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_B 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 3.961 3.960 0.002 0.000 0.000 96 G C 0.000 175.009 174.900 0.182 0.000 0.000 96 G CA 0.000 45.034 45.100 -0.109 0.000 0.000 97 S N -1.086 114.749 115.700 0.226 0.000 2.624 97 S HA 0.605 5.076 4.470 0.002 0.000 0.263 97 S C 0.123 174.831 174.600 0.180 0.000 1.287 97 S CA -0.334 57.987 58.200 0.201 0.000 0.990 97 S CB 0.814 64.118 63.200 0.172 0.000 0.950 97 S HN 1.068 nan 8.310 nan 0.000 0.561 98 L N -0.419 120.797 121.223 -0.012 0.000 2.334 98 L HA 0.618 4.959 4.340 0.002 0.000 0.275 98 L C 1.088 177.729 176.870 -0.381 0.000 1.036 98 L CA -0.662 54.064 54.840 -0.189 0.000 0.807 98 L CB -0.104 41.874 42.059 -0.135 0.000 1.231 98 L HN 0.694 nan 8.230 nan 0.000 0.438 99 C N 2.270 121.211 119.300 -0.598 0.000 2.491 99 C HA 0.219 4.680 4.460 0.002 0.000 0.283 99 C C 2.235 177.109 174.990 -0.194 0.000 1.238 99 C CA 1.648 60.330 59.018 -0.560 0.000 1.735 99 C CB -1.283 26.253 27.740 -0.340 0.000 2.080 99 C HN 1.375 nan 8.230 nan 0.000 0.463 100 G N 0.207 108.924 108.800 -0.139 0.000 2.184 100 G HA2 -0.281 3.680 3.960 0.002 0.000 0.264 100 G HA3 -0.281 3.680 3.960 0.002 0.000 0.264 100 G C 0.461 175.373 174.900 0.021 0.000 0.975 100 G CA 0.525 45.570 45.100 -0.091 0.000 0.642 100 G HN 0.864 nan 8.290 nan 0.000 0.536 101 R N 0.439 120.912 120.500 -0.046 0.000 2.537 101 R HA 0.273 4.614 4.340 0.002 0.000 0.281 101 R C 0.332 176.520 176.300 -0.187 0.000 0.988 101 R CA 0.251 56.296 56.100 -0.092 0.000 1.077 101 R CB 0.242 30.462 30.300 -0.133 0.000 0.932 101 R HN 0.124 nan 8.270 nan 0.000 0.409 102 V N 6.603 126.456 119.914 -0.102 0.000 2.461 102 V HA 0.142 4.263 4.120 0.002 0.000 0.275 102 V C 0.078 176.057 176.094 -0.192 0.000 1.047 102 V CA -0.265 61.935 62.300 -0.168 0.000 0.955 102 V CB 0.627 32.419 31.823 -0.052 0.000 0.988 102 V HN 0.485 nan 8.190 nan 0.000 0.471 103 F N 4.003 123.919 119.950 -0.057 0.000 2.484 103 F HA 0.332 4.861 4.527 0.003 0.000 0.360 103 F C 0.880 176.656 175.800 -0.039 0.000 1.101 103 F CA -0.210 57.770 58.000 -0.034 0.000 1.251 103 F CB 0.424 39.395 39.000 -0.048 0.000 1.132 103 F HN 0.364 nan 8.300 nan 0.000 0.570 104 K N 2.068 122.593 120.400 0.208 0.000 2.110 104 K HA 0.427 4.748 4.320 0.002 0.000 0.263 104 K C -0.819 175.824 176.600 0.072 0.000 0.975 104 K CA -0.967 55.381 56.287 0.102 0.000 0.895 104 K CB 1.575 34.122 32.500 0.078 0.000 1.060 104 K HN 0.269 nan 8.250 nan 0.000 0.448 105 V N 2.442 