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 3ny2_1_A DATA FIRST_RESID 96 DATA SEQUENCE GSLCGRVFKV GEPTYSCRDC AVDPTCVLCM ECFLGSIHRD HRYRMTTSGG DATA SEQUENCE GGFCDCGDTE AWKEGPYCQK HE 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 96 G HA2 0.000 nan 3.960 nan 0.000 0.000 96 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 96 G C 0.000 174.950 174.900 0.083 0.000 0.000 96 G CA 0.000 45.005 45.100 -0.159 0.000 0.000 97 S N -0.785 115.035 115.700 0.199 0.000 2.715 97 S HA 0.927 5.396 4.470 -0.001 0.000 0.307 97 S C -0.165 174.569 174.600 0.222 0.000 1.119 97 S CA -0.757 57.564 58.200 0.203 0.000 0.937 97 S CB 1.019 64.313 63.200 0.157 0.000 1.150 97 S HN 1.597 nan 8.310 nan 0.000 0.521 98 L N -0.737 120.515 121.223 0.048 0.000 2.341 98 L HA 0.576 4.916 4.340 -0.001 0.000 0.278 98 L C 0.989 177.712 176.870 -0.245 0.000 1.005 98 L CA -1.132 53.649 54.840 -0.098 0.000 0.818 98 L CB 0.827 42.842 42.059 -0.073 0.000 1.259 98 L HN 0.827 nan 8.230 nan 0.000 0.418 99 C N 3.354 122.349 119.300 -0.508 0.000 2.396 99 C HA -0.001 4.459 4.460 -0.001 0.000 0.281 99 C C 2.246 177.133 174.990 -0.171 0.000 1.208 99 C CA 2.019 60.715 59.018 -0.536 0.000 1.754 99 C CB -1.203 26.267 27.740 -0.450 0.000 2.044 99 C HN 1.324 nan 8.230 nan 0.000 0.449 100 G N 0.181 108.914 108.800 -0.113 0.000 2.184 100 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.264 100 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.264 100 G C 0.452 175.373 174.900 0.035 0.000 0.975 100 G CA 0.611 45.677 45.100 -0.057 0.000 0.642 100 G HN 1.000 nan 8.290 nan 0.000 0.536 101 R N 0.477 120.954 120.500 -0.038 0.000 2.537 101 R HA 0.291 4.630 4.340 -0.001 0.000 0.281 101 R C 0.306 176.513 176.300 -0.155 0.000 0.988 101 R CA 0.179 56.220 56.100 -0.098 0.000 1.077 101 R CB 0.260 30.454 30.300 -0.176 0.000 0.932 101 R HN 0.136 nan 8.270 nan 0.000 0.409 102 V N 6.562 126.431 119.914 -0.075 0.000 2.461 102 V HA 0.165 4.285 4.120 -0.001 0.000 0.275 102 V C 0.072 176.066 176.094 -0.167 0.000 1.047 102 V CA -0.277 61.972 62.300 -0.086 0.000 0.955 102 V CB 0.541 32.371 31.823 0.012 0.000 0.988 102 V HN 0.523 nan 8.190 nan 0.000 0.471 103 F N 3.761 123.685 119.950 -0.043 0.000 2.443 103 F HA 0.339 4.866 4.527 -0.000 0.000 0.353 103 F C 0.873 176.654 175.800 -0.032 0.000 1.101 103 F CA -0.041 57.942 58.000 -0.027 0.000 1.226 103 F CB 0.535 39.508 39.000 -0.045 0.000 1.140 103 F HN 0.362 nan 8.300 nan 0.000 0.557 104 K N 1.892 122.411 120.400 0.199 0.000 2.118 104 K HA 0.425 4.744 4.320 -0.001 0.000 0.267 104 K C -0.872 175.781 176.600 0.088 0.000 0.991 104 K CA -0.914 55.436 56.287 0.105 0.000 0.916 104 K CB 1.506 34.053 32.500 0.079 0.000 1.041 104 K HN 0.282 nan 8.250 nan 0.000 0.455 105 V N 2.545 122.485 119.914 0.044 0.000 2.583 105 V HA -0.052 4.068 4.120 -0.001 0.000 0.302 105 V C 1.405 177.510 176.094 0.019 0.000 1.033 105 V CA 1.628 63.939 62.300 0.018 0.000 1.194 105 V CB -0.300 31.528 31.823 0.007 0.000 0.879 105 V HN 1.193 nan 8.190 nan 0.000 0.482 106 G N 3.204 112.004 108.800 0.000 0.000 2.195 106 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.246 106 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.246 106 G C 0.178 175.084 174.900 0.010 0.000 0.984 106 G CA 0.267 45.365 45.100 -0.004 0.000 0.633 106 G HN 0.758 nan 8.290 nan 0.000 0.525 107 E N 1.779 122.008 120.200 0.048 0.000 2.384 107 E HA 0.365 4.714 4.350 -0.001 0.000 0.266 107 E C -2.128 174.489 176.600 0.027 0.000 1.012 107 E CA -1.609 54.852 56.400 0.102 0.000 0.901 107 E CB 0.782 30.630 29.700 0.248 0.000 0.967 107 E HN 0.177 nan 8.360 nan 0.000 0.435 108 P HA 0.025 nan 4.420 nan 0.000 0.271 108 P C -1.057 176.153 177.300 -0.151 0.000 1.216 108 P CA -0.058 62.975 63.100 -0.111 0.000 0.771 108 P CB 0.891 32.574 31.700 -0.028 0.000 0.864 109 T N 0.425 114.719 114.554 -0.434 0.000 2.887 109 T HA 0.640 4.990 4.350 -0.001 0.000 0.288 109 T C -1.138 173.220 174.700 -0.570 0.000 1.021 109 T CA -0.663 61.186 62.100 -0.418 0.000 1.000 109 T CB 0.796 69.296 68.868 -0.614 0.000 1.034 109 T HN 0.135 nan 8.240 nan 0.000 0.467 110 Y N 0.636 120.861 120.300 -0.125 0.000 2.376 110 Y HA 0.653 5.202 4.550 -0.001 0.000 0.340 110 Y C 0.421 176.286 175.900 -0.058 0.000 0.965 110 Y CA -0.806 57.152 58.100 -0.237 0.000 1.078 110 Y CB 2.448 40.507 38.460 -0.670 0.000 1.193 110 Y HN 0.873 nan 8.280 nan 0.000 0.452 111 S N 2.370 118.133 115.700 0.105 0.000 2.532 111 S HA 0.484 4.953 4.470 -0.001 0.000 0.299 111 S C -1.245 173.508 174.600 0.255 0.000 1.105 111 S CA -0.582 57.733 58.200 0.193 0.000 1.018 111 S CB 0.924 64.175 63.200 0.085 0.000 1.021 111 S HN 0.855 nan 8.310 nan 0.000 0.483 112 C N 6.837 126.334 119.300 0.328 0.000 2.265 112 C HA 0.553 5.012 4.460 -0.001 0.000 0.332 112 C C 1.732 176.895 174.990 0.288 0.000 1.248 112 C CA -0.685 58.533 59.018 0.333 0.000 1.727 112 C CB -0.448 27.427 27.740 0.225 0.000 2.348 112 C HN 1.060 nan 8.230 nan 0.000 0.519 113 R N 2.801 123.442 120.500 0.236 0.000 2.189 113 R HA -0.051 4.289 4.340 -0.001 0.000 0.223 113 R C 1.113 177.515 176.300 0.170 0.000 1.092 113 R CA 1.174 57.369 