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 1z0n_1_C DATA FIRST_RESID 77 DATA SEQUENCE ARPTVFRWTG GGKEVYLSGS FNNWSKLPXT RSQNNFVAIL DLPEGEHQYK DATA SEQUENCE FFVDGQWTHD PSEPIVTSQL GTVNNIIQVK 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 77 A HA 0.000 nan 4.320 nan 0.000 0.244 77 A C 0.000 177.574 177.584 -0.016 0.000 1.274 77 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 77 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 78 R N 0.163 120.643 120.500 -0.033 0.000 2.566 78 R HA 0.555 4.889 4.340 -0.010 0.000 0.271 78 R C -3.188 173.075 176.300 -0.061 0.000 1.071 78 R CA -1.672 54.406 56.100 -0.038 0.000 0.915 78 R CB 2.286 32.569 30.300 -0.028 0.000 1.228 78 R HN 0.429 nan 8.270 nan 0.000 0.449 79 P HA 0.054 nan 4.420 nan 0.000 0.260 79 P C -1.133 176.114 177.300 -0.090 0.000 1.207 79 P CA 0.383 63.446 63.100 -0.062 0.000 0.780 79 P CB 0.757 32.430 31.700 -0.045 0.000 0.789 80 T N 3.386 117.869 114.554 -0.119 0.000 2.786 80 T HA 0.333 4.677 4.350 -0.010 0.000 0.283 80 T C 0.012 174.564 174.700 -0.246 0.000 0.992 80 T CA -0.473 61.495 62.100 -0.220 0.000 0.954 80 T CB 0.874 69.567 68.868 -0.291 0.000 0.934 80 T HN -0.067 nan 8.240 nan 0.000 0.440 81 V N 4.537 124.275 119.914 -0.293 0.000 2.465 81 V HA 0.488 4.602 4.120 -0.010 0.000 0.279 81 V C -0.670 175.201 176.094 -0.371 0.000 1.045 81 V CA -0.596 61.598 62.300 -0.178 0.000 0.938 81 V CB 0.410 32.183 31.823 -0.084 0.000 0.986 81 V HN 0.740 nan 8.190 nan 0.000 0.467 82 F N 4.221 124.174 119.950 0.006 0.000 2.458 82 F HA 0.683 5.202 4.527 -0.013 0.000 0.336 82 F C 0.531 176.470 175.800 0.232 0.000 1.114 82 F CA -0.682 57.387 58.000 0.114 0.000 0.987 82 F CB 1.616 40.665 39.000 0.081 0.000 1.130 82 F HN 0.277 nan 8.300 nan 0.000 0.458 83 R N 2.655 123.410 120.500 0.425 0.000 2.476 83 R HA 0.194 4.528 4.340 -0.010 0.000 0.305 83 R C -1.533 174.935 176.300 0.279 0.000 0.965 83 R CA -0.676 55.605 56.100 0.301 0.000 0.867 83 R CB 2.199 32.587 30.300 0.146 0.000 1.176 83 R HN 0.761 nan 8.270 nan 0.000 0.447 84 W N 4.790 126.095 121.300 0.008 0.000 2.316 84 W HA 0.126 4.778 4.660 -0.014 0.000 0.308 84 W C -0.135 176.363 176.519 -0.035 0.000 1.106 84 W CA -0.363 56.835 57.345 -0.245 0.000 1.262 84 W CB 1.573 30.774 29.460 -0.432 0.000 1.233 84 W HN 0.686 nan 8.180 nan 0.000 0.447 85 T N 0.964 115.047 114.554 -0.785 0.000 3.129 85 T HA 0.155 4.499 4.350 -0.010 0.000 0.267 85 T C 1.147 175.393 174.700 -0.756 0.000 1.018 85 T CA 0.296 62.065 62.100 -0.552 0.000 0.903 85 T CB 0.479 69.148 68.868 -0.332 0.000 1.067 85 T HN 0.461 nan 8.240 nan 0.000 0.549 86 G N 0.533 108.402 108.800 -1.551 0.000 3.042 86 G HA2 0.526 4.480 3.960 -0.010 0.000 0.212 86 