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 2qd7_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PANIIGRNLL TQIGATLNF 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.309 177.300 0.016 0.000 1.155 101 P CA 0.000 63.120 63.100 0.033 0.000 0.800 101 P CB 0.000 31.724 31.700 0.039 0.000 0.726 102 Q N 0.720 120.535 119.800 0.025 0.000 2.296 102 Q HA 0.620 4.961 4.340 0.001 0.000 0.257 102 Q C -0.910 175.111 176.000 0.036 0.000 0.942 102 Q CA -0.463 55.357 55.803 0.028 0.000 0.939 102 Q CB 0.430 29.189 28.738 0.036 0.000 1.198 102 Q HN 0.355 nan 8.270 nan 0.000 0.429 103 I N 4.473 125.060 120.570 0.029 0.000 2.355 103 I HA 0.251 4.422 4.170 0.001 0.000 0.288 103 I C 0.508 176.648 176.117 0.039 0.000 0.999 103 I CA -0.754 60.566 61.300 0.035 0.000 1.163 103 I CB 1.577 39.585 38.000 0.014 0.000 1.316 103 I HN 0.696 nan 8.210 nan 0.000 0.454 104 T N 3.557 118.162 114.554 0.085 0.000 2.788 104 T HA 0.501 4.852 4.350 0.001 0.000 0.280 104 T C 0.419 175.138 174.700 0.032 0.000 0.984 104 T CA -0.543 61.611 62.100 0.090 0.000 0.972 104 T CB 1.442 70.503 68.868 0.322 0.000 1.039 104 T HN 0.503 nan 8.240 nan 0.000 0.530 105 L N -0.396 120.749 121.223 -0.130 0.000 3.122 105 L HA 0.279 4.619 4.340 0.001 0.000 0.274 105 L C 1.521 178.270 176.870 -0.201 0.000 1.222 105 L CA -0.571 54.162 54.840 -0.179 0.000 1.028 105 L CB 0.068 41.974 42.059 -0.255 0.000 1.386 105 L HN 0.717 nan 8.230 nan 0.000 0.578 106 W N 2.337 123.633 121.300 -0.006 0.000 2.425 106 W HA -0.051 4.611 4.660 0.002 0.000 0.277 106 W C 1.128 177.642 176.519 -0.008 0.000 1.231 106 W CA 0.740 58.081 57.345 -0.007 0.000 1.248 106 W CB 0.105 29.562 29.460 -0.005 0.000 1.117 106 W HN 0.245 nan 8.180 nan 0.000 0.568 107 K N -0.104 120.397 120.400 0.170 0.000 2.295 107 K HA 0.521 4.842 4.320 0.001 0.000 0.239 107 K C 0.036 176.661 176.600 0.041 0.000 0.991 107 K CA -0.931 55.411 56.287 0.093 0.000 0.845 107 K CB 1.333 33.887 32.500 0.089 0.000 1.197 107 K HN -0.300 nan 8.250 nan 0.000 0.441 108 R N 1.417 121.931 120.500 0.024 0.000 2.538 108 R HA 0.046 4.386 4.340 0.001 0.000 0.282 108 R C -1.894 174.410 176.300 0.007 0.000 1.009 108 R CA -1.133 54.970 56.100 0.005 0.000 1.063 108 R CB 0.007 30.308 30.300 0.002 0.000 0.945 108 R HN 0.494 nan 8.270 nan 0.000 0.414 109 P HA 0.064 nan 4.420 nan 0.000 0.237 109 P C -0.701 176.598 177.300 -0.002 0.000 1.788 109 P CA 0.196 63.295 63.100 -0.001 0.000 1.061 109 P CB 0.093 31.785 31.700 -0.013 0.000 1.967 110 L N 2.993 124.218 121.223 0.005 0.000 2.326 110 L HA 0.488 4.829 4.340 0.001 0.000 0.278 110 L C 0.910 177.784 176.870 0.007 0.000 1.092 110 L CA -0.754 54.088 54.840 0.004 0.000 0.810 110 L CB 1.495 43.557 42.059 0.005 0.000 1.153 110 L HN 0.116 nan 8.230 nan 0.000 0.439 111 V N -0.779 119.138 119.914 0.006 0.000 3.160 111 V HA 0.612 4.732 4.120 0.001 0.000 0.310 111 V C -0.170 175.929 176.094 0.009 0.000 1.181 111 V CA -0.668 61.639 62.300 0.011 0.000 1.047 111 V CB 1.936 33.767 31.823 0.013 0.000 1.068 111 V HN 0.632 nan 8.190 nan 0.000 0.441 112 T N 3.905 118.467 114.554 0.013 0.000 2.806 112 T HA 0.683 5.034 4.350 0.001 0.000 0.290 112 T C 0.007 174.715 174.700 0.012 0.000 0.966 112 T CA 0.060 62.165 62.100 0.010 0.000 1.060 112 T CB 0.612 69.486 68.868 0.010 0.000 0.927 112 T HN 0.942 nan 8.240 nan 0.000 0.485 113 I N -0.195 120.378 120.570 0.005 0.000 2.797 113 I HA 0.774 4.945 4.170 0.001 0.000 0.307 113 I C -0.572 