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_F 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 -0.000 0.000 0.000 96 G C 0.000 174.944 174.900 0.074 0.000 0.000 96 G CA 0.000 44.970 45.100 -0.216 0.000 0.000 97 S N 0.928 116.708 115.700 0.134 0.000 2.681 97 S HA 0.858 5.328 4.470 -0.000 0.000 0.299 97 S C 0.073 174.814 174.600 0.236 0.000 1.113 97 S CA -0.901 57.408 58.200 0.182 0.000 1.013 97 S CB 1.628 64.902 63.200 0.123 0.000 1.076 97 S HN 1.484 nan 8.310 nan 0.000 0.534 98 L N -0.757 120.511 121.223 0.076 0.000 2.375 98 L HA 0.670 5.010 4.340 -0.000 0.000 0.268 98 L C 1.396 178.074 176.870 -0.320 0.000 1.058 98 L CA -0.824 53.963 54.840 -0.088 0.000 0.803 98 L CB -0.113 41.901 42.059 -0.076 0.000 1.212 98 L HN 0.857 nan 8.230 nan 0.000 0.451 99 C N 1.046 120.019 119.300 -0.545 0.000 2.548 99 C HA 0.288 4.747 4.460 -0.000 0.000 0.284 99 C C 2.188 177.057 174.990 -0.201 0.000 1.252 99 C CA 1.469 60.148 59.018 -0.566 0.000 1.725 99 C CB -1.183 26.312 27.740 -0.408 0.000 2.098 99 C HN 1.342 nan 8.230 nan 0.000 0.471 100 G N 0.289 108.997 108.800 -0.153 0.000 2.179 100 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 100 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 100 G C 0.463 175.345 174.900 -0.029 0.000 0.977 100 G CA 0.488 45.507 45.100 -0.136 0.000 0.641 100 G HN 0.846 nan 8.290 nan 0.000 0.533 101 R N 0.553 121.013 120.500 -0.066 0.000 2.537 101 R HA 0.272 4.612 4.340 -0.000 0.000 0.281 101 R C 0.453 176.646 176.300 -0.179 0.000 0.988 101 R CA 0.368 56.413 56.100 -0.091 0.000 1.077 101 R CB 0.245 30.480 30.300 -0.108 0.000 0.932 101 R HN 0.166 nan 8.270 nan 0.000 0.409 102 V N 6.503 126.370 119.914 -0.079 0.000 2.488 102 V HA 0.139 4.259 4.120 -0.000 0.000 0.277 102 V C 0.144 176.138 176.094 -0.167 0.000 1.046 102 V CA -0.307 61.920 62.300 -0.121 0.000 0.986 102 V CB 0.426 32.248 31.823 -0.001 0.000 0.989 102 V HN 0.459 nan 8.190 nan 0.000 0.475 103 F N 3.603 123.548 119.950 -0.008 0.000 2.484 103 F HA 0.355 4.882 4.527 -0.001 0.000 0.360 103 F C 0.811 176.602 175.800 -0.015 0.000 1.101 103 F CA -0.256 57.741 58.000 -0.005 0.000 1.251 103 F CB 0.395 39.381 39.000 -0.024 0.000 1.132 103 F HN 0.386 nan 8.300 nan 0.000 0.570 104 K N 1.708 122.238 120.400 0.216 0.000 2.110 104 K HA 0.433 4.753 4.320 -0.000 0.000 0.263 104 K C -0.809 175.840 176.600 0.082 0.000 0.975 104 K CA -0.924 55.430 56.287 0.112 0.000 0.895 104 K CB 1.449 34.000 32.500 0.086 0.000 1.060 104 K HN 0.282 nan 8.250 nan 0.000 0.448 105 V N 2.803 122.743 119.914 0.044 0.000 2.583 105 V HA -0.068 4.052 4.120 -0.000 0.000 0.302 105 V C 1.396 177.495 176.094 0.010 0.000 1.033 105 V CA 1.947 64.257 62.300 0.016 0.000 1.194 105 V CB -0.168 31.660 31.823 0.008 0.000 0.879 105 V HN 1.169 nan 8.190 nan 0.000 0.482 106 G N 3.392 112.184 108.800 -0.013 0.000 2.195 106 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 