G HA3 0.526 4.480 3.960 -0.010 0.000 0.212 86 G C 0.917 175.719 174.900 -0.163 0.000 1.166 86 G CA -0.026 44.501 45.100 -0.956 0.000 0.767 86 G HN 1.038 nan 8.290 nan 0.000 0.546 87 G N -1.348 107.452 108.800 -0.000 0.000 2.796 87 G HA2 0.472 4.426 3.960 -0.010 0.000 0.571 87 G HA3 0.472 4.426 3.960 -0.010 0.000 0.571 87 G C 0.350 175.493 174.900 0.404 0.000 1.370 87 G CA 0.003 45.244 45.100 0.235 0.000 0.856 87 G HN 2.184 nan 8.290 nan 0.000 0.538 88 G N -1.366 107.605 108.800 0.285 0.000 2.423 88 G HA2 0.452 4.406 3.960 -0.010 0.000 0.684 88 G HA3 0.452 4.406 3.960 -0.010 0.000 0.684 88 G C 0.280 175.324 174.900 0.241 0.000 1.309 88 G CA 0.657 45.862 45.100 0.175 0.000 0.950 88 G HN 1.511 nan 8.290 nan 0.000 0.587 89 K N -0.606 119.861 120.400 0.112 0.000 2.325 89 K HA 0.281 4.595 4.320 -0.010 0.000 0.203 89 K C 0.442 177.127 176.600 0.142 0.000 1.128 89 K CA 0.572 56.969 56.287 0.183 0.000 0.931 89 K CB 0.428 32.986 32.500 0.096 0.000 1.125 89 K HN 0.424 nan 8.250 nan 0.000 0.487 90 E N 1.635 121.812 120.200 -0.040 0.000 2.141 90 E HA 0.241 4.584 4.350 -0.010 0.000 0.259 90 E C -1.700 174.723 176.600 -0.295 0.000 0.883 90 E CA -0.510 55.827 56.400 -0.105 0.000 0.744 90 E CB 2.187 31.919 29.700 0.054 0.000 1.150 90 E HN -0.044 nan 8.360 nan 0.000 0.420 91 V N 4.405 123.943 119.914 -0.627 0.000 2.448 91 V HA 0.376 4.490 4.120 -0.010 0.000 0.295 91 V C -0.967 174.870 176.094 -0.430 0.000 1.025 91 V CA -0.747 61.164 62.300 -0.649 0.000 0.859 91 V CB 0.682 31.763 31.823 -1.236 0.000 0.988 91 V HN 0.529 nan 8.190 nan 0.000 0.431 92 Y N 3.881 124.114 120.300 -0.112 0.000 2.509 92 Y HA 0.699 5.245 4.550 -0.006 0.000 0.341 92 Y C -0.171 175.748 175.900 0.032 0.000 1.038 92 Y CA -1.006 57.083 58.100 -0.018 0.000 1.089 92 Y CB 1.885 40.325 38.460 -0.034 0.000 1.241 92 Y HN 0.522 nan 8.280 nan 0.000 0.468 93 L N 1.939 123.264 121.223 0.170 0.000 2.309 93 L HA 0.716 5.050 4.340 -0.010 0.000 0.282 93 L C -0.339 176.529 176.870 -0.002 0.000 1.036 93 L CA 0.079 54.940 54.840 0.035 0.000 0.806 93 L CB 1.368 43.397 42.059 -0.051 0.000 1.220 93 L HN 0.575 nan 8.230 nan 0.000 0.429 94 S N 2.820 118.487 115.700 -0.056 0.000 2.540 94 S HA 0.973 5.437 4.470 -0.010 0.000 0.275 94 S C -0.636 173.659 174.600 -0.508 0.000 1.123 94 S CA 0.147 58.289 58.200 -0.096 0.000 0.907 94 S CB 1.389 64.749 63.200 0.267 0.000 1.081 94 S HN 1.175 nan 8.310 nan 0.000 0.476 95 G N 0.925 108.929 108.800 -1.326 0.000 2.550 95 G HA2 0.402 4.356 3.960 -0.010 0.000 0.293 95 G HA3 0.402 4.356 3.960 -0.010 0.000 0.293 95 G C 0.537 173.975 174.900 -2.436 0.000 1.402 95 G CA 0.064 43.789 45.100 -2.292 0.000 0.784 95 G HN 1.161 nan 8.290 nan 0.000 0.482 96 S N -0.730 113.932 115.700 -1.730 0.000 2.442 96 S HA -0.104 4.360 4.470 -0.010 0.000 0.236 96 S C 1.992 176.278 174.600 -0.523 0.000 1.007 96 S CA 2.105 59.798 58.200 -0.845 0.000 0.965 96 S CB -0.619 62.462 63.200 -0.198 0.000 0.773 96 S HN 0.919 nan 8.310 nan 0.000 0.504 97 F N 3.199 122.997 119.950 -0.254 0.000 2.456 97 F HA 0.268 4.791 4.527 -0.007 0.000 0.298 97 F C 1.257 176.958 175.800 -0.165 0.000 1.104 97 F CA 0.403 58.326 58.000 -0.128 0.000 1.435 97 F CB -0.985 37.937 39.000 -0.130 0.000 1.078 97 F HN 0.341 nan 8.300 nan 0.000 0.546 98 N N -0.342 118.192 118.700 -0.276 0.000 2.338 98 N HA 0.066 4.799 4.740 -0.010 0.000 0.251 98 N C -0.149 175.244 175.510 -0.195 0.000 1.199 98 N CA -0.285 52.686 53.050 -0.132 0.000 0.879 98 N CB -0.904 37.564 38.487 -0.031 0.000 1.159 98 N HN 0.175 nan 8.380 nan 0.000 0.514 99 N N 0.170 118.718 118.700 -0.253 0.000 2.721 99 N HA -0.252 4.481 4.740 -0.010 0.000 0.249 99 N C -1.108 174.402 175.510 -0.000 0.000 1.072 99 N CA 1.034 54.017 53.050 -0.110 0.000 0.710 99 N CB -1.796 36.689 38.487 -0.004 0.000 0.993 99 N HN 0.642 nan 8.380 nan 0.000 0.547 100 W N -2.335 118.891 121.300 -0.122 0.000 3.750 100 W HA -0.281 4.373 4.660 -0.008 0.000 0.329 100 W C 0.465 176.978 176.519 -0.011 0.000 1.247 100 W CA 0.527 57.834 57.345 -0.064 0.000 0.698 100 W CB -2.211 27.209 29.460 -0.066 0.000 2.324 100 W HN 0.167 nan 8.180 nan 0.000 1.357 101 S N -0.145 115.576 115.700 0.034 0.000 2.645 101 S HA 0.498 4.962 4.470 -0.010 0.000 0.266 101 S C 0.492 175.066 174.600 -0.044 0.000 1.258 101 S CA -0.674 57.522 58.200 -0.008 0.000 0.990 101 S CB 1.046 64.231 63.200 -0.025 0.000 0.967 101 S HN 0.070 nan 8.310 nan 0.000 0.556 102 K N 1.316 121.654 120.400 -0.104 0.000 2.334 102 K HA 0.381 4.695 4.320 -0.010 0.000 0.265 102 K C -1.164 175.514 176.600 0.130 0.000 1.039 102 K CA -0.425 55.801 56.287 -0.102 0.000 0.920 102 K CB 0.846 33.040 32.500 -0.509 0.000 1.160 102 K HN 0.275 nan 8.250 nan 0.000 0.451 103 L N 5.740 127.063 121.223 0.167 0.000 2.265 103 L HA 0.391 4.725 4.340 -0.010 0.000 0.288 103 L C -2.469 174.499 176.870 0.165 0.000 1.058 103 L CA -1.852 53.081 54.840 0.155 0.000 0.809 103 L CB 0.481 42.583 42.059 0.070 0.000 1.179 103 L HN 0.407 nan 8.230 nan 0.000 0.429 107 R N 2.151 122.563 120.500 -0.147 0.000 2.489 107 R HA 0.463 4.797 4.340 -0.010 0.000 0.287 107 R C -0.083 176.055 176.300 -0.270 0.000 1.053 107 R CA 0.115 55.923 56.100 -0.486 0.000 1.036 107 R CB 0.309 30.302 30.300 -0.512 0.000 0.966 107 R HN 0.671 nan 8.270 nan 0.000 0.432 108 S N 4.080 119.614 115.700 -0.277 0.000 2.571 108 S HA 0.146 4.610 4.470 -0.010 0.000 0.238 108 S C -1.284 173.229 174.600 -0.145 0.000 1.153 108 S