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 2zfz_1_A DATA FIRST_RESID 94 DATA SEQUENCE TDRMARLLGE LLVSTDDSGN LAVLRTPPGA AHYLASAIDR AALPQVVGTI DATA SEQUENCE AGDDTILVVA REPTTGAQLA GMFENLR 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 94 T HA 0.000 nan 4.350 nan 0.000 0.000 94 T C 0.000 174.700 174.700 0.000 0.000 0.000 94 T CA 0.000 62.099 62.100 -0.001 0.000 0.000 94 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 95 D N 1.478 121.877 120.400 -0.002 0.000 2.367 95 D HA 0.068 4.708 4.640 0.000 0.000 0.207 95 D C 1.634 177.931 176.300 -0.005 0.000 1.034 95 D CA 0.011 54.011 54.000 -0.001 0.000 0.861 95 D CB 0.100 40.900 40.800 0.000 0.000 0.943 95 D HN 0.408 nan 8.370 nan 0.000 0.515 96 R N 0.170 120.663 120.500 -0.011 0.000 2.091 96 R HA -0.113 4.227 4.340 0.000 0.000 0.238 96 R C 2.165 178.438 176.300 -0.046 0.000 1.136 96 R CA 1.391 57.475 56.100 -0.026 0.000 0.959 96 R CB -0.328 29.954 30.300 -0.028 0.000 0.856 96 R HN 0.271 nan 8.270 nan 0.000 0.437 97 M N 0.117 119.699 119.600 -0.031 0.000 2.080 97 M HA -0.165 4.315 4.480 0.000 0.000 0.260 97 M C 2.153 178.454 176.300 0.000 0.000 1.068 97 M CA 2.188 57.476 55.300 -0.020 0.000 1.109 97 M CB -0.195 32.421 32.600 0.027 0.000 1.342 97 M HN 0.269 nan 8.290 nan 0.000 0.405 98 A N 0.569 123.397 122.820 0.013 0.000 1.908 98 A HA -0.237 4.083 4.320 0.000 0.000 0.218 98 A C 2.200 179.789 177.584 0.008 0.000 1.181 98 A CA 2.036 54.085 52.037 0.020 0.000 0.627 98 A CB -0.883 18.127 19.000 0.015 0.000 0.818 98 A HN 0.674 nan 8.150 nan 0.000 0.445 99 R N -0.399 120.099 120.500 -0.003 0.000 2.091 99 R HA -0.070 4.271 4.340 0.000 0.000 0.238 99 R C 1.824 178.118 176.300 -0.011 0.000 1.136 99 R CA 1.646 57.744 56.100 -0.003 0.000 0.959 99 R CB -0.328 29.971 30.300 -0.002 0.000 0.856 99 R HN 0.534 nan 8.270 nan 0.000 0.437 100 L N 0.402 121.601 121.223 -0.041 0.000 2.270 100 L HA -0.065 4.275 4.340 0.000 0.000 0.210 100 L C 2.278 179.122 176.870 -0.043 0.000 1.104 100 L CA 0.417 55.217 54.840 -0.066 0.000 0.804 100 L CB -0.214 41.736 42.059 -0.183 0.000 0.937 100 L HN 0.256 nan 8.230 nan 0.000 0.450 101 L N -0.213 120.996 121.223 -0.023 0.000 2.012 101 L HA -0.170 4.170 4.340 0.000 0.000 0.210 101 L C 2.679 179.551 176.870 0.003 0.000 1.073 101 L CA 1.612 56.449 54.840 -0.004 0.000 0.748 101 L CB -1.181 40.906 42.059 0.047 0.000 0.891 101 L HN 0.311 nan 8.230 nan 0.000 0.431 102 G N -0.549 108.256 108.800 0.009 0.000 2.421 102 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 102 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 102 G C 1.484 176.391 174.900 0.011 0.000 1.171 102 G CA 0.916 46.023 45.100 0.012 0.000 0.775 102 G HN 0.483 nan 8.290 nan 