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 1fyn_1_A DATA FIRST_RESID 81 DATA SEQUENCE GTGVTLFVAL YDYEARTEDD LSFHKGEKFQ ILNSSEGDWW EARSLTTGET DATA SEQUENCE GYIPSNYVAP VD 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 81 G HA2 0.000 nan 3.960 nan 0.000 0.244 81 G HA3 0.000 3.927 3.960 -0.055 0.000 0.244 81 G C 0.000 174.896 174.900 -0.007 0.000 0.946 81 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 82 T N -0.453 114.097 114.554 -0.007 0.000 12.655 82 T HA -0.202 4.116 4.350 -0.055 0.000 0.417 82 T C 1.809 176.506 174.700 -0.004 0.000 1.457 82 T CA 1.834 63.931 62.100 -0.006 0.000 2.398 82 T CB -1.558 67.307 68.868 -0.004 0.000 2.819 82 T HN 2.399 nan 8.240 nan 0.000 0.750 83 G N 2.490 111.287 108.800 -0.004 0.000 2.398 83 G HA2 0.500 4.427 3.960 -0.055 0.000 0.246 83 G HA3 0.500 4.427 3.960 -0.055 0.000 0.246 83 G C -0.163 174.742 174.900 0.008 0.000 1.289 83 G CA 0.152 45.253 45.100 0.001 0.000 0.869 83 G HN 0.993 nan 8.290 nan 0.000 0.543 84 V N 2.011 121.937 119.914 0.021 0.000 2.509 84 V HA 0.389 4.476 4.120 -0.055 0.000 0.284 84 V C 1.341 177.515 176.094 0.133 0.000 1.047 84 V CA 0.441 62.750 62.300 0.015 0.000 0.952 84 V CB 1.623 33.400 31.823 -0.077 0.000 0.988 84 V HN 1.027 nan 8.190 nan 0.000 0.469 85 T N 1.520 116.156 114.554 0.137 0.000 3.043 85 T HA 0.285 4.603 4.350 -0.055 0.000 0.272 85 T C -0.078 174.836 174.700 0.356 0.000 0.990 85 T CA -0.135 62.114 62.100 0.248 0.000 0.897 85 T CB 0.151 69.068 68.868 0.082 0.000 1.111 85 T HN 0.227 nan 8.240 nan 0.000 0.529 86 L N 2.092 123.441 121.223 0.210 0.000 2.275 86 L HA 0.739 5.047 4.340 -0.055 0.000 0.288 86 L C -1.531 175.421 176.870 0.136 0.000 1.046 86 L CA -1.117 53.840 54.840 0.194 0.000 0.805 86 L CB 0.327 42.419 42.059 0.055 0.000 1.193 86 L HN 0.131 nan 8.230 nan 0.000 0.426 87 F N 3.583 123.607 119.950 0.122 0.000 2.603 87 F HA 0.679 5.173 4.527 -0.056 0.000 0.317 87 F C -0.294 175.600 175.800 0.156 0.000 1.066 87 F CA -0.771 57.316 58.000 0.147 0.000 0.941 87 F CB 2.138 41.260 39.000 0.203 0.000 1.291 87 F HN 0.196 nan 8.300 nan 0.000 0.472 88 V N 1.723 121.793 119.914 0.261 0.000 2.680 88 V HA 0.859 4.946 4.120 -0.055 0.000 0.309 88 V C -0.777 175.430 176.094 0.188 0.000 1.052 88 V CA -0.758 61.651 62.300 0.182 0.000 0.908 88 V CB 1.633 33.499 31.823 0.071 0.000 1.001 88 V HN 0.950 nan 8.190 nan 0.000 0.431 89 A N 5.868 128.808 122.820 0.201 0.000 2.366 89 A HA 0.551 4.839 4.320 -0.055 0.000 0.272 89 A C 0.614 178.272 