122.376 119.914 0.034 0.000 2.644 105 V HA -0.084 4.038 4.120 0.002 0.000 0.303 105 V C 1.426 177.522 176.094 0.002 0.000 1.058 105 V CA 1.709 64.013 62.300 0.007 0.000 1.228 105 V CB -0.404 31.420 31.823 0.001 0.000 0.861 105 V HN 1.198 nan 8.190 nan 0.000 0.484 106 G N 3.181 111.968 108.800 -0.022 0.000 2.176 106 G HA2 -0.259 3.702 3.960 0.002 0.000 0.253 106 G HA3 -0.259 3.702 3.960 0.002 0.000 0.253 106 G C 0.186 175.069 174.900 -0.028 0.000 0.979 106 G CA 0.282 45.365 45.100 -0.029 0.000 0.641 106 G HN 0.801 nan 8.290 nan 0.000 0.530 107 E N 1.756 121.951 120.200 -0.009 0.000 2.376 107 E HA 0.381 4.732 4.350 0.002 0.000 0.266 107 E C -2.149 174.398 176.600 -0.088 0.000 1.009 107 E CA -1.690 54.720 56.400 0.018 0.000 0.902 107 E CB 0.754 30.539 29.700 0.142 0.000 0.972 107 E HN 0.169 nan 8.360 nan 0.000 0.439 108 P HA 0.015 nan 4.420 nan 0.000 0.267 108 P C -1.053 176.062 177.300 -0.307 0.000 1.205 108 P CA 0.030 63.004 63.100 -0.212 0.000 0.765 108 P CB 0.865 32.500 31.700 -0.108 0.000 0.828 109 T N 0.587 114.816 114.554 -0.541 0.000 2.908 109 T HA 0.643 4.994 4.350 0.002 0.000 0.290 109 T C -1.144 173.191 174.700 -0.609 0.000 1.034 109 T CA -0.671 61.115 62.100 -0.523 0.000 1.010 109 T CB 0.833 69.279 68.868 -0.702 0.000 1.068 109 T HN 0.126 nan 8.240 nan 0.000 0.481 110 Y N 0.412 120.618 120.300 -0.158 0.000 2.391 110 Y HA 0.671 5.222 4.550 0.001 0.000 0.341 110 Y C 0.412 176.311 175.900 -0.002 0.000 0.965 110 Y CA -0.817 57.145 58.100 -0.230 0.000 1.067 110 Y CB 2.536 40.572 38.460 -0.705 0.000 1.199 110 Y HN 0.841 nan 8.280 nan 0.000 0.450 111 S N 2.095 117.905 115.700 0.185 0.000 2.521 111 S HA 0.483 4.954 4.470 0.002 0.000 0.295 111 S C -1.287 173.524 174.600 0.351 0.000 1.098 111 S CA -0.558 57.809 58.200 0.278 0.000 0.999 111 S CB 0.811 64.100 63.200 0.149 0.000 1.034 111 S HN 0.849 nan 8.310 nan 0.000 0.483 112 C N 6.567 126.127 119.300 0.432 0.000 2.265 112 C HA 0.515 4.977 4.460 0.002 0.000 0.332 112 C C 1.700 176.897 174.990 0.345 0.000 1.248 112 C CA -0.606 58.663 59.018 0.418 0.000 1.727 112 C CB -0.667 27.287 27.740 0.357 0.000 2.348 112 C HN 1.101 nan 8.230 nan 0.000 0.519 113 R N 2.300 122.958 120.500 0.264 0.000 2.189 113 R HA -0.061 4.280 4.340 0.002 0.000 0.223 113 R C 0.960 177.360 176.300 0.167 0.000 1.092 113 R CA 1.169 57.372 56.100 0.172 0.000 0.989 113 R CB 0.091 30.462 30.300 0.119 0.000 0.876 113 R HN 0.748 nan 8.270 nan 0.000 0.457 114 D N 0.037 120.568 120.400 0.219 0.000 2.137 114 D HA -0.061 