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 2c3v_1_A DATA FIRST_RESID 85 DATA SEQUENCE DATDITIYYK TGWTHPHIHY SLNQGAWTTL PGVPLTKSEX EGXVKVTIEA DATA SEQUENCE EEGSQLRAAF NNGSGQWDNN QGRDYDFSSG VHTLADGRIL SGTP 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 85 D HA 0.000 nan 4.640 nan 0.000 0.175 85 D C 0.000 176.306 176.300 0.010 0.000 2.045 85 D CA 0.000 54.006 54.000 0.010 0.000 0.868 85 D CB 0.000 40.807 40.800 0.011 0.000 0.688 86 A N 2.295 125.123 122.820 0.013 0.000 2.547 86 A HA 0.455 4.759 4.320 -0.027 0.000 0.233 86 A C 0.903 178.497 177.584 0.015 0.000 1.067 86 A CA 0.803 52.847 52.037 0.012 0.000 0.763 86 A CB 0.500 19.509 19.000 0.015 0.000 1.007 86 A HN 0.565 nan 8.150 nan 0.000 0.506 87 T N 0.079 114.639 114.554 0.010 0.000 3.429 87 T HA 0.142 4.476 4.350 -0.027 0.000 0.212 87 T C -0.001 174.702 174.700 0.005 0.000 0.980 87 T CA 0.174 62.279 62.100 0.008 0.000 1.201 87 T CB -0.361 68.508 68.868 0.002 0.000 1.289 87 T HN 0.715 nan 8.240 nan 0.000 0.346 88 D N 1.411 121.808 120.400 -0.005 0.000 2.378 88 D HA 0.229 4.853 4.640 -0.027 0.000 0.238 88 D C -0.344 175.949 176.300 -0.011 0.000 1.180 88 D CA 0.294 54.283 54.000 -0.018 0.000 0.895 88 D CB 0.468 41.250 40.800 -0.030 0.000 1.192 88 D HN 0.293 nan 8.370 nan 0.000 0.438 89 I N 1.286 121.837 120.570 -0.031 0.000 2.330 89 I HA 0.119 4.273 4.170 -0.027 0.000 0.286 89 I C 0.103 176.172 176.117 -0.080 0.000 1.025 89 I CA -0.259 61.034 61.300 -0.011 0.000 1.197 89 I CB 1.020 39.003 38.000 -0.028 0.000 1.358 89 I HN -0.046 nan 8.210 nan 0.000 0.467 90 T N 7.376 121.898 114.554 -0.055 0.000 2.771 90 T HA 0.647 4.981 4.350 -0.027 0.000 0.281 90 T C -0.173 174.443 174.700 -0.140 0.000 0.982 90 T CA -0.290 61.730 62.100 -0.134 0.000 0.978 90 T CB 1.193 69.997 68.868 -0.107 0.000 0.930 90 T HN 0.264 nan 8.240 nan 0.000 0.447 91 I N 3.185 123.578 120.570 -0.296 0.000 2.466 91 I HA 0.397 4.551 4.170 -0.027 0.000 0.289 91 I C -1.109 174.808 176.117 -0.332 0.000 1.026 91 I CA -0.994 60.118 61.300 -0.314 0.000 1.078 91 I CB 1.628 39.297 38.000 -0.552 0.000 1.249 91 I HN 0.581 nan 8.210 nan 0.000 0.429 92 Y N 5.389 125.653 120.300 -0.061 0.000 2.342 92 Y HA 0.477 5.011 4.550 -0.027 0.000 0.334 92 Y C -0.680 175.223 175.900 0.006 0.000 1.067 92 Y CA -0.470 57.618 58.100 -0.021 0.000 1.128 92 Y CB 1.401 39.848 38.460 -0.021 0.000 1.200 92 Y HN 0.398 nan 8.280 nan 0.000 0.464 93 Y N 3.486 123.748 120.300 -0.065 0.000 2.331 93 Y HA 0.332 4.867 4.550 -0.025 0.000 0.326 93 Y C -0.746 175.048 175.900 -0.177 0.000 1.020 93 Y CA -1.956 56.002 58.100 -0.237 0.000 1.136 93 Y CB 1.179 39.383 38.460 -0.426 0.000 1.157 93 Y HN 0.564 nan 8.280 nan 0.000 0.444 94 K N 4.420 124.491 120.400 -0.548 0.000 2.349 94 K HA 0.425 4.729 4.320 -0.027 0.000 0.289 94 K C -0.906 175.153 176.600 -0.901 0.000 1.064 94 K CA 0.350 56.311 56.287 -0.543 0.000 0.947 94 K CB 0.383 32.666 32.500 -0.361 0.000 1.007 94 K HN 0.799 nan 8.250 nan 0.000 0.478 95 T N 1.756 115.935 114.554 -0.624 0.000 3.047 95 T HA 0.369 4.703 4.350 -0.027 0.000 0.340 95 T C 0.344 174.849 174.700 -0.326 0.000 1.421 95 T CA -0.412 61.313 62.100 -0.625 0.000 1.090 95 T CB 1.314 69.784 68.868 -0.663 0.000 1.292 95 T HN 0.588 nan 8.240 nan 0.000 0.480 96 G N 1.740 110.349 108.800 -0.320 0.000 3.088 96 G HA2 0.176 4.120 3.960 -0.027 0.000 0.217 96 G HA3 0.176 4.120 3.960 -0.027 0.000 0.217 96 G C 0.291 175.196 174.900 0.009 0.000 1.159 96 G CA -0.319 44.697 45.100 -0.139 0.000 0.760 96 G HN 0.559 nan 8.290 nan 0.000 0.550 97 W N 1.847 123.131 121.300 -0.027 0.000 2.193 97 W HA 0.206 4.849 4.660 -0.029 0.000 0.338 97 W C 1.670 178.163 176.519 -0.045 0.000 1.310 97 W CA 0.187 57.528 57.345 -0.007 0.000 1.243 97 W CB 0.294 29.790 29.460 0.059 0.000 1.165 97 W HN 0.133 nan 8.180 nan 0.000 0.566 98 T N -1.670 112.945 114.554 0.103 0.000 3.043 98 T HA -0.089 4.245 4.350 -0.027 0.000 0.263 98 T C 0.613 175.140 174.700 -0.288 0.000 1.094 98 T CA 1.079 63.089 62.100 -0.151 0.000 1.127 98 T CB -0.129 68.552 68.868 -0.312 0.000 0.905 98 T HN 0.382 nan 8.240 nan 0.000 0.490 99 H N 2.133 121.296 119.070 0.155 0.000 2.471 99 H HA 0.396 4.936 4.556 -0.027 0.000 0.234 99 H C -2.794 172.692 175.328 0.263 0.000 1.388 99 H CA -2.681 53.466 56.048 0.165 0.000 1.198 99 H CB 0.402 30.233 29.762 0.114 0.000 1.714 99 H HN 0.412 nan 8.280 nan 0.000 0.536 100 P HA 0.158 nan 4.420 nan 0.000 0.275 100 P C -0.238 177.248 177.300 0.310 0.000 1.227 100 P CA -0.024 63.355 63.100 0.465 0.000 0.781 100 P CB 1.467 33.493 31.700 0.544 0.000 0.906 101 H N 0.344 119.527 119.070 0.188 0.000 2.821 101 H HA 0.564 5.104 4.556 -0.027 0.000 0.373 101 H C -0.581 174.847 175.328 0.168 0.000 1.165 101 H CA -0.732 55.392 56.048 0.128 0.000 1.154 101 H CB 1.773 31.536 29.762 0.003 0.000 1.765 101 H HN 0.310 nan 8.280 nan 0.000 0.549 102 I N 2.118 122.817 120.570 0.214 0.000 2.378 102 I HA 0.262 4.416 4.170 -0.027 0.000 0.291 102 I C -0.971 175.315 176.117 0.283 0.000 0.992 102 I CA -0.639 60.701 61.300 0.067 0.000 1.154 102 I CB 0.451 38.420 38.000 -0.052 0.000 1.315 102 I HN 0.665 nan 8.210 nan 0.000 0.448 103 H N 7.552 126.736 119.070 0.190 0.000 2.481 103 H HA 0.589 5.127 4.556 -0.030 0.000 0.333 103 H C -1.734 173.846 175.328 0.421 0.000 1.066 103 H CA -0.349 55.896 56.048 0.329 0.000 1.209 103 H CB 0.969 31.018 29.762 0.478 0.000 1.445 103 H HN 0.495 nan 8.280 nan 0.000 0.488 104 Y N 0.998 121.211 120.300 -0.145 0.000 2.656 104 Y HA 0.525 5.059 4.550 -0.027 0.000 0.334 104 Y C -1.571 173.811 175.900 -0.863 0.000 1.179 104 Y CA -1.167 56.620 58.100 -0.521 0.000 1.050 104 Y CB 0.880 39.162 38.460 -0.297 0.000 1.308 104 Y HN 0.578 nan 8.280 nan 0.000 0.456 105 S N 2.426 117.448 115.700 -1.130 0.000 2.552 105 S HA 0.607 5.061 4.470 -0.027 0.000 0.314 105 S C -1.874 172.522 174.600 -0.339 0.000 1.099 105 S CA -0.576 57.031 58.200 -0.989 0.000 1.070 105 S CB 0.863 63.122 63.200 -1.567 0.000 0.998 105 S HN 0.848 nan 8.310 nan 0.000 0.474 106 L N 5.647 126.802 121.223 -0.114 0.000 2.264 106 L HA 0.568 4.892 4.340 -0.027 0.000 0.289 106 L C 0.285 177.116 176.870 -0.064 0.000 1.044 106 L CA 0.685 55.514 54.840 -0.018 0.000 0.807 106 L CB 0.130 