0.000 0.543 103 E N -0.303 119.904 120.200 0.012 0.000 2.106 103 E HA 0.011 4.361 4.350 0.000 0.000 0.192 103 E C 2.181 178.794 176.600 0.021 0.000 0.984 103 E CA 0.706 57.119 56.400 0.022 0.000 0.806 103 E CB -0.102 29.621 29.700 0.038 0.000 0.750 103 E HN 0.479 nan 8.360 nan 0.000 0.458 104 L N 0.061 121.289 121.223 0.008 0.000 2.717 104 L HA 0.217 4.557 4.340 0.000 0.000 0.239 104 L C 0.312 177.172 176.870 -0.017 0.000 1.086 104 L CA -0.467 54.376 54.840 0.005 0.000 0.897 104 L CB 0.630 42.693 42.059 0.008 0.000 1.214 104 L HN 0.099 nan 8.230 nan 0.000 0.508 105 L N 0.840 122.048 121.223 -0.026 0.000 2.515 105 L HA 0.084 4.424 4.340 0.000 0.000 0.281 105 L C 0.963 177.820 176.870 -0.021 0.000 1.131 105 L CA 0.498 55.315 54.840 -0.040 0.000 0.905 105 L CB 0.967 43.004 42.059 -0.038 0.000 1.246 105 L HN -0.154 nan 8.230 nan 0.000 0.463 106 V N 2.738 122.638 119.914 -0.024 0.000 2.346 106 V HA 0.042 4.162 4.120 0.000 0.000 0.244 106 V C 0.968 177.055 176.094 -0.012 0.000 1.037 106 V CA 1.390 63.682 62.300 -0.014 0.000 1.029 106 V CB -0.409 31.406 31.823 -0.013 0.000 0.663 106 V HN 0.938 nan 8.190 nan 0.000 0.454 107 S N -1.242 114.447 115.700 -0.020 0.000 2.587 107 S HA 0.564 5.034 4.470 0.000 0.000 0.269 107 S C -0.642 173.946 174.600 -0.020 0.000 1.154 107 S CA -0.125 58.068 58.200 -0.012 0.000 0.824 107 S CB 2.095 65.290 63.200 -0.008 0.000 1.118 107 S HN 0.437 nan 8.310 nan 0.000 0.462 108 T N -0.981 113.571 114.554 -0.003 0.000 2.908 108 T HA 0.855 5.206 4.350 0.000 0.000 0.290 108 T C -1.255 173.451 174.700 0.010 0.000 1.034 108 T CA -0.389 61.712 62.100 0.003 0.000 1.010 108 T CB 1.886 70.780 68.868 0.043 0.000 1.068 108 T HN 0.751 nan 8.240 nan 0.000 0.481 109 D N -0.652 119.754 120.400 0.010 0.000 2.692 109 D HA 0.447 5.087 4.640 0.000 0.000 0.303 109 D C -1.833 174.479 176.300 0.019 0.000 1.278 109 D CA -0.152 53.856 54.000 0.013 0.000 0.852 109 D CB 2.518 43.320 40.800 0.003 0.000 1.375 109 D HN 0.913 nan 8.370 nan 0.000 0.453 110 D N -1.229 119.182 120.400 0.017 0.000 2.622 110 D HA 0.481 5.121 4.640 0.000 0.000 0.255 110 D C -1.494 174.814 176.300 0.013 0.000 1.246 110 D CA -0.434 53.578 54.000 0.021 0.000 0.795 110 D CB 1.647 42.465 40.800 0.029 0.000 1.369 110 D HN 0.176 nan 8.370 nan 0.000 0.425 111 S N -0.217 115.491 115.700 0.013 0.000 2.605 111 S HA 0.548 5.018 4.470 0.000 0.000 0.279 111 S C 0.438 175.044 174.600 0.010 0.000 1.166 111 S CA 0.818 59.024 58.200 0.010 0.000 0.975 111 S CB 0.644 63.848 63.200 0.006 0.000 1.111 111 S HN 1.418 nan 8.310 nan 0.000 0.465 112 G N 5.186 113.992 108.800 0.009 0.000 2.622 112 G HA2 -0.368 3.592 3.960 0.000 0.000 0.307 112 G HA3 -0.368 3.592 3.960 0.000 0.000 