106 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 106 G C 0.112 175.000 174.900 -0.020 0.000 0.984 106 G CA 0.144 45.231 45.100 -0.021 0.000 0.633 106 G HN 0.669 nan 8.290 nan 0.000 0.525 107 E N 1.733 121.934 120.200 0.002 0.000 2.384 107 E HA 0.273 4.623 4.350 -0.000 0.000 0.266 107 E C -2.267 174.291 176.600 -0.069 0.000 1.012 107 E CA -1.308 55.109 56.400 0.028 0.000 0.901 107 E CB 0.757 30.545 29.700 0.146 0.000 0.967 107 E HN 0.189 nan 8.360 nan 0.000 0.435 108 P HA 0.015 nan 4.420 nan 0.000 0.276 108 P C -0.725 176.416 177.300 -0.264 0.000 1.230 108 P CA -0.056 62.933 63.100 -0.185 0.000 0.776 108 P CB 0.765 32.415 31.700 -0.083 0.000 0.888 109 T N 0.365 114.614 114.554 -0.507 0.000 2.908 109 T HA 0.646 4.996 4.350 -0.000 0.000 0.290 109 T C -1.157 173.173 174.700 -0.616 0.000 1.034 109 T CA -0.659 61.149 62.100 -0.486 0.000 1.010 109 T CB 0.820 69.282 68.868 -0.677 0.000 1.068 109 T HN 0.137 nan 8.240 nan 0.000 0.481 110 Y N 0.266 120.483 120.300 -0.139 0.000 2.376 110 Y HA 0.678 5.228 4.550 -0.000 0.000 0.340 110 Y C 0.397 176.324 175.900 0.045 0.000 0.965 110 Y CA -0.788 57.199 58.100 -0.188 0.000 1.078 110 Y CB 2.617 40.720 38.460 -0.596 0.000 1.193 110 Y HN 0.810 nan 8.280 nan 0.000 0.452 111 S N 2.057 117.889 115.700 0.220 0.000 2.532 111 S HA 0.451 4.921 4.470 -0.000 0.000 0.299 111 S C -1.330 173.496 174.600 0.377 0.000 1.105 111 S CA -0.573 57.806 58.200 0.298 0.000 1.018 111 S CB 0.741 64.031 63.200 0.149 0.000 1.021 111 S HN 0.835 nan 8.310 nan 0.000 0.483 112 C N 6.590 126.159 119.300 0.449 0.000 2.265 112 C HA 0.502 4.962 4.460 -0.000 0.000 0.332 112 C C 1.629 176.808 174.990 0.315 0.000 1.248 112 C CA -0.592 58.679 59.018 0.423 0.000 1.727 112 C CB -0.766 27.189 27.740 0.359 0.000 2.348 112 C HN 1.091 nan 8.230 nan 0.000 0.519 113 R N 2.480 123.125 120.500 0.242 0.000 2.189 113 R HA -0.049 4.291 4.340 -0.000 0.000 0.218 113 R C 0.934 177.310 176.300 0.127 0.000 1.074 113 R CA 1.150 57.338 56.100 0.146 0.000 0.991 113 R CB 0.087 30.450 30.300 0.105 0.000 0.883 113 R HN 0.745 nan 8.270 nan 0.000 0.457 114 D N 0.271 120.765 120.400 0.156 0.000 2.162 114 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 114 D C 1.542 177.913 176.300 0.119 0.000 0.967 114 D CA 1.008 55.064 54.000 0.093 0.000 0.840 114 D CB 0.072 40.874 40.800 0.005 0.000 0.972 114 D HN 0.253 nan 8.370 nan 0.000 0.482 115 C N 0.755 120.191 119.300 0.226 0.000 3.065 115 C HA 0.534 4.994 4.460 -0.000 0.000 0.285 115 C C 1.178 176.349 174.990 0.303 0.000 1.257 115 C CA -0.975 58.228 59.018 0.308 0.000 1.691 115 C CB -0.478 27.549 27.740 0.478 0.000 2.089 115 C HN 0.184 nan 8.230 nan 0.000 0.630 116 A N 1.149 124.076 122.820 0.179 0.000 2.488 116 A HA 0.390 4.710 4.320 -0.000 0.000 0.249 116 A C 1.233 178.727 177.584 -0.150 0.000 1.083 116 A CA 0.240 52.173 52.037 -0.173 0.000 0.768 116 A CB 0.323 19.227 19.000 -0.161 0.000 1.017 116 A HN 0.226 nan 8.150 nan 0.000 0.496 117 V N 1.931 121.691 119.914 -0.256 0.000 2.453 117 V HA -0.033 4.087 4.120 -0.000 0.000 0.247 117 V C 0.747 176.761 176.094 -0.134 0.000 1.048 117 V CA 2.283 64.488 62.300 -0.158 0.000 1.049 117 V CB -0.982 30.738 31.823 -0.171 0.000 0.672 117 V HN 1.078 nan 8.190 nan 0.000 0.457 118 D N -2.842 117.453 120.400 -0.175 0.000 2.570 118 D HA 0.309 4.949 4.640 -0.000 0.000 0.244 118 D C -2.547 173.681 176.300 -0.120 0.000 1.178 118 D CA -2.039 51.889 54.000 -0.120 0.000 0.881 118 D CB 0.964 41.704 40.800 -0.100 0.000 1.453 118 D HN -0.153 nan 8.370 nan 0.000 0.447 119 P HA -0.033 nan 4.420 nan 0.000 0.225 119 P C 1.085 178.346 177.300 -0.065 0.000 1.148 119 P CA 1.437 64.501 63.100 -0.060 0.000 0.779 119 P CB -0.099 31.575 31.700 -0.043 0.000 0.780 120 T N -4.743 109.765 114.554 -0.076 0.000 3.088 120 T HA -0.010 4.340 4.350 -0.000 0.000 0.259 120 T C 0.756 175.417 174.700 -0.065 0.000 1.122 120 T CA -0.045 62.020 62.100 -0.059 0.000 1.095 120 T CB -1.398 67.444 68.868 -0.044 0.000 0.930 120 T HN -0.019 nan 8.240 nan 0.000 0.508 121 C N 2.362 121.569 119.300 -0.155 0.000 2.657 121 C HA 0.648 5.108 4.460 -0.000 0.000 0.404 121 C C 0.446 175.422 174.990 -0.023 0.000 1.369 121 C CA -0.898 57.954 59.018 -0.276 0.000 1.665 121 C CB -1.258 26.015 27.740 -0.779 0.000 2.453 121 C HN 0.447 nan 8.230 nan 0.000 0.599 122 V N 5.923 125.966 119.914 0.216 0.000 2.888 122 V HA 0.612 4.732 4.120 -0.000 0.000 0.309 122 V C -0.782 175.641 176.094 0.548 0.000 1.114 122 V CA -0.473 62.037 62.300 0.350 0.000 0.940 122 V CB 2.085 33.999 31.823 0.152 0.000 1.021 122 V HN 0.771 nan 8.190 nan 0.000 0.426 123 L N 4.954 126.481 121.223 0.507 0.000 2.342 123 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 123 L C 0.201 177.391 176.870 0.533 0.000 1.008 123 L CA -0.685 54.444 54.840 0.482 0.000 0.818 123 L CB 1.883 44.151 42.059 0.348 0.000 1.296 123 L HN 0.919 nan 8.230 nan 0.000 0.427 124 C N 0.492 120.106 119.300 0.523 0.000 2.639 124 C HA 0.218 4.678 4.460 -0.000 0.000 0.360 124 C C 1.774 176.990 174.990 0.377 0.000 1.351 124 C CA -0.608 58.726 59.018 0.526 0.000 2.408 124 C CB 0.579 28.543 27.740 0.373 0.000 2.517 124 C HN 1.058 nan 8.230 nan 0.000 0.696 125 M N 0.348 120.150 119.600 0.337 0.000 2.067 125 M HA -0.118 4.362 4.480 -0.000 0.000 0.260 125 M C 2.502 178.852 176.300 0.084 0.000 1.069 125 M CA 2.044 57.445 55.300 0.168 0.000 1.117 125 M CB -0.651 32.083 32.600 0.223 0.000 1.334 125 M HN 0.988 nan 8.290 nan 0.000 0.407 126 E N -0.329 119.939 120.200 0.112 0.000 2.065 126 E HA -0.272 4.078 4.350 -0.000 0.000 0.201 126 E C 1.936 178.570 176.600 0.057 0.000 1.016 126 E CA 2.190 58.633 56.400 0.072 0.000 0.818 126 E CB -0.141 29.612 29.700 0.088 0.000 0.749 126 E HN 0.650 nan 8.360 nan 0.000 0.453 127 C N 0.005 119.373 119.300 0.113 0.000 2.446 127 