42.238 42.059 0.081 0.000 1.192 106 L HN 0.890 nan 8.230 nan 0.000 0.425 107 N N 4.179 122.845 118.700 -0.058 0.000 2.735 107 N HA -0.266 4.458 4.740 -0.027 0.000 0.248 107 N C 0.016 175.496 175.510 -0.051 0.000 1.083 107 N CA 1.307 54.332 53.050 -0.042 0.000 0.703 107 N CB -1.004 37.470 38.487 -0.022 0.000 1.005 107 N HN 0.883 nan 8.380 nan 0.000 0.550 108 Q N -3.912 115.839 119.800 -0.082 0.000 2.489 108 Q HA -0.196 4.128 4.340 -0.027 0.000 0.259 108 Q C 0.874 176.836 176.000 -0.063 0.000 0.934 108 Q CA 1.260 57.023 55.803 -0.067 0.000 1.131 108 Q CB -1.624 27.099 28.738 -0.025 0.000 1.472 108 Q HN 0.669 nan 8.270 nan 0.000 0.560 109 G N 0.071 108.814 108.800 -0.095 0.000 2.510 109 G HA2 0.667 4.611 3.960 -0.027 0.000 0.280 109 G HA3 0.667 4.611 3.960 -0.027 0.000 0.280 109 G C 0.010 174.850 174.900 -0.100 0.000 1.386 109 G CA -0.145 44.910 45.100 -0.075 0.000 1.047 109 G HN 0.399 nan 8.290 nan 0.000 0.527 110 A N -1.322 121.466 122.820 -0.053 0.000 2.483 110 A HA 0.417 4.721 4.320 -0.027 0.000 0.238 110 A C -0.538 176.995 177.584 -0.084 0.000 1.070 110 A CA -0.148 51.889 52.037 0.001 0.000 0.770 110 A CB -0.066 18.946 19.000 0.019 0.000 1.008 110 A HN 0.476 nan 8.150 nan 0.000 0.497 111 W N 1.102 122.330 121.300 -0.120 0.000 2.202 111 W HA 0.374 5.021 4.660 -0.022 0.000 0.332 111 W C 1.208 177.617 176.519 -0.185 0.000 1.263 111 W CA 0.599 57.813 57.345 -0.218 0.000 1.223 111 W CB 0.493 29.832 29.460 -0.202 0.000 1.128 111 W HN 0.856 nan 8.180 nan 0.000 0.573 112 T N -0.901 113.597 114.554 -0.095 0.000 2.856 112 T HA 0.116 4.450 4.350 -0.027 0.000 0.329 112 T C 0.446 175.281 174.700 0.224 0.000 1.094 112 T CA -0.403 61.681 62.100 -0.026 0.000 1.112 112 T CB 0.126 68.946 68.868 -0.080 0.000 1.009 112 T HN 0.499 nan 8.240 nan 0.000 0.550 113 T N 0.879 115.510 114.554 0.129 0.000 2.851 113 T HA 0.407 4.741 4.350 -0.027 0.000 0.298 113 T C 0.500 175.259 174.700 0.098 0.000 0.977 113 T CA -1.060 61.107 62.100 0.112 0.000 1.126 113 T CB 0.021 68.922 68.868 0.056 0.000 0.916 113 T HN 0.557 nan 8.240 nan 0.000 0.529 114 L N 4.884 126.122 121.223 0.025 0.000 2.514 114 L HA 0.167 4.491 4.340 -0.027 0.000 0.280 114 L C -0.512 176.334 176.870 -0.040 0.000 1.223 114 L CA -1.319 53.485 54.840 -0.060 0.000 0.864 114 L CB 0.263 42.263 42.059 -0.099 0.000 1.118 114 L HN 0.687 nan 8.230 nan 0.000 0.494 115 P HA 0.164 nan 4.420 nan 0.000 0.255 115 P C 0.528 177.862 177.300 0.057 0.000 1.248 115 P CA 0.596 63.606 63.100 -0.151 0.000 0.807 115 P CB 0.727 32.152 31.700 -0.459 0.000 1.150 116 G N -0.248 108.660 108.800 0.181 0.000 2.548 116 G HA2 -0.163 3.781 3.960 -0.027 0.000 0.208 116 G HA3 -0.163 3.781 3.960 -0.027 0.000 0.208 116 G C -1.026 174.049 174.900 0.292 0.000 1.308 116 G CA -0.464 44.797 45.100 0.269 0.000 0.924 116 G HN 0.071 nan 8.290 nan 0.000 0.540 117 V N 3.115 123.168 119.914 0.231 0.000 2.465 117 V HA 0.519 4.623 4.120 -0.027 0.000 0.279 117 V C -1.557 174.497 176.094 -0.066 0.000 1.045 117 V CA -0.838 61.534 62.300 0.120 0.000 0.938 117 V CB 1.538 33.470 31.823 0.182 0.000 0.986 117 V HN 0.676 nan 