 0.018 0.000 2.864 134 T HA 0.351 4.701 4.350 0.000 0.000 0.299 134 T C -2.439 172.270 174.700 0.014 0.000 1.166 134 T CA -1.897 60.211 62.100 0.013 0.000 1.007 134 T CB 2.148 71.021 68.868 0.009 0.000 1.219 134 T HN -0.262 nan 8.240 nan 0.000 0.506 135 P HA -0.034 nan 4.420 nan 0.000 0.218 135 P C 1.413 178.719 177.300 0.009 0.000 1.148 135 P CA 0.904 64.011 63.100 0.012 0.000 0.822 135 P CB 0.155 31.861 31.700 0.009 0.000 0.784 136 K N 0.005 120.408 120.400 0.005 0.000 2.057 136 K HA -0.165 4.155 4.320 0.000 0.000 0.207 136 K C 1.478 178.076 176.600 -0.004 0.000 1.049 136 K CA 1.651 57.937 56.287 -0.002 0.000 0.931 136 K CB -0.473 32.024 32.500 -0.005 0.000 0.714 136 K HN -0.047 nan 8.250 nan 0.000 0.440 137 D N 0.440 120.842 120.400 0.002 0.000 2.178 137 D HA -0.107 4.533 4.640 0.000 0.000 0.202 137 D C 1.768 178.079 176.300 0.018 0.000 0.974 137 D CA 1.218 55.221 54.000 0.005 0.000 0.841 137 D CB -0.080 40.731 40.800 0.019 0.000 0.953 137 D HN 0.393 nan 8.370 nan 0.000 0.478 138 A N 1.093 123.928 122.820 0.026 0.000 1.898 138 A HA -0.187 4.133 4.320 0.000 0.000 0.216 138 A C 2.086 179.690 177.584 0.033 0.000 1.181 138 A CA 1.862 53.923 52.037 0.040 0.000 0.620 138 A CB -0.351 18.671 19.000 0.036 0.000 0.819 138 A HN 0.099 nan 8.150 nan 0.000 0.442 139 K N 0.805 121.215 120.400 0.016 0.000 2.063 139 K HA -0.189 4.131 4.320 0.000 0.000 0.208 139 K C 1.913 178.510 176.600 -0.005 0.000 1.048 139 K CA 2.281 58.573 56.287 0.009 0.000 0.928 139 K CB -0.337 32.163 32.500 0.000 0.000 0.713 139 K HN 0.413 nan 8.250 nan 0.000 0.442 140 K N -0.113 120.273 120.400 -0.024 0.000 2.002 140 K HA -0.068 4.252 4.320 0.000 0.000 0.209 140 K C 1.833 178.384 176.600 -0.082 0.000 1.048 140 K CA 1.679 57.926 56.287 -0.067 0.000 0.930 140 K CB -0.454 31.994 32.500 -0.088 0.000 0.714 140 K HN 0.010 nan 8.250 nan 0.000 0.438 141 V N 0.900 120.800 119.914 -0.025 0.000 2.332 141 V HA -0.256 3.864 4.120 0.000 0.000 0.248 141 V C 2.490 178.655 176.094 0.117 0.000 1.055 141 V CA 2.116 64.457 62.300 0.068 0.000 1.038 141 V CB -0.624 31.328 31.823 0.215 0.000 0.651 141 V HN 0.606 nan 8.190 nan 0.000 0.450 142 S N 0.420 116.170 115.700 0.084 0.000 2.370 142 S HA -0.234 4.236 4.470 0.000 0.000 0.226 142 S C 1.897 176.530 174.600 0.056 0.000 1.033 142 S CA 1.999 60.252 58.200 0.089 0.000 1.011 142 S CB -0.441 62.800 63.200 0.068 0.000 0.852 142 S HN 0.679 nan 8.310 nan 0.000 0.457 143 N N 1.019 119.725 118.700 0.011 0.000 2.142 143 N HA -0.033 4.707 4.740 0.000 0.000 0.186 143 N C 1.901 177.396 175.510 -0.025 0.000 1.023 143 N CA 0.965 54.006 53.050 -0.015 0.000 0.852 143 N CB -0.610 37.855 38.487 -0.036 0.000 0.998 143 N HN 0.439 nan 8.380 nan 0.000 0.424 144 Q N 0.668 120.433 119.800 -0.058 0.000 2.167 144 Q HA 0.033 4.373 4.340 0.000 0.000 0.202 144 Q C 2.251 178.317 176.000 0.110 0.000 0.970 144 Q CA 0.562 56.327 55.803 -0.063 0.000 0.855 144 Q CB -0.187 28.337 28.738 -0.357 0.000 0.911 144 Q HN 0.433 nan 8.270 nan 0.000 0.438 145 L N -0.145 121.186 121.223 0.180 0.000 2.027 145 L HA -0.163 4.177 4.340 0.000 0.000 0.206 145 L C 2.363 179.237 176.870 0.005 0.000 1.074 145 L CA 0.864 55.811 54.840 0.178 0.000 0.745 145 L CB -0.486 41.694 42.059 0.201 0.000 0.898 145 L HN 0.203 nan 8.230 nan 0.000 0.433 146 L N -0.244 120.959 121.223 -0.033 0.000 2.275 146 L HA -0.151 4.189 4.340 0.000 0.000 0.215 146 L C 2.741 179.543 176.870 -0.113 0.000 1.119 146 L CA 1.242 56.000 54.840 -0.137 0.000 0.790 146 L CB -0.487 41.528 42.059 -0.073 0.000 0.919 146 L HN 0.401 nan 8.230 nan 0.000 0.443 147 S N -0.537 115.132 115.700 -0.052 0.000 2.515 147 S HA -0.085 4.385 4.470 0.000 0.000 0.231 147 S C 1.644 176.222 174.600 -0.036 0.000 0.987 147 S CA 0.490 58.665 58.200 -0.040 0.000 0.936 147 S CB -0.200 62.985 63.200 -0.025 0.000 0.766 147 S HN 0.446 nan 8.310 nan 0.000 0.528 148 M N 0.604 120.181 119.600 -0.037 0.000 2.494 148 M HA 0.335 4.815 4.480 0.000 0.000 0.232 148 M C -0.401 175.852 176.300 -0.079 0.000 1.137 148 M CA -0.179 55.104 55.300 -0.029 0.000 1.012 148 M CB -0.059 32.549 32.600 0.013 0.000 1.567 148 M HN 0.216 nan 8.290 nan 0.000 0.486 149 L N 0.000 121.141 121.223 -0.137 0.000 0.000 149 L HA 0.000 4.340 4.340 0.000 0.000 0.000 149 L CA 0.000 54.734 54.840 -0.176 0.000 0.000 149 L CB 0.000 41.870 42.059 -0.315 0.000 0.000 149 L HN 0.000 nan 8.230 nan 0.000 0.000