175.544 176.117 -0.002 0.000 1.033 113 I CA -1.253 60.049 61.300 0.004 0.000 1.071 113 I CB 2.053 40.052 38.000 -0.001 0.000 1.255 113 I HN 0.368 nan 8.210 nan 0.000 0.445 114 K N 4.971 125.369 120.400 -0.003 0.000 2.413 114 K HA 0.667 4.988 4.320 0.001 0.000 0.257 114 K C -1.834 174.756 176.600 -0.017 0.000 0.946 114 K CA -0.675 55.606 56.287 -0.010 0.000 0.823 114 K CB 2.052 34.548 32.500 -0.006 0.000 1.109 114 K HN 0.828 nan 8.250 nan 0.000 0.427 115 I N 2.969 123.521 120.570 -0.029 0.000 2.607 115 I HA 0.360 4.531 4.170 0.001 0.000 0.290 115 I C 0.429 176.513 176.117 -0.055 0.000 1.129 115 I CA 0.103 61.377 61.300 -0.045 0.000 1.042 115 I CB 1.738 39.703 38.000 -0.058 0.000 1.242 115 I HN 0.906 nan 8.210 nan 0.000 0.421 116 G N 4.471 113.236 108.800 -0.058 0.000 2.187 116 G HA2 -0.202 3.758 3.960 0.001 0.000 0.261 116 G HA3 -0.202 3.758 3.960 0.001 0.000 0.261 116 G C 1.073 175.952 174.900 -0.034 0.000 1.000 116 G CA 0.486 45.553 45.100 -0.056 0.000 0.718 116 G HN 2.065 nan 8.290 nan 0.000 0.519 117 G N -1.539 107.246 108.800 -0.025 0.000 2.179 117 G HA2 -0.247 3.714 3.960 0.001 0.000 0.260 117 G HA3 -0.247 3.714 3.960 0.001 0.000 0.260 117 G C 0.219 175.108 174.900 -0.018 0.000 0.977 117 G CA 1.444 46.534 45.100 -0.017 0.000 0.641 117 G HN 1.558 nan 8.290 nan 0.000 0.533 118 Q N 0.037 119.823 119.800 -0.024 0.000 2.282 118 Q HA 0.687 5.028 4.340 0.001 0.000 0.260 118 Q C 0.272 176.260 176.000 -0.020 0.000 0.964 118 Q CA -0.952 54.838 55.803 -0.022 0.000 0.880 118 Q CB 0.798 29.520 28.738 -0.028 0.000 1.286 118 Q HN 0.356 nan 8.270 nan 0.000 0.445 119 L N 3.650 124.864 121.223 -0.015 0.000 2.349 119 L HA 0.439 4.780 4.340 0.001 0.000 0.275 119 L C -0.104 176.758 176.870 -0.014 0.000 1.115 119 L CA 0.012 54.845 54.840 -0.012 0.000 0.820 119 L CB 0.641 42.696 42.059 -0.007 0.000 1.135 119 L HN 0.594 nan 8.230 nan 0.000 0.445 120 K N 2.042 122.435 120.400 -0.013 0.000 2.512 120 K HA 0.378 4.699 4.320 0.001 0.000 0.263 120 K C -1.219 175.375 176.600 -0.009 0.000 0.966 120 K CA -0.908 55.371 56.287 -0.014 0.000 0.851 120 K CB 2.753 35.240 32.500 -0.021 0.000 1.395 120 K HN 0.468 nan 8.250 nan 0.000 0.440 121 E N 0.884 121.078 120.200 -0.009 0.000 2.249 121 E HA 0.544 4.895 4.350 0.001 0.000 0.280 121 E C -1.466 175.129 176.600 -0.008 0.000 1.016 121 E CA -0.498 55.898 56.400 -0.006 0.000 0.830 121 E CB 1.303 31.001 29.700 -0.005 0.000 1.081 121 E HN 0.617 nan 8.360 nan 0.000 0.395 122 A N 3.749 126.565 122.820 -0.007 0.000 2.556 122 A HA 0.507 4.828 4.320 0.001 0.000 0.294 122 A C -1.809 175.770 177.584 -0.008 0.000 1.091 122 A CA -0.779 51.253 52.037 -0.009 0.000 0.704 122 A CB 1.339 20.333 19.000 -0.010 0.000 1.300 122 A HN 0.549 nan 8.150 nan 0.000 0.406 123 L N 1.509 122.725 121.223 -0.012 0.000 2.264 123 L HA 0.551 4.892 4.340 0.001 0.000 0.289 123 L C -0.717 176.143 176.870 -0.016 0.000 1.044 123 L CA -0.275 54.557 54.840 -0.013 0.000 0.807 123 L CB 0.689 42.739 42.059 -0.016 0.000 1.192 123 L HN 0.587 nan 8.230 nan 0.000 0.425 124 L N 5.015 126.228 121.223 -0.017 0.000 2.433 124 L HA 0.252 4.593 4.340 0.001 0.000 0.275 124 L C -0.341 176.514 176.870 -0.025 0.000 1.128 124 L CA 0.087 54.915 54.840 -0.021 0.000 0.875 124 L CB 0.244 42.289 42.059 -0.023 0.000 1.171 124 L HN 0.596 nan 8.230 nan 0.000 0.463 125 D N 1.918 122.304 120.400 -0.025 0.000 2.408 125 D HA 0.095 4.736 4.640 0.001 0.000 0.261 125 D C 1.139 177.423 176.300 -0.027 0.000 1.190 125 D CA -0.369 53.614 54.000 -0.027 0.000 0.910 125 D CB 1.283 42.067 40.800 -0.026 0.000 1.097 125 D HN 0.589 nan 8.370 nan 0.000 0.522 126 T N -0.584 113.953 114.554 -0.029 0.000 3.007 126 T HA 0.009 4.359 4.350 0.001 0.000 0.270 126 T C 1.729 176.413 174.700 -0.026 0.000 1.107 126 T CA 0.741 62.826 62.100 -0.025 0.000 1.118 126 T CB 0.052 68.905 68.868 -0.026 0.000 0.889 126 T HN 0.280 nan 8.240 nan 0.000 0.506 127 G N 0.675 109.456 108.800 -0.032 0.000 2.920 127 G HA2 0.482 4.443 3.960 0.001 0.000 0.208 127 G HA3 0.482 4.443 3.960 0.001 0.000 0.208 127 G C 0.422 175.304 174.900 -0.031 0.000 1.159 127 G CA 0.017 45.097 45.100 -0.033 0.000 0.784 127 G HN 0.819 nan 8.290 nan 0.000 0.535 128 A N 0.383 123.186 122.820 -0.027 0.000 2.276 128 A HA 0.535 4.856 4.320 0.001 0.000 0.316 128 A C 0.673 178.247 177.584 -0.017 0.000 1.229 128 A CA -0.498 51.524 52.037 -0.025 0.000 0.851 128 A CB 0.891 19.876 19.000 -0.024 0.000 1.165 128 A HN 0.045 nan 8.150 nan 0.000 0.513 129 D N 0.899 121.291 120.400 -0.014 0.000 2.144 129 D HA -0.044 4.596 4.640 0.001 0.000 0.200 129 D C -0.050 176.250 176.300 0.000 0.000 0.978 129 D CA 1.580 55.577 54.000 -0.005 0.000 0.833 129 D CB 0.223 41.023 40.800 -0.001 0.000 0.961 129 D HN 0.614 nan 8.370 nan 0.000 0.470 130 D N -0.554 119.845 120.400 -0.001 0.000 2.419 130 D HA 0.254 4.895 4.640 0.001 0.000 0.234 130 D C -0.377 175.925 176.300 0.003 0.000 1.014 130 D CA -0.323 53.681 54.000 0.007 0.000 0.919 130 D CB 1.730 42.539 40.800 0.014 0.000 1.366 130 D HN -0.258 nan 8.370 nan 0.000 0.490 131 T N 0.644 115.204 114.554 0.010 0.000 2.771 131 T HA 0.436 4.787 4.350 0.001 0.000 0.291 131 T C -0.087 174.618 174.700 0.009 0.000 0.954 131 T CA -0.439 61.665 62.100 0.006 0.000 1.045 131 T CB 0.809 69.683 68.868 0.010 0.000 0.917 131 T HN 0.042 nan 8.240 nan 0.000 0.484 132 V N 5.441 125.355 119.914 -0.001 0.000 2.525 132 V HA 0.513 4.633 4.120 0.001 0.000 0.299 132 V C -0.665 175.423 176.094 -0.011 0.000 1.034 132 V CA -0.931 61.367 62.300 -0.002 0.000 0.863 132 V CB 1.634 33.452 31.823 -0.008 0.000 0.999 132 V HN 0.709 nan 8.190 nan 0.000 0.423 133 I N 3.412 123.974 120.570 -0.014 0.000 2.569 133 I HA 0.424 4.595 4.170 0.001 0.000 0.296 133 I C 0.576 176.674 176.117 -0.031 0.000 1.028 133 I CA -0.712 60.572 61.300 -0.027 0.000 1.082 133 I CB 2.182 40.158 38.000 -0.040 0.000 1.264 133 I HN 0.899 nan 8.210 nan 0.000 0.429 134 E N 4.494 124.675 120.200 -0.033 0.000 2.438 134 E HA 0.033 4.383 4.350 0.001 0.000 0.261 134 E C -0.593 175.980 176.600 -0.045 0.000 1.103 134 E CA -0.394 55.985 56.400 -0.034 0.000 0.959 134 E CB 0.486 30.168 29.700 -0.030 0.000 0.958 134 E HN 0.458 nan 8.360 nan 0.000 0.447 135 E N 1.505 121.678 120.200 -0.045 0.000 2.529 135 E HA 0.052 4.403 4.350 0.001 0.000 0.259 135 E C 0.021 176.587 176.600 -0.056 0.000 0.966 135 E CA 0.750 57.116 56.400 -0.056 0.000 0.937 135 E CB 0.229 29.898 29.700 -0.051 0.000 0.923 135 E HN 0.471 nan 8.360 nan 0.000 0.468 136 M N -0.984 118.574 119.600 -0.070 0.000 2.732 136 M HA 0.395 4.876 4.480 0.001 0.000 0.272 136 M C -1.222 175.033 176.300 -0.075 0.000 1.203 136 M CA -0.929 54.329 55.300 -0.069 0.000 0.841 136 M CB 1.788 34.339 32.600 -0.081 0.000 1.685 136 M HN 0.077 nan 8.290 nan 0.000 0.492 137 S N 1.851 117.518 115.700 -0.056 0.000 2.505 137 S HA 0.674 5.145 4.470 0.001 0.000 0.276 137 S C -0.891 173.662 174.600 -0.079 0.000 1.274 137 