8.190 nan 0.000 0.467 118 P HA 0.289 nan 4.420 nan 0.000 0.271 118 P C -0.964 176.253 177.300 -0.138 0.000 1.218 118 P CA -0.234 62.612 63.100 -0.423 0.000 0.780 118 P CB 0.581 32.082 31.700 -0.331 0.000 0.901 119 L N 1.701 122.884 121.223 -0.068 0.000 2.325 119 L HA 0.489 4.813 4.340 -0.027 0.000 0.278 119 L C 0.740 177.618 176.870 0.013 0.000 1.023 119 L CA -0.053 54.794 54.840 0.011 0.000 0.811 119 L CB 1.296 43.420 42.059 0.108 0.000 1.249 119 L HN 0.236 nan 8.230 nan 0.000 0.431 120 T N 1.395 115.948 114.554 -0.001 0.000 2.859 120 T HA 0.322 4.656 4.350 -0.027 0.000 0.281 120 T C -0.102 174.606 174.700 0.014 0.000 1.005 120 T CA -0.862 61.242 62.100 0.006 0.000 1.025 120 T CB 1.105 69.967 68.868 -0.009 0.000 0.977 120 T HN 0.367 nan 8.240 nan 0.000 0.458 121 K N 1.810 122.224 120.400 0.022 0.000 2.489 121 K HA 0.173 4.477 4.320 -0.027 0.000 0.278 121 K C 0.569 177.186 176.600 0.029 0.000 1.000 121 K CA 0.004 56.306 56.287 0.025 0.000 1.012 121 K CB 0.476 32.987 32.500 0.018 0.000 0.903 121 K HN 0.505 nan 8.250 nan 0.000 0.485 122 S N 1.584 117.313 115.700 0.049 0.000 2.672 122 S HA 0.076 4.530 4.470 -0.027 0.000 0.276 122 S C -0.026 174.603 174.600 0.047 0.000 1.207 122 S CA -0.769 57.477 58.200 0.077 0.000 1.002 122 S CB 1.150 64.453 63.200 0.172 0.000 0.998 122 S HN 0.587 nan 8.310 nan 0.000 0.542 129 K N 0.800 121.164 120.400 -0.060 0.000 2.469 129 K HA 0.903 5.207 4.320 -0.027 0.000 0.254 129 K C -2.321 174.168 176.600 -0.185 0.000 0.939 129 K CA -0.646 55.489 56.287 -0.254 0.000 0.812 129 K CB 2.828 35.069 32.500 -0.431 0.000 1.301 129 K HN 1.247 nan 8.250 nan 0.000 0.433 130 V N 1.796 121.566 119.914 -0.240 0.000 2.971 130 V HA 0.547 4.651 4.120 -0.027 0.000 0.309 130 V C -1.526 174.435 176.094 -0.222 0.000 1.130 130 V CA -0.297 61.896 62.300 -0.179 0.000 0.964 130 V CB 2.593 34.346 31.823 -0.117 0.000 1.029 130 V HN 0.929 nan 8.190 nan 0.000 0.427 131 T N 6.599 121.053 114.554 -0.167 0.000 2.812 131 T HA 0.649 4.983 4.350 -0.027 0.000 0.282 131 T C -0.792 173.827 174.700 -0.134 0.000 0.990 131 T CA -0.050 61.959 62.100 -0.151 0.000 0.960 131 T CB 1.056 69.857 68.868 -0.112 0.000 0.948 131 T HN 0.412 nan 8.240 nan 0.000 0.438 132 I N 2.736 123.208 120.570 -0.164 0.000 2.330 132 I HA 0.256 4.410 4.170 -0.027 0.000 0.289 132 I C 0.614 176.673 176.117 -0.096 0.000 1.001 132 I CA -0.583 60.616 61.300 -0.169 0.000 1.193 132 I CB 1.299 39.084 38.000 -0.358 0.000 1.345 132 I HN 0.594 nan 8.210 nan 0.000 0.461 133 E N 5.400 125.571 120.200 -0.049 0.000 2.417 133 E HA 0.441 4.776 4.350 -0.027 0.000 0.261 133 E C -0.705 175.884 176.600 -0.020 0.000 1.000 133 E CA -0.049 56.335 56.400 -0.026 0.000 0.919 133 E CB 0.559 30.254 29.700 -0.008 0.000 0.955 133 E HN 0.754 nan 8.360 nan 0.000 0.455 134 A N 4.489 127.299 122.820 -0.016 0.000 2.612 134 A HA 0.352 4.657 4.320 -0.027 0.000 0.293 134 A C -0.963 176.620 177.584 -0.002 0.000 1.075 134 A CA -0.834 51.198 52.037 -0.009 0.000 0.680 134 A CB 1.235 20.226 19.000 -0.015 0.000 1.279 134 A HN 0.693 nan 8.150 nan 0.000 0.411 135 E N 0.559 120.760 