4.580 4.640 0.002 0.000 0.202 114 D C 1.570 178.006 176.300 0.227 0.000 0.970 114 D CA 1.055 55.163 54.000 0.179 0.000 0.837 114 D CB 0.064 40.941 40.800 0.129 0.000 0.981 114 D HN 0.231 nan 8.370 nan 0.000 0.475 115 C N 0.563 120.076 119.300 0.355 0.000 3.065 115 C HA 0.559 5.020 4.460 0.002 0.000 0.285 115 C C 1.138 176.374 174.990 0.411 0.000 1.257 115 C CA -0.970 58.304 59.018 0.427 0.000 1.691 115 C CB -0.526 27.565 27.740 0.585 0.000 2.089 115 C HN 0.187 nan 8.230 nan 0.000 0.630 116 A N 1.191 124.178 122.820 0.280 0.000 2.488 116 A HA 0.387 4.708 4.320 0.002 0.000 0.249 116 A C 1.250 178.765 177.584 -0.114 0.000 1.083 116 A CA 0.241 52.207 52.037 -0.120 0.000 0.768 116 A CB 0.322 19.248 19.000 -0.123 0.000 1.017 116 A HN 0.231 nan 8.150 nan 0.000 0.496 117 V N 2.036 121.809 119.914 -0.235 0.000 2.427 117 V HA -0.054 4.067 4.120 0.002 0.000 0.248 117 V C 0.833 176.855 176.094 -0.120 0.000 1.051 117 V CA 2.375 64.590 62.300 -0.141 0.000 1.048 117 V CB -1.028 30.698 31.823 -0.161 0.000 0.666 117 V HN 1.108 nan 8.190 nan 0.000 0.456 118 D N -2.359 117.942 120.400 -0.165 0.000 2.583 118 D HA 0.289 4.930 4.640 0.002 0.000 0.248 118 D C -2.333 173.899 176.300 -0.113 0.000 1.209 118 D CA -1.497 52.436 54.000 -0.112 0.000 0.848 118 D CB 1.403 42.145 40.800 -0.095 0.000 1.431 118 D HN -0.131 nan 8.370 nan 0.000 0.436 119 P HA -0.113 nan 4.420 nan 0.000 0.228 119 P C 1.048 178.312 177.300 -0.060 0.000 1.151 119 P CA 1.176 64.244 63.100 -0.053 0.000 0.770 119 P CB -0.198 31.479 31.700 -0.037 0.000 0.786 120 T N -3.889 110.621 114.554 -0.072 0.000 3.113 120 T HA 0.020 4.371 4.350 0.002 0.000 0.256 120 T C 0.845 175.507 174.700 -0.064 0.000 1.131 120 T CA -0.143 61.923 62.100 -0.056 0.000 1.074 120 T CB -1.302 67.542 68.868 -0.040 0.000 0.944 120 T HN -0.017 nan 8.240 nan 0.000 0.516 121 C N 3.732 122.940 119.300 -0.153 0.000 2.624 121 C HA 0.606 5.067 4.460 0.002 0.000 0.397 121 C C 0.633 175.613 174.990 -0.017 0.000 1.331 121 C CA -1.165 57.690 59.018 -0.271 0.000 1.716 121 C CB -1.555 25.719 27.740 -0.778 0.000 2.452 121 C HN 0.590 nan 8.230 nan 0.000 0.586 122 V N 3.553 123.588 119.914 0.201 0.000 2.925 122 V HA 0.764 4.885 4.120 0.002 0.000 0.311 122 V C -0.873 175.537 176.094 0.527 0.000 1.104 122 V CA -0.789 61.717 62.300 0.343 0.000 0.954 122 V CB 1.653 33.573 31.823 0.163 0.000 1.022 122 V HN 0.664 nan 8.190 nan 0.000 0.427 123 L N 2.990 124.507 121.223 0.491 0.000 2.342 123 L HA 0.709 5.050 4.340 0.002 0.000 0.271 123 L