177.584 0.124 0.000 1.135 89 A CA -0.257 51.906 52.037 0.210 0.000 0.804 89 A CB 0.463 19.688 19.000 0.375 0.000 1.064 89 A HN 0.978 nan 8.150 nan 0.000 0.499 90 L N 1.025 122.239 121.223 -0.015 0.000 2.354 90 L HA 0.149 4.457 4.340 -0.055 0.000 0.212 90 L C -0.342 176.174 176.870 -0.590 0.000 1.091 90 L CA 0.622 55.221 54.840 -0.402 0.000 0.828 90 L CB -0.282 41.347 42.059 -0.717 0.000 0.973 90 L HN 0.766 nan 8.230 nan 0.000 0.461 91 Y N -1.764 118.687 120.300 0.252 0.000 2.609 91 Y HA 0.371 4.889 4.550 -0.052 0.000 0.342 91 Y C -0.271 175.865 175.900 0.393 0.000 1.058 91 Y CA -1.755 56.486 58.100 0.236 0.000 1.055 91 Y CB 0.645 39.151 38.460 0.076 0.000 1.292 91 Y HN -0.203 nan 8.280 nan 0.000 0.476 92 D N 0.529 121.183 120.400 0.425 0.000 2.339 92 D HA 0.156 4.763 4.640 -0.055 0.000 0.245 92 D C -1.312 175.064 176.300 0.127 0.000 1.115 92 D CA 0.461 54.610 54.000 0.248 0.000 0.917 92 D CB 1.200 42.109 40.800 0.181 0.000 1.192 92 D HN 0.545 nan 8.370 nan 0.000 0.428 93 Y N -0.955 119.076 120.300 -0.449 0.000 2.479 93 Y HA 0.390 4.908 4.550 -0.054 0.000 0.338 93 Y C -0.935 174.676 175.900 -0.481 0.000 1.055 93 Y CA -0.542 57.203 58.100 -0.592 0.000 1.023 93 Y CB 1.218 38.946 38.460 -1.220 0.000 1.287 93 Y HN 0.362 nan 8.280 nan 0.000 0.447 94 E N 3.722 123.333 120.200 -0.982 0.000 2.129 94 E HA 0.732 5.050 4.350 -0.055 0.000 0.268 94 E C -0.456 175.670 176.600 -0.789 0.000 0.900 94 E CA -0.573 55.446 56.400 -0.635 0.000 0.755 94 E CB 1.182 30.655 29.700 -0.378 0.000 1.117 94 E HN 1.174 nan 8.360 nan 0.000 0.410 95 A N 1.594 124.213 122.820 -0.336 0.000 2.580 95 A HA 0.430 4.718 4.320 -0.055 0.000 0.244 95 A C 1.762 179.278 177.584 -0.114 0.000 1.045 95 A CA 0.967 52.968 52.037 -0.061 0.000 0.761 95 A CB -0.131 18.909 19.000 0.066 0.000 0.962 95 A HN 1.447 nan 8.150 nan 0.000 0.512 96 R N 2.098 122.576 120.500 -0.037 0.000 2.112 96 R HA 0.227 4.534 4.340 -0.055 0.000 0.216 96 R C 1.419 177.705 176.300 -0.025 0.000 1.080 96 R CA 1.860 57.938 56.100 -0.036 0.000 0.996 96 R CB -0.757 29.557 30.300 0.022 0.000 0.902 96 R HN 0.994 nan 8.270 nan 0.000 0.449 97 T N -1.247 113.294 114.554 -0.022 0.000 2.841 97 T HA 0.231 4.548 4.350 -0.055 0.000 0.276 97 T C 1.071 175.755 174.700 -0.027 0.000 1.003 97 T CA 0.247 62.319 62.100 -0.047 0.000 0.995 97 T CB 1.514 70.318 68.868 -0.108 0.000 1.260 97 T HN 0.509 nan 8.240 nan 0.000 0.581 98 E N -0.040 120.141 120.200 -0.031 0.000 2.285 98 E HA -0.041 4.276 4.350 -0.055 0.000 0.194 