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 3ns5_1_A DATA FIRST_RESID 72 DATA SEQUENCE PLGSDQYIVV NGAPVIPSAK VPVLKKALTS LFSKAGKVVN MEFPIDEATG DATA SEQUENCE KTKGFLFVEC GSMNDAKKII KSFHGKRLDL KHRLFLYTMK 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 177.310 177.300 0.016 0.000 1.155 72 P CA 0.000 63.107 63.100 0.011 0.000 0.800 72 P CB 0.000 31.707 31.700 0.011 0.000 0.726 73 L N 0.915 122.151 121.223 0.021 0.000 2.307 73 L HA 0.721 5.003 4.340 -0.096 0.000 0.284 73 L C 0.515 177.406 176.870 0.035 0.000 1.023 73 L CA -0.600 54.259 54.840 0.033 0.000 0.810 73 L CB 1.753 43.833 42.059 0.036 0.000 1.231 73 L HN 0.150 nan 8.230 nan 0.000 0.423 74 G N 1.324 110.151 108.800 0.044 0.000 2.488 74 G HA2 0.641 4.544 3.960 -0.096 0.000 0.318 74 G HA3 0.641 4.544 3.960 -0.096 0.000 0.318 74 G C -0.879 174.064 174.900 0.071 0.000 1.188 74 G CA -0.314 44.810 45.100 0.041 0.000 0.944 74 G HN 0.514 nan 8.290 nan 0.000 0.495 75 S N -0.504 115.232 115.700 0.059 0.000 2.548 75 S HA 0.511 4.924 4.470 -0.096 0.000 0.286 75 S C -0.708 173.935 174.600 0.071 0.000 1.098 75 S CA -0.496 57.749 58.200 0.075 0.000 0.930 75 S CB 1.872 65.101 63.200 0.048 0.000 1.070 75 S HN 0.677 nan 8.310 nan 0.000 0.480 76 D N 1.253 121.713 120.400 0.099 0.000 3.076 76 D HA -0.145 4.438 4.640 -0.096 0.000 0.218 76 D C 1.092 177.431 176.300 0.065 0.000 1.156 76 D CA 1.261 55.310 54.000 0.082 0.000 0.921 76 D CB -0.700 40.129 40.800 0.048 0.000 1.113 76 D HN 0.721 nan 8.370 nan 0.000 0.418 77 Q N -0.277 119.562 119.800 0.064 0.000 2.392 77 Q HA -0.068 4.215 4.340 -0.096 0.000 0.203 77 Q C 0.167 176.090 176.000 -0.129 0.000 0.917 77 Q CA 0.302 56.073 55.803 -0.053 0.000 0.939 77 Q CB 0.000 28.665 28.738 -0.122 0.000 1.063 77 Q HN 0.372 nan 8.270 nan 0.000 0.516 78 Y N 1.881 122.174 120.300 -0.011 0.000 2.304 78 Y HA 0.443 4.934 4.550 -0.098 0.000 0.328 78 Y C 0.571 176.455 175.900 -0.027 0.000 1.123 78 Y CA -0.820 57.275 58.100 -0.008 0.000 1.218 78 Y CB 1.037 39.494 38.460 -0.006 0.000 1.207 78 Y HN 0.096 nan 8.280 nan 0.000 0.495 79 I N 0.043 120.664 120.570 0.086 0.000 2.686 79 I HA 0.729 4.841 4.170 -0.096 0.000 0.295 79 I C -1.565 174.486 176.117 -0.111 0.000 1.114 79 I CA -1.257 60.008 61.300 -0.059 0.000 1.038 79 I CB 1.917 39.844 38.000 -0.120 0.000 1.238 79 I HN 0.179 nan 8.210 nan 0.000 0.420 80 V N 5.341 125.028 119.914 -0.379 0.000 2.472 80 V HA 0.476 4.538 4.120 -0.096 0.000 0.290 80 V C 0.067 175.943 176.094 -0.364 0.000 1.037 80 V CA -0.580 61.441 62.300 -0.465 0.000 0.908 80 V CB 1.725 33.096 31.823 -0.753 0.000 0.985 80 V HN 0.562 nan 8.190 nan 0.000 0.454 81 V N 4.752 124.523 119.914 -0.239 0.000 2.448 81 V HA 0.534 4.597 4.120 -0.096 0.000 0.295 81 V C -0.267 175.842 176.094 0.024 0.000 1.025 81 V CA -0.730 61.525 62.300 -0.075 0.000 0.859 81 V CB 1.770 33.557 31.823 -0.059 0.000 0.988 81 V HN 0.874 nan 8.190 nan 0.000 0.431 82 N N 2.348 121.139 118.700 0.152 0.000 2.362 82 N HA 0.613 5.295 4.740 -0.096 0.000 0.299 82 N C 0.901 176.553 175.510 0.237 0.000 1.170 82 N CA 0.395 53.579 53.050 0.223 0.000 0.825 82 N CB 1.967 40.624 38.487 0.283 0.000 1.299 82 N HN 