S CA -0.564 57.611 58.200 -0.040 0.000 1.053 137 S CB 0.653 63.846 63.200 -0.012 0.000 0.919 137 S HN 0.526 nan 8.310 nan 0.000 0.490 138 L N 5.954 127.119 121.223 -0.098 0.000 2.438 138 L HA 0.561 4.902 4.340 0.001 0.000 0.270 138 L C -2.736 174.098 176.870 -0.059 0.000 0.972 138 L CA -1.849 52.871 54.840 -0.200 0.000 0.831 138 L CB 1.397 43.104 42.059 -0.587 0.000 1.273 138 L HN 0.333 nan 8.230 nan 0.000 0.405 139 P HA 0.669 nan 4.420 nan 0.000 0.271 139 P C -0.495 176.882 177.300 0.129 0.000 1.220 139 P CA -0.011 63.133 63.100 0.073 0.000 0.768 139 P CB 0.969 32.693 31.700 0.040 0.000 0.848 140 G N 1.427 110.376 108.800 0.249 0.000 2.317 140 G HA2 0.040 4.000 3.960 0.001 0.000 0.445 140 G HA3 0.040 4.000 3.960 0.001 0.000 0.445 140 G C -1.229 173.901 174.900 0.383 0.000 1.486 140 G CA -1.145 44.142 45.100 0.311 0.000 0.991 140 G HN 0.465 nan 8.290 nan 0.000 0.660 141 R N -0.044 120.576 120.500 0.200 0.000 2.641 141 R HA 0.531 4.872 4.340 0.001 0.000 0.269 141 R C 0.204 176.490 176.300 -0.023 0.000 1.074 141 R CA 0.241 56.368 56.100 0.046 0.000 1.133 141 R CB 0.750 31.032 30.300 -0.030 0.000 1.029 141 R HN 0.710 nan 8.270 nan 0.000 0.488 142 W N 0.851 121.957 121.300 -0.323 0.000 3.083 142 W HA 0.489 5.149 4.660 0.001 0.000 0.333 142 W C -1.427 174.927 176.519 -0.275 0.000 1.217 142 W CA -1.144 55.880 57.345 -0.535 0.000 1.170 142 W CB 0.840 29.635 29.460 -1.108 0.000 1.437 142 W HN 0.485 nan 8.180 nan 0.000 0.557 143 K N 1.371 121.811 120.400 0.068 0.000 2.375 143 K HA 0.580 4.901 4.320 0.001 0.000 0.249 143 K C -2.891 173.865 176.600 0.261 0.000 0.942 143 K CA -1.965 54.332 56.287 0.017 0.000 0.806 143 K CB 2.538 35.023 32.500 -0.025 0.000 1.227 143 K HN -0.029 nan 8.250 nan 0.000 0.430 144 P HA 0.195 nan 4.420 nan 0.000 0.276 144 P C -1.047 176.335 177.300 0.137 0.000 1.235 144 P CA -0.274 62.986 63.100 0.267 0.000 0.772 144 P CB 0.762 32.591 31.700 0.215 0.000 0.871 145 K N 2.394 122.866 120.400 0.119 0.000 2.495 145 K HA 0.615 4.936 4.320 0.001 0.000 0.268 145 K C -0.328 176.328 176.600 0.093 0.000 1.008 145 K CA -0.770 55.571 56.287 0.090 0.000 0.882 145 K CB 1.749 34.302 32.500 0.087 0.000 1.443 145 K HN 0.404 nan 8.250 nan 0.000 0.447 146 M N 1.491 121.156 119.600 0.108 0.000 2.528 146 M HA 0.564 5.045 4.480 0.001 0.000 0.321 146 M C -0.488 175.950 176.300 0.228 0.000 1.153 146 M CA -0.841 54.560 55.300 0.169 0.000 0.951 146 M CB 1.493 34.191 32.600 0.163 0.000 1.705 146 M HN 0.669 nan 8.290 nan 0.000 0.451 147 I N 0.293 121.002 120.570 0.232 0.000 2.686 147 I HA 0.770 4.941 4.170 0.001 0.000 0.295 147 I C -0.337 175.702 176.117 -0.129 0.000 1.114 147 I CA -0.248 61.119 61.300 0.112 0.000 1.038 147 I CB 2.261 40.277 38.000 0.027 0.000 1.238 147 I HN 0.752 nan 8.210 nan 0.000 0.420 148 G N 3.489 111.973 108.800 -0.526 0.000 2.462 148 G HA2 0.732 4.692 3.960 0.001 0.000 0.319 148 G HA3 0.732 4.692 3.960 0.001 0.000 0.319 148 G C -0.479 174.147 174.900 -0.456 0.000 1.171 148 G CA -0.082 44.385 45.100 -1.055 0.000 0.920 148 G HN 0.976 nan 8.290 nan 0.000 0.499 149 G N -1.003 107.565 108.800 -0.387 0.000 2.976 149 G HA2 0.373 4.334 3.960 0.001 0.000 0.276 149 G HA3 0.373 4.334 3.960 0.001 0.000 0.276 149 G C 0.728 175.525 174.900 -0.173 0.000 1.207 149 G CA -0.314 44.659 45.100 -0.212 0.000 0.803 149 G HN 0.620 nan 8.290 nan 0.000 0.572 150 I N 0.396 120.901 120.570 -0.109 0.000 2.493 150 I HA 0.057 4.228 4.170 0.001 0.000 