98 E C 0.688 177.293 176.600 0.008 0.000 0.997 98 E CA 0.807 57.202 56.400 -0.009 0.000 0.845 98 E CB 0.005 29.698 29.700 -0.012 0.000 0.782 98 E HN 0.510 nan 8.360 nan 0.000 0.491 99 D N 2.111 122.505 120.400 -0.011 0.000 2.213 99 D HA -0.062 4.545 4.640 -0.055 0.000 0.205 99 D C 0.317 176.684 176.300 0.111 0.000 0.961 99 D CA 0.916 54.945 54.000 0.048 0.000 0.853 99 D CB -0.202 40.598 40.800 -0.000 0.000 0.967 99 D HN 0.389 nan 8.370 nan 0.000 0.496 100 D N 0.474 120.904 120.400 0.050 0.000 2.329 100 D HA 0.161 4.769 4.640 -0.055 0.000 0.246 100 D C -0.062 176.369 176.300 0.217 0.000 1.111 100 D CA -0.543 53.551 54.000 0.156 0.000 0.941 100 D CB 1.204 42.104 40.800 0.167 0.000 1.169 100 D HN -0.198 nan 8.370 nan 0.000 0.441 101 L N 0.824 122.227 121.223 0.300 0.000 2.343 101 L HA 0.347 4.654 4.340 -0.055 0.000 0.275 101 L C 0.328 177.478 176.870 0.466 0.000 1.056 101 L CA -0.313 54.733 54.840 0.343 0.000 0.804 101 L CB 1.508 43.792 42.059 0.375 0.000 1.203 101 L HN 0.406 nan 8.230 nan 0.000 0.440 102 S N 2.770 118.660 115.700 0.317 0.000 2.578 102 S HA 0.843 5.280 4.470 -0.055 0.000 0.283 102 S C -0.832 173.924 174.600 0.260 0.000 1.195 102 S CA -0.306 57.981 58.200 0.146 0.000 1.050 102 S CB 0.892 64.087 63.200 -0.009 0.000 1.012 102 S HN 0.383 nan 8.310 nan 0.000 0.511 103 F N -0.812 119.236 119.950 0.163 0.000 2.713 103 F HA 0.545 5.034 4.527 -0.063 0.000 0.311 103 F C -0.886 174.933 175.800 0.032 0.000 1.141 103 F CA -1.238 56.819 58.000 0.095 0.000 0.939 103 F CB 0.800 40.049 39.000 0.415 0.000 1.325 103 F HN 0.391 nan 8.300 nan 0.000 0.453 104 H N 0.881 120.223 119.070 0.453 0.000 2.479 104 H HA 0.349 4.872 4.556 -0.054 0.000 0.335 104 H C -0.532 175.032 175.328 0.393 0.000 1.142 104 H CA -0.946 55.285 56.048 0.305 0.000 1.234 104 H CB 1.771 31.645 29.762 0.187 0.000 1.503 104 H HN 0.682 nan 8.280 nan 0.000 0.510 105 K N 0.020 120.679 120.400 0.431 0.000 2.436 105 K HA 0.262 4.549 4.320 -0.055 0.000 0.275 105 K C 0.761 177.500 176.600 0.231 0.000 0.999 105 K CA 0.276 56.752 56.287 0.315 0.000 0.980 105 K CB 0.467 33.081 32.500 0.190 0.000 0.919 105 K HN 0.834 nan 8.250 nan 0.000 0.484 106 G N 1.003 109.905 108.800 0.169 0.000 2.234 106 G HA2 -0.314 3.613 3.960 -0.055 0.000 0.235 106 G HA3 -0.314 3.613 3.960 -0.055 0.000 0.235 106 G C -0.032 174.921 174.900 0.088 0.000 0.997 106 G CA 0.276 45.438 45.100 0.105 0.000 0.623 106 G HN 0.777 nan 8.290 nan 0.000 0.514 107 E N 1.460 121.736 120.200 0.127 0.000 2.360 