1.013 nan 8.380 nan 0.000 0.502 83 G N -0.746 108.193 108.800 0.231 0.000 2.136 83 G HA2 -0.179 3.724 3.960 -0.096 0.000 0.242 83 G HA3 -0.179 3.724 3.960 -0.096 0.000 0.242 83 G C 0.063 175.041 174.900 0.129 0.000 0.989 83 G CA 0.263 45.493 45.100 0.217 0.000 0.682 83 G HN 0.841 nan 8.290 nan 0.000 0.522 84 A N 0.547 123.399 122.820 0.053 0.000 2.327 84 A HA 0.750 5.012 4.320 -0.096 0.000 0.283 84 A C -1.526 175.932 177.584 -0.210 0.000 1.127 84 A CA -1.255 50.734 52.037 -0.080 0.000 0.810 84 A CB 0.459 19.442 19.000 -0.028 0.000 1.066 84 A HN 0.138 nan 8.150 nan 0.000 0.492 85 P HA 0.003 nan 4.420 nan 0.000 0.259 85 P C -0.476 176.736 177.300 -0.146 0.000 1.155 85 P CA 0.420 63.141 63.100 -0.633 0.000 0.759 85 P CB 0.154 31.545 31.700 -0.514 0.000 0.753 86 V N 5.994 125.904 119.914 -0.007 0.000 2.339 86 V HA 0.224 4.286 4.120 -0.096 0.000 0.261 86 V C 0.753 176.848 176.094 0.001 0.000 1.058 86 V CA 0.044 62.350 62.300 0.009 0.000 0.897 86 V CB -0.583 31.265 31.823 0.042 0.000 1.052 86 V HN 0.373 nan 8.190 nan 0.000 0.480 87 I N 3.687 124.238 120.570 -0.032 0.000 3.002 87 I HA 0.764 4.877 4.170 -0.096 0.000 0.310 87 I C -2.595 173.490 176.117 -0.053 0.000 1.087 87 I CA -2.915 58.359 61.300 -0.044 0.000 1.017 87 I CB 2.593 40.547 38.000 -0.078 0.000 1.226 87 I HN 0.262 nan 8.210 nan 0.000 0.443 88 P HA 0.094 nan 4.420 nan 0.000 0.271 88 P C 0.270 177.528 177.300 -0.071 0.000 1.233 88 P CA -0.098 62.973 63.100 -0.048 0.000 0.789 88 P CB 0.714 32.390 31.700 -0.040 0.000 0.951 89 S N 1.118 116.782 115.700 -0.059 0.000 2.382 89 S HA -0.137 4.276 4.470 -0.096 0.000 0.228 89 S C 2.004 176.552 174.600 -0.087 0.000 1.027 89 S CA 1.562 59.721 58.200 -0.069 0.000 0.991 89 S CB -0.941 62.234 63.200 -0.041 0.000 0.823 89 S HN 0.664 nan 8.310 nan 0.000 0.469 90 A N 1.191 123.969 122.820 -0.070 0.000 2.121 90 A HA -0.023 4.240 4.320 -0.096 0.000 0.218 90 A C 1.802 179.331 177.584 -0.091 0.000 1.154 90 A CA 1.044 53.039 52.037 -0.069 0.000 0.679 90 A CB -0.227 18.743 19.000 -0.050 0.000 0.795 90 A HN 0.425 nan 8.150 nan 0.000 0.458 91 K N -0.573 119.759 120.400 -0.113 0.000 2.372 91 K HA 0.221 4.484 4.320 -0.096 0.000 0.200 91 K C 1.176 177.646 176.600 -0.217 0.000 1.022 91 K CA 0.101 56.307 56.287 -0.135 0.000 1.125 91 K CB 0.431 32.865 32.500 -0.110 0.000 0.855 91 K HN 0.281 nan 8.250 nan 0.000 0.524 92 V N 1.714 121.467 119.914 -0.267 0.000 2.307 92 V HA -0.145 3.918 4.120 -0.096 0.000 0.245 92 V C -1.018 174.822 176.094 -0.424 0.000 1.045 92 V CA 1.629 63.644 62.300 -0.475 0.000 1.024 92 V CB -0.970 30.585 31.823 -0.446 0.000 0.651 92 V HN 0.152 nan 8.190 nan 0.000 0.449 93 P HA -0.149 nan 4.420 nan 0.000 0.216 93 P C 1.941 179.147 177.300 -0.157 0.000 1.157 93 P CA 1.514 64.516 63.100 -0.164 0.000 0.880 93 P CB -0.114 31.523 31.700 -0.106 0.000 0.791 94 V N -0.710 119.111 119.914 -0.154 0.000 2.295 94 V HA -0.211 3.852 4.120 -0.096 0.000 0.246 94 V C 2.417 178.422 176.094 -0.149 0.000 1.049 94 V CA 1.628 63.852 62.300 -0.126 0.000 1.024 94 V CB -1.266 30.494 31.823 -0.106 0.000 0.648 94 V HN 0.051 nan 8.190 nan 0.000 0.447 95 L N 0.474 121.567 121.223 -0.216 