C 0.550 177.752 176.870 0.552 0.000 1.008 123 L CA -0.629 54.494 54.840 0.472 0.000 0.818 123 L CB 2.015 44.271 42.059 0.328 0.000 1.296 123 L HN 1.144 nan 8.230 nan 0.000 0.427 124 C N 0.418 120.040 119.300 0.536 0.000 2.639 124 C HA 0.218 4.679 4.460 0.002 0.000 0.360 124 C C 1.808 177.036 174.990 0.397 0.000 1.351 124 C CA -0.591 58.754 59.018 0.545 0.000 2.408 124 C CB 0.576 28.528 27.740 0.354 0.000 2.517 124 C HN 1.065 nan 8.230 nan 0.000 0.696 125 M N 0.356 120.177 119.600 0.368 0.000 2.086 125 M HA -0.129 4.352 4.480 0.002 0.000 0.261 125 M C 2.436 178.791 176.300 0.091 0.000 1.067 125 M CA 2.291 57.716 55.300 0.209 0.000 1.116 125 M CB -0.577 32.183 32.600 0.267 0.000 1.348 125 M HN 0.992 nan 8.290 nan 0.000 0.407 126 E N -0.582 119.685 120.200 0.111 0.000 2.077 126 E HA -0.207 4.144 4.350 0.002 0.000 0.193 126 E C 1.922 178.540 176.600 0.030 0.000 0.989 126 E CA 1.711 58.142 56.400 0.052 0.000 0.800 126 E CB -0.021 29.712 29.700 0.055 0.000 0.746 126 E HN 0.661 nan 8.360 nan 0.000 0.452 127 C N 0.212 119.568 119.300 0.093 0.000 2.453 127 C HA -0.095 4.366 4.460 0.002 0.000 0.277 127 C C 2.388 177.391 174.990 0.022 0.000 1.262 127 C CA 0.417 59.487 59.018 0.086 0.000 1.718 127 C CB -1.240 26.602 27.740 0.170 0.000 2.031 127 C HN 0.553 nan 8.230 nan 0.000 0.480 128 F N 1.659 121.528 119.950 -0.136 0.000 2.120 128 F HA -0.155 4.373 4.527 0.001 0.000 0.300 128 F C 1.959 177.577 175.800 -0.303 0.000 1.095 128 F CA 1.672 59.508 58.000 -0.274 0.000 1.249 128 F CB -0.432 38.227 39.000 -0.569 0.000 0.995 128 F HN 0.124 nan 8.300 nan 0.000 0.480 129 L N -0.651 120.355 121.223 -0.363 0.000 2.492 129 L HA 0.081 4.422 4.340 0.002 0.000 0.223 129 L C 2.084 178.764 176.870 -0.317 0.000 1.132 129 L CA 0.756 55.342 54.840 -0.423 0.000 0.850 129 L CB -0.815 41.113 42.059 -0.219 0.000 0.966 129 L HN 0.307 nan 8.230 nan 0.000 0.454 130 G N -0.720 107.939 108.800 -0.235 0.000 3.523 130 G HA2 0.162 4.123 3.960 0.002 0.000 0.270 130 G HA3 0.162 4.123 3.960 0.002 0.000 0.270 130 G C 0.314 175.092 174.900 -0.203 0.000 1.134 130 G CA 0.240 45.228 45.100 -0.186 0.000 0.825 130 G HN 0.318 nan 8.290 nan 0.000 0.534 131 S N -0.749 114.771 115.700 -0.301 0.000 2.709 131 S HA 0.488 4.959 4.470 0.002 0.000 0.302 131 S C 1.223 175.536 174.600 -0.479 0.000 1.127 131 S CA -0.660 57.340 58.200 -0.332 0.000 0.905 131 S CB 1.329 64.378 63.200 -0.252 0.000 1.151 131 S HN 0.300 nan 8.310 nan 0.000 0.510 132 I N -1.660 118.536 120.570 -0.624 0.000 3.001 132 