CA -0.804 57.305 58.200 -0.152 0.000 1.141 108 S CB 0.870 64.021 63.200 -0.082 0.000 1.133 108 S HN 0.828 nan 8.310 nan 0.000 0.464 109 Q N 3.042 122.762 119.800 -0.134 0.000 2.436 109 Q HA -0.264 4.070 4.340 -0.010 0.000 0.362 109 Q C 0.627 176.555 176.000 -0.119 0.000 1.423 109 Q CA 0.857 56.597 55.803 -0.105 0.000 1.014 109 Q CB -2.140 26.555 28.738 -0.071 0.000 1.177 109 Q HN 1.538 nan 8.270 nan 0.000 0.324 110 N N -2.515 116.098 118.700 -0.146 0.000 2.853 110 N HA -0.300 4.434 4.740 -0.010 0.000 0.239 110 N C -0.716 174.718 175.510 -0.125 0.000 0.967 110 N CA 2.216 55.195 53.050 -0.118 0.000 0.973 110 N CB -0.605 37.848 38.487 -0.057 0.000 1.104 110 N HN 0.600 nan 8.380 nan 0.000 0.602 111 N N -0.740 117.853 118.700 -0.178 0.000 2.471 111 N HA 0.624 5.358 4.740 -0.010 0.000 0.288 111 N C -1.162 174.205 175.510 -0.239 0.000 1.220 111 N CA -0.255 52.742 53.050 -0.089 0.000 0.893 111 N CB 0.404 38.867 38.487 -0.040 0.000 1.256 111 N HN 0.150 nan 8.380 nan 0.000 0.534 112 F N -0.193 119.816 119.950 0.099 0.000 2.520 112 F HA 0.567 5.091 4.527 -0.004 0.000 0.322 112 F C 0.112 176.001 175.800 0.149 0.000 1.103 112 F CA -0.840 57.238 58.000 0.130 0.000 0.926 112 F CB 1.745 40.859 39.000 0.189 0.000 1.154 112 F HN -0.050 nan 8.300 nan 0.000 0.453 113 V N 2.423 122.500 119.914 0.273 0.000 2.925 113 V HA 0.945 5.059 4.120 -0.010 0.000 0.311 113 V C -1.480 174.742 176.094 0.212 0.000 1.104 113 V CA -0.542 61.893 62.300 0.225 0.000 0.954 113 V CB 1.888 33.783 31.823 0.121 0.000 1.022 113 V HN 0.972 nan 8.190 nan 0.000 0.427 114 A N 5.876 128.837 122.820 0.235 0.000 2.486 114 A HA 0.857 5.171 4.320 -0.010 0.000 0.300 114 A C -1.443 176.254 177.584 0.188 0.000 1.048 114 A CA -0.483 51.658 52.037 0.174 0.000 0.696 114 A CB 1.621 20.706 19.000 0.142 0.000 1.278 114 A HN 1.202 nan 8.150 nan 0.000 0.405 115 I N 2.503 123.134 120.570 0.101 0.000 2.418 115 I HA 0.634 4.798 4.170 -0.010 0.000 0.287 115 I C -1.622 174.507 176.117 0.020 0.000 1.008 115 I CA -0.850 60.491 61.300 0.068 0.000 1.104 115 I CB 0.875 38.889 38.000 0.024 0.000 1.264 115 I HN 0.610 nan 8.210 nan 0.000 0.438 116 L N 6.406 127.633 121.223 0.006 0.000 2.381 116 L HA 0.487 4.821 4.340 -0.010 0.000 0.268 116 L C -1.136 175.667 176.870 -0.112 0.000 0.997 116 L CA -0.962 53.824 54.840 -0.089 0.000 0.818 116 L CB 2.116 44.042 42.059 -0.222 0.000 1.310 116 L HN 0.487 nan 8.230 nan 0.000 0.416 117 D N 4.464 124.796 120.400 -0.114 0.000 2.393 117 D HA 0.385 5.019 4.640 -0.010 0.000 0.232 117 D C -0.370 175.848 176.300 -0.136 0.000 1.192 117 D CA 0.202 54.142 54.000 -0.100 0.000 0.882 117 D CB 1.009 41.771 40.800 -0.063 0.000 1.038 117 D HN 0.197 nan 8.370 nan 0.000 