0.254 150 I C 2.058 178.135 176.117 -0.067 0.000 1.160 150 I CA 1.694 62.947 61.300 -0.078 0.000 1.445 150 I CB 0.141 38.107 38.000 -0.056 0.000 1.086 150 I HN 0.485 nan 8.210 nan 0.000 0.433 151 G N -0.224 108.534 108.800 -0.069 0.000 3.159 151 G HA2 0.500 4.461 3.960 0.001 0.000 0.232 151 G HA3 0.500 4.461 3.960 0.001 0.000 0.232 151 G C 0.447 175.327 174.900 -0.032 0.000 1.116 151 G CA 0.447 45.523 45.100 -0.041 0.000 0.767 151 G HN 0.633 nan 8.290 nan 0.000 0.547 152 G N -0.691 108.064 108.800 -0.076 0.000 2.270 152 G HA2 0.185 4.146 3.960 0.001 0.000 0.268 152 G HA3 0.185 4.146 3.960 0.001 0.000 0.268 152 G C -1.373 173.430 174.900 -0.162 0.000 1.312 152 G CA -1.116 43.972 45.100 -0.021 0.000 1.050 152 G HN 0.149 nan 8.290 nan 0.000 0.474 153 F N 0.851 120.802 119.950 0.001 0.000 2.458 153 F HA 0.803 5.330 4.527 0.000 0.000 0.330 153 F C 1.006 176.807 175.800 0.002 0.000 1.082 153 F CA -0.420 57.581 58.000 0.002 0.000 0.995 153 F CB 1.845 40.847 39.000 0.004 0.000 1.170 153 F HN 0.624 nan 8.300 nan 0.000 0.478 154 I N -0.955 119.713 120.570 0.164 0.000 2.892 154 I HA 0.600 4.771 4.170 0.001 0.000 0.306 154 I C -1.295 174.890 176.117 0.113 0.000 1.078 154 I CA -1.231 60.132 61.300 0.104 0.000 1.032 154 I CB 2.243 40.267 38.000 0.041 0.000 1.229 154 I HN 0.394 nan 8.210 nan 0.000 0.435 155 K N 3.184 123.628 120.400 0.073 0.000 2.205 155 K HA 0.609 4.930 4.320 0.001 0.000 0.279 155 K C -0.611 176.007 176.600 0.030 0.000 1.027 155 K CA -0.592 55.731 56.287 0.059 0.000 0.932 155 K CB 1.808 34.335 32.500 0.045 0.000 1.032 155 K HN 0.577 nan 8.250 nan 0.000 0.466 156 V N -0.408 119.526 119.914 0.033 0.000 3.130 156 V HA 0.547 4.668 4.120 0.001 0.000 0.310 156 V C -0.820 175.266 176.094 -0.014 0.000 1.158 156 V CA -1.393 60.909 62.300 0.003 0.000 1.029 156 V CB 1.905 33.746 31.823 0.030 0.000 1.057 156 V HN 0.667 nan 8.190 nan 0.000 0.436 157 R N 1.760 122.203 120.500 -0.095 0.000 2.221 157 R HA 0.441 4.781 4.340 0.001 0.000 0.327 157 R C -0.438 175.875 176.300 0.021 0.000 1.033 157 R CA -0.329 55.673 56.100 -0.162 0.000 0.887 157 R CB 1.387 31.301 30.300 -0.643 0.000 1.057 157 R HN 0.876 nan 8.270 nan 0.000 0.455 158 Q N 3.530 123.376 119.800 0.077 0.000 2.322 158 Q HA 0.164 4.505 4.340 0.001 0.000 0.256 158 Q C -1.409 174.623 176.000 0.054 0.000 0.960 158 Q CA -0.413 55.452 55.803 0.103 0.000 0.934 158 Q CB 0.657 29.451 28.738 0.093 0.000 1.200 158 Q HN 0.504 nan 8.270 nan 0.000 0.435 159 Y N 2.733 123.105 120.300 0.120 0.000 2.328 159 Y HA 0.291 4.841 4.550 0.001 0.000 0.337 159 Y C -0.296 175.650 175.900 0.078 0.000 0.966 159 Y CA -0.871 57.301 58.100 0.120 0.000 1.136 159 Y CB 1.369 39.887 38.460 0.096 0.000 1.170 159 Y HN 0.600 nan 8.280 nan 0.000 0.470 160 D N 1.915 122.431 120.400 0.193 0.000 2.253 160 D HA 0.138 4.778 4.640 0.001 0.000 0.249 160 D C -0.035 176.336 176.300 0.118 0.000 1.049 160 D CA -0.329 53.747 54.000 0.126 0.000 0.929 160 D CB 1.234 42.083 40.800 0.081 0.000 1.176 160 D HN 0.609 nan 8.370 nan 0.000 0.437 161 Q N 0.157 120.008 119.800 0.084 0.000 2.463 161 Q HA -0.171 4.170 4.340 0.001 0.000 0.299 161 Q C -0.928 175.111 176.000 0.066 0.000 1.353 161 Q CA 0.219 56.061 55.803 0.065 0.000 0.828 161 Q CB -0.616 28.155 28.738 0.056 0.000 1.157 161 Q HN 0.355 nan 8.270 nan 0.000 0.436 162 I N 1.621 122.231 120.570 0.067 0.000 2.365 162 I HA 0.235 4.406 4.170 0.001 0.000 0.291 162 I C 0.983 177.114 176.117 0.024 0.000 