0.307 112 G C 0.412 175.318 174.900 0.011 0.000 1.226 112 G CA 0.745 45.850 45.100 0.009 0.000 0.997 112 G HN 1.511 nan 8.290 nan 0.000 0.551 113 N N 1.293 119.999 118.700 0.011 0.000 2.362 113 N HA 0.249 4.989 4.740 0.000 0.000 0.211 113 N C 0.287 175.810 175.510 0.020 0.000 1.170 113 N CA 0.328 53.387 53.050 0.014 0.000 0.828 113 N CB -0.109 38.385 38.487 0.011 0.000 1.034 113 N HN 0.621 nan 8.380 nan 0.000 0.475 114 L N 0.390 121.626 121.223 0.021 0.000 2.356 114 L HA 0.680 5.020 4.340 0.000 0.000 0.277 114 L C -0.319 176.571 176.870 0.033 0.000 0.996 114 L CA -1.144 53.711 54.840 0.024 0.000 0.822 114 L CB 1.901 43.967 42.059 0.012 0.000 1.256 114 L HN -0.002 nan 8.230 nan 0.000 0.413 115 A N 3.572 126.423 122.820 0.052 0.000 2.301 115 A HA 0.727 5.047 4.320 0.000 0.000 0.312 115 A C -0.486 177.104 177.584 0.009 0.000 1.182 115 A CA -0.435 51.639 52.037 0.061 0.000 0.826 115 A CB 1.183 20.276 19.000 0.156 0.000 1.134 115 A HN 0.420 nan 8.150 nan 0.000 0.501 116 V N 4.157 124.067 119.914 -0.007 0.000 2.357 116 V HA 0.362 4.482 4.120 0.000 0.000 0.284 116 V C -0.305 175.751 176.094 -0.063 0.000 1.018 116 V CA -0.199 62.080 62.300 -0.036 0.000 0.841 116 V CB 0.885 32.696 31.823 -0.021 0.000 0.991 116 V HN 0.729 nan 8.190 nan 0.000 0.437 117 L N 5.670 126.826 121.223 -0.111 0.000 2.329 117 L HA 0.710 5.050 4.340 0.000 0.000 0.279 117 L C -0.098 176.709 176.870 -0.105 0.000 1.014 117 L CA -0.825 53.927 54.840 -0.146 0.000 0.814 117 L CB 1.818 43.712 42.059 -0.276 0.000 1.257 117 L HN 0.466 nan 8.230 nan 0.000 0.424 118 R N 1.502 121.955 120.500 -0.078 0.000 2.532 118 R HA 0.682 5.022 4.340 0.000 0.000 0.295 118 R C -0.206 176.062 176.300 -0.052 0.000 0.968 118 R CA -0.473 55.594 56.100 -0.055 0.000 0.916 118 R CB 2.196 32.476 30.300 -0.034 0.000 1.124 118 R HN 0.808 nan 8.270 nan 0.000 0.463 119 T N -1.219 113.312 114.554 -0.039 0.000 2.887 119 T HA 0.614 4.965 4.350 0.000 0.000 0.292 119 T C -2.727 171.968 174.700 -0.008 0.000 1.087 119 T CA -2.316 59.769 62.100 -0.025 0.000 1.009 119 T CB 2.123 70.978 68.868 -0.022 0.000 1.203 119 T HN 0.146 nan 8.240 nan 0.000 0.518 120 P HA 0.292 nan 4.420 nan 0.000 0.269 120 P C -2.617 174.690 177.300 0.012 0.000 1.217 120 P CA -1.033 62.072 63.100 0.009 0.000 0.783 120 P CB -0.819 30.890 31.700 0.016 0.000 0.898 121 P HA 0.041 nan 4.420 nan 0.000 0.262 121 P C 0.969 178.281 177.300 0.020 0.000 1.182 121 P CA 1.416 64.524 63.100 0.013 0.000 0.761 121 P CB -0.098 31.607 31.700 0.009 0.000 0.795 122 G N 2.829 111.648 108.800 0.030 0.000 2.195 122 G HA2 -0.268 3.693 3.960 0.000 0.000 0.246 122 G HA3 -0.268 3.693 3.960 0.000 0.000 0.246 122 G C 0.849 175.787 174.900 0.063 0.000 0.984 