56.100 0.158 0.000 0.989 113 R CB -0.166 30.202 30.300 0.113 0.000 0.876 113 R HN 0.760 nan 8.270 nan 0.000 0.457 114 D N -0.005 120.542 120.400 0.245 0.000 2.137 114 D HA -0.047 4.592 4.640 -0.001 0.000 0.202 114 D C 1.556 178.018 176.300 0.269 0.000 0.970 114 D CA 0.981 55.125 54.000 0.240 0.000 0.837 114 D CB 0.045 41.015 40.800 0.283 0.000 0.981 114 D HN 0.194 nan 8.370 nan 0.000 0.475 115 C N 0.716 120.234 119.300 0.362 0.000 3.019 115 C HA 0.521 4.980 4.460 -0.001 0.000 0.295 115 C C 1.172 176.377 174.990 0.357 0.000 1.256 115 C CA -0.901 58.362 59.018 0.410 0.000 1.706 115 C CB -0.424 27.655 27.740 0.566 0.000 2.153 115 C HN 0.191 nan 8.230 nan 0.000 0.618 116 A N 1.128 124.084 122.820 0.226 0.000 2.488 116 A HA 0.393 4.712 4.320 -0.001 0.000 0.249 116 A C 1.213 178.723 177.584 -0.123 0.000 1.083 116 A CA 0.227 52.183 52.037 -0.134 0.000 0.768 116 A CB 0.337 19.243 19.000 -0.157 0.000 1.017 116 A HN 0.236 nan 8.150 nan 0.000 0.496 117 V N 2.003 121.777 119.914 -0.233 0.000 2.548 117 V HA -0.035 4.085 4.120 -0.001 0.000 0.249 117 V C 0.800 176.819 176.094 -0.124 0.000 1.055 117 V CA 2.266 64.482 62.300 -0.140 0.000 1.065 117 V CB -1.114 30.621 31.823 -0.147 0.000 0.681 117 V HN 1.096 nan 8.190 nan 0.000 0.462 118 D N -2.188 118.109 120.400 -0.172 0.000 2.583 118 D HA 0.297 4.937 4.640 -0.001 0.000 0.248 118 D C -2.390 173.834 176.300 -0.128 0.000 1.209 118 D CA -1.503 52.425 54.000 -0.121 0.000 0.848 118 D CB 1.458 42.197 40.800 -0.101 0.000 1.431 118 D HN -0.138 nan 8.370 nan 0.000 0.436 119 P HA -0.092 nan 4.420 nan 0.000 0.230 119 P C 1.062 178.310 177.300 -0.086 0.000 1.158 119 P CA 1.080 64.136 63.100 -0.074 0.000 0.769 119 P CB -0.187 31.481 31.700 -0.054 0.000 0.807 120 T N -3.875 110.620 114.554 -0.099 0.000 3.113 120 T HA 0.018 4.367 4.350 -0.001 0.000 0.256 120 T C 0.828 175.465 174.700 -0.105 0.000 1.131 120 T CA -0.136 61.910 62.100 -0.090 0.000 1.074 120 T CB -1.292 67.534 68.868 -0.070 0.000 0.944 120 T HN -0.023 nan 8.240 nan 0.000 0.516 121 C N 2.572 121.758 119.300 -0.190 0.000 2.657 121 C HA 0.655 5.114 4.460 -0.001 0.000 0.404 121 C C 0.490 175.436 174.990 -0.073 0.000 1.369 121 C CA -0.958 57.869 59.018 -0.319 0.000 1.665 121 C CB -1.171 26.080 27.740 -0.816 0.000 2.453 121 C HN 0.507 nan 8.230 nan 0.000 0.599 122 V N 6.699 126.704 119.914 0.152 0.000 2.888 122 V HA 0.691 4.811 4.120 -0.001 0.000 0.309 122 V C -1.017 175.371 176.094 0.490 0.000 1.114 122 V CA -0.534 61.933 62.300 0.278 0.000 0.940 122 V CB 1.919 33.778 31.823 0.060 0.000 1.021 122 V