I HA 0.036 4.208 4.170 0.002 0.000 0.268 132 I C 1.674 177.223 176.117 -0.947 0.000 1.267 132 I CA 0.658 61.551 61.300 -0.679 0.000 1.472 132 I CB -0.717 36.926 38.000 -0.595 0.000 1.089 132 I HN 0.616 nan 8.210 nan 0.000 0.468 133 H N 2.584 121.248 119.070 -0.678 0.000 2.529 133 H HA 0.049 4.606 4.556 0.001 0.000 0.277 133 H C 1.961 176.997 175.328 -0.486 0.000 0.999 133 H CA 1.046 56.710 56.048 -0.640 0.000 1.256 133 H CB -0.250 29.337 29.762 -0.291 0.000 1.402 133 H HN 0.566 nan 8.280 nan 0.000 0.566 134 R N 0.927 120.984 120.500 -0.738 0.000 2.293 134 R HA -0.076 4.266 4.340 0.002 0.000 0.219 134 R C 0.049 176.194 176.300 -0.259 0.000 1.091 134 R CA 1.472 57.035 56.100 -0.895 0.000 1.004 134 R CB 0.024 29.725 30.300 -0.999 0.000 0.865 134 R HN 0.098 nan 8.270 nan 0.000 0.469 135 D N -0.665 119.660 120.400 -0.125 0.000 2.469 135 D HA 0.120 4.761 4.640 0.002 0.000 0.213 135 D C -0.063 176.410 176.300 0.289 0.000 1.135 135 D CA -0.026 54.020 54.000 0.077 0.000 0.834 135 D CB 0.188 41.002 40.800 0.024 0.000 1.009 135 D HN 0.363 nan 8.370 nan 0.000 0.507 136 H N 0.605 119.768 119.070 0.156 0.000 2.505 136 H HA 0.346 4.903 4.556 0.002 0.000 0.358 136 H C 0.669 176.181 175.328 0.306 0.000 1.304 136 H CA -0.908 55.265 56.048 0.209 0.000 1.393 136 H CB 1.124 31.030 29.762 0.240 0.000 1.591 136 H HN -0.143 nan 8.280 nan 0.000 0.595 137 R N 1.474 122.185 120.500 0.351 0.000 2.288 137 R HA 0.130 4.472 4.340 0.002 0.000 0.330 137 R C -1.236 175.267 176.300 0.339 0.000 1.069 137 R CA -0.220 56.036 56.100 0.260 0.000 0.941 137 R CB -0.358 30.020 30.300 0.129 0.000 0.998 137 R HN 0.504 nan 8.270 nan 0.000 0.452 138 Y N -0.717 119.716 120.300 0.222 0.000 2.633 138 Y HA 0.842 5.393 4.550 0.002 0.000 0.339 138 Y C -0.571 175.398 175.900 0.116 0.000 1.045 138 Y CA -1.353 56.879 58.100 0.220 0.000 1.098 138 Y CB 1.111 39.781 38.460 0.351 0.000 1.296 138 Y HN 0.722 nan 8.280 nan 0.000 0.494 139 R N 2.464 123.054 120.500 0.150 0.000 2.575 139 R HA 0.726 5.067 4.340 0.002 0.000 0.293 139 R C -1.609 174.698 176.300 0.011 0.000 0.983 139 R CA -0.873 55.208 56.100 -0.033 0.000 0.887 139 R CB 1.832 32.109 30.300 -0.039 0.000 1.184 139 R HN 0.927 nan 8.270 nan 0.000 0.445 140 M N 3.202 122.739 119.600 -0.105 0.000 2.205 140 M HA 0.547 5.028 4.480 0.002 0.000 0.344 140 M C -0.739 175.387 176.300 -0.290 0.000 1.085 140 M CA -0.224 54.861 55.300 -0.359 0.000 1.001 140 M CB 1.394 33.777 32.600 -0.361 0.000 1.626 140 M HN 0.984 nan 8.290 nan 0.000 0.442 141 