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 127 C C 2.463 177.472 174.990 0.032 0.000 1.275 127 C CA 0.524 59.604 59.018 0.103 0.000 1.727 127 C CB -1.272 26.566 27.740 0.163 0.000 2.010 127 C HN 0.534 nan 8.230 nan 0.000 0.486 128 F N 1.658 121.535 119.950 -0.123 0.000 2.120 128 F HA -0.156 4.371 4.527 -0.001 0.000 0.300 128 F C 1.951 177.576 175.800 -0.291 0.000 1.095 128 F CA 1.669 59.516 58.000 -0.255 0.000 1.249 128 F CB -0.384 38.306 39.000 -0.517 0.000 0.995 128 F HN 0.127 nan 8.300 nan 0.000 0.480 129 L N -0.509 120.541 121.223 -0.289 0.000 2.313 129 L HA 0.049 4.388 4.340 -0.000 0.000 0.214 129 L C 2.203 178.901 176.870 -0.286 0.000 1.119 129 L CA 0.861 55.495 54.840 -0.343 0.000 0.809 129 L CB -0.875 41.092 42.059 -0.153 0.000 0.933 129 L HN 0.298 nan 8.230 nan 0.000 0.449 130 G N -0.786 107.889 108.800 -0.208 0.000 3.523 130 G HA2 0.173 4.133 3.960 -0.000 0.000 0.270 130 G HA3 0.173 4.133 3.960 -0.000 0.000 0.270 130 G C 0.310 175.098 174.900 -0.187 0.000 1.134 130 G CA 0.313 45.313 45.100 -0.166 0.000 0.825 130 G HN 0.315 nan 8.290 nan 0.000 0.534 131 S N -0.742 114.785 115.700 -0.288 0.000 2.709 131 S HA 0.477 4.946 4.470 -0.000 0.000 0.302 131 S C 1.290 175.617 174.600 -0.456 0.000 1.127 131 S CA -0.592 57.419 58.200 -0.315 0.000 0.905 131 S CB 1.324 64.378 63.200 -0.244 0.000 1.151 131 S HN 0.350 nan 8.310 nan 0.000 0.510 132 I N -1.628 118.609 120.570 -0.555 0.000 3.001 132 I HA 0.042 4.212 4.170 -0.000 0.000 0.268 132 I C 1.595 177.159 176.117 -0.921 0.000 1.267 132 I CA 0.728 61.658 61.300 -0.616 0.000 1.472 132 I CB -0.692 37.029 38.000 -0.464 0.000 1.089 132 I HN 0.615 nan 8.210 nan 0.000 0.468 133 H N 1.755 120.487 119.070 -0.562 0.000 2.555 133 H HA 0.113 4.669 4.556 -0.000 0.000 0.269 133 H C 1.931 176.931 175.328 -0.547 0.000 0.988 133 H CA 0.571 56.335 56.048 -0.473 0.000 1.178 133 H CB -0.158 29.541 29.762 -0.105 0.000 1.373 133 H HN 0.451 nan 8.280 nan 0.000 0.588 134 R N 0.690 120.735 120.500 -0.757 0.000 2.096 134 R HA -0.103 4.236 4.340 -0.000 0.000 0.235 134 R C 2.231 178.394 176.300 -0.229 0.000 1.127 134 R CA 1.600 57.270 56.100 -0.717 0.000 0.968 134 R CB -0.383 29.515 30.300 -0.670 0.000 0.861 134 R HN 0.549 nan 8.270 nan 0.000 0.440 135 D N 0.105 120.327 120.400 -0.297 0.000 2.355 135 D HA 0.005 4.645 4.640 -0.000 0.000 0.218 135 D C 0.303 176.665 176.300 0.103 0.000 1.004 135 D CA 0.319 54.258 54.000 -0.103 0.000 0.880 135 D CB -0.350 40.362 40.800 -0.147 0.000 0.911 135 D HN 0.464 nan 8.370 nan 0.000 0.528 136 H N -1.255 117.915 119.070 0.167 0.000 2.500 136 H HA 0.497 5.053 4.556 -0.000 0.000 0.351 136 H C 0.108 175.627 175.328 0.317 0.000 1.281 136 H CA -1.076 55.105 56.048 0.223 0.000 1.368 136 H CB 1.046 30.958 29.762 0.250 0.000 1.616 136 H HN -0.002 nan 8.280 nan 0.000 0.591 137 R N 2.148 122.873 120.500 0.376 0.000 2.357 137 R HA 0.055 4.394 4.340 -0.000 0.000 0.330 