HN 0.793 nan 8.190 nan 0.000 0.426 123 L N 5.946 127.445 121.223 0.460 0.000 2.342 123 L HA 0.650 4.989 4.340 -0.001 0.000 0.271 123 L C 0.350 177.557 176.870 0.561 0.000 1.008 123 L CA -0.710 54.399 54.840 0.449 0.000 0.818 123 L CB 1.820 44.053 42.059 0.289 0.000 1.296 123 L HN 0.986 nan 8.230 nan 0.000 0.427 124 C N 0.822 120.425 119.300 0.506 0.000 2.553 124 C HA 0.215 4.674 4.460 -0.001 0.000 0.345 124 C C 1.818 177.036 174.990 0.379 0.000 1.369 124 C CA -0.569 58.745 59.018 0.493 0.000 2.447 124 C CB 0.636 28.493 27.740 0.195 0.000 2.358 124 C HN 1.055 nan 8.230 nan 0.000 0.676 125 M N 0.445 120.259 119.600 0.355 0.000 2.065 125 M HA -0.112 4.367 4.480 -0.001 0.000 0.259 125 M C 2.081 178.417 176.300 0.058 0.000 1.069 125 M CA 2.155 57.565 55.300 0.184 0.000 1.110 125 M CB -0.357 32.395 32.600 0.253 0.000 1.328 125 M HN 0.928 nan 8.290 nan 0.000 0.405 126 E N -0.560 119.689 120.200 0.082 0.000 2.274 126 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 126 E C 1.867 178.478 176.600 0.018 0.000 0.996 126 E CA 1.076 57.494 56.400 0.030 0.000 0.840 126 E CB -0.279 29.441 29.700 0.033 0.000 0.772 126 E HN 0.560 nan 8.360 nan 0.000 0.491 127 C N -0.281 119.066 119.300 0.079 0.000 2.500 127 C HA 0.016 4.476 4.460 -0.001 0.000 0.279 127 C C 2.318 177.313 174.990 0.009 0.000 1.288 127 C CA -0.002 59.064 59.018 0.081 0.000 1.710 127 C CB -0.940 26.891 27.740 0.151 0.000 2.052 127 C HN 0.459 nan 8.230 nan 0.000 0.488 128 F N 1.946 121.806 119.950 -0.151 0.000 2.120 128 F HA -0.140 4.386 4.527 -0.001 0.000 0.300 128 F C 1.913 177.530 175.800 -0.305 0.000 1.095 128 F CA 1.645 59.478 58.000 -0.278 0.000 1.249 128 F CB -0.479 38.201 39.000 -0.533 0.000 0.995 128 F HN 0.120 nan 8.300 nan 0.000 0.480 129 L N -0.530 120.427 121.223 -0.444 0.000 2.395 129 L HA 0.078 4.417 4.340 -0.001 0.000 0.218 129 L C 2.157 178.819 176.870 -0.347 0.000 1.130 129 L CA 0.778 55.320 54.840 -0.495 0.000 0.826 129 L CB -0.839 41.055 42.059 -0.275 0.000 0.941 129 L HN 0.307 nan 8.230 nan 0.000 0.451 130 G N -0.767 107.882 108.800 -0.252 0.000 3.523 130 G HA2 0.168 4.127 3.960 -0.001 0.000 0.270 130 G HA3 0.168 4.127 3.960 -0.001 0.000 0.270 130 G C 0.324 175.103 174.900 -0.201 0.000 1.134 130 G CA 0.278 45.264 45.100 -0.191 0.000 0.825 130 G HN 0.324 nan 8.290 nan 0.000 0.534 131 S N -0.741 114.782 115.700 -0.294 0.000 2.709 131 S HA 0.481 4.950 4.470 -0.001 0.000 0.302 131 S C 1.277 175.618 174.600 -0.432 0.000 1.127 131 S CA -0.558 57.450 58.200 -0.319 0.000 0.905 131 S CB 1.291 64.333 63.200 -0.264 