120.200 0.001 0.000 2.342 135 E HA 0.234 4.568 4.350 -0.027 0.000 0.257 135 E C -0.207 176.397 176.600 0.007 0.000 1.150 135 E CA -0.604 55.799 56.400 0.004 0.000 0.926 135 E CB 0.792 30.494 29.700 0.004 0.000 1.074 135 E HN 0.693 nan 8.360 nan 0.000 0.449 136 E N -0.146 120.059 120.200 0.008 0.000 2.502 136 E HA -0.048 4.286 4.350 -0.027 0.000 0.261 136 E C 0.356 176.964 176.600 0.013 0.000 0.974 136 E CA 0.869 57.275 56.400 0.011 0.000 0.936 136 E CB 0.048 29.753 29.700 0.009 0.000 0.926 136 E HN 0.726 nan 8.360 nan 0.000 0.459 137 G N 3.114 111.926 108.800 0.019 0.000 2.147 137 G HA2 -0.259 3.685 3.960 -0.027 0.000 0.244 137 G HA3 -0.259 3.685 3.960 -0.027 0.000 0.244 137 G C 0.022 174.933 174.900 0.018 0.000 1.005 137 G CA 0.322 45.433 45.100 0.020 0.000 0.713 137 G HN 0.491 nan 8.290 nan 0.000 0.515 138 S N -0.611 115.102 115.700 0.021 0.000 2.632 138 S HA 0.662 5.117 4.470 -0.027 0.000 0.271 138 S C 0.116 174.730 174.600 0.024 0.000 1.260 138 S CA -0.115 58.094 58.200 0.015 0.000 1.010 138 S CB 1.872 65.078 63.200 0.009 0.000 0.965 138 S HN 0.632 nan 8.310 nan 0.000 0.534 139 Q N 1.244 121.048 119.800 0.008 0.000 2.309 139 Q HA 0.557 4.881 4.340 -0.027 0.000 0.273 139 Q C -1.900 174.091 176.000 -0.016 0.000 1.040 139 Q CA -0.831 54.975 55.803 0.007 0.000 0.834 139 Q CB 1.085 29.822 28.738 -0.002 0.000 1.345 139 Q HN 0.598 nan 8.270 nan 0.000 0.414 140 L N 0.155 121.375 121.223 -0.005 0.000 2.319 140 L HA 0.773 5.097 4.340 -0.027 0.000 0.267 140 L C -1.079 175.777 176.870 -0.023 0.000 1.011 140 L CA -0.749 54.067 54.840 -0.039 0.000 0.818 140 L CB 1.670 43.685 42.059 -0.072 0.000 1.316 140 L HN 0.449 nan 8.230 nan 0.000 0.432 141 R N 1.569 121.996 120.500 -0.121 0.000 2.437 141 R HA 0.895 5.219 4.340 -0.027 0.000 0.310 141 R C -1.075 175.173 176.300 -0.087 0.000 0.955 141 R CA -0.570 55.480 56.100 -0.083 0.000 0.851 141 R CB 1.726 31.958 30.300 -0.113 0.000 1.161 141 R HN 1.041 nan 8.270 nan 0.000 0.446 142 A N 1.317 124.234 122.820 0.161 0.000 2.498 142 A HA 0.884 5.188 4.320 -0.027 0.000 0.298 142 A C -1.406 176.366 177.584 0.313 0.000 1.075 142 A CA -0.551 51.602 52.037 0.193 0.000 0.714 142 A CB 2.103 21.144 19.000 0.068 0.000 1.299 142 A HN 0.711 nan 8.150 nan 0.000 0.407 143 A N 0.397 123.393 122.820 0.294 0.000 2.475 143 A HA 0.857 5.161 4.320 -0.027 0.000 0.301 143 A C -1.343 176.369 177.584 0.214 0.000 1.059 143 A CA -0.446 51.852 52.037 0.435 0.000 0.710 143 A CB 0.798 20.142 19.000 0.572 0.000 1.288 143 A HN 0.775 nan 8.150 nan 0.000 0.408 144 F N 2.054 122.341 119.950 0.562 0.000 2.458 144 F HA 0.561 5.073 4.527 -0.025 0.000 0.330 144 F C 0.813 176.771 175.800 0.263 0.000 1.082 144 F CA -0.304 57.893 58.000 0.329 0.000 0.995 144 F CB 2.031 41.039 39.000 0.013 0.000 1.170 144 F HN 0.770 nan 8.300 nan 0.000 0.478 145 N N 0.360 119.093 118.700 0.056 0.000 2.647 145 N HA 0.192 4.916 4.740 -0.027 0.000 0.266 145 N C -1.141 173.876 175.510 -0.822 0.000 1.373 145 N CA -0.841 51.769 53.050 -0.734 0.000 0.807 145 N CB 1.691 39.188 38.487 -1.650 0.000 1.513 145 N HN 0.767 nan 8.380 nan 0.000 