1.004 162 I CA -0.369 60.957 61.300 0.044 0.000 1.311 162 I CB 0.931 38.947 38.000 0.027 0.000 1.401 162 I HN 0.230 nan 8.210 nan 0.000 0.491 163 I N 7.247 127.826 120.570 0.015 0.000 2.533 163 I HA 0.216 4.387 4.170 0.001 0.000 0.284 163 I C 0.134 176.252 176.117 0.002 0.000 1.109 163 I CA 0.290 61.597 61.300 0.011 0.000 1.412 163 I CB 0.628 38.634 38.000 0.009 0.000 1.396 163 I HN 0.445 nan 8.210 nan 0.000 0.543 164 I N 6.398 126.972 120.570 0.007 0.000 2.607 164 I HA 0.335 4.506 4.170 0.001 0.000 0.290 164 I C -0.962 175.165 176.117 0.015 0.000 1.129 164 I CA -0.354 60.949 61.300 0.004 0.000 1.042 164 I CB 1.692 39.693 38.000 0.000 0.000 1.242 164 I HN 0.575 nan 8.210 nan 0.000 0.421 165 E N 7.734 127.943 120.200 0.015 0.000 2.175 165 E HA 0.526 4.877 4.350 0.001 0.000 0.278 165 E C -1.142 175.480 176.600 0.036 0.000 0.969 165 E CA -0.648 55.769 56.400 0.028 0.000 0.796 165 E CB 2.510 32.221 29.700 0.018 0.000 1.104 165 E HN 0.470 nan 8.360 nan 0.000 0.395 166 I N 2.176 122.784 120.570 0.065 0.000 2.420 166 I HA 0.283 4.454 4.170 0.001 0.000 0.282 166 I C 0.236 176.416 176.117 0.106 0.000 1.019 166 I CA -0.449 60.887 61.300 0.061 0.000 1.130 166 I CB 1.554 39.578 38.000 0.039 0.000 1.262 166 I HN 0.740 nan 8.210 nan 0.000 0.454 167 A N 4.699 127.567 122.820 0.082 0.000 2.783 167 A HA -0.105 4.215 4.320 0.001 0.000 0.292 167 A C 1.511 179.197 177.584 0.170 0.000 1.495 167 A CA 1.072 53.174 52.037 0.108 0.000 0.787 167 A CB -1.835 17.223 19.000 0.096 0.000 1.017 167 A HN 1.846 nan 8.150 nan 0.000 0.516 168 G N -2.590 106.267 108.800 0.095 0.000 2.176 168 G HA2 -0.264 3.696 3.960 0.001 0.000 0.253 168 G HA3 -0.264 3.696 3.960 0.001 0.000 0.253 168 G C -0.041 174.812 174.900 -0.080 0.000 0.979 168 G CA 0.649 45.754 45.100 0.009 0.000 0.641 168 G HN 1.526 nan 8.290 nan 0.000 0.530 169 H N 0.141 119.212 119.070 0.002 0.000 2.458 169 H HA 0.510 5.067 4.556 0.001 0.000 0.330 169 H C 0.128 175.457 175.328 0.002 0.000 1.111 169 H CA -0.369 55.681 56.048 0.002 0.000 1.245 169 H CB 1.963 31.727 29.762 0.003 0.000 1.456 169 H HN 0.165 nan 8.280 nan 0.000 0.488 170 K N 1.683 122.137 120.400 0.090 0.000 2.205 170 K HA 0.549 4.870 4.320 0.001 0.000 0.279 170 K C -1.225 175.410 176.600 0.060 0.000 1.027 170 K CA -0.466 55.853 56.287 0.054 0.000 0.932 170 K CB 0.910 33.426 32.500 0.026 0.000 1.032 170 K HN 0.726 nan 8.250 nan 0.000 0.466 171 A N 4.341 127.187 122.820 0.043 0.000 2.515 171 A HA 0.786 5.107 4.320 0.001 0.000 0.296 171 A C -1.307 176.293 177.584 0.027 0.000 1.094 171 A CA -0.865 51.193 52.037 0.035 0.000 0.718 171 A CB 0.956 19.976 19.000 0.032 0.000 1.307 171 A HN 0.657 nan 8.150 nan 0.000 0.408 172 I N 1.220 121.806 120.570 0.027 0.000 2.529 172 I HA 0.627 4.798 4.170 0.001 0.000 0.284 172 I C 0.361 176.496 176.117 0.031 0.000 1.088 172 I CA -0.141 61.175 61.300 0.027 0.000 1.062 172 I CB 1.885 39.901 38.000 0.026 0.000 1.218 172 I HN 1.000 nan 8.210 nan 0.000 0.442 173 G N 3.345 112.166 108.800 0.036 0.000 2.494 173 G HA2 0.352 4.313 3.960 0.001 0.000 0.308 173 G HA3 0.352 4.313 3.960 0.001 0.000 0.308 173 G C -1.271 173.661 174.900 0.054 0.000 1.263 173 G CA -0.408 44.717 45.100 0.041 0.000 0.840 173 G HN 0.264 nan 8.290 nan 0.000 0.479 174 T N 0.419 115.007 114.554 0.057 0.000 2.832 174 T HA 0.540 4.891 4.350 0.001 0.000 0.296 174 T C -0.304 174.440 174.700 0.074 0.000 0.968 174 T CA 0.003 62.149 62.100 0.077 0.000 1.107 174 