0.000 1.151 131 S HN 0.329 nan 8.310 nan 0.000 0.510 132 I N -1.814 118.425 120.570 -0.551 0.000 2.830 132 I HA 0.016 4.186 4.170 -0.001 0.000 0.263 132 I C 1.689 177.373 176.117 -0.721 0.000 1.230 132 I CA 0.829 61.805 61.300 -0.541 0.000 1.480 132 I CB -0.719 36.998 38.000 -0.472 0.000 1.095 132 I HN 0.615 nan 8.210 nan 0.000 0.455 133 H N 2.616 121.322 119.070 -0.606 0.000 2.546 133 H HA 0.033 4.588 4.556 -0.001 0.000 0.277 133 H C 2.000 177.161 175.328 -0.278 0.000 1.004 133 H CA 1.146 56.826 56.048 -0.612 0.000 1.231 133 H CB -0.260 29.320 29.762 -0.303 0.000 1.382 133 H HN 0.610 nan 8.280 nan 0.000 0.580 134 R N 0.522 120.728 120.500 -0.491 0.000 2.189 134 R HA -0.037 4.303 4.340 -0.001 0.000 0.223 134 R C 1.195 177.471 176.300 -0.041 0.000 1.092 134 R CA 1.347 57.112 56.100 -0.558 0.000 0.989 134 R CB -0.600 29.206 30.300 -0.822 0.000 0.876 134 R HN 0.286 nan 8.270 nan 0.000 0.457 135 D N 1.107 121.544 120.400 0.061 0.000 2.358 135 D HA 0.098 4.738 4.640 -0.001 0.000 0.224 135 D C -0.134 176.385 176.300 0.365 0.000 1.123 135 D CA -0.210 53.907 54.000 0.194 0.000 0.833 135 D CB -0.314 40.561 40.800 0.125 0.000 0.946 135 D HN 0.463 nan 8.370 nan 0.000 0.505 136 H N -0.793 118.398 119.070 0.201 0.000 2.676 136 H HA 0.487 5.043 4.556 -0.001 0.000 0.352 136 H C -0.002 175.526 175.328 0.332 0.000 1.193 136 H CA -1.112 55.084 56.048 0.247 0.000 1.243 136 H CB 1.540 31.476 29.762 0.289 0.000 1.751 136 H HN 0.088 nan 8.280 nan 0.000 0.567 137 R N 1.836 122.540 120.500 0.340 0.000 2.404 137 R HA 0.061 4.400 4.340 -0.001 0.000 0.315 137 R C -0.902 175.611 176.300 0.354 0.000 1.032 137 R CA 0.235 56.486 56.100 0.252 0.000 0.992 137 R CB -0.325 30.059 30.300 0.141 0.000 0.959 137 R HN 0.425 nan 8.270 nan 0.000 0.428 138 Y N -0.370 120.050 120.300 0.201 0.000 2.665 138 Y HA 0.692 5.242 4.550 -0.001 0.000 0.336 138 Y C -0.823 175.124 175.900 0.078 0.000 1.085 138 Y CA -1.672 56.532 58.100 0.173 0.000 1.096 138 Y CB 1.697 40.315 38.460 0.263 0.000 1.301 138 Y HN 0.364 nan 8.280 nan 0.000 0.493 139 R N 2.701 123.277 120.500 0.126 0.000 2.548 139 R HA 0.436 4.776 4.340 -0.001 0.000 0.280 139 R C -1.734 174.541 176.300 -0.041 0.000 1.061 139 R CA -0.933 55.135 56.100 -0.053 0.000 0.915 139 R CB 1.973 32.235 30.300 -0.064 0.000 1.210 139 R HN 0.943 nan 8.270 nan 0.000 0.442 140 M N 4.058 123.576 119.600 -0.138 0.000 2.180 140 M HA 0.308 4.787 4.480 -0.001 0.000 0.350 140 M C -1.109 175.016 176.300 -0.291 0.000 1.125 140 M CA 0.076 55.150 55.300 -0.377 0.000 1.031 140 M CB 1.216 33.592 32.600 -0.373 0.000 1.623 140 M HN 0.830 nan 8.290 nan 0.000 0.451 141 T N 1.085 115.440 114.554 -0.332 0.000 2.906 141 T HA 0.530 4.879 4.350 -0.001 0.000 0.295 141 T C -0.308 174.235 174.700 -0.261 0.000 1.061 141 T CA -0.637 61.319 62.100 -0.240 0.000 1.000 141 T CB 1.507 70.261 68.868 -0.190 0.000 1.103 141 T HN 0.577 nan 8.240 nan 0.000 0.486 142 T N 2.523 116.964 114.554 -0.189 0.000 2.832 142 T HA 0.418 4.768 4.350 -0.001 0.000 0.296 142 T C 0.465 175.057 174.700 -0.181 0.000 0.968 142 T CA -0.084 61.918 62.100 -0.164 0.000 1.107 142 T CB 0.911 69.717 68.868 -0.103 0.000 0.916 142 T HN 0.813 nan 8.240 nan 0.000 0.517 143 S N 1.997 117.576 115.700 -0.202 0.000 2.564 143 S HA 0.341 4.811 4.470 -0.001 0.000 0.278 143 S C 1.532 176.064 174.600 -0.113 0.000 1.333 143 S CA -0.460 57.611 58.200 -0.216 0.000 1.048 143 S CB 0.518 63.563 63.200 -0.258 0.000 0.900 143 S HN 0.869 nan 8.310 nan 0.000 0.505 144 G N 2.202 110.939 108.800 -0.105 0.000 2.920 144 G HA2 0.461 4.420 3.960 -0.001 0.000 0.208 144 G HA3 0.461 4.420 3.960 -0.001 0.000 0.208 144 G C 0.779 175.654 174.900 -0.042 0.000 1.159 144 G CA 0.179 45.239 45.100 -0.066 0.000 0.784 144 G HN 1.493 nan 8.290 nan 0.000 0.535 145 G N -1.776 107.007 108.800 -0.029 0.000 2.712 145 G HA2 0.495 4.455 3.960 -0.001 0.000 0.686 145 G HA3 0.495 4.455 3.960 -0.001 0.000 0.686 145 G C 0.445 175.337 174.900 -0.015 0.000 1.181 145 G CA -0.052 45.052 45.100 0.007 0.000 0.762 145 G HN 2.120 nan 8.290 nan 0.000 0.641 146 G N -0.437 108.359 108.800 -0.008 0.000 2.725 146 G HA2 0.475 4.435 3.960 -0.001 0.000 0.220 146 G HA3 0.475 4.435 3.960 -0.001 0.000 0.220 146 G C 1.397 176.215 174.900 -0.137 0.000 1.357 146 G CA 1.194 46.230 45.100 -0.107 0.000 0.866 146 G HN 3.244 nan 8.290 nan 0.000 0.548 147 G N -2.320 106.237 108.800 -0.405 0.000 2.796 147 G HA2 0.374 4.334 3.960 -0.001 0.000 0.226 147 G HA3 0.374 4.334 3.960 -0.001 0.000 0.226 147 G C -0.309 174.179 174.900 -0.687 0.000 1.381 147 G CA 0.487 45.292 45.100 -0.491 0.000 0.867 147 G HN 1.940 nan 8.290 nan 0.000 0.552 148 F N -1.391 118.700 119.950 0.235 0.000 2.613 148 F HA 0.595 5.121 4.527 -0.001 0.000 0.314 148 F C 0.835 176.757 175.800 0.204 0.000 1.075 148 F CA -0.726 57.332 58.000 0.097 0.000 0.945 148 F CB 1.411 40.426 39.000 0.025 0.000 1.310 148 F HN 0.736 nan 8.300 nan 0.000 0.467 149 C N 2.099 121.479 119.300 0.134 0.000 2.629 149 C HA 0.160 4.620 4.460 -0.001 0.000 0.410 149 C C 1.060 176.189 174.990 0.231 0.000 1.339 149 C CA -0.194 58.945 59.018 0.202 0.000 1.810 149 C CB -0.766 