0.505 146 N N -1.503 116.364 118.700 -1.388 0.000 2.276 146 N HA 0.209 4.933 4.740 -0.027 0.000 0.212 146 N C 0.918 176.111 175.510 -0.530 0.000 1.127 146 N CA 0.188 52.532 53.050 -1.177 0.000 0.834 146 N CB 0.124 37.565 38.487 -1.744 0.000 1.014 146 N HN 0.878 nan 8.380 nan 0.000 0.491 147 G N -0.472 107.996 108.800 -0.553 0.000 2.205 147 G HA2 -0.294 3.650 3.960 -0.027 0.000 0.261 147 G HA3 -0.294 3.650 3.960 -0.027 0.000 0.261 147 G C 0.529 175.174 174.900 -0.426 0.000 0.980 147 G CA 0.400 45.161 45.100 -0.565 0.000 0.632 147 G HN 0.417 nan 8.290 nan 0.000 0.533 148 S N -0.665 114.796 115.700 -0.397 0.000 3.082 148 S HA 0.496 4.950 4.470 -0.027 0.000 0.253 148 S C 1.408 175.869 174.600 -0.231 0.000 0.961 148 S CA 1.055 59.099 58.200 -0.261 0.000 1.129 148 S CB 0.704 63.791 63.200 -0.188 0.000 1.083 148 S HN 2.172 nan 8.310 nan 0.000 0.605 149 G N 1.703 110.310 108.800 -0.323 0.000 2.157 149 G HA2 -0.194 3.750 3.960 -0.027 0.000 0.239 149 G HA3 -0.194 3.750 3.960 -0.027 0.000 0.239 149 G C -0.284 174.535 174.900 -0.135 0.000 0.982 149 G CA -0.418 44.586 45.100 -0.159 0.000 0.650 149 G HN 0.381 nan 8.290 nan 0.000 0.527 150 Q N -0.699 118.883 119.800 -0.363 0.000 2.256 150 Q HA 0.637 4.961 4.340 -0.027 0.000 0.254 150 Q C -0.454 175.331 176.000 -0.357 0.000 0.916 150 Q CA -0.149 55.545 55.803 -0.182 0.000 0.932 150 Q CB 1.152 29.796 28.738 -0.157 0.000 1.207 150 Q HN 0.458 nan 8.270 nan 0.000 0.426 151 W N 0.648 122.057 121.300 0.181 0.000 2.864 151 W HA 0.320 4.975 4.660 -0.008 0.000 0.343 151 W C -0.368 176.454 176.519 0.505 0.000 1.109 151 W CA -0.564 56.963 57.345 0.303 0.000 1.192 151 W CB 1.595 31.162 29.460 0.178 0.000 1.426 151 W HN 0.410 nan 8.180 nan 0.000 0.529 152 D N 1.884 122.826 120.400 0.903 0.000 2.421 152 D HA 0.128 4.752 4.640 -0.027 0.000 0.254 152 D C -0.089 176.681 176.300 0.783 0.000 1.238 152 D CA -0.359 54.099 54.000 0.764 0.000 0.919 152 D CB 0.450 41.711 40.800 0.770 0.000 1.152 152 D HN 0.421 nan 8.370 nan 0.000 0.552 153 N N 3.098 122.092 118.700 0.491 0.000 2.291 153 N HA 0.076 4.800 4.740 -0.027 0.000 0.244 153 N C -0.071 175.394 175.510 -0.075 0.000 1.216 153 N CA -0.412 52.799 53.050 0.268 0.000 0.879 153 N CB -0.209 38.378 38.487 0.166 0.000 1.167 153 N HN 0.282 nan 8.380 nan 0.000 0.515 154 N N 2.071 120.671 118.700 -0.167 0.000 2.738 154 N HA -0.230 4.494 4.740 -0.027 0.000 0.249 154 N C -0.911 174.514 175.510 -0.142 0.000 1.047 154 N CA 1.092 53.913 53.050 -0.383 0.000 0.707 154 N CB -1.616 36.227 38.487 -1.074 0.000 0.937 154 N HN 0.536 nan 8.380 nan 0.000 0.545 155 Q N -2.229 117.559 119.800 -0.020 0.000 2.457 155 Q HA -0.258 4.066 4.340 -0.027 0.000 0.283 155 Q C 1.091 177.071 176.000 -0.032 0.000 1.234 155 Q CA 1.362 57.162 55.803 -0.004 0.000 0.877 155 Q CB -1.860 26.878 28.738 -0.000 0.000 1.250 155 Q HN 1.112 nan 8.270 nan 0.000 0.481 156 G N -0.638 108.134 108.800 -0.047 0.000 2.176 156 G HA2 -0.371 3.573 3.960 -0.027 0.000 0.253 156 G HA3 -0.371 3.573 3.960 -0.027 0.000 0.253 156 G C 0.684 175.543 174.900 -0.069 0.000 0.979 156 G CA 0.485 45.549 