107 E HA 0.415 4.732 4.350 -0.055 0.000 0.269 107 E C 0.204 176.708 176.600 -0.161 0.000 1.022 107 E CA -0.314 56.072 56.400 -0.023 0.000 0.887 107 E CB 0.359 30.062 29.700 0.004 0.000 0.990 107 E HN 0.144 nan 8.360 nan 0.000 0.426 108 K N 3.410 123.653 120.400 -0.262 0.000 2.110 108 K HA 0.366 4.654 4.320 -0.055 0.000 0.263 108 K C -0.853 175.480 176.600 -0.444 0.000 0.975 108 K CA -0.372 55.803 56.287 -0.187 0.000 0.895 108 K CB 0.831 33.284 32.500 -0.078 0.000 1.060 108 K HN 0.365 nan 8.250 nan 0.000 0.448 109 F N 0.569 120.548 119.950 0.049 0.000 2.569 109 F HA 0.157 4.657 4.527 -0.046 0.000 0.312 109 F C 0.207 176.057 175.800 0.085 0.000 1.109 109 F CA -1.007 57.017 58.000 0.040 0.000 0.919 109 F CB 2.072 41.070 39.000 -0.003 0.000 1.211 109 F HN 0.289 nan 8.300 nan 0.000 0.446 110 Q N 3.353 123.290 119.800 0.228 0.000 2.296 110 Q HA 0.445 4.752 4.340 -0.055 0.000 0.257 110 Q C -1.063 175.008 176.000 0.118 0.000 0.942 110 Q CA -0.316 55.576 55.803 0.149 0.000 0.939 110 Q CB 0.685 29.470 28.738 0.079 0.000 1.198 110 Q HN 0.424 nan 8.270 nan 0.000 0.429 111 I N 6.633 127.242 120.570 0.066 0.000 2.371 111 I HA 0.029 4.166 4.170 -0.055 0.000 0.290 111 I C 0.800 176.867 176.117 -0.083 0.000 1.028 111 I CA 0.115 61.374 61.300 -0.068 0.000 1.345 111 I CB 0.734 38.563 38.000 -0.285 0.000 1.407 111 I HN 0.851 nan 8.210 nan 0.000 0.501 112 L N 4.860 126.031 121.223 -0.088 0.000 2.298 112 L HA 0.193 4.500 4.340 -0.055 0.000 0.209 112 L C 0.771 177.580 176.870 -0.101 0.000 1.084 112 L CA 0.517 55.309 54.840 -0.080 0.000 0.816 112 L CB 0.044 42.062 42.059 -0.069 0.000 0.967 112 L HN 0.649 nan 8.230 nan 0.000 0.460 113 N N -0.569 118.051 118.700 -0.133 0.000 2.493 113 N HA 0.073 4.780 4.740 -0.055 0.000 0.279 113 N C -0.573 174.803 175.510 -0.223 0.000 1.082 113 N CA 0.217 53.191 53.050 -0.127 0.000 0.963 113 N CB 1.909 40.378 38.487 -0.031 0.000 1.627 113 N HN -0.090 nan 8.380 nan 0.000 0.499 114 S N 0.343 115.827 115.700 -0.361 0.000 2.754 114 S HA 0.046 4.483 4.470 -0.055 0.000 0.247 114 S C 1.136 175.603 174.600 -0.223 0.000 1.031 114 S CA -0.107 57.699 58.200 -0.657 0.000 1.014 114 S CB -0.306 62.158 63.200 -1.227 0.000 0.918 114 S HN 0.462 nan 8.310 nan 0.000 0.519 115 S N 0.773 116.434 115.700 -0.065 0.000 2.561 115 S HA 0.121 4.558 4.470 -0.055 0.000 0.225 115 S C 1.250 175.898 174.600 0.080 0.000 0.977 115 S CA 0.345 58.549 58.200 0.006 0.000 0.926 115 S CB -0.288 62.914 63.200 0.004 0.000 0.769 115 S HN 0.597 