0.000 2.046 95 L HA -0.158 4.125 4.340 -0.096 0.000 0.208 95 L C 2.429 179.199 176.870 -0.166 0.000 1.077 95 L CA 2.209 56.920 54.840 -0.216 0.000 0.747 95 L CB -0.832 41.044 42.059 -0.304 0.000 0.896 95 L HN 0.295 nan 8.230 nan 0.000 0.432 96 K N -0.290 119.967 120.400 -0.239 0.000 2.032 96 K HA -0.281 3.982 4.320 -0.096 0.000 0.209 96 K C 2.340 178.931 176.600 -0.015 0.000 1.048 96 K CA 1.973 58.266 56.287 0.011 0.000 0.927 96 K CB -0.211 32.298 32.500 0.016 0.000 0.712 96 K HN 0.335 nan 8.250 nan 0.000 0.441 97 K N -0.122 120.239 120.400 -0.064 0.000 2.097 97 K HA -0.105 4.157 4.320 -0.096 0.000 0.205 97 K C 1.921 178.469 176.600 -0.087 0.000 1.050 97 K CA 1.129 57.379 56.287 -0.061 0.000 0.938 97 K CB -0.124 32.342 32.500 -0.056 0.000 0.718 97 K HN 0.251 nan 8.250 nan 0.000 0.442 98 A N 1.224 123.980 122.820 -0.105 0.000 1.873 98 A HA -0.079 4.183 4.320 -0.096 0.000 0.215 98 A C 2.074 179.532 177.584 -0.211 0.000 1.186 98 A CA 1.103 53.066 52.037 -0.124 0.000 0.616 98 A CB -0.531 18.404 19.000 -0.108 0.000 0.823 98 A HN 0.293 nan 8.150 nan 0.000 0.442 99 L N -0.724 120.335 121.223 -0.273 0.000 2.093 99 L HA -0.133 4.150 4.340 -0.096 0.000 0.208 99 L C 2.736 179.163 176.870 -0.738 0.000 1.085 99 L CA 1.639 56.118 54.840 -0.601 0.000 0.755 99 L CB -0.950 40.812 42.059 -0.495 0.000 0.904 99 L HN 0.334 nan 8.230 nan 0.000 0.435 100 T N -0.908 113.447 114.554 -0.331 0.000 2.708 100 T HA -0.153 4.139 4.350 -0.096 0.000 0.266 100 T C 2.158 176.779 174.700 -0.132 0.000 1.037 100 T CA 1.668 63.662 62.100 -0.176 0.000 1.146 100 T CB -0.123 68.712 68.868 -0.055 0.000 0.865 100 T HN 0.248 nan 8.240 nan 0.000 0.435 101 S N 1.169 116.797 115.700 -0.120 0.000 2.383 101 S HA 0.034 4.446 4.470 -0.096 0.000 0.229 101 S C 1.973 176.550 174.600 -0.038 0.000 1.030 101 S CA 0.734 58.900 58.200 -0.058 0.000 1.002 101 S CB -0.427 62.744 63.200 -0.049 0.000 0.829 101 S HN 0.318 nan 8.310 nan 0.000 0.467 102 L N -0.040 121.100 121.223 -0.139 0.000 2.005 102 L HA -0.067 4.215 4.340 -0.096 0.000 0.207 102 L C 2.090 179.032 176.870 0.120 0.000 1.072 102 L CA 1.308 56.123 54.840 -0.042 0.000 0.744 102 L CB -0.384 41.533 42.059 -0.237 0.000 0.895 102 L HN 0.279 nan 8.230 nan 0.000 0.433 103 F N -0.287 119.502 119.950 -0.268 0.000 2.293 103 F HA -0.140 4.331 4.527 -0.094 0.000 0.300 103 F C 2.795 178.606 175.800 0.018 0.000 1.086 103 F CA 0.726 58.547 58.000 -0.298 0.000 1.375 103 F CB -1.374 37.416 39.000 -0.350 0.000 1.045 103 F HN 0.020 nan 8.300 nan 0.000 0.516 104 S N -0.204 115.606 115.700 0.183 0.000 2.442 104 S HA -0.131 4.282 4.470 -0.096 0.000 0.236 104 S C 2.029 176.718 174.600 0.149 0.000 1.007 104 S CA 0.698 58.977 58.200 0.132 0.000 0.965 104 S CB -0.132 63.110 63.200 0.071 0.000 0.773 104 S HN 0.243 nan 8.310 nan 0.000 0.504 105 K N 1.576 122.099 120.400 0.204 0.000 2.147 105 K HA 0.089 4.351 4.320 -0.096 0.000 0.205 105 K C 1.950 178.656 176.600 0.176 0.000 1.049 105 K CA 1.200 57.596 56.287 0.181 0.000 0.936 105 K CB -0.390 32.236 32.500 0.210 0.000 0.722 105 K HN 0.416 nan 8.250 nan 0.000 0.446 106 A N 0.377 123.359 122.820 0.270 0.000 1.993 106 A HA 0.341 