137 R C -1.041 175.449 176.300 0.316 0.000 1.102 137 R CA -0.032 56.217 56.100 0.248 0.000 0.974 137 R CB -0.404 29.980 30.300 0.141 0.000 1.002 137 R HN 0.471 nan 8.270 nan 0.000 0.463 138 Y N -0.133 120.306 120.300 0.232 0.000 2.659 138 Y HA 0.685 5.234 4.550 -0.001 0.000 0.333 138 Y C -0.603 175.374 175.900 0.128 0.000 1.064 138 Y CA -1.619 56.624 58.100 0.240 0.000 1.141 138 Y CB 1.468 40.172 38.460 0.407 0.000 1.316 138 Y HN 0.264 nan 8.280 nan 0.000 0.509 139 R N 2.787 123.414 120.500 0.213 0.000 2.564 139 R HA 0.419 4.759 4.340 -0.000 0.000 0.284 139 R C -1.694 174.613 176.300 0.012 0.000 1.031 139 R CA -0.947 55.158 56.100 0.008 0.000 0.904 139 R CB 1.914 32.197 30.300 -0.028 0.000 1.199 139 R HN 0.941 nan 8.270 nan 0.000 0.443 140 M N 4.097 123.630 119.600 -0.111 0.000 2.180 140 M HA 0.322 4.801 4.480 -0.000 0.000 0.350 140 M C -1.170 174.949 176.300 -0.303 0.000 1.125 140 M CA 0.058 55.116 55.300 -0.403 0.000 1.031 140 M CB 1.237 33.576 32.600 -0.434 0.000 1.623 140 M HN 0.831 nan 8.290 nan 0.000 0.451 141 T N 0.995 115.342 114.554 -0.344 0.000 2.906 141 T HA 0.572 4.922 4.350 -0.000 0.000 0.295 141 T C -0.321 174.213 174.700 -0.276 0.000 1.075 141 T CA -0.700 61.252 62.100 -0.247 0.000 1.005 141 T CB 1.395 70.152 68.868 -0.185 0.000 1.136 141 T HN 0.589 nan 8.240 nan 0.000 0.498 142 T N 2.441 116.874 114.554 -0.201 0.000 2.851 142 T HA 0.403 4.753 4.350 -0.000 0.000 0.298 142 T C 0.538 175.125 174.700 -0.188 0.000 0.977 142 T CA -0.215 61.779 62.100 -0.178 0.000 1.126 142 T CB 0.949 69.747 68.868 -0.116 0.000 0.916 142 T HN 0.782 nan 8.240 nan 0.000 0.529 143 S N 1.847 117.416 115.700 -0.218 0.000 2.564 143 S HA 0.347 4.817 4.470 -0.000 0.000 0.278 143 S C 1.541 176.077 174.600 -0.107 0.000 1.333 143 S CA -0.482 57.590 58.200 -0.215 0.000 1.048 143 S CB 0.443 63.480 63.200 -0.272 0.000 0.900 143 S HN 0.876 nan 8.310 nan 0.000 0.505 144 G N 2.111 110.858 108.800 -0.087 0.000 2.920 144 G HA2 0.466 4.426 3.960 -0.000 0.000 0.208 144 G HA3 0.466 4.426 3.960 -0.000 0.000 0.208 144 G C 0.761 175.645 174.900 -0.026 0.000 1.159 144 G CA 0.185 45.255 45.100 -0.051 0.000 0.784 144 G HN 1.477 nan 8.290 nan 0.000 0.535 145 G N -1.759 107.037 108.800 -0.007 0.000 2.712 145 G HA2 0.498 4.458 3.960 -0.000 0.000 0.686 145 G HA3 0.498 4.458 3.960 -0.000 0.000 0.686 145 G C 0.432 175.345 174.900 0.022 0.000 1.181 145 G CA -0.055 45.063 45.100 0.031 0.000 0.762 145 G HN 2.116 nan 8.290 nan 0.000 0.641 146 G N -0.452 108.364 108.800 0.026 0.000 2.760 146 G HA2 0.477 4.436 3.960 -0.000 0.000 0.246 146 G HA3 0.477 4.436 3.960 -0.000 0.000 0.246 146 G C 1.398 176.257 174.900 -0.068 0.000 1.359 146 G CA 1.190 46.246 45.100 -0.073 0.000 0.861 146 G HN 3.241 nan 8.290 nan 0.000 0.541 147 G N -2.315 106.289 108.800 -0.327 0.000 2.796 147 G HA2 0.365 4.325 3.960 -0.000 0.000 0.226 147 G HA3 0.365 4.325 3.960 -0.000 0.000 