122 G CA 0.222 45.347 45.100 0.041 0.000 0.633 122 G HN 0.712 nan 8.290 nan 0.000 0.525 123 A N -0.025 122.832 122.820 0.063 0.000 2.348 123 A HA 0.789 5.109 4.320 0.000 0.000 0.224 123 A C 2.400 180.044 177.584 0.099 0.000 1.227 123 A CA 1.486 53.582 52.037 0.098 0.000 0.885 123 A CB -0.307 18.746 19.000 0.088 0.000 0.933 123 A HN 1.656 nan 8.150 nan 0.000 0.506 124 A N -0.267 122.584 122.820 0.052 0.000 1.883 124 A HA -0.219 4.101 4.320 0.000 0.000 0.217 124 A C 2.015 179.576 177.584 -0.039 0.000 1.186 124 A CA 1.675 53.698 52.037 -0.024 0.000 0.624 124 A CB -0.968 17.990 19.000 -0.070 0.000 0.822 124 A HN 0.623 nan 8.150 nan 0.000 0.444 125 H N -2.681 116.416 119.070 0.045 0.000 2.387 125 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 125 H C 1.959 177.355 175.328 0.112 0.000 1.099 125 H CA 2.020 58.103 56.048 0.059 0.000 1.315 125 H CB -0.284 29.510 29.762 0.054 0.000 1.380 125 H HN 0.769 nan 8.280 nan 0.000 0.513 126 Y N 0.393 120.744 120.300 0.086 0.000 2.163 126 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 126 Y C 2.609 178.516 175.900 0.012 0.000 1.136 126 Y CA 0.565 58.692 58.100 0.045 0.000 1.147 126 Y CB -0.070 38.409 38.460 0.031 0.000 0.987 126 Y HN 0.059 nan 8.280 nan 0.000 0.509 127 L N 0.906 122.100 121.223 -0.049 0.000 2.012 127 L HA -0.177 4.163 4.340 0.000 0.000 0.210 127 L C 2.493 179.279 176.870 -0.140 0.000 1.073 127 L CA 2.197 56.942 54.840 -0.159 0.000 0.748 127 L CB -1.387 40.600 42.059 -0.119 0.000 0.891 127 L HN 0.278 nan 8.230 nan 0.000 0.431 128 A N -1.586 121.170 122.820 -0.107 0.000 1.940 128 A HA -0.270 4.050 4.320 0.000 0.000 0.219 128 A C 2.538 180.092 177.584 -0.051 0.000 1.176 128 A CA 2.088 54.064 52.037 -0.102 0.000 0.631 128 A CB -1.224 17.689 19.000 -0.146 0.000 0.814 128 A HN 0.575 nan 8.150 nan 0.000 0.446 129 S N -0.367 115.323 115.700 -0.017 0.000 2.365 129 S HA -0.129 4.341 4.470 0.000 0.000 0.225 129 S C 2.167 176.748 174.600 -0.032 0.000 1.039 129 S CA 1.856 60.062 58.200 0.010 0.000 1.033 129 S CB -0.504 62.737 63.200 0.068 0.000 0.887 129 S HN 0.892 nan 8.310 nan 0.000 0.447 130 A N 1.036 123.797 122.820 -0.099 0.000 1.930 130 A HA 0.060 4.380 4.320 0.000 0.000 0.217 130 A C 2.131 179.696 177.584 -0.031 0.000 1.175 130 A CA 1.372 53.352 52.037 -0.094 0.000 0.627 130 A CB -0.701 18.197 19.000 -0.171 0.000 0.815 130 A HN 0.635 nan 8.150 nan 0.000 0.443 131 I N -0.034 120.525 120.570 -0.018 0.000 2.179 131 I HA -0.244 3.926 4.170 0.000 0.000 0.242 131 I C 1.861 178.004 176.117 0.044 0.000 1.088 131 I CA 1.491 62.821 61.300 0.050 0.000 1.357 131 I CB -0.473 37.555 38.000 0.047 0.000 1.051 131 I HN 0.246 nan 8.210 nan 0.000 0.409 132 D N 0.843 121.255 120.400 