4.603 4.320 -0.096 0.000 0.207 106 A C 1.120 178.791 177.584 0.144 0.000 1.224 106 A CA 0.947 53.105 52.037 0.202 0.000 0.749 106 A CB 0.325 19.500 19.000 0.292 0.000 0.884 106 A HN 0.313 nan 8.150 nan 0.000 0.467 107 G N -0.918 107.975 108.800 0.155 0.000 2.727 107 G HA2 0.488 4.391 3.960 -0.096 0.000 0.289 107 G HA3 0.488 4.391 3.960 -0.096 0.000 0.289 107 G C -1.273 173.669 174.900 0.071 0.000 1.418 107 G CA -0.658 44.494 45.100 0.087 0.000 0.818 107 G HN 0.163 nan 8.290 nan 0.000 0.486 108 K N 0.020 120.442 120.400 0.037 0.000 2.297 108 K HA 0.542 4.805 4.320 -0.096 0.000 0.286 108 K C -0.681 175.927 176.600 0.013 0.000 1.053 108 K CA -0.280 56.021 56.287 0.024 0.000 0.940 108 K CB 1.146 33.650 32.500 0.008 0.000 1.019 108 K HN 0.177 nan 8.250 nan 0.000 0.475 109 V N 5.044 124.971 119.914 0.022 0.000 2.459 109 V HA 0.175 4.237 4.120 -0.096 0.000 0.295 109 V C 0.627 176.720 176.094 -0.002 0.000 1.029 109 V CA -0.609 61.701 62.300 0.016 0.000 0.874 109 V CB 1.623 33.480 31.823 0.057 0.000 0.985 109 V HN 0.704 nan 8.190 nan 0.000 0.438 110 V N 2.779 122.676 119.914 -0.027 0.000 2.908 110 V HA 0.298 4.361 4.120 -0.096 0.000 0.240 110 V C 0.537 176.622 176.094 -0.015 0.000 1.117 110 V CA 0.581 62.863 62.300 -0.030 0.000 1.133 110 V CB 0.297 32.084 31.823 -0.061 0.000 0.857 110 V HN 0.925 nan 8.190 nan 0.000 0.478 111 N N -0.092 118.597 118.700 -0.019 0.000 2.431 111 N HA 0.358 5.041 4.740 -0.096 0.000 0.275 111 N C -1.756 173.773 175.510 0.032 0.000 1.091 111 N CA -0.335 52.724 53.050 0.015 0.000 0.922 111 N CB 2.267 40.767 38.487 0.021 0.000 1.666 111 N HN 0.164 nan 8.380 nan 0.000 0.484 112 M N 2.395 122.033 119.600 0.064 0.000 2.326 112 M HA 0.424 4.847 4.480 -0.096 0.000 0.306 112 M C -1.515 174.833 176.300 0.081 0.000 1.054 112 M CA -0.364 54.967 55.300 0.051 0.000 0.922 112 M CB 1.682 34.317 32.600 0.058 0.000 1.632 112 M HN 0.418 nan 8.290 nan 0.000 0.436 113 E N 3.729 123.936 120.200 0.012 0.000 2.222 113 E HA 0.407 4.700 4.350 -0.096 0.000 0.267 113 E C -1.778 174.765 176.600 -0.094 0.000 0.884 113 E CA -0.470 55.988 56.400 0.097 0.000 0.764 113 E CB 2.240 32.058 29.700 0.196 0.000 1.169 113 E HN 0.553 nan 8.360 nan 0.000 0.413 114 F N 2.883 122.863 119.950 0.051 0.000 2.359 114 F HA 0.304 4.775 4.527 -0.093 0.000 0.370 114 F C -2.069 173.710 175.800 -0.034 0.000 1.077 114 F CA -2.185 55.800 58.000 -0.024 0.000 1.136 114 F CB 1.000 39.966 39.000 -0.056 0.000 1.387 114 F HN 0.177 nan 8.300 nan 0.000 0.468 115 P HA -0.004 nan 4.420 nan 0.000 0.264 115 P C -0.451 176.824 177.300 -0.042 0.000 1.183 115 P CA 0.283 63.398 63.100 0.025 0.000 0.763 115 P CB 0.596 32.279 31.700 -0.029 0.000 0.807 116 I N 2.486 123.059 120.570 0.005 0.000 2.441 116 I HA 0.201 4.313 4.170 -0.096 0.000 0.295 116 I C 0.334 176.449 176.117 -0.004 0.000 0.994 116 I CA -0.797 60.498 61.300 -0.007 0.000 1.144 116 I CB 1.485 39.492 38.000 0.011 0.000 1.314 116 I HN 0.282 nan 8.210 nan 0.000 0.445 117 D N 5.171 125.563 120.400 -0.013 0.000 2.336 117 D HA 0.060 4.643 4.640 -0.096 0.000 0.249 117 D C 1.144 177.450 176.300 0.011 0.000 1.213 117 D CA 0.172 54.175 54.000 0.006 