T N 1.045 115.397 114.554 -0.337 0.000 2.896 141 T HA 0.559 4.910 4.350 0.002 0.000 0.297 141 T C -0.320 174.213 174.700 -0.279 0.000 1.108 141 T CA -0.656 61.296 62.100 -0.247 0.000 1.004 141 T CB 1.372 70.129 68.868 -0.186 0.000 1.159 141 T HN 0.587 nan 8.240 nan 0.000 0.499 142 T N 2.562 116.993 114.554 -0.205 0.000 2.851 142 T HA 0.384 4.735 4.350 0.002 0.000 0.298 142 T C 0.551 175.131 174.700 -0.199 0.000 0.977 142 T CA -0.095 61.894 62.100 -0.186 0.000 1.126 142 T CB 0.843 69.638 68.868 -0.121 0.000 0.916 142 T HN 0.809 nan 8.240 nan 0.000 0.529 143 S N 2.109 117.667 115.700 -0.236 0.000 2.564 143 S HA 0.305 4.776 4.470 0.002 0.000 0.278 143 S C 1.566 176.095 174.600 -0.119 0.000 1.333 143 S CA -0.448 57.614 58.200 -0.231 0.000 1.048 143 S CB 0.450 63.479 63.200 -0.285 0.000 0.900 143 S HN 0.869 nan 8.310 nan 0.000 0.505 144 G N 2.375 111.117 108.800 -0.096 0.000 2.920 144 G HA2 0.457 4.418 3.960 0.002 0.000 0.208 144 G HA3 0.457 4.418 3.960 0.002 0.000 0.208 144 G C 0.798 175.677 174.900 -0.035 0.000 1.159 144 G CA 0.188 45.253 45.100 -0.059 0.000 0.784 144 G HN 1.518 nan 8.290 nan 0.000 0.535 145 G N -1.825 106.963 108.800 -0.020 0.000 2.675 145 G HA2 0.496 4.457 3.960 0.002 0.000 0.686 145 G HA3 0.496 4.457 3.960 0.002 0.000 0.686 145 G C 0.436 175.336 174.900 0.000 0.000 1.215 145 G CA -0.046 45.062 45.100 0.013 0.000 0.777 145 G HN 2.120 nan 8.290 nan 0.000 0.638 146 G N -0.481 108.316 108.800 -0.005 0.000 2.725 146 G HA2 0.475 4.436 3.960 0.002 0.000 0.220 146 G HA3 0.475 4.436 3.960 0.002 0.000 0.220 146 G C 1.391 176.220 174.900 -0.119 0.000 1.357 146 G CA 1.197 46.231 45.100 -0.110 0.000 0.866 146 G HN 3.246 nan 8.290 nan 0.000 0.548 147 G N -2.335 106.248 108.800 -0.361 0.000 2.796 147 G HA2 0.363 4.324 3.960 0.002 0.000 0.226 147 G HA3 0.363 4.324 3.960 0.002 0.000 0.226 147 G C -0.344 174.138 174.900 -0.697 0.000 1.381 147 G CA 0.449 45.316 45.100 -0.389 0.000 0.867 147 G HN 1.901 nan 8.290 nan 0.000 0.552 148 F N -1.249 118.743 119.950 0.069 0.000 2.613 148 F HA 0.584 5.116 4.527 0.008 0.000 0.314 148 F C 0.890 176.619 175.800 -0.118 0.000 1.075 148 F CA -0.598 57.316 58.000 -0.145 0.000 0.945 148 F CB 1.533 40.482 39.000 -0.085 0.000 1.310 148 F HN 0.753 nan 8.300 nan 0.000 0.467 149 C N 2.241 121.453 119.300 -0.148 0.000 2.629 149 C HA 0.156 4.617 4.460 0.002 0.000 0.410 149 C C 0.990 176.078 174.990 0.164 0.000 1.339 149 C CA -0.222 58.831 59.018 0.059 0.000 1.810 149 C CB -0.792 26.931 27.740 -0.028 