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 1sdv_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 0.000 177.310 177.300 0.017 0.000 1.155 101 P CA 0.000 63.120 63.100 0.033 0.000 0.800 101 P CB 0.000 31.720 31.700 0.033 0.000 0.726 102 Q N 1.006 120.821 119.800 0.025 0.000 2.357 102 Q HA 0.612 4.942 4.340 -0.017 0.000 0.266 102 Q C -1.151 174.868 176.000 0.032 0.000 1.021 102 Q CA -0.577 55.241 55.803 0.025 0.000 0.784 102 Q CB 0.824 29.582 28.738 0.033 0.000 1.243 102 Q HN 0.388 nan 8.270 nan 0.000 0.465 103 I N 4.285 124.869 120.570 0.022 0.000 2.330 103 I HA 0.249 4.409 4.170 -0.017 0.000 0.289 103 I C 0.669 176.798 176.117 0.020 0.000 1.001 103 I CA -0.638 60.676 61.300 0.025 0.000 1.193 103 I CB 1.533 39.538 38.000 0.008 0.000 1.345 103 I HN 0.657 nan 8.210 nan 0.000 0.461 104 T N 3.654 118.240 114.554 0.052 0.000 2.788 104 T HA 0.477 4.817 4.350 -0.017 0.000 0.280 104 T C 0.418 175.091 174.700 -0.045 0.000 0.984 104 T CA -0.546 61.571 62.100 0.028 0.000 0.972 104 T CB 1.371 70.366 68.868 0.212 0.000 1.039 104 T HN 0.495 nan 8.240 nan 0.000 0.530 105 L N -0.358 120.711 121.223 -0.256 0.000 3.168 105 L HA 0.341 4.671 4.340 -0.017 0.000 0.277 105 L C 0.971 177.679 176.870 -0.269 0.000 1.245 105 L CA -0.570 54.123 54.840 -0.246 0.000 1.035 105 L CB -0.099 41.793 42.059 -0.278 0.000 1.399 105 L HN 0.760 nan 8.230 nan 0.000 0.580 106 W N 1.668 122.960 121.300 -0.012 0.000 2.425 106 W HA -0.062 4.589 4.660 -0.016 0.000 0.277 106 W C 1.359 177.871 176.519 -0.011 0.000 1.231 106 W CA 0.360 57.698 57.345 -0.012 0.000 1.248 106 W CB 0.116 29.571 29.460 -0.009 0.000 1.117 106 W HN 0.091 nan 8.180 nan 0.000 0.568 107 K N 0.052 120.554 120.400 0.170 0.000 2.346 107 K HA 0.542 4.852 4.320 -0.017 0.000 0.238 107 K C -0.213 176.408 176.600 0.036 0.000 1.039 107 K CA -1.047 55.293 56.287 0.089 0.000 0.861 107 K CB 0.952 33.503 32.500 0.085 0.000 1.278 107 K HN -0.254 nan 8.250 nan 0.000 0.460 108 R N 1.301 121.813 120.500 0.020 0.000 2.585 108 R HA 0.061 4.390 4.340 -0.017 0.000 0.275 108 R C -1.883 174.420 176.300 0.004 0.000 1.018 108 R CA -1.152 54.949 56.100 0.002 0.000 1.072 108 R CB 0.006 30.306 30.300 0.000 0.000 0.953 108 R HN 0.470 nan 8.270 nan 0.000 0.419 109 P HA 0.068 nan 4.420 nan 0.000 0.237 109 P C -0.721 176.577 177.300 -0.003 0.000 1.788 109 P CA 0.180 63.277 63.100 -0.005 0.000 1.061 109 P CB 0.083 31.773 31.700 -0.017 0.000 1.967 110 L N 2.823 124.048 121.223 0.004 0.000 2.326 110 L HA 0.481 4.811 4.340 -0.017 0.000 0.278 110 L C 0.915 177.789 176.870 0.008 0.000 1.092 110 L CA -0.740 54.103 54.840 0.004 0.000 0.810 110 L CB 1.470 43.532 42.059 0.005 0.000 1.153 110 L HN 0.112 nan 8.230 nan 0.000 0.439 111 V N -0.811 119.107 119.914 0.006 0.000 3.160 111 V HA 0.603 4.713 4.120 -0.017 0.000 0.310 111 V C -0.141 175.960 176.094 0.011 0.000 1.181 111 V CA -0.694 61.613 62.300 0.012 0.000 1.047 111 V CB 1.912 33.743 31.823 0.013 0.000 1.068 111 V HN 0.631 nan 8.190 nan 0.000 0.441 112 T N 3.855 118.418 114.554 0.015 0.000 2.817 112 T HA 0.663 5.003 4.350 -0.017 0.000 0.293 112 T C 0.046 174.755 174.700 0.016 0.000 0.964 112 T CA 0.114 62.221 62.100 0.012 0.000 1.085 112 T CB 0.545 69.420 68.868 0.012 0.000 0.921 112 T HN 0.933 nan 8.240 nan 0.000 0.502 113 I N -0.209 120.367 120.570 0.010 0.000 2.910 113 I HA 0.796 4.956 4.170 -0.017 0.000 0.310 113 I C -0.565 175.555 176.117 0.005 0.000 1.043 113 I CA -1.272 60.035 61.300 0.010 0.000 1.053 113 I CB 2.055 40.058 38.000 0.006 0.000 1.242 113 I HN 0.380 nan 8.210 nan 0.000 0.452 114 K N 4.393 124.796 120.400 0.005 0.000 2.471 114 K HA 