0.000 0.870 117 D CB 0.934 41.737 40.800 0.005 0.000 1.076 117 D HN 0.426 nan 8.370 nan 0.000 0.483 118 E N 2.746 122.957 120.200 0.019 0.000 2.171 118 E HA -0.250 4.042 4.350 -0.096 0.000 0.197 118 E C 1.533 178.142 176.600 0.014 0.000 0.997 118 E CA 1.031 57.441 56.400 0.017 0.000 0.810 118 E CB 0.125 29.837 29.700 0.021 0.000 0.738 118 E HN 0.661 nan 8.360 nan 0.000 0.467 119 A N 0.502 123.332 122.820 0.017 0.000 1.898 119 A HA -0.143 4.119 4.320 -0.096 0.000 0.216 119 A C 2.307 179.898 177.584 0.011 0.000 1.181 119 A CA 2.201 54.247 52.037 0.015 0.000 0.620 119 A CB -0.429 18.582 19.000 0.020 0.000 0.819 119 A HN 0.391 nan 8.150 nan 0.000 0.442 120 T N -5.687 108.873 114.554 0.010 0.000 2.990 120 T HA 0.423 4.716 4.350 -0.096 0.000 0.249 120 T C 1.353 176.053 174.700 0.001 0.000 1.039 120 T CA 1.117 63.221 62.100 0.006 0.000 1.036 120 T CB 0.261 69.134 68.868 0.008 0.000 0.994 120 T HN 1.735 nan 8.240 nan 0.000 0.489 121 G N 1.663 110.462 108.800 -0.001 0.000 2.147 121 G HA2 -0.209 3.694 3.960 -0.096 0.000 0.244 121 G HA3 -0.209 3.694 3.960 -0.096 0.000 0.244 121 G C -0.180 174.712 174.900 -0.014 0.000 1.005 121 G CA 0.303 45.400 45.100 -0.006 0.000 0.713 121 G HN 0.711 nan 8.290 nan 0.000 0.515 122 K N -0.102 120.290 120.400 -0.014 0.000 2.352 122 K HA 0.688 4.950 4.320 -0.096 0.000 0.240 122 K C 0.818 177.399 176.600 -0.032 0.000 1.017 122 K CA -0.298 55.976 56.287 -0.023 0.000 0.851 122 K CB 1.212 33.703 32.500 -0.015 0.000 1.261 122 K HN 0.269 nan 8.250 nan 0.000 0.451 123 T N -1.281 113.250 114.554 -0.039 0.000 2.856 123 T HA 0.116 4.409 4.350 -0.096 0.000 0.306 123 T C 0.703 175.334 174.700 -0.115 0.000 1.062 123 T CA -0.313 61.754 62.100 -0.056 0.000 1.083 123 T CB 0.581 69.451 68.868 0.004 0.000 0.984 123 T HN 0.472 nan 8.240 nan 0.000 0.542 124 K N 0.574 120.812 120.400 -0.271 0.000 2.487 124 K HA 0.239 4.501 4.320 -0.096 0.000 0.192 124 K C 1.722 178.151 176.600 -0.285 0.000 1.027 124 K CA 0.449 56.522 56.287 -0.357 0.000 1.054 124 K CB -0.163 31.896 32.500 -0.735 0.000 0.824 124 K HN 0.995 nan 8.250 nan 0.000 0.510 125 G N 1.626 110.293 108.800 -0.221 0.000 2.258 125 G HA2 -0.274 3.628 3.960 -0.096 0.000 0.233 125 G HA3 -0.274 3.628 3.960 -0.096 0.000 0.233 125 G C 0.094 174.982 174.900 -0.021 0.000 1.006 125 G CA 0.248 45.317 45.100 -0.051 0.000 0.620 125 G HN 0.334 nan 8.290 nan 0.000 0.511 126 F N 0.617 120.527 119.950 -0.067 0.000 2.541 126 F HA 0.923 5.396 4.527 -0.090 0.000 0.331 126 F C -0.262 175.327 175.800 -0.352 0.000 1.057 126 F CA -1.646 56.239 58.000 -0.192 0.000 0.975 126 F CB 1.343 40.218 39.000 -0.209 0.000 1.246 126 F HN 0.498 nan 8.300 nan 0.000 0.484 127 L N -0.615 120.426 121.223 -0.303 0.000 2.491 127 L HA 0.795 5.077 4.340 -0.096 0.000 0.254 127 L C -1.967 174.517 176.870 -0.644 0.000 1.048 127 L CA -1.195 53.320 54.840 -0.542 0.000 0.855 127 L CB 1.734 43.351 42.059 -0.736 0.000 1.466 127 L HN 0.620 nan 8.230 nan 0.000 0.409 128 F N 0.249 120.148 119.950 -0.084 0.000 2.495 128 F HA 0.823 5.293 4.527 -0.095 0.000 0.327 128 F C -0.265 175.511 175.800 -0.041 0.000 1.103 128 F CA -0.979 57.010 58.000 -0.019 0.000 