0.000 2.549 149 C HN 0.767 nan 8.230 nan 0.000 0.589 150 D N 3.502 124.077 120.400 0.292 0.000 2.336 150 D HA 0.051 4.692 4.640 0.002 0.000 0.228 150 D C 0.661 177.175 176.300 0.357 0.000 1.120 150 D CA 0.220 54.399 54.000 0.297 0.000 0.839 150 D CB -0.070 40.907 40.800 0.295 0.000 0.932 150 D HN 0.684 nan 8.370 nan 0.000 0.509 151 C N 0.388 119.794 119.300 0.176 0.000 2.657 151 C HA 0.384 4.845 4.460 0.002 0.000 0.404 151 C C 1.847 176.740 174.990 -0.161 0.000 1.369 151 C CA 1.183 60.209 59.018 0.012 0.000 1.665 151 C CB -1.307 26.453 27.740 0.034 0.000 2.453 151 C HN 0.719 nan 8.230 nan 0.000 0.599 152 G N 4.808 113.401 108.800 -0.345 0.000 2.254 152 G HA2 -0.200 3.761 3.960 0.002 0.000 0.225 152 G HA3 -0.200 3.761 3.960 0.002 0.000 0.225 152 G C -0.066 174.622 174.900 -0.352 0.000 1.003 152 G CA 0.292 45.015 45.100 -0.629 0.000 0.622 152 G HN 0.781 nan 8.290 nan 0.000 0.507 153 D N 1.294 121.631 120.400 -0.105 0.000 2.348 153 D HA 0.464 5.105 4.640 0.002 0.000 0.259 153 D C 1.635 177.957 176.300 0.037 0.000 1.296 153 D CA 0.954 54.940 54.000 -0.025 0.000 0.931 153 D CB 0.812 41.611 40.800 -0.002 0.000 1.067 153 D HN 0.131 nan 8.370 nan 0.000 0.503 154 T N 2.213 116.768 114.554 0.003 0.000 2.881 154 T HA -0.184 4.167 4.350 0.002 0.000 0.270 154 T C 1.448 176.190 174.700 0.070 0.000 1.068 154 T CA 1.257 63.395 62.100 0.062 0.000 1.131 154 T CB 0.047 68.962 68.868 0.078 0.000 0.871 154 T HN 0.262 nan 8.240 nan 0.000 0.479 155 E N 0.090 120.299 120.200 0.014 0.000 2.427 155 E HA 0.317 4.668 4.350 0.002 0.000 0.196 155 E C 1.904 178.453 176.600 -0.084 0.000 1.028 155 E CA 0.673 57.063 56.400 -0.017 0.000 0.864 155 E CB -0.316 29.368 29.700 -0.028 0.000 0.813 155 E HN 0.587 nan 8.360 nan 0.000 0.514 156 A N -0.740 121.981 122.820 -0.164 0.000 2.178 156 A HA 0.108 4.429 4.320 0.002 0.000 0.211 156 A C -0.180 176.951 177.584 -0.754 0.000 1.157 156 A CA 0.045 51.790 52.037 -0.487 0.000 0.780 156 A CB -0.077 18.554 19.000 -0.615 0.000 0.828 156 A HN 0.209 nan 8.150 nan 0.000 0.476 157 W N -1.045 120.259 121.300 0.006 0.000 2.883 157 W HA 0.497 5.157 4.660 -0.001 0.000 0.335 157 W C 0.747 177.303 176.519 0.061 0.000 1.083 157 W CA -0.847 56.517 57.345 0.031 0.000 1.233 157 W CB 1.502 30.985 29.460 0.039 0.000 1.412 157 W HN -0.150 nan 8.180 nan 0.000 0.490 158 K N 0.893 121.482 120.400 0.315 0.000 2.155 158 K HA -0.004 4.317 4.320 0.002 0.000 0.203 158 K C -0.037 176.705 176.600 0.238 0.000 1.052 158 K CA 1.128 57.546 56.287 0.219 0.000 