nan 8.310 nan 0.000 0.533 116 E N 0.557 120.848 120.200 0.153 0.000 2.474 116 E HA 0.255 4.573 4.350 -0.055 0.000 0.194 116 E C 1.558 178.279 176.600 0.202 0.000 1.041 116 E CA 0.378 56.883 56.400 0.176 0.000 0.874 116 E CB -0.237 29.580 29.700 0.194 0.000 0.914 116 E HN 0.654 nan 8.360 nan 0.000 0.498 117 G N 1.805 110.779 108.800 0.290 0.000 2.779 117 G HA2 -0.442 3.486 3.960 -0.055 0.000 0.230 117 G HA3 -0.442 3.486 3.960 -0.055 0.000 0.230 117 G C 0.930 175.880 174.900 0.082 0.000 1.243 117 G CA 0.995 46.239 45.100 0.240 0.000 0.769 117 G HN 0.514 nan 8.290 nan 0.000 0.516 118 D N -0.758 119.654 120.400 0.020 0.000 2.338 118 D HA 0.178 4.786 4.640 -0.055 0.000 0.224 118 D C 0.773 176.819 176.300 -0.424 0.000 0.967 118 D CA 0.466 54.324 54.000 -0.236 0.000 0.896 118 D CB -0.271 40.407 40.800 -0.203 0.000 1.028 118 D HN 0.589 nan 8.370 nan 0.000 0.493 119 W N 0.015 121.285 121.300 -0.049 0.000 2.532 119 W HA 0.443 5.100 4.660 -0.004 0.000 0.321 119 W C -0.757 175.946 176.519 0.307 0.000 1.037 119 W CA -1.040 56.307 57.345 0.003 0.000 1.220 119 W CB 1.229 30.657 29.460 -0.053 0.000 1.361 119 W HN -0.215 nan 8.180 nan 0.000 0.468 120 W N 2.342 123.789 121.300 0.245 0.000 2.570 120 W HA 0.372 5.016 4.660 -0.027 0.000 0.337 120 W C 0.009 176.574 176.519 0.076 0.000 1.067 120 W CA -1.946 55.453 57.345 0.091 0.000 1.229 120 W CB 1.012 30.386 29.460 -0.144 0.000 1.355 120 W HN 0.266 nan 8.180 nan 0.000 0.555 121 E N 1.427 121.710 120.200 0.138 0.000 2.283 121 E HA 0.601 4.918 4.350 -0.055 0.000 0.278 121 E C -0.661 175.861 176.600 -0.130 0.000 1.027 121 E CA -0.076 56.167 56.400 -0.261 0.000 0.843 121 E CB 0.998 30.496 29.700 -0.337 0.000 1.062 121 E HN 0.478 nan 8.360 nan 0.000 0.401 122 A N 4.365 127.104 122.820 -0.135 0.000 2.588 122 A HA 0.627 4.915 4.320 -0.055 0.000 0.290 122 A C -1.317 176.305 177.584 0.063 0.000 1.136 122 A CA -0.794 51.235 52.037 -0.014 0.000 0.681 122 A CB 1.688 20.684 19.000 -0.006 0.000 1.282 122 A HN 0.656 nan 8.150 nan 0.000 0.421 123 R N 0.403 120.995 120.500 0.154 0.000 2.534 123 R HA 0.573 4.881 4.340 -0.055 0.000 0.301 123 R C -0.616 175.803 176.300 0.197 0.000 0.961 123 R CA -0.117 56.068 56.100 0.142 0.000 0.871 123 R CB 1.716 32.054 30.300 0.063 0.000 1.170 123 R HN 0.867 nan 8.270 nan 0.000 0.446 124 S N 4.334 120.105 115.700 0.117 0.000 2.499 124 S HA 0.169 4.606 4.470 -0.055 0.000 0.275 124 S C 1.196 175.716 174.600 -0.133 0.000 1.257 124 S CA -0.623 57.483 58.200 -0.156 0.000 