26.976 27.740 0.002 0.000 2.549 149 C HN 0.778 nan 8.230 nan 0.000 0.589 150 D N 3.282 123.885 120.400 0.338 0.000 2.319 150 D HA 0.042 4.681 4.640 -0.001 0.000 0.230 150 D C 0.705 177.239 176.300 0.391 0.000 1.094 150 D CA 0.247 54.454 54.000 0.345 0.000 0.856 150 D CB -0.024 40.988 40.800 0.355 0.000 0.915 150 D HN 0.701 nan 8.370 nan 0.000 0.517 151 C N 0.305 119.710 119.300 0.174 0.000 2.651 151 C HA 0.388 4.848 4.460 -0.001 0.000 0.410 151 C C 1.855 176.755 174.990 -0.151 0.000 1.372 151 C CA 1.132 60.141 59.018 -0.016 0.000 1.707 151 C CB -1.241 26.480 27.740 -0.033 0.000 2.501 151 C HN 0.702 nan 8.230 nan 0.000 0.598 152 G N 4.805 113.406 108.800 -0.332 0.000 2.254 152 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.225 152 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.225 152 G C -0.127 174.569 174.900 -0.340 0.000 1.003 152 G CA 0.308 45.072 45.100 -0.561 0.000 0.622 152 G HN 0.776 nan 8.290 nan 0.000 0.507 153 D N 0.933 121.278 120.400 -0.092 0.000 2.348 153 D HA 0.520 5.160 4.640 -0.001 0.000 0.259 153 D C 1.505 177.827 176.300 0.037 0.000 1.296 153 D CA 0.933 54.925 54.000 -0.014 0.000 0.931 153 D CB 0.822 41.632 40.800 0.017 0.000 1.067 153 D HN 0.053 nan 8.370 nan 0.000 0.503 154 T N 2.253 116.802 114.554 -0.008 0.000 2.995 154 T HA -0.102 4.248 4.350 -0.001 0.000 0.269 154 T C 1.280 176.017 174.700 0.062 0.000 1.091 154 T CA 0.924 63.050 62.100 0.043 0.000 1.128 154 T CB 0.071 68.975 68.868 0.061 0.000 0.891 154 T HN 0.286 nan 8.240 nan 0.000 0.492 155 E N 0.360 120.566 120.200 0.010 0.000 2.489 155 E HA 0.281 4.631 4.350 -0.001 0.000 0.193 155 E C 1.740 178.283 176.600 -0.095 0.000 1.057 155 E CA 0.238 56.626 56.400 -0.020 0.000 0.866 155 E CB 0.114 29.800 29.700 -0.024 0.000 0.916 155 E HN 0.555 nan 8.360 nan 0.000 0.500 156 A N -0.448 122.265 122.820 -0.179 0.000 2.195 156 A HA 0.116 4.436 4.320 -0.001 0.000 0.210 156 A C 0.064 177.183 177.584 -0.775 0.000 1.165 156 A CA -0.034 51.698 52.037 -0.508 0.000 0.806 156 A CB 0.028 18.643 19.000 -0.642 0.000 0.847 156 A HN 0.091 nan 8.150 nan 0.000 0.482 157 W N -0.685 120.612 121.300 -0.005 0.000 2.883 157 W HA 0.501 5.161 4.660 -0.000 0.000 0.335 157 W C 0.709 177.259 176.519 0.051 0.000 1.083 157 W CA -0.842 56.516 57.345 0.021 0.000 1.233 157 W CB 1.505 30.984 29.460 0.032 0.000 1.412 157 W HN -0.125 nan 8.180 nan 0.000 0.490 158 K N 0.857 121.437 120.400 0.300 0.000 2.103 158 K HA 0.020 4.340 4.320 -0.001 0.000 0.204 158 K C 0.065 176.803 176.600 0.230 0.000 1.052 158 K CA 1.046 57.460 56.287 