0.949 128 F CB 2.406 41.446 39.000 0.066 0.000 1.142 128 F HN 0.252 nan 8.300 nan 0.000 0.457 129 V N 2.018 122.008 119.914 0.127 0.000 2.443 129 V HA 0.274 4.336 4.120 -0.096 0.000 0.293 129 V C -0.428 175.620 176.094 -0.075 0.000 1.021 129 V CA -0.922 61.391 62.300 0.022 0.000 0.848 129 V CB 1.544 33.351 31.823 -0.026 0.000 0.998 129 V HN 0.776 nan 8.190 nan 0.000 0.424 130 E N 2.910 123.004 120.200 -0.176 0.000 2.194 130 E HA 0.215 4.508 4.350 -0.096 0.000 0.284 130 E C 0.032 176.478 176.600 -0.255 0.000 1.035 130 E CA -0.400 55.722 56.400 -0.463 0.000 0.836 130 E CB 1.181 30.554 29.700 -0.545 0.000 1.070 130 E HN 0.824 nan 8.360 nan 0.000 0.401 131 C N 3.057 122.210 119.300 -0.245 0.000 2.926 131 C HA 0.354 4.757 4.460 -0.096 0.000 0.272 131 C C 1.560 176.488 174.990 -0.103 0.000 1.249 131 C CA 0.280 59.221 59.018 -0.128 0.000 1.691 131 C CB -0.688 26.994 27.740 -0.097 0.000 1.983 131 C HN 1.056 nan 8.230 nan 0.000 0.615 132 G N 1.407 110.124 108.800 -0.139 0.000 2.320 132 G HA2 -0.237 3.665 3.960 -0.096 0.000 0.242 132 G HA3 -0.237 3.665 3.960 -0.096 0.000 0.242 132 G C 0.271 175.137 174.900 -0.056 0.000 1.033 132 G CA 0.791 45.839 45.100 -0.087 0.000 0.620 132 G HN 1.102 nan 8.290 nan 0.000 0.517 133 S N -1.512 114.158 115.700 -0.051 0.000 2.607 133 S HA 0.715 5.127 4.470 -0.096 0.000 0.273 133 S C 0.825 175.411 174.600 -0.023 0.000 1.148 133 S CA 0.367 58.550 58.200 -0.027 0.000 0.833 133 S CB 1.527 64.718 63.200 -0.015 0.000 1.130 133 S HN 0.653 nan 8.310 nan 0.000 0.470 134 M N 1.983 121.578 119.600 -0.007 0.000 2.077 134 M HA -0.093 4.330 4.480 -0.096 0.000 0.261 134 M C 1.850 178.148 176.300 -0.003 0.000 1.070 134 M CA 2.745 58.045 55.300 -0.000 0.000 1.125 134 M CB -0.762 31.843 32.600 0.009 0.000 1.339 134 M HN 0.954 nan 8.290 nan 0.000 0.409 135 N N -0.657 118.042 118.700 -0.001 0.000 2.381 135 N HA -0.183 4.499 4.740 -0.096 0.000 0.182 135 N C 1.023 176.534 175.510 0.001 0.000 1.025 135 N CA 1.610 54.661 53.050 0.002 0.000 0.888 135 N CB -0.420 38.069 38.487 0.004 0.000 0.965 135 N HN 0.356 nan 8.380 nan 0.000 0.438 136 D N 0.508 120.906 120.400 -0.004 0.000 2.144 136 D HA -0.028 4.554 4.640 -0.096 0.000 0.200 136 D C 1.934 178.225 176.300 -0.014 0.000 0.978 136 D CA 1.324 55.322 54.000 -0.003 0.000 0.833 136 D CB -0.333 40.461 40.800 -0.010 0.000 0.961 136 D HN 0.506 nan 8.370 nan 0.000 0.470 137 A N 0.882 123.685 122.820 -0.028 0.000 1.968 137 A HA -0.126 4.137 4.320 -0.096 0.000 0.217 137 A C 2.040 179.607 177.584 -0.029 0.000 1.169 137 A CA 1.026 53.036 52.037 -0.045 0.000 0.638 137 A CB -0.174 18.799 19.000 -0.044 0.000 0.812 137 A HN 0.093 nan 8.150 nan 0.000 0.446 138 K N -0.157 120.238 120.400 -0.010 0.000 2.155 138 K HA -0.032 4.231 4.320 -0.096 0.000 0.203 138 K C 1.821 178.426 176.600 0.008 0.000 1.052 138 K CA 1.145 57.431 56.287 -0.001 0.000 0.948 138 K CB -0.075 32.427 32.500 0.003 0.000 0.728 138 K HN 0.383 nan 8.250 nan 0.000 0.448 139 K N 0.661 121.069 120.400 0.014 0.000 2.155 139 K HA 0.002 4.265 4.320 -0.096 0.000 0.203 139 K C 1.994 178.630 176.600 0.059 0.000 1.052 139 K CA 0.823 57.126 56.287 0.028 0.000 0.948 