1.050 124 S CB 0.590 63.731 63.200 -0.099 0.000 0.937 124 S HN 0.687 nan 8.310 nan 0.000 0.490 125 L N 4.327 125.427 121.223 -0.205 0.000 2.599 125 L HA 0.044 4.351 4.340 -0.055 0.000 0.230 125 L C 1.980 178.796 176.870 -0.091 0.000 1.141 125 L CA 0.415 55.192 54.840 -0.106 0.000 0.877 125 L CB -0.637 41.367 42.059 -0.091 0.000 1.009 125 L HN 0.657 nan 8.230 nan 0.000 0.447 126 T N -1.577 112.905 114.554 -0.120 0.000 2.983 126 T HA -0.062 4.255 4.350 -0.055 0.000 0.250 126 T C 1.901 176.590 174.700 -0.017 0.000 1.037 126 T CA 1.605 63.671 62.100 -0.057 0.000 1.142 126 T CB 0.116 68.959 68.868 -0.042 0.000 0.876 126 T HN 0.439 nan 8.240 nan 0.000 0.455 127 T N -1.686 112.860 114.554 -0.014 0.000 2.990 127 T HA 0.442 4.759 4.350 -0.055 0.000 0.250 127 T C 1.852 176.561 174.700 0.014 0.000 1.041 127 T CA 0.846 62.955 62.100 0.014 0.000 1.010 127 T CB 0.222 69.112 68.868 0.036 0.000 1.003 127 T HN 0.483 nan 8.240 nan 0.000 0.499 128 G N 1.157 109.959 108.800 0.005 0.000 2.176 128 G HA2 -0.257 3.671 3.960 -0.055 0.000 0.253 128 G HA3 -0.257 3.671 3.960 -0.055 0.000 0.253 128 G C -0.121 174.793 174.900 0.024 0.000 0.979 128 G CA 0.247 45.353 45.100 0.010 0.000 0.641 128 G HN 0.731 nan 8.290 nan 0.000 0.530 129 E N 0.446 120.670 120.200 0.040 0.000 2.392 129 E HA 0.552 4.869 4.350 -0.055 0.000 0.259 129 E C 0.202 176.843 176.600 0.067 0.000 1.108 129 E CA 0.328 56.761 56.400 0.055 0.000 0.916 129 E CB 0.531 30.275 29.700 0.074 0.000 0.989 129 E HN 0.156 nan 8.360 nan 0.000 0.432 130 T N 0.787 115.369 114.554 0.046 0.000 2.912 130 T HA 0.756 5.073 4.350 -0.055 0.000 0.288 130 T C -0.351 174.350 174.700 0.001 0.000 1.030 130 T CA -0.145 61.965 62.100 0.017 0.000 1.020 130 T CB 1.674 70.531 68.868 -0.017 0.000 1.056 130 T HN 0.690 nan 8.240 nan 0.000 0.480 131 G N 0.708 109.466 108.800 -0.070 0.000 2.327 131 G HA2 0.393 4.321 3.960 -0.055 0.000 0.291 131 G HA3 0.393 4.321 3.960 -0.055 0.000 0.291 131 G C -2.314 172.450 174.900 -0.227 0.000 1.290 131 G CA -0.871 44.166 45.100 -0.104 0.000 0.857 131 G HN 0.511 nan 8.290 nan 0.000 0.520 132 Y N -0.140 120.193 120.300 0.054 0.000 2.376 132 Y HA 0.736 5.253 4.550 -0.055 0.000 0.325 132 Y C 1.026 177.026 175.900 0.167 0.000 1.199 132 Y CA -0.263 57.895 58.100 0.096 0.000 1.206 132 Y CB 1.723 40.188 38.460 0.009 0.000 1.229 132 Y HN 0.656 nan 8.280 nan 0.000 0.480 133 I N -0.205 120.558 120.570 0.322 0.000 2.722 133 I HA 0.621 4.758 4.170 -0.055 0.000 0.295 133 I C -3.191 172.818 