45.100 -0.061 0.000 0.641 156 G HN 0.432 nan 8.290 nan 0.000 0.530 157 R N 0.534 120.977 120.500 -0.095 0.000 2.193 157 R HA 0.186 4.510 4.340 -0.027 0.000 0.213 157 R C 0.601 176.843 176.300 -0.097 0.000 1.055 157 R CA 0.529 56.573 56.100 -0.093 0.000 0.995 157 R CB -0.179 30.056 30.300 -0.109 0.000 0.893 157 R HN 0.518 nan 8.270 nan 0.000 0.459 158 D N -1.725 118.586 120.400 -0.149 0.000 10.877 158 D HA -0.233 4.391 4.640 -0.027 0.000 0.363 158 D C -0.971 175.196 176.300 -0.221 0.000 3.090 158 D CA 1.111 55.050 54.000 -0.101 0.000 2.557 158 D CB -0.366 40.506 40.800 0.119 0.000 1.149 158 D HN 0.015 nan 8.370 nan 0.000 0.960 159 Y N 0.115 120.471 120.300 0.093 0.000 2.341 159 Y HA 0.348 4.886 4.550 -0.020 0.000 0.337 159 Y C 0.649 176.386 175.900 -0.271 0.000 1.014 159 Y CA -0.534 57.507 58.100 -0.098 0.000 1.111 159 Y CB 1.179 39.669 38.460 0.050 0.000 1.194 159 Y HN -0.000 nan 8.280 nan 0.000 0.462 160 D N 3.664 123.880 120.400 -0.306 0.000 2.193 160 D HA 0.369 4.994 4.640 -0.027 0.000 0.244 160 D C -1.150 174.796 176.300 -0.591 0.000 1.064 160 D CA -0.061 53.767 54.000 -0.287 0.000 0.845 160 D CB 1.291 41.995 40.800 -0.159 0.000 1.148 160 D HN 0.262 nan 8.370 nan 0.000 0.464 161 F N 0.443 120.320 119.950 -0.122 0.000 2.547 161 F HA 0.281 4.792 4.527 -0.026 0.000 0.316 161 F C 0.581 176.261 175.800 -0.201 0.000 1.121 161 F CA -0.634 57.173 58.000 -0.322 0.000 0.911 161 F CB 1.839 40.684 39.000 -0.258 0.000 1.179 161 F HN 0.017 nan 8.300 nan 0.000 0.443 162 S N 0.206 115.909 115.700 0.004 0.000 2.745 162 S HA 0.424 4.878 4.470 -0.027 0.000 0.292 162 S C -0.388 174.383 174.600 0.284 0.000 1.133 162 S CA -0.941 57.344 58.200 0.140 0.000 0.998 162 S CB 1.324 64.602 63.200 0.130 0.000 1.087 162 S HN 0.540 nan 8.310 nan 0.000 0.551 163 S N 1.244 117.041 115.700 0.162 0.000 2.642 163 S HA 0.428 4.882 4.470 -0.027 0.000 0.308 163 S C 0.735 175.424 174.600 0.148 0.000 1.255 163 S CA 0.761 59.036 58.200 0.124 0.000 1.057 163 S CB -0.642 62.597 63.200 0.065 0.000 0.785 163 S HN 1.187 nan 8.310 nan 0.000 0.500 164 G N 1.680 110.525 108.800 0.075 0.000 2.362 164 G HA2 0.043 3.987 3.960 -0.027 0.000 0.517 164 G HA3 0.043 3.987 3.960 -0.027 0.000 0.517 164 G C -1.344 173.426 174.900 -0.217 0.000 1.256 164 G CA -0.592 44.472 45.100 -0.060 0.000 1.027 164 G HN 0.884 nan 8.290 nan 0.000 0.491 165 V N 1.919 121.578 119.914 -0.426 0.000 2.555 165 V HA 0.843 4.947 4.120 -0.027 0.000 0.302 165 V C -0.298 175.439 176.094 -0.595 0.000 1.038 165 V CA -0.712 61.392 62.300 -0.326 0.000 0.887 165 V CB 1.691 33.477 31.823 -0.061 0.000 0.991 165 V HN 0.939 nan 8.190 nan 0.000 0.434 166 H N 1.339 120.510 119.070 0.168 0.000 3.046 166 H HA 0.501 5.042 4.556 -0.024 0.000 0.363 166 H C -1.196 174.269 175.328 0.229 0.000 1.203 166 H CA -0.618 55.557 56.048 0.212 0.000 1.169 166 H CB 2.465 32.449 29.762 0.371 0.000 1.851 166 H HN 0.512 nan 8.280 nan 0.000 0.546 167 T N 2.721 117.464 114.554 0.316 0.000 2.840 167 T HA 0.259 4.593 4.350 -0.027 0.000 0.287 167 T C -0.491 174.332 174.700 0.205 0.000 0.991 167 T CA -0.632 61.604 62.100 