0.019 0.000 2.117 132 D HA -0.157 4.483 4.640 0.000 0.000 0.197 132 D C 2.333 178.645 176.300 0.020 0.000 0.987 132 D CA 1.249 55.262 54.000 0.022 0.000 0.829 132 D CB -0.256 40.556 40.800 0.020 0.000 0.961 132 D HN 0.329 nan 8.370 nan 0.000 0.460 133 R N 0.592 121.099 120.500 0.012 0.000 2.115 133 R HA 0.061 4.401 4.340 0.000 0.000 0.230 133 R C 2.232 178.537 176.300 0.010 0.000 1.111 133 R CA 0.924 57.030 56.100 0.010 0.000 0.976 133 R CB -0.164 30.139 30.300 0.005 0.000 0.870 133 R HN 0.073 nan 8.270 nan 0.000 0.445 134 A N 1.422 124.250 122.820 0.013 0.000 2.019 134 A HA 0.092 4.412 4.320 0.000 0.000 0.219 134 A C 1.300 178.891 177.584 0.011 0.000 1.164 134 A CA 0.874 52.919 52.037 0.014 0.000 0.644 134 A CB -0.284 18.732 19.000 0.026 0.000 0.805 134 A HN 0.360 nan 8.150 nan 0.000 0.449 135 A N -1.457 121.373 122.820 0.016 0.000 2.466 135 A HA -0.130 4.190 4.320 0.000 0.000 0.295 135 A C 0.123 177.709 177.584 0.003 0.000 1.465 135 A CA 0.795 52.839 52.037 0.012 0.000 0.744 135 A CB -2.396 16.609 19.000 0.008 0.000 1.098 135 A HN 0.584 nan 8.150 nan 0.000 0.402 136 L N 0.042 121.267 121.223 0.003 0.000 2.416 136 L HA 0.214 4.554 4.340 0.000 0.000 0.272 136 L C -0.679 176.180 176.870 -0.018 0.000 1.161 136 L CA -1.533 53.295 54.840 -0.020 0.000 0.845 136 L CB 0.368 42.401 42.059 -0.043 0.000 1.119 136 L HN 0.228 nan 8.230 nan 0.000 0.464 137 P HA -0.145 nan 4.420 nan 0.000 0.218 137 P C 0.759 178.047 177.300 -0.019 0.000 1.149 137 P CA 1.011 64.099 63.100 -0.019 0.000 0.817 137 P CB 0.213 31.899 31.700 -0.024 0.000 0.785 138 Q N -0.955 118.827 119.800 -0.031 0.000 2.280 138 Q HA 0.152 4.492 4.340 0.000 0.000 0.201 138 Q C -0.118 175.874 176.000 -0.013 0.000 0.890 138 Q CA 0.011 55.797 55.803 -0.027 0.000 0.947 138 Q CB 0.210 28.922 28.738 -0.044 0.000 1.081 138 Q HN 0.147 nan 8.270 nan 0.000 0.502 139 V N 0.987 120.900 119.914 -0.001 0.000 2.370 139 V HA 0.135 4.256 4.120 0.000 0.000 0.283 139 V C 1.356 177.465 176.094 0.024 0.000 1.023 139 V CA -0.158 62.160 62.300 0.029 0.000 0.857 139 V CB 1.742 33.601 31.823 0.061 0.000 0.985 139 V HN -0.078 nan 8.190 nan 0.000 0.443 140 V N 3.992 123.921 119.914 0.025 0.000 2.488 140 V HA 0.314 4.434 4.120 0.000 0.000 0.246 140 V C 1.137 177.244 176.094 0.021 0.000 1.046 140 V CA 1.773 64.084 62.300 0.018 0.000 1.053 140 V CB -0.373 31.459 31.823 0.015 0.000 0.679 140 V HN 1.038 nan 8.190 nan 0.000 0.458 141 G N -0.842 107.974 108.800 0.026 0.000 2.328 141 G HA2 0.493 4.453 3.960 0.000 0.000 0.295 141 G HA3 0.493 4.453 3.960 0.000 0.000 0.295 141 G C -0.886 174.025 174.900 0.019 0.000 1.413 141 G CA 0.114 45.228 45.100 0.022 0.000 0.817 141 G HN 0.274 nan 8.290 nan 0.000 