T CB 1.313 70.222 68.868 0.069 0.000 0.916 174 T HN 0.532 nan 8.240 nan 0.000 0.517 175 V N 4.994 124.972 119.914 0.106 0.000 2.588 175 V HA 0.435 4.556 4.120 0.001 0.000 0.304 175 V C -0.302 175.876 176.094 0.140 0.000 1.042 175 V CA -0.919 61.432 62.300 0.086 0.000 0.877 175 V CB 1.742 33.587 31.823 0.036 0.000 0.996 175 V HN 0.719 nan 8.190 nan 0.000 0.425 176 L N 5.004 126.283 121.223 0.093 0.000 2.275 176 L HA 0.646 4.987 4.340 0.001 0.000 0.288 176 L C -0.628 176.283 176.870 0.069 0.000 1.046 176 L CA -0.704 54.194 54.840 0.096 0.000 0.805 176 L CB 1.688 43.783 42.059 0.060 0.000 1.193 176 L HN 0.342 nan 8.230 nan 0.000 0.426 177 V N 2.549 122.513 119.914 0.084 0.000 2.409 177 V HA 0.924 5.044 4.120 0.001 0.000 0.291 177 V C 0.400 176.483 176.094 -0.020 0.000 1.020 177 V CA -0.222 62.092 62.300 0.023 0.000 0.848 177 V CB 1.259 33.106 31.823 0.039 0.000 0.990 177 V HN 1.007 nan 8.190 nan 0.000 0.430 178 G N 5.374 114.156 108.800 -0.029 0.000 2.340 178 G HA2 0.447 4.408 3.960 0.001 0.000 0.299 178 G HA3 0.447 4.408 3.960 0.001 0.000 0.299 178 G C -3.239 171.644 174.900 -0.028 0.000 1.291 178 G CA -0.599 44.479 45.100 -0.036 0.000 0.841 178 G HN 0.378 nan 8.290 nan 0.000 0.500 179 P HA 0.209 nan 4.420 nan 0.000 0.237 179 P C 0.137 177.427 177.300 -0.016 0.000 1.788 179 P CA 0.285 63.374 63.100 -0.018 0.000 1.061 179 P CB 0.099 31.791 31.700 -0.013 0.000 1.967 180 T N 2.549 117.092 114.554 -0.019 0.000 2.909 180 T HA 0.288 4.639 4.350 0.001 0.000 0.289 180 T C -0.782 173.906 174.700 -0.020 0.000 1.005 180 T CA -1.808 60.279 62.100 -0.021 0.000 1.084 180 T CB 0.476 69.331 68.868 -0.021 0.000 0.975 180 T HN 0.129 nan 8.240 nan 0.000 0.509 181 P HA 0.231 nan 4.420 nan 0.000 0.226 181 P C -0.225 177.064 177.300 -0.018 0.000 1.153 181 P CA 0.257 63.345 63.100 -0.019 0.000 0.777 181 P CB 0.181 31.868 31.700 -0.020 0.000 0.794 182 A N -0.312 122.496 122.820 -0.020 0.000 2.566 182 A HA 0.441 4.762 4.320 0.001 0.000 0.297 182 A C -0.951 176.621 177.584 -0.020 0.000 1.059 182 A CA -0.757 51.269 52.037 -0.019 0.000 0.691 182 A CB 0.698 19.687 19.000 -0.019 0.000 1.282 182 A HN -0.155 nan 8.150 nan 0.000 0.401 183 N N 1.823 120.512 118.700 -0.019 0.000 2.431 183 N HA 0.397 5.137 4.740 0.001 0.000 0.265 183 N C -0.330 175.169 175.510 -0.017 0.000 1.184 183 N CA 0.385 53.423 53.050 -0.019 0.000 0.943 183 N CB 0.395 38.871 38.487 -0.019 0.000 1.080 183 N HN 0.711 nan 8.380 nan 0.000 0.477 184 I N -0.835 119.725 120.570 -0.017 0.000 2.545 184 I HA 0.505 4.676 4.170 0.001 0.000 0.292 184 I C -0.784 175.325 176.117 -0.014 0.000 1.040 184 I CA -0.997 60.293 61.300 -0.017 0.000 1.068 184 I CB 1.779 39.767 38.000 -0.021 0.000 1.251 184 I HN 0.022 nan 8.210 nan 0.000 0.424 185 I N 5.254 125.816 120.570 -0.014 0.000 2.307 185 I HA 0.482 4.653 4.170 0.001 0.000 0.289 185 I C 0.899 177.008 176.117 -0.012 0.000 1.021 185 I CA 0.048 61.342 61.300 -0.011 0.000 1.224 185 I CB 0.590 38.583 38.000 -0.011 0.000 1.376 185 I HN 0.886 nan 8.210 nan 0.000 0.470 186 G N 5.649 114.443 108.800 -0.009 0.000 2.557 186 G HA2 0.403 4.363 3.960 0.001 0.000 0.302 186 G HA3 0.403 4.363 3.960 0.001 0.000 0.302 186 G C 0.826 175.722 174.900 -0.007 0.000 1.311 186 G CA -0.542 44.552 45.100 -0.009 0.000 1.030 186 G HN 0.562 nan 8.290 nan 0.000 0.509 187 R N 0.109 120.605 120.500 -0.006 0.000 2.152 187 R HA -0.121 4.220 4.340 0.001 0.000 0.232 187 R C 2.386 178.687 176.300 0.001 