0.226 147 G C -0.331 174.176 174.900 -0.654 0.000 1.381 147 G CA 0.476 45.338 45.100 -0.396 0.000 0.867 147 G HN 1.912 nan 8.290 nan 0.000 0.552 148 F N -1.312 118.669 119.950 0.051 0.000 2.603 148 F HA 0.596 5.122 4.527 -0.001 0.000 0.317 148 F C 0.879 176.582 175.800 -0.162 0.000 1.066 148 F CA -0.704 57.178 58.000 -0.198 0.000 0.941 148 F CB 1.434 40.374 39.000 -0.100 0.000 1.291 148 F HN 0.740 nan 8.300 nan 0.000 0.472 149 C N 2.234 121.433 119.300 -0.168 0.000 2.629 149 C HA 0.158 4.618 4.460 -0.000 0.000 0.410 149 C C 0.949 176.052 174.990 0.188 0.000 1.339 149 C CA -0.244 58.823 59.018 0.081 0.000 1.810 149 C CB -0.857 26.874 27.740 -0.014 0.000 2.549 149 C HN 0.751 nan 8.230 nan 0.000 0.589 150 D N 3.524 124.121 120.400 0.328 0.000 2.336 150 D HA 0.049 4.689 4.640 -0.000 0.000 0.228 150 D C 0.697 177.239 176.300 0.404 0.000 1.120 150 D CA 0.195 54.402 54.000 0.345 0.000 0.839 150 D CB -0.114 40.898 40.800 0.353 0.000 0.932 150 D HN 0.677 nan 8.370 nan 0.000 0.509 151 C N 0.466 119.887 119.300 0.202 0.000 2.651 151 C HA 0.389 4.849 4.460 -0.000 0.000 0.410 151 C C 1.855 176.808 174.990 -0.062 0.000 1.372 151 C CA 1.194 60.237 59.018 0.042 0.000 1.707 151 C CB -1.347 26.402 27.740 0.016 0.000 2.501 151 C HN 0.719 nan 8.230 nan 0.000 0.598 152 G N 4.732 113.415 108.800 -0.194 0.000 2.254 152 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.225 152 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.225 152 G C 0.021 174.766 174.900 -0.259 0.000 1.003 152 G CA 0.276 45.143 45.100 -0.387 0.000 0.622 152 G HN 0.800 nan 8.290 nan 0.000 0.507 153 D N 1.524 121.895 120.400 -0.049 0.000 2.348 153 D HA 0.405 5.044 4.640 -0.000 0.000 0.259 153 D C 1.618 177.943 176.300 0.042 0.000 1.296 153 D CA 0.835 54.837 54.000 0.004 0.000 0.931 153 D CB 0.933 41.757 40.800 0.038 0.000 1.067 153 D HN 0.156 nan 8.370 nan 0.000 0.503 154 T N 2.404 116.943 114.554 -0.024 0.000 2.867 154 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 154 T C 1.364 176.087 174.700 0.038 0.000 1.057 154 T CA 1.047 63.151 62.100 0.008 0.000 1.136 154 T CB 0.073 68.945 68.868 0.007 0.000 0.874 154 T HN 0.359 nan 8.240 nan 0.000 0.466 155 E N 0.070 120.269 120.200 -0.002 0.000 2.347 155 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 155 E C 2.053 178.598 176.600 -0.092 0.000 1.008 155 E CA 0.734 57.116 56.400 -0.029 0.000 0.852 155 E CB -0.068 29.611 29.700 -0.035 0.000 0.783 155 E HN 0.636 nan 8.360 nan 0.000 0.505 156 A N -0.276 122.445 122.820 -0.165 0.000 2.178 156 A HA 0.027 4.346 4.320 -0.000 0.000 0.211 156 A C 0.010 177.134 177.584 -0.768 0.000 1.157 156 A CA -0.001 51.749 52.037 -0.478 0.000 0.780 156 A CB 0.016 18.669 19.000 -0.579 0.000 0.828 156 A HN 0.102 nan 8.150 nan 0.000 0.476 157 W N -0.980 120.314 121.300 -0.010 0.000 2.883 157 W HA 0.517 5.177 4.660 0.001 0.000 0.335 157 W C 0.725 177.264 176.519 0.032 