0.546 142 T N -1.813 112.744 114.554 0.004 0.000 2.900 142 T HA 0.782 5.132 4.350 0.000 0.000 0.295 142 T C -0.737 173.941 174.700 -0.036 0.000 1.044 142 T CA -0.788 61.300 62.100 -0.020 0.000 0.995 142 T CB 1.912 70.756 68.868 -0.040 0.000 1.072 142 T HN 0.671 nan 8.240 nan 0.000 0.473 143 I N 1.811 122.347 120.570 -0.057 0.000 2.466 143 I HA 0.581 4.751 4.170 0.000 0.000 0.289 143 I C 0.067 176.097 176.117 -0.146 0.000 1.026 143 I CA -1.111 60.144 61.300 -0.075 0.000 1.078 143 I CB 1.690 39.669 38.000 -0.035 0.000 1.249 143 I HN 1.008 nan 8.210 nan 0.000 0.429 144 A N 4.517 127.166 122.820 -0.286 0.000 2.305 144 A HA 0.804 5.124 4.320 0.000 0.000 0.322 144 A C 0.384 177.796 177.584 -0.287 0.000 1.187 144 A CA -0.153 51.628 52.037 -0.427 0.000 0.825 144 A CB 1.303 19.755 19.000 -0.913 0.000 1.164 144 A HN 0.875 nan 8.150 nan 0.000 0.498 145 G N 0.325 109.046 108.800 -0.132 0.000 3.387 145 G HA2 0.319 4.279 3.960 0.000 0.000 0.195 145 G HA3 0.319 4.279 3.960 0.000 0.000 0.195 145 G C 0.442 175.370 174.900 0.048 0.000 1.853 145 G CA 0.975 46.070 45.100 -0.008 0.000 0.879 145 G HN 0.648 nan 8.290 nan 0.000 0.651 146 D N -1.306 119.115 120.400 0.034 0.000 2.615 146 D HA 0.054 4.694 4.640 0.000 0.000 0.259 146 D C 1.102 177.417 176.300 0.025 0.000 0.999 146 D CA 1.089 55.118 54.000 0.049 0.000 0.938 146 D CB 0.414 41.236 40.800 0.036 0.000 1.121 146 D HN 0.292 nan 8.370 nan 0.000 0.487 147 D N -1.402 118.999 120.400 0.002 0.000 2.539 147 D HA 0.163 4.803 4.640 0.000 0.000 0.232 147 D C -0.620 175.663 176.300 -0.029 0.000 1.256 147 D CA -0.071 53.924 54.000 -0.008 0.000 0.810 147 D CB 0.386 41.184 40.800 -0.003 0.000 1.090 147 D HN -0.088 nan 8.370 nan 0.000 0.519 148 T N 0.533 115.062 114.554 -0.041 0.000 2.916 148 T HA 0.580 4.930 4.350 0.000 0.000 0.298 148 T C -0.528 174.120 174.700 -0.086 0.000 1.031 148 T CA -0.517 61.549 62.100 -0.057 0.000 0.993 148 T CB 1.873 70.717 68.868 -0.040 0.000 1.045 148 T HN 0.014 nan 8.240 nan 0.000 0.454 149 I N 2.882 123.387 120.570 -0.108 0.000 2.436 149 I HA 0.416 4.586 4.170 0.000 0.000 0.289 149 I C -0.537 175.518 176.117 -0.104 0.000 1.010 149 I CA -0.892 60.330 61.300 -0.130 0.000 1.098 149 I CB 1.666 39.561 38.000 -0.175 0.000 1.266 149 I HN 0.332 nan 8.210 nan 0.000 0.434 150 L N 6.652 127.828 121.223 -0.079 0.000 2.276 150 L HA 0.468 4.808 4.340 0.000 0.000 0.286 150 L C -0.572 176.273 176.870 -0.042 0.000 1.061 150 L CA -0.744 54.067 54.840 -0.049 0.000 0.807 150 L CB 1.343 43.384 42.059 -0.030 0.000 1.177 150 L HN 0.306 nan 8.230 nan 0.000 0.429 151 V N 4.606 124.511 119.914 -0.016 0.000 2.384 151 V HA 0.281 4.401 4.120 0.000 0.000 0.287 151 V C 0.123 176.249 176.094 0.052 0.000 