0.228 0.000 0.964 167 T CB 1.243 70.163 68.868 0.086 0.000 0.954 167 T HN 0.243 nan 8.240 nan 0.000 0.438 168 L N 3.857 125.188 121.223 0.180 0.000 2.296 168 L HA 0.869 5.193 4.340 -0.027 0.000 0.286 168 L C -0.712 176.159 176.870 0.002 0.000 1.023 168 L CA -0.481 54.423 54.840 0.107 0.000 0.812 168 L CB 0.573 42.677 42.059 0.075 0.000 1.223 168 L HN 0.747 nan 8.230 nan 0.000 0.421 169 A N 3.436 126.241 122.820 -0.026 0.000 2.402 169 A HA 0.538 4.843 4.320 -0.027 0.000 0.291 169 A C -0.658 176.890 177.584 -0.059 0.000 1.051 169 A CA -0.519 51.461 52.037 -0.094 0.000 0.716 169 A CB 0.566 19.522 19.000 -0.074 0.000 1.223 169 A HN 0.809 nan 8.150 nan 0.000 0.425 170 D N 2.087 122.429 120.400 -0.096 0.000 2.720 170 D HA -0.223 4.401 4.640 -0.027 0.000 0.229 170 D C 1.230 177.561 176.300 0.051 0.000 1.198 170 D CA 2.526 56.505 54.000 -0.035 0.000 0.639 170 D CB -1.137 39.637 40.800 -0.044 0.000 1.003 170 D HN 2.054 nan 8.370 nan 0.000 0.411 171 G N -0.151 108.720 108.800 0.118 0.000 2.184 171 G HA2 -0.378 3.567 3.960 -0.027 0.000 0.264 171 G HA3 -0.378 3.567 3.960 -0.027 0.000 0.264 171 G C 0.302 175.321 174.900 0.199 0.000 0.975 171 G CA 0.529 45.774 45.100 0.241 0.000 0.642 171 G HN 0.568 nan 8.290 nan 0.000 0.536 172 R N -0.263 120.304 120.500 0.111 0.000 2.393 172 R HA 0.708 5.032 4.340 -0.027 0.000 0.310 172 R C -0.228 176.129 176.300 0.094 0.000 0.968 172 R CA -0.732 55.424 56.100 0.093 0.000 0.867 172 R CB 1.505 31.839 30.300 0.057 0.000 1.124 172 R HN 0.247 nan 8.270 nan 0.000 0.450 173 I N 4.406 125.040 120.570 0.105 0.000 2.362 173 I HA 0.334 4.488 4.170 -0.027 0.000 0.289 173 I C -0.413 175.779 176.117 0.124 0.000 0.994 173 I CA -0.622 60.758 61.300 0.133 0.000 1.158 173 I CB 1.287 39.356 38.000 0.115 0.000 1.315 173 I HN 0.333 nan 8.210 nan 0.000 0.451 174 L N 4.994 126.300 121.223 0.139 0.000 2.342 174 L HA 0.459 4.783 4.340 -0.027 0.000 0.271 174 L C 0.469 177.434 176.870 0.158 0.000 1.008 174 L CA -0.713 54.196 54.840 0.114 0.000 0.818 174 L CB 2.167 44.264 42.059 0.063 0.000 1.296 174 L HN 0.663 nan 8.230 nan 0.000 0.427 175 S N 1.289 117.070 115.700 0.135 0.000 2.572 175 S HA 0.633 5.087 4.470 -0.027 0.000 0.279 175 S C 0.399 175.015 174.600 0.027 0.000 1.341 175 S CA 0.233 58.496 58.200 0.106 0.000 1.043 175 S CB 1.129 64.372 63.200 0.071 0.000 0.887 175 S HN 1.210 nan 8.310 nan 0.000 0.516 176 G N 1.766 110.547 108.800 -0.032 0.000 2.681 176 G HA2 -0.024 3.920 3.960 -0.027 0.000 0.220 176 G HA3 -0.024 3.920 3.960 -0.027 0.000 0.220 176 G C -0.022 174.835 174.900 -0.072 0.000 1.353 176 G CA -0.212 44.856 45.100 -0.052 0.000 0.872 176 G HN 1.988 nan 8.290 nan 0.000 0.557 177 T N -0.240 114.212 114.554 -0.169 0.000 2.788 177 T HA 0.678 5.012 4.350 -0.027 0.000 0.280 177 T C -1.606 172.888 174.700 -0.344 0.000 0.984 177 T CA -0.340 61.501 62.100 -0.431 0.000 0.972 177 T CB 1.131 69.732 68.868 -0.445 0.000 1.039 177 T HN 0.653 nan 8.240 nan 0.000 0.530 178 P HA 0.000 nan 4.420 nan 0.000 0.216 178 P CA 0.000 62.958 63.100 -0.236 0.000 0.800 178 P CB 0.000 31.565 31.700 -0.225 0.000 0.726