176.117 -0.180 0.000 1.161 133 I CA -2.982 58.343 61.300 0.042 0.000 1.032 133 I CB 2.640 40.400 38.000 -0.401 0.000 1.244 133 I HN 0.239 nan 8.210 nan 0.000 0.421 134 P HA 0.146 nan 4.420 nan 0.000 0.271 134 P C 0.611 177.480 177.300 -0.718 0.000 1.220 134 P CA -0.212 62.319 63.100 -0.948 0.000 0.768 134 P CB 1.130 32.182 31.700 -1.080 0.000 0.848 135 S N 2.287 117.431 115.700 -0.927 0.000 2.428 135 S HA -0.148 4.289 4.470 -0.055 0.000 0.230 135 S C 1.354 175.568 174.600 -0.644 0.000 1.014 135 S CA 0.836 58.280 58.200 -1.260 0.000 0.957 135 S CB -0.956 61.109 63.200 -1.892 0.000 0.784 135 S HN 0.492 nan 8.310 nan 0.000 0.499 136 N N 0.502 119.000 118.700 -0.337 0.000 2.512 136 N HA -0.082 4.625 4.740 -0.055 0.000 0.183 136 N C 0.710 176.270 175.510 0.083 0.000 1.073 136 N CA 0.713 53.705 53.050 -0.096 0.000 0.911 136 N CB -0.742 37.705 38.487 -0.067 0.000 0.964 136 N HN 0.496 nan 8.380 nan 0.000 0.447 137 Y N 0.731 120.976 120.300 -0.092 0.000 2.482 137 Y HA 0.226 4.729 4.550 -0.080 0.000 0.270 137 Y C 1.120 177.077 175.900 0.095 0.000 1.152 137 Y CA -0.524 57.673 58.100 0.162 0.000 1.292 137 Y CB 0.323 38.917 38.460 0.223 0.000 1.070 137 Y HN -0.008 nan 8.280 nan 0.000 0.528 138 V N -2.424 117.548 119.914 0.098 0.000 3.046 138 V HA 1.006 5.093 4.120 -0.055 0.000 0.316 138 V C -0.468 175.776 176.094 0.250 0.000 1.104 138 V CA -1.397 60.986 62.300 0.137 0.000 1.006 138 V CB 1.480 33.355 31.823 0.086 0.000 1.058 138 V HN -0.083 nan 8.190 nan 0.000 0.440 139 A N 2.504 125.490 122.820 0.277 0.000 2.475 139 A HA 0.996 5.283 4.320 -0.055 0.000 0.301 139 A C -3.160 174.354 177.584 -0.118 0.000 1.059 139 A CA -2.007 50.120 52.037 0.151 0.000 0.710 139 A CB 1.911 20.928 19.000 0.028 0.000 1.288 139 A HN 0.742 nan 8.150 nan 0.000 0.408 140 P HA 0.382 nan 4.420 nan 0.000 0.271 140 P C -0.397 176.678 177.300 -0.375 0.000 1.216 140 P CA -0.016 62.584 63.100 -0.834 0.000 0.771 140 P CB 0.930 32.260 31.700 -0.616 0.000 0.864 141 V N -0.499 119.225 119.914 -0.317 0.000 3.074 141 V HA 0.830 4.917 4.120 -0.055 0.000 0.314 141 V C -0.611 175.414 176.094 -0.115 0.000 1.117 141 V CA -0.823 61.385 62.300 -0.153 0.000 1.014 141 V CB 1.631 33.402 31.823 -0.087 0.000 1.057 141 V HN 0.514 nan 8.190 nan 0.000 0.438 142 D N 0.000 120.356 120.400 -0.074 0.000 0.000 142 D HA 0.000 4.607 4.640 -0.055 0.000 0.000 142 D CA 0.000 53.969 54.000 -0.052 0.000 0.000 142 D CB 0.000 40.774 40.800 -0.044 0.000 0.000 142 D HN 0.000 nan 8.370 nan 0.000 0.000