139 K CB 0.057 32.575 32.500 0.030 0.000 0.728 139 K HN 0.109 nan 8.250 nan 0.000 0.448 140 I N 0.870 121.475 120.570 0.058 0.000 2.286 140 I HA -0.229 3.883 4.170 -0.096 0.000 0.245 140 I C 2.191 178.375 176.117 0.112 0.000 1.104 140 I CA 1.063 62.431 61.300 0.113 0.000 1.397 140 I CB -0.207 37.733 38.000 -0.100 0.000 1.072 140 I HN 0.080 nan 8.210 nan 0.000 0.417 141 I N 0.601 121.182 120.570 0.018 0.000 2.179 141 I HA -0.287 3.825 4.170 -0.096 0.000 0.242 141 I C 2.635 178.809 176.117 0.095 0.000 1.088 141 I CA 1.230 62.556 61.300 0.044 0.000 1.357 141 I CB -0.447 37.558 38.000 0.008 0.000 1.051 141 I HN 0.172 nan 8.210 nan 0.000 0.409 142 K N 0.445 120.877 120.400 0.053 0.000 2.147 142 K HA -0.148 4.115 4.320 -0.096 0.000 0.205 142 K C 2.245 178.860 176.600 0.024 0.000 1.049 142 K CA 1.509 57.820 56.287 0.040 0.000 0.936 142 K CB -0.174 32.335 32.500 0.015 0.000 0.722 142 K HN 0.181 nan 8.250 nan 0.000 0.446 143 S N -1.148 114.546 115.700 -0.010 0.000 2.458 143 S HA 0.068 4.481 4.470 -0.096 0.000 0.223 143 S C 1.333 175.729 174.600 -0.340 0.000 1.019 143 S CA 0.186 58.270 58.200 -0.193 0.000 0.937 143 S CB 0.057 63.081 63.200 -0.293 0.000 0.788 143 S HN 0.238 nan 8.310 nan 0.000 0.511 144 F N 0.166 120.129 119.950 0.022 0.000 2.727 144 F HA 0.398 4.864 4.527 -0.101 0.000 0.302 144 F C 0.796 176.608 175.800 0.019 0.000 1.107 144 F CA -0.592 57.422 58.000 0.024 0.000 1.277 144 F CB -0.213 38.787 39.000 -0.001 0.000 1.079 144 F HN 0.191 nan 8.300 nan 0.000 0.594 145 H N 0.274 119.415 119.070 0.119 0.000 3.004 145 H HA 0.379 4.859 4.556 -0.127 0.000 0.316 145 H C 1.210 176.576 175.328 0.063 0.000 1.014 145 H CA 0.675 56.785 56.048 0.104 0.000 1.454 145 H CB 0.413 30.257 29.762 0.137 0.000 1.472 145 H HN 0.407 nan 8.280 nan 0.000 0.571 146 G N 3.759 112.206 108.800 -0.587 0.000 2.148 146 G HA2 -0.243 3.660 3.960 -0.096 0.000 0.254 146 G HA3 -0.243 3.660 3.960 -0.096 0.000 0.254 146 G C -0.035 174.693 174.900 -0.287 0.000 0.981 146 G CA 0.170 44.984 45.100 -0.476 0.000 0.670 146 G HN 0.590 nan 8.290 nan 0.000 0.528 147 K N 0.081 120.347 120.400 -0.222 0.000 2.098 147 K HA 0.482 4.745 4.320 -0.096 0.000 0.258 147 K C 0.647 177.184 176.600 -0.105 0.000 0.973 147 K CA -0.792 55.438 56.287 -0.096 0.000 0.898 147 K CB 0.910 33.415 32.500 0.010 0.000 1.057 147 K HN 0.270 nan 8.250 nan 0.000 0.447 148 R N 2.103 122.576 120.500 -0.046 0.000 2.216 148 R HA 0.080 4.362 4.340 -0.096 0.000 0.332 148 R C 1.268 177.587 176.300 0.031 0.000 1.056 148 R CA -0.304 55.783 56.100 -0.021 0.000 0.901 148 R CB 0.509 30.803 30.300 -0.011 0.000 1.039 148 R HN 0.369 nan 8.270 nan 0.000 0.456 149 L N 3.100 124.352 121.223 0.049 0.000 2.056 149 L HA -0.132 4.151 4.340 -0.096 0.000 0.207 149 L C 0.255 177.167 176.870 0.070 0.000 1.078 149 L CA 2.115 56.997 54.840 0.070 0.000 0.749 149 L CB -0.151 41.946 42.059 0.063 0.000 0.901 149 L HN 0.777 nan 8.230 nan 0.000 0.433 150 D N -4.489 115.961 120.400 0.083 0.000 3.309 150 D HA 0.081 4.664 4.640 -0.096 0.000 0.335 150 D C 0.862 177.179 176.300 0.028 0.000 1.393 150 D CA -0.314 53.723 54.000 0.062 0.000 0.963 150 D CB -0.154 40.700 