1.020 151 V CA -0.690 61.629 62.300 0.032 0.000 0.850 151 V CB 1.920 33.801 31.823 0.098 0.000 0.987 151 V HN 0.394 nan 8.190 nan 0.000 0.436 152 V N 4.678 124.617 119.914 0.042 0.000 2.385 152 V HA 0.572 4.692 4.120 0.000 0.000 0.269 152 V C 0.803 176.920 176.094 0.038 0.000 1.043 152 V CA -0.332 61.987 62.300 0.032 0.000 0.906 152 V CB 1.331 33.166 31.823 0.020 0.000 0.995 152 V HN 0.991 nan 8.190 nan 0.000 0.467 153 A N 5.688 128.529 122.820 0.034 0.000 2.401 153 A HA 0.501 4.821 4.320 0.000 0.000 0.259 153 A C 0.415 178.007 177.584 0.014 0.000 1.103 153 A CA -0.381 51.671 52.037 0.026 0.000 0.789 153 A CB 0.157 19.170 19.000 0.022 0.000 1.035 153 A HN 0.859 nan 8.150 nan 0.000 0.491 154 R N 2.066 122.570 120.500 0.007 0.000 2.298 154 R HA 0.187 4.527 4.340 0.000 0.000 0.310 154 R C -0.451 175.849 176.300 -0.000 0.000 1.068 154 R CA -0.168 55.933 56.100 0.003 0.000 0.957 154 R CB 0.284 30.583 30.300 -0.001 0.000 1.003 154 R HN 0.833 nan 8.270 nan 0.000 0.454 155 E N 5.051 125.251 120.200 0.001 0.000 2.502 155 E HA -0.064 4.286 4.350 0.000 0.000 0.261 155 E C -1.524 175.074 176.600 -0.004 0.000 0.974 155 E CA -0.733 55.666 56.400 -0.001 0.000 0.936 155 E CB 0.610 30.310 29.700 0.000 0.000 0.926 155 E HN 0.511 nan 8.360 nan 0.000 0.459 156 P HA 0.029 nan 4.420 nan 0.000 0.266 156 P C -0.532 176.765 177.300 -0.005 0.000 1.381 156 P CA -0.113 62.984 63.100 -0.004 0.000 0.940 156 P CB 0.380 32.077 31.700 -0.005 0.000 1.435 157 T N 1.621 116.170 114.554 -0.008 0.000 2.934 157 T HA 0.175 4.525 4.350 0.000 0.000 0.306 157 T C 0.878 175.576 174.700 -0.003 0.000 1.042 157 T CA 0.591 62.685 62.100 -0.010 0.000 1.145 157 T CB 0.227 69.085 68.868 -0.016 0.000 0.982 157 T HN 0.299 nan 8.240 nan 0.000 0.544 158 T N 0.298 114.852 114.554 -0.001 0.000 2.927 158 T HA 0.520 4.870 4.350 0.000 0.000 0.281 158 T C 1.768 176.477 174.700 0.015 0.000 0.998 158 T CA -0.444 61.660 62.100 0.006 0.000 1.019 158 T CB 1.397 70.268 68.868 0.005 0.000 1.061 158 T HN 0.492 nan 8.240 nan 0.000 0.518 159 G N 0.167 108.981 108.800 0.023 0.000 2.422 159 G HA2 -0.010 3.950 3.960 0.000 0.000 0.218 159 G HA3 -0.010 3.950 3.960 0.000 0.000 0.218 159 G C 1.736 176.662 174.900 0.043 0.000 1.146 159 G CA 0.728 45.852 45.100 0.040 0.000 0.769 159 G HN 1.096 nan 8.290 nan 0.000 0.547 160 A N 0.430 123.267 122.820 0.028 0.000 1.908 160 A HA -0.125 4.195 4.320 0.000 0.000 0.218 160 A C 2.332 179.929 177.584 0.021 0.000 1.181 160 A CA 1.994 54.046 52.037 0.025 0.000 0.627 160 A CB -0.424 18.585 19.000 0.015 0.000 0.818 160 A HN 0.468 nan 8.150 nan 0.000 0.445 161 Q N -0.570 119.234 119.800 0.008 0.000 2.079 161 Q HA -0.051 4.289 4.340 0.000 0.000 0.200 161 Q C 