0.000 1.083 157 W CA -0.818 56.533 57.345 0.011 0.000 1.233 157 W CB 1.566 31.043 29.460 0.028 0.000 1.412 157 W HN -0.132 nan 8.180 nan 0.000 0.490 158 K N 1.167 121.728 120.400 0.268 0.000 2.155 158 K HA 0.036 4.356 4.320 -0.000 0.000 0.203 158 K C 0.828 177.543 176.600 0.192 0.000 1.052 158 K CA 1.403 57.795 56.287 0.175 0.000 0.948 158 K CB 0.336 32.910 32.500 0.124 0.000 0.728 158 K HN 0.551 nan 8.250 nan 0.000 0.448 159 E N -0.294 120.071 120.200 0.273 0.000 2.408 159 E HA 0.454 4.804 4.350 -0.000 0.000 0.275 159 E C -0.028 176.742 176.600 0.284 0.000 0.935 159 E CA -0.577 55.958 56.400 0.224 0.000 0.775 159 E CB 0.841 30.638 29.700 0.162 0.000 1.277 159 E HN 0.205 nan 8.360 nan 0.000 0.455 160 G N 2.202 111.084 108.800 0.137 0.000 2.372 160 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.297 160 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.297 160 G C -0.649 174.290 174.900 0.066 0.000 1.005 160 G CA 0.273 45.393 45.100 0.033 0.000 1.173 160 G HN 0.598 nan 8.290 nan 0.000 0.511 161 P HA -0.048 nan 4.420 nan 0.000 0.230 161 P C 0.159 177.275 177.300 -0.307 0.000 1.158 161 P CA 1.092 64.125 63.100 -0.110 0.000 0.769 161 P CB 0.257 31.896 31.700 -0.102 0.000 0.807 162 Y N -0.461 119.828 120.300 -0.019 0.000 2.524 162 Y HA 0.356 4.906 4.550 -0.000 0.000 0.344 162 Y C 1.287 177.161 175.900 -0.044 0.000 1.012 162 Y CA -1.163 56.934 58.100 -0.004 0.000 1.068 162 Y CB 1.350 39.824 38.460 0.023 0.000 1.249 162 Y HN 0.003 nan 8.280 nan 0.000 0.468 163 C N 0.576 119.987 119.300 0.186 0.000 2.354 163 C HA 0.276 4.736 4.460 -0.000 0.000 0.381 163 C C 1.691 176.706 174.990 0.042 0.000 1.240 163 C CA -0.617 58.437 59.018 0.061 0.000 2.089 163 C CB 1.314 29.090 27.740 0.060 0.000 2.234 163 C HN 0.977 nan 8.230 nan 0.000 0.544 164 Q N 1.318 121.098 119.800 -0.033 0.000 2.152 164 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 164 Q C 2.196 178.147 176.000 -0.081 0.000 0.985 164 Q CA 3.547 59.313 55.803 -0.062 0.000 0.863 164 Q CB -0.539 28.151 28.738 -0.080 0.000 0.904 164 Q HN 0.982 nan 8.270 nan 0.000 0.422 165 K N 0.036 120.370 120.400 -0.110 0.000 2.103 165 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 165 K C 1.688 178.114 176.600 -0.290 0.000 1.052 165 K CA 1.603 57.748 56.287 -0.236 0.000 0.945 165 K CB -0.760 31.527 32.500 -0.354 0.000 0.722 165 K HN 0.672 nan 8.250 nan 0.000 0.443 166 H N 0.104 119.188 119.070 0.023 0.000 2.639 166 H HA 0.141 4.697 4.556 0.000 0.000 0.267 166 H C 1.019 176.308 175.328 -0.063 0.000 0.958 166 H CA 0.221 56.303 56.048 0.057 0.000 1.221 166 H CB 0.401 30.267 29.762 0.174 0.000 1.446 166 H HN 0.797 nan 8.280 nan 0.000 0.512 167 E N 0.000 120.165 120.200 -0.058 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 167 E CA 0.000 56.125 56.400 -0.458 0.000 0.976 167 E CB 0.000 29.579 29.700 -0.201 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440