40.800 0.090 0.000 1.431 150 D HN -0.104 nan 8.370 nan 0.000 0.583 151 L N -0.202 121.022 121.223 0.001 0.000 1.976 151 L HA -0.085 4.198 4.340 -0.096 0.000 0.209 151 L C 2.054 178.884 176.870 -0.067 0.000 1.071 151 L CA 2.208 57.032 54.840 -0.027 0.000 0.746 151 L CB -0.352 41.689 42.059 -0.030 0.000 0.890 151 L HN 0.625 nan 8.230 nan 0.000 0.432 152 K N -1.852 118.454 120.400 -0.157 0.000 2.400 152 K HA -0.013 4.250 4.320 -0.096 0.000 0.194 152 K C -0.157 176.242 176.600 -0.334 0.000 1.033 152 K CA 0.282 56.404 56.287 -0.276 0.000 1.021 152 K CB -0.046 32.212 32.500 -0.403 0.000 0.808 152 K HN 0.366 nan 8.250 nan 0.000 0.505 153 H N 0.699 119.774 119.070 0.008 0.000 2.539 153 H HA 0.369 4.865 4.556 -0.099 0.000 0.332 153 H C -1.296 174.011 175.328 -0.036 0.000 1.031 153 H CA -0.952 55.098 56.048 0.003 0.000 1.206 153 H CB 1.701 31.467 29.762 0.007 0.000 1.446 153 H HN -0.013 nan 8.280 nan 0.000 0.496 154 R N 3.938 124.465 120.500 0.046 0.000 2.409 154 R HA 0.360 4.642 4.340 -0.096 0.000 0.313 154 R C -1.227 174.829 176.300 -0.407 0.000 0.953 154 R CA -0.645 55.348 56.100 -0.178 0.000 0.849 154 R CB 0.800 30.978 30.300 -0.203 0.000 1.171 154 R HN 0.560 nan 8.270 nan 0.000 0.458 155 L N 4.825 125.812 121.223 -0.393 0.000 2.371 155 L HA 0.425 4.707 4.340 -0.096 0.000 0.272 155 L C -0.767 175.708 176.870 -0.657 0.000 1.124 155 L CA -0.171 54.483 54.840 -0.309 0.000 0.816 155 L CB 0.569 42.603 42.059 -0.040 0.000 1.129 155 L HN 0.532 nan 8.230 nan 0.000 0.448 156 F N 3.113 123.096 119.950 0.056 0.000 2.562 156 F HA 0.527 5.052 4.527 -0.003 0.000 0.319 156 F C -0.554 175.400 175.800 0.257 0.000 1.154 156 F CA -0.577 57.479 58.000 0.093 0.000 0.931 156 F CB 1.609 40.664 39.000 0.093 0.000 1.198 156 F HN 0.088 nan 8.300 nan 0.000 0.444 157 L N 4.451 126.038 121.223 0.607 0.000 2.342 157 L HA 0.713 4.995 4.340 -0.096 0.000 0.271 157 L C -0.926 176.120 176.870 0.293 0.000 1.008 157 L CA -1.148 53.860 54.840 0.279 0.000 0.818 157 L CB 1.681 43.793 42.059 0.089 0.000 1.296 157 L HN 0.586 nan 8.230 nan 0.000 0.427 158 Y N -2.021 118.312 120.300 0.055 0.000 2.592 158 Y HA 0.617 5.131 4.550 -0.061 0.000 0.334 158 Y C -0.698 175.213 175.900 0.019 0.000 1.136 158 Y CA -1.225 56.877 58.100 0.003 0.000 1.042 158 Y CB 0.748 39.205 38.460 -0.004 0.000 1.325 158 Y HN 0.418 nan 8.280 nan 0.000 0.457 159 T N 4.667 119.302 114.554 0.136 0.000 2.853 159 T HA 0.158 4.450 4.350 -0.096 0.000 0.298 159 T C -0.027 174.751 174.700 0.130 0.000 0.978 159 T CA -0.081 62.064 62.100 0.075 0.000 1.152 159 T CB 0.176 69.096 68.868 0.086 0.000 0.914 159 T HN 0.757 nan 8.240 nan 0.000 0.539 160 M N 5.110 124.740 119.600 0.049 0.000 2.156 160 M HA 0.159 4.581 4.480 -0.096 0.000 0.345 160 M C 0.173 176.529 176.300 0.094 0.000 1.398 160 M CA -0.513 54.843 55.300 0.093 0.000 1.148 160 M CB 0.151 32.803 32.600 0.087 0.000 1.663 160 M HN 0.329 nan 8.290 nan 0.000 0.464 161 K N 0.000 120.464 120.400 0.106 0.000 2.780 161 K HA 0.000 4.263 4.320 -0.096 0.000 0.191 161 K CA 0.000 56.320 56.287 0.056 0.000 0.838 161 K CB 0.000 32.533 32.500 0.055 0.000 1.064 161 K HN 0.000 nan 8.250 nan 0.000 0.543