0.499 118 L N 4.102 125.226 121.223 -0.164 0.000 2.325 118 L HA 0.412 4.746 4.340 -0.010 0.000 0.278 118 L C -2.042 174.797 176.870 -0.052 0.000 1.023 118 L CA -1.981 52.731 54.840 -0.214 0.000 0.811 118 L CB 2.041 43.809 42.059 -0.485 0.000 1.249 118 L HN 0.050 nan 8.230 nan 0.000 0.431 119 P HA 0.000 nan 4.420 nan 0.000 0.272 119 P C -0.627 176.800 177.300 0.211 0.000 1.230 119 P CA -0.365 62.809 63.100 0.123 0.000 0.788 119 P CB 0.614 32.396 31.700 0.138 0.000 0.949 120 E N 0.294 120.567 120.200 0.122 0.000 2.442 120 E HA 0.287 4.631 4.350 -0.010 0.000 0.262 120 E C 0.547 177.204 176.600 0.096 0.000 1.004 120 E CA 0.734 57.196 56.400 0.104 0.000 0.928 120 E CB -0.251 29.483 29.700 0.055 0.000 0.937 120 E HN 0.748 nan 8.360 nan 0.000 0.446 121 G N 3.349 112.193 108.800 0.074 0.000 2.306 121 G HA2 -0.169 3.785 3.960 -0.010 0.000 0.262 121 G HA3 -0.169 3.785 3.960 -0.010 0.000 0.262 121 G C -1.107 173.741 174.900 -0.087 0.000 1.263 121 G CA -0.418 44.669 45.100 -0.022 0.000 1.088 121 G HN 0.609 nan 8.290 nan 0.000 0.489 122 E N 0.306 120.393 120.200 -0.190 0.000 2.197 122 E HA 0.573 4.917 4.350 -0.010 0.000 0.281 122 E C -0.809 175.610 176.600 -0.301 0.000 0.995 122 E CA -0.652 55.680 56.400 -0.115 0.000 0.808 122 E CB 0.516 30.199 29.700 -0.030 0.000 1.093 122 E HN 0.482 nan 8.360 nan 0.000 0.394 123 H N 3.237 122.435 119.070 0.213 0.000 2.689 123 H HA 0.225 4.776 4.556 -0.008 0.000 0.346 123 H C -0.703 174.841 175.328 0.359 0.000 1.037 123 H CA -0.655 55.570 56.048 0.296 0.000 1.234 123 H CB 1.551 31.563 29.762 0.417 0.000 1.572 123 H HN 0.495 nan 8.280 nan 0.000 0.524 124 Q N 2.303 122.311 119.800 0.345 0.000 2.230 124 Q HA 0.420 4.754 4.340 -0.010 0.000 0.253 124 Q C -0.963 175.168 176.000 0.218 0.000 0.919 124 Q CA -0.784 55.206 55.803 0.312 0.000 0.908 124 Q CB 2.274 31.192 28.738 0.302 0.000 1.245 124 Q HN 0.633 nan 8.270 nan 0.000 0.437 125 Y N -1.251 119.142 120.300 0.155 0.000 2.689 125 Y HA 0.747 5.292 4.550 -0.007 0.000 0.333 125 Y C -1.569 174.426 175.900 0.159 0.000 1.208 125 Y CA -1.225 56.852 58.100 -0.038 0.000 1.055 125 Y CB 1.644 40.095 38.460 -0.015 0.000 1.304 125 Y HN 0.553 nan 8.280 nan 0.000 0.455 126 K N 0.516 120.982 120.400 0.110 0.000 2.578 126 K HA 0.662 4.976 4.320 -0.010 0.000 0.287 126 K C -2.332 174.174 176.600 -0.156 0.000 1.010 126 K CA -0.670 55.675 56.287 0.097 0.000 0.889 126 K CB 1.855 34.663 32.500 0.512 0.000 1.514 126 K HN 0.608 nan 8.250 nan 0.000 0.424 127 F N 1.155 121.252 119.950 0.245 0.000 2.507 127 F HA 0.523 5.043 4.527 -0.013 0.000 0.327 127 F C -0.510 175.245 175.800 -0.075 0.000 1.068 127 F CA -0.718 57.275 58.000 -0.012 0.000 0.965 127 F CB 1.257 40.019 39.000 -0.398 0.000 1.192 127 F HN 0.276 nan 8.300 nan 0.000 0.476 128 F N 2.873 122.707 119.950 -0.192 0.000 2.366 128 F HA 0.633 5.153 4.527 -0.012 0.000 0.366 128 F C -1.136 174.490 175.800 -0.290 0.000 1.096 128 F CA -0.951 56.798 58.000 -0.418 0.000 1.060 128 F CB 0.793 39.386 39.000 -0.678 0.000 1.282 128 F HN 0.099 nan 8.300 nan 0.000 0.450 129 V N 5.574 125.130 119.914 -0.597 0.000 2.334 129 V HA 0.243 4.357 4.120 -0.010 0.000 0.281 129 V C -0.545 175.267 176.094 -0.470 0.000 1.016 129 V CA -0.931 61.054 62.300 -0.525 0.000 0.832 129 V CB 1.130 32.600 31.823 -0.588 0.000 0.999 129 V HN 0.698 nan 8.190 nan 0.000 0.439 130 D N 4.709 124.911 120.400 -0.330 0.000 2.686 130 D HA -0.201 4.433 4.640 -0.010 0.000 0.235 130 D C 1.322 177.410 176.300 -0.353 0.000 1.160 130 D CA 1.723 55.583 54.000 -0.234 0.000 0.645 130 D CB -0.978 39.737 40.800 -0.143 0.000 1.039 130 D HN 1.367 nan 8.370 nan 0.000 0.423 131 G N -0.945 107.468 108.800 -0.646 0.000 2.176 131 G HA2 -0.301 3.653 3.960 -0.010 0.000 0.253 131 G HA3 -0.301 3.653 3.960 -0.010 0.000 0.253 131 G C 0.057 174.338 174.900 -1.033 0.000 0.979 131 G CA 0.139 44.798 45.100 -0.734 0.000 0.641 131 G HN 0.387 nan 8.290 nan 0.000 0.530 132 Q N -0.790 118.351 119.800 -1.099 0.000 2.330 132 Q HA 0.432 4.766 4.340 -0.010 0.000 0.269 132 Q C -0.573 175.097 176.000 -0.551 0.000 1.022 132 Q CA -0.788 54.656 55.803 -0.597 0.000 0.796 132 Q CB 1.133 29.710 28.738 -0.268 0.000 1.271 132 Q HN 0.365 nan 8.270 nan 0.000 0.450 133 W N 2.152 123.383 121.300 -0.116 0.000 2.322 133 W HA 0.160 4.815 4.660 -0.009 0.000 0.328 133 W C 0.198 176.734 176.519 0.029 0.000 1.395 133 W CA 0.480 57.878 57.345 0.088 0.000 1.267 133 W CB 0.730 30.279 29.460 0.147 0.000 1.259 133 W HN 0.237 nan 8.180 nan 0.000 0.560 134 T N 3.468 118.185 114.554 0.272 0.000 2.991 134 T HA 0.136 4.480 4.350 -0.010 0.000 0.303 134 T C -0.410 174.478 174.700 0.314 0.000 1.015 134 T CA -0.871 61.326 62.100 0.162 0.000 1.007 134 T CB 0.863 69.672 68.868 -0.099 0.000 1.034 134 T HN 0.373 nan 8.240 nan 0.000 0.446 135 H N 1.076 120.328 119.070 0.305 0.000 2.508 135 H HA 0.543 5.093 4.556 -0.010 0.000 0.344 135 H C -1.051 174.581 175.328 0.506 0.000 1.192 135 H CA -0.757 55.516 56.048 0.375 0.000 1.290 135 H CB 1.125 31.014 29.762 0.212 0.000 1.571 135 H HN 0.418 nan 8.280 nan 0.000 0.555 136 D N 2.371 123.136 120.400 0.609 0.000 2.347 136 D HA 0.126 4.760 4.640 -0.010 0.000 0.235 136 D C -1.625 174.871 176.300 0.327 0.000 1.149 136 D CA -2.514 51.756 54.000 0.450 0.000 0.850 136 D CB 1.376 42.493 40.800 0.528 0.000 1.061 136 D HN 0.341 nan 8.370 nan 0.000 0.487 137 P HA -0.080 nan 4.420 nan 0.000 0.233 137 P C 0.930 178.325 177.300 