0.212 0.000 0.945 158 K CB 0.389 32.996 32.500 0.177 0.000 0.722 158 K HN 0.500 nan 8.250 nan 0.000 0.443 159 E N -1.083 119.301 120.200 0.307 0.000 2.393 159 E HA 0.287 4.636 4.350 -0.001 0.000 0.273 159 E C -0.807 175.941 176.600 0.246 0.000 0.918 159 E CA -0.629 55.917 56.400 0.243 0.000 0.773 159 E CB 2.083 31.922 29.700 0.231 0.000 1.275 159 E HN 0.205 nan 8.360 nan 0.000 0.451 160 G N 3.276 112.130 108.800 0.090 0.000 2.386 160 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.295 160 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.295 160 G C -1.440 173.455 174.900 -0.008 0.000 0.979 160 G CA 0.016 45.089 45.100 -0.045 0.000 1.193 160 G HN 0.391 nan 8.290 nan 0.000 0.508 161 P HA -0.064 nan 4.420 nan 0.000 0.228 161 P C 0.122 177.213 177.300 -0.348 0.000 1.151 161 P CA 1.131 64.159 63.100 -0.119 0.000 0.770 161 P CB 0.224 31.898 31.700 -0.043 0.000 0.786 162 Y N -0.388 119.885 120.300 -0.044 0.000 2.524 162 Y HA 0.359 4.909 4.550 -0.000 0.000 0.344 162 Y C 1.312 177.175 175.900 -0.063 0.000 1.012 162 Y CA -1.079 57.008 58.100 -0.021 0.000 1.068 162 Y CB 1.071 39.540 38.460 0.015 0.000 1.249 162 Y HN 0.007 nan 8.280 nan 0.000 0.468 163 C N -0.303 119.097 119.300 0.166 0.000 2.354 163 C HA 0.410 4.870 4.460 -0.001 0.000 0.381 163 C C 1.403 176.412 174.990 0.032 0.000 1.240 163 C CA -0.671 58.374 59.018 0.045 0.000 2.089 163 C CB 1.002 28.771 27.740 0.048 0.000 2.234 163 C HN 1.011 nan 8.230 nan 0.000 0.544 164 Q N 1.198 120.971 119.800 -0.046 0.000 2.181 164 Q HA -0.176 4.163 4.340 -0.001 0.000 0.205 164 Q C 1.857 177.805 176.000 -0.086 0.000 0.980 164 Q CA 2.167 57.930 55.803 -0.067 0.000 0.862 164 Q CB -0.471 28.215 28.738 -0.086 0.000 0.905 164 Q HN 0.884 nan 8.270 nan 0.000 0.429 165 K N -0.187 120.133 120.400 -0.134 0.000 2.025 165 K HA -0.143 4.177 4.320 -0.001 0.000 0.207 165 K C 1.335 177.781 176.600 -0.258 0.000 1.049 165 K CA 1.558 57.691 56.287 -0.256 0.000 0.933 165 K CB -0.066 32.179 32.500 -0.426 0.000 0.714 165 K HN 0.506 nan 8.250 nan 0.000 0.438 166 H N -0.143 118.953 119.070 0.042 0.000 2.595 166 H HA 0.074 4.629 4.556 -0.001 0.000 0.265 166 H C 0.317 175.677 175.328 0.053 0.000 0.953 166 H CA 0.130 56.236 56.048 0.097 0.000 1.197 166 H CB 0.310 30.182 29.762 0.184 0.000 1.438 166 H HN 0.402 nan 8.280 nan 0.000 0.531 167 E N 0.000 120.228 120.200 0.047 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 167 E CA 0.000 56.245 56.400 -0.259 0.000 0.976 167 E CB 0.000 29.602 29.700 -0.163 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440