2.124 178.106 176.000 -0.031 0.000 0.974 161 Q CA 1.263 57.059 55.803 -0.013 0.000 0.840 161 Q CB -0.284 28.441 28.738 -0.021 0.000 0.898 161 Q HN 0.674 nan 8.270 nan 0.000 0.430 162 L N 0.145 121.361 121.223 -0.011 0.000 2.017 162 L HA -0.212 4.128 4.340 0.000 0.000 0.208 162 L C 2.562 179.470 176.870 0.065 0.000 1.073 162 L CA 1.032 55.852 54.840 -0.033 0.000 0.745 162 L CB -0.740 41.372 42.059 0.089 0.000 0.894 162 L HN 0.245 nan 8.230 nan 0.000 0.432 163 A N 0.430 123.349 122.820 0.164 0.000 1.892 163 A HA -0.222 4.099 4.320 0.000 0.000 0.218 163 A C 2.368 180.031 177.584 0.132 0.000 1.188 163 A CA 2.111 54.271 52.037 0.205 0.000 0.631 163 A CB -1.400 17.668 19.000 0.114 0.000 0.822 163 A HN 0.486 nan 8.150 nan 0.000 0.447 164 G N -0.997 107.832 108.800 0.049 0.000 2.422 164 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 164 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 164 G C 1.623 176.514 174.900 -0.016 0.000 1.146 164 G CA 1.200 46.311 45.100 0.018 0.000 0.769 164 G HN 0.537 nan 8.290 nan 0.000 0.547 165 M N -0.463 119.082 119.600 -0.092 0.000 2.117 165 M HA 0.006 4.486 4.480 0.000 0.000 0.262 165 M C 2.301 178.483 176.300 -0.197 0.000 1.065 165 M CA 1.459 56.641 55.300 -0.198 0.000 1.114 165 M CB -0.295 32.104 32.600 -0.336 0.000 1.361 165 M HN 0.253 nan 8.290 nan 0.000 0.408 166 F N 0.977 120.919 119.950 -0.014 0.000 2.171 166 F HA -0.196 4.331 4.527 0.000 0.000 0.300 166 F C 2.517 178.309 175.800 -0.014 0.000 1.090 166 F CA 1.046 59.037 58.000 -0.016 0.000 1.293 166 F CB -0.412 38.577 39.000 -0.018 0.000 1.013 166 F HN 0.199 nan 8.300 nan 0.000 0.486 167 E N 0.247 120.539 120.200 0.153 0.000 2.153 167 E HA -0.166 4.184 4.350 0.000 0.000 0.194 167 E C 1.718 178.347 176.600 0.048 0.000 0.988 167 E CA 0.866 57.317 56.400 0.084 0.000 0.811 167 E CB -0.515 29.220 29.700 0.058 0.000 0.746 167 E HN 0.420 nan 8.360 nan 0.000 0.466 168 N N 0.364 119.078 118.700 0.024 0.000 2.216 168 N HA -0.090 4.650 4.740 0.000 0.000 0.183 168 N C 1.607 177.118 175.510 0.003 0.000 1.017 168 N CA 0.522 53.572 53.050 0.000 0.000 0.861 168 N CB -0.117 38.354 38.487 -0.027 0.000 0.986 168 N HN 0.086 nan 8.380 nan 0.000 0.428 169 L N 0.919 122.149 121.223 0.011 0.000 2.209 169 L HA 0.114 4.454 4.340 0.000 0.000 0.207 169 L C 1.402 178.293 176.870 0.035 0.000 1.094 169 L CA 0.625 55.475 54.840 0.016 0.000 0.790 169 L CB -0.914 41.158 42.059 0.022 0.000 0.932 169 L HN 0.157 nan 8.230 nan 0.000 0.447 170 R N 0.000 120.532 120.500 0.053 0.000 0.000 170 R HA 0.000 4.340 4.340 0.000 0.000 0.000 170 R CA 0.000 56.126 56.100 0.044 0.000 0.000 170 R CB 0.000 30.331 30.300 0.051 0.000 0.000 170 R HN 0.000 nan 8.270 nan 0.000 0.000