0.157 0.000 1.167 137 P CA 0.497 63.734 63.100 0.228 0.000 0.770 137 P CB 0.207 31.988 31.700 0.135 0.000 0.837 138 S N -2.357 113.417 115.700 0.124 0.000 2.524 138 S HA 0.073 4.537 4.470 -0.010 0.000 0.216 138 S C 0.768 175.438 174.600 0.118 0.000 0.987 138 S CA -0.113 58.141 58.200 0.089 0.000 0.909 138 S CB -0.307 62.917 63.200 0.040 0.000 0.781 138 S HN -0.045 nan 8.310 nan 0.000 0.521 139 E N 1.887 122.191 120.200 0.173 0.000 2.235 139 E HA 0.523 4.867 4.350 -0.010 0.000 0.265 139 E C -2.964 173.739 176.600 0.172 0.000 0.940 139 E CA -2.762 53.752 56.400 0.191 0.000 0.819 139 E CB 0.523 30.392 29.700 0.281 0.000 1.206 139 E HN 0.092 nan 8.360 nan 0.000 0.409 140 P HA 0.081 nan 4.420 nan 0.000 0.266 140 P C -0.417 176.943 177.300 0.101 0.000 1.195 140 P CA 0.436 63.605 63.100 0.116 0.000 0.768 140 P CB 0.241 32.010 31.700 0.115 0.000 0.838 141 I N -0.040 120.570 120.570 0.066 0.000 2.828 141 I HA 0.814 4.978 4.170 -0.010 0.000 0.302 141 I C -0.490 175.630 176.117 0.004 0.000 1.101 141 I CA -1.427 59.887 61.300 0.023 0.000 1.031 141 I CB 2.412 40.407 38.000 -0.009 0.000 1.231 141 I HN 0.130 nan 8.210 nan 0.000 0.427 142 V N -0.306 119.599 119.914 -0.016 0.000 3.160 142 V HA 0.757 4.871 4.120 -0.010 0.000 0.310 142 V C 0.011 176.072 176.094 -0.055 0.000 1.181 142 V CA -0.496 61.792 62.300 -0.019 0.000 1.047 142 V CB 1.475 33.303 31.823 0.008 0.000 1.068 142 V HN 0.965 nan 8.190 nan 0.000 0.441 143 T N 0.111 114.632 114.554 -0.056 0.000 2.882 143 T HA 0.634 4.978 4.350 -0.010 0.000 0.287 143 T C 0.393 175.051 174.700 -0.070 0.000 0.992 143 T CA 0.194 62.247 62.100 -0.079 0.000 1.076 143 T CB 1.075 69.897 68.868 -0.077 0.000 0.961 143 T HN 1.646 nan 8.240 nan 0.000 0.490 144 S N 2.311 117.947 115.700 -0.107 0.000 2.634 144 S HA 0.143 4.607 4.470 -0.010 0.000 0.261 144 S C 1.258 175.796 174.600 -0.103 0.000 1.271 144 S CA -0.797 57.338 58.200 -0.109 0.000 0.985 144 S CB 0.444 63.524 63.200 -0.201 0.000 0.968 144 S HN 0.778 nan 8.310 nan 0.000 0.568 145 Q N -0.666 119.080 119.800 -0.091 0.000 2.291 145 Q HA -0.063 4.271 4.340 -0.010 0.000 0.206 145 Q C 1.664 177.603 176.000 -0.102 0.000 0.976 145 Q CA 0.781 56.536 55.803 -0.080 0.000 0.875 145 Q CB -0.430 28.271 28.738 -0.062 0.000 0.927 145 Q HN 0.704 nan 8.270 nan 0.000 0.450 146 L N -0.485 120.652 121.223 -0.144 0.000 2.478 146 L HA 0.068 4.401 4.340 -0.010 0.000 0.223 146 L C 1.140 177.920 176.870 -0.151 0.000 1.140 146 L CA 1.865 56.607 54.840 -0.163 0.000 0.842 146 L CB -0.176 41.742 42.059 -0.235 0.000 0.953 146 L HN 0.321 nan 8.230 nan 0.000 0.452 147 G N -1.315 107.401 108.800 -0.139 0.000 2.175 147 G HA2 -0.293 3.660 3.960 -0.010 0.000 0.244 147 G HA3 -0.293 3.660 3.960 -0.010 0.000 0.244 147 G C 0.527 175.342 174.900 -0.141 0.000 0.982 147 G CA 0.518 45.547 45.100 -0.119 0.000 0.641 147 G HN 0.713 nan 8.290 nan 0.000 0.527 148 T N -1.451 112.987 114.554 -0.193 0.000 2.882 148 T HA 0.622 4.966 4.350 -0.010 0.000 0.287 148 T C 0.256 174.834 174.700 -0.204 0.000 1.014 148 T CA -0.245 61.722 62.100 -0.220 0.000 1.049 148 T CB 2.549 71.218 68.868 -0.331 0.000 1.001 148 T HN 0.751 nan 8.240 nan 0.000 0.525 149 V N 3.519 123.315 119.914 -0.197 0.000 2.383 149 V HA 0.389 4.503 4.120 -0.010 0.000 0.275 149 V C -0.196 175.803 176.094 -0.157 0.000 1.036 149 V CA -0.858 61.312 62.300 -0.218 0.000 0.889 149 V CB 0.658 32.246 31.823 -0.391 0.000 0.985 149 V HN 0.848 nan 8.190 nan 0.000 0.459 150 N N 3.586 122.227 118.700 -0.099 0.000 2.319 150 N HA 0.416 5.150 4.740 -0.010 0.000 0.305 150 N C -0.461 175.013 175.510 -0.061 0.000 1.103 150 N CA -0.670 52.369 53.050 -0.019 0.000 0.815 150 N CB 1.576 40.116 38.487 0.089 0.000 1.288 150 N HN 0.612 nan 8.380 nan 0.000 0.493 151 N N 0.234 118.820 118.700 -0.190 0.000 2.415 151 N HA 0.306 5.040 4.740 -0.010 0.000 0.248 151 N C -0.463 174.909 175.510 -0.229 0.000 1.271 151 N CA 0.172 53.029 53.050 -0.322 0.000 0.913 151 N CB 1.143 39.185 38.487 -0.741 0.000 1.129 151 N HN 0.490 nan 8.380 nan 0.000 0.444 152 I N 1.213 121.816 120.570 0.056 0.000 2.619 152 I HA 0.476 4.640 4.170 -0.010 0.000 0.292 152 I C -1.507 174.843 176.117 0.388 0.000 1.100 152 I CA -0.546 60.904 61.300 0.250 0.000 1.043 152 I CB 1.012 39.106 38.000 0.156 0.000 1.239 152 I HN 0.417 nan 8.210 nan 0.000 0.420 153 I N 5.989 126.839 120.570 0.467 0.000 2.730 153 I HA 0.362 4.525 4.170 -0.010 0.000 0.298 153 I C -1.048 175.224 176.117 0.258 0.000 1.089 153 I CA -0.920 60.578 61.300 0.330 0.000 1.041 153 I CB 2.260 40.420 38.000 0.267 0.000 1.235 153 I HN 0.441 nan 8.210 nan 0.000 0.423 154 Q N 4.619 124.519 119.800 0.166 0.000 2.314 154 Q HA 0.425 4.759 4.340 -0.010 0.000 0.259 154 Q C -0.810 175.262 176.000 0.120 0.000 0.951 154 Q CA -0.626 55.258 55.803 0.135 0.000 0.909 154 Q CB 2.603 31.393 28.738 0.087 0.000 1.236 154 Q HN 0.338 nan 8.270 nan 0.000 0.444 155 V N 4.169 124.179 119.914 0.161 0.000 2.350 155 V HA 0.204 4.318 4.120 -0.010 0.000 0.276 155 V C 0.529 176.669 176.094 0.076 0.000 1.028 155 V CA -0.524 61.842 62.300 0.109 0.000 0.860 155 V CB 0.703 32.615 31.823 0.150 0.000 0.990 155 V HN 0.651 nan 8.190 nan 0.000 0.453 156 K N 0.000 120.425 120.400 0.042 0.000 2.780 156 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 156 K CA 0.000 56.306 56.287 0.032 0.000 0.838 156 K CB 0.000 32.513 32.500 0.022 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543