0.948 158 K CB 0.385 32.991 32.500 0.177 0.000 0.728 158 K HN 0.523 nan 8.250 nan 0.000 0.448 159 E N -1.385 119.011 120.200 0.325 0.000 2.413 159 E HA 0.278 4.629 4.350 0.002 0.000 0.277 159 E C -0.846 175.936 176.600 0.304 0.000 0.958 159 E CA -0.587 55.974 56.400 0.269 0.000 0.779 159 E CB 2.046 31.888 29.700 0.237 0.000 1.278 159 E HN 0.171 nan 8.360 nan 0.000 0.456 160 G N 3.180 112.066 108.800 0.144 0.000 2.386 160 G HA2 -0.181 3.780 3.960 0.002 0.000 0.295 160 G HA3 -0.181 3.780 3.960 0.002 0.000 0.295 160 G C -1.425 173.520 174.900 0.077 0.000 0.979 160 G CA 0.047 45.162 45.100 0.025 0.000 1.193 160 G HN 0.392 nan 8.290 nan 0.000 0.508 161 P HA -0.049 nan 4.420 nan 0.000 0.230 161 P C 0.121 177.269 177.300 -0.254 0.000 1.158 161 P CA 1.071 64.152 63.100 -0.032 0.000 0.769 161 P CB 0.273 31.997 31.700 0.040 0.000 0.807 162 Y N -0.283 120.013 120.300 -0.007 0.000 2.524 162 Y HA 0.349 4.898 4.550 -0.003 0.000 0.344 162 Y C 1.297 177.175 175.900 -0.037 0.000 1.012 162 Y CA -1.011 57.094 58.100 0.008 0.000 1.068 162 Y CB 1.197 39.674 38.460 0.028 0.000 1.249 162 Y HN 0.022 nan 8.280 nan 0.000 0.468 163 C N 0.193 119.598 119.300 0.174 0.000 2.354 163 C HA 0.403 4.864 4.460 0.002 0.000 0.381 163 C C 1.549 176.559 174.990 0.034 0.000 1.240 163 C CA -0.547 58.499 59.018 0.047 0.000 2.089 163 C CB 1.006 28.766 27.740 0.033 0.000 2.234 163 C HN 1.042 nan 8.230 nan 0.000 0.544 164 Q N 1.250 121.022 119.800 -0.046 0.000 2.181 164 Q HA -0.175 4.166 4.340 0.002 0.000 0.205 164 Q C 1.933 177.885 176.000 -0.080 0.000 0.980 164 Q CA 2.233 57.996 55.803 -0.066 0.000 0.862 164 Q CB -0.354 28.332 28.738 -0.087 0.000 0.905 164 Q HN 0.863 nan 8.270 nan 0.000 0.429 165 K N -0.379 119.943 120.400 -0.130 0.000 2.025 165 K HA -0.144 4.177 4.320 0.002 0.000 0.207 165 K C 1.345 177.807 176.600 -0.230 0.000 1.049 165 K CA 1.601 57.743 56.287 -0.241 0.000 0.933 165 K CB -0.054 32.194 32.500 -0.421 0.000 0.714 165 K HN 0.529 nan 8.250 nan 0.000 0.438 166 H N 0.003 119.115 119.070 0.070 0.000 2.553 166 H HA 0.038 4.595 4.556 0.002 0.000 0.265 166 H C 0.396 175.800 175.328 0.128 0.000 0.964 166 H CA -0.050 56.081 56.048 0.138 0.000 1.156 166 H CB 0.324 30.212 29.762 0.209 0.000 1.411 166 H HN 0.376 nan 8.280 nan 0.000 0.558 167 E N 0.000 120.255 120.200 0.091 0.000 2.725 167 E HA 0.000 4.351 4.350 0.002 0.000 0.291 167 E CA 0.000 56.288 56.400 -0.187 0.000 0.976 167 E CB 0.000 29.629 29.700 -0.118 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440