0.000 1.117 187 R CA 1.304 57.401 56.100 -0.004 0.000 0.981 187 R CB -0.141 30.157 30.300 -0.003 0.000 0.870 187 R HN 0.705 nan 8.270 nan 0.000 0.451 188 N N 1.288 119.991 118.700 0.005 0.000 2.205 188 N HA -0.199 4.542 4.740 0.001 0.000 0.186 188 N C 1.496 177.013 175.510 0.011 0.000 1.015 188 N CA 1.498 54.555 53.050 0.011 0.000 0.862 188 N CB -0.232 38.265 38.487 0.017 0.000 0.986 188 N HN 0.305 nan 8.380 nan 0.000 0.429 189 L N -0.341 120.887 121.223 0.007 0.000 2.470 189 L HA 0.226 4.567 4.340 0.001 0.000 0.219 189 L C 2.421 179.291 176.870 -0.001 0.000 1.071 189 L CA -0.020 54.825 54.840 0.007 0.000 0.850 189 L CB -0.155 41.910 42.059 0.009 0.000 1.040 189 L HN -0.030 nan 8.230 nan 0.000 0.475 190 L N 0.323 121.540 121.223 -0.009 0.000 2.083 190 L HA -0.185 4.156 4.340 0.001 0.000 0.209 190 L C 2.837 179.695 176.870 -0.019 0.000 1.083 190 L CA 1.963 56.790 54.840 -0.021 0.000 0.752 190 L CB -1.031 41.014 42.059 -0.022 0.000 0.899 190 L HN 0.444 nan 8.230 nan 0.000 0.433 191 T N -3.355 111.194 114.554 -0.008 0.000 2.788 191 T HA -0.228 4.123 4.350 0.001 0.000 0.268 191 T C 1.765 176.465 174.700 -0.000 0.000 1.044 191 T CA 1.022 63.120 62.100 -0.004 0.000 1.139 191 T CB -0.296 68.573 68.868 0.002 0.000 0.867 191 T HN 0.388 nan 8.240 nan 0.000 0.454 192 Q N 0.964 120.767 119.800 0.005 0.000 2.167 192 Q HA 0.064 4.405 4.340 0.001 0.000 0.202 192 Q C 2.384 178.396 176.000 0.020 0.000 0.970 192 Q CA 1.431 57.243 55.803 0.015 0.000 0.855 192 Q CB -0.426 28.324 28.738 0.021 0.000 0.911 192 Q HN 0.851 nan 8.270 nan 0.000 0.438 193 I N -3.978 116.593 120.570 0.002 0.000 3.793 193 I HA 0.339 4.509 4.170 0.001 0.000 0.315 193 I C 0.811 176.897 176.117 -0.052 0.000 1.275 193 I CA 0.582 61.874 61.300 -0.014 0.000 1.214 193 I CB -0.006 37.948 38.000 -0.076 0.000 1.018 193 I HN 0.159 nan 8.210 nan 0.000 0.439 194 G N 1.698 110.482 108.800 -0.027 0.000 2.137 194 G HA2 -0.199 3.761 3.960 0.001 0.000 0.237 194 G HA3 -0.199 3.761 3.960 0.001 0.000 0.237 194 G C 0.327 175.201 174.900 -0.043 0.000 1.002 194 G CA -0.001 45.084 45.100 -0.024 0.000 0.702 194 G HN 0.932 nan 8.290 nan 0.000 0.515 195 A N 0.124 122.913 122.820 -0.053 0.000 2.388 195 A HA 0.836 5.157 4.320 0.001 0.000 0.257 195 A C 0.783 178.352 177.584 -0.026 0.000 1.095 195 A CA 1.101 53.108 52.037 -0.051 0.000 0.791 195 A CB 0.554 19.520 19.000 -0.057 0.000 1.029 195 A HN 1.887 nan 8.150 nan 0.000 0.489 196 T N -0.009 114.534 114.554 -0.019 0.000 2.896 196 T HA 0.659 5.010 4.350 0.001 0.000 0.297 196 T C -0.530 174.175 174.700 0.008 0.000 1.108 196 T CA -0.725 61.373 62.100 -0.003 0.000 1.004 196 T CB 0.815 69.681 68.868 -0.003 0.000 1.159 196 T HN 0.439 nan 8.240 nan 0.000 0.499 197 L N 2.160 123.401 121.223 0.029 0.000 2.334 197 L HA 0.562 4.903 4.340 0.001 0.000 0.277 197 L C 0.137 177.062 176.870 0.093 0.000 1.075 197 L CA -0.828 54.049 54.840 0.062 0.000 0.804 197 L CB 0.917 43.025 42.059 0.082 0.000 1.174 197 L HN 0.685 nan 8.230 nan 0.000 0.438 198 N N 3.164 121.934 118.700 0.117 0.000 2.260 198 N HA 0.635 5.376 4.740 0.001 0.000 0.293 198 N C -1.237 174.397 175.510 0.207 0.000 1.058 198 N CA -0.328 52.771 53.050 0.082 0.000 0.824 198 N CB 2.907 41.407 38.487 0.022 0.000 1.551 198 N HN 0.401 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.938 119.950 -0.020 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 199 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574