0.695 5.005 4.320 -0.017 0.000 0.252 114 K C -1.913 174.683 176.600 -0.006 0.000 0.938 114 K CA -0.666 55.620 56.287 -0.002 0.000 0.796 114 K CB 2.256 34.756 32.500 -0.000 0.000 1.161 114 K HN 0.833 nan 8.250 nan 0.000 0.425 115 I N 2.659 123.219 120.570 -0.015 0.000 2.644 115 I HA 0.358 4.518 4.170 -0.017 0.000 0.291 115 I C 0.346 176.443 176.117 -0.034 0.000 1.180 115 I CA 0.065 61.350 61.300 -0.025 0.000 1.040 115 I CB 1.898 39.880 38.000 -0.031 0.000 1.255 115 I HN 0.886 nan 8.210 nan 0.000 0.422 116 G N 4.496 113.273 108.800 -0.038 0.000 2.225 116 G HA2 -0.158 3.792 3.960 -0.017 0.000 0.267 116 G HA3 -0.158 3.792 3.960 -0.017 0.000 0.267 116 G C 1.063 175.946 174.900 -0.028 0.000 1.024 116 G CA 0.583 45.660 45.100 -0.040 0.000 0.784 116 G HN 2.097 nan 8.290 nan 0.000 0.507 117 G N -2.484 106.304 108.800 -0.020 0.000 2.184 117 G HA2 -0.212 3.738 3.960 -0.017 0.000 0.264 117 G HA3 -0.212 3.738 3.960 -0.017 0.000 0.264 117 G C 0.177 175.069 174.900 -0.014 0.000 0.975 117 G CA 1.189 46.280 45.100 -0.015 0.000 0.642 117 G HN 1.163 nan 8.290 nan 0.000 0.536 118 Q N -0.376 119.414 119.800 -0.017 0.000 2.342 118 Q HA 0.656 4.986 4.340 -0.017 0.000 0.267 118 Q C 0.343 176.335 176.000 -0.013 0.000 1.038 118 Q CA -0.648 55.146 55.803 -0.015 0.000 0.832 118 Q CB 1.853 30.579 28.738 -0.020 0.000 1.323 118 Q HN 0.379 nan 8.270 nan 0.000 0.448 119 L N 1.891 123.108 121.223 -0.009 0.000 2.326 119 L HA 0.457 4.787 4.340 -0.017 0.000 0.278 119 L C 0.258 177.124 176.870 -0.008 0.000 1.092 119 L CA -0.055 54.782 54.840 -0.006 0.000 0.810 119 L CB 0.587 42.644 42.059 -0.003 0.000 1.153 119 L HN 0.340 nan 8.230 nan 0.000 0.439 120 K N 1.944 122.340 120.400 -0.006 0.000 2.480 120 K HA 0.451 4.761 4.320 -0.017 0.000 0.258 120 K C -1.256 175.342 176.600 -0.004 0.000 0.990 120 K CA -1.037 55.245 56.287 -0.008 0.000 0.857 120 K CB 2.294 34.787 32.500 -0.012 0.000 1.384 120 K HN 0.325 nan 8.250 nan 0.000 0.446 121 E N 0.827 121.024 120.200 -0.004 0.000 2.249 121 E HA 0.591 4.931 4.350 -0.017 0.000 0.280 121 E C -0.974 175.623 176.600 -0.004 0.000 1.016 121 E CA -0.482 55.917 56.400 -0.002 0.000 0.830 121 E CB 1.859 31.558 29.700 -0.001 0.000 1.081 121 E HN 0.665 nan 8.360 nan 0.000 0.395 122 A N 2.254 125.072 122.820 -0.002 0.000 2.587 122 A HA 0.530 4.839 4.320 -0.017 0.000 0.293 122 A C -1.537 176.044 177.584 -0.005 0.000 1.087 122 A CA -0.734 51.300 52.037 -0.005 0.000 0.692 122 A CB 1.201 20.198 19.000 -0.005 0.000 1.291 122 A HN 0.414 nan 8.150 nan 0.000 0.407 123 L N 1.576 122.794 121.223 -0.009 0.000 2.265 123 L HA 0.524 4.854 4.340 -0.017 0.000 0.288 123 L C -0.689 176.172 176.870 -0.014 0.000 1.058 123 L CA -0.207 54.626 54.840 -0.011 0.000 0.809 123 L CB 0.514 42.565 42.059 -0.014 0.000 1.179 123 L HN 0.572 nan 8.230 nan 0.000 0.429 124 L N 5.177 126.390 121.223 -0.015 0.000 2.385 124 L HA 0.253 4.583 4.340 -0.017 0.000 0.281 124 L C -0.396 176.460 176.870 -0.023 0.000 1.106 124 L CA 0.025 54.854 54.840 -0.019 0.000 0.856 124 L CB 0.218 42.264 42.059 -0.022 0.000 1.186 124 L HN 0.595 nan 8.230 nan 0.000 0.453 125 D N 1.963 122.350 120.400 -0.022 0.000 2.420 125 D HA 0.100 4.730 4.640 -0.017 0.000 0.255 125 D C 1.178 177.464 176.300 -0.023 0.000 1.185 125 D CA -0.388 53.597 54.000 -0.025 0.000 0.904 125 D CB 1.429 42.214 40.800 -0.024 0.000 1.102 125 D HN 0.568 nan 8.370 nan 0.000 0.534 126 T N -0.303 114.236 114.554 -0.025 0.000 3.007 126 T HA 0.003 4.343 4.350 -0.017 0.000 0.270 126 T C 1.710 176.399 174.700 -0.020 0.000 1.107 126 T CA 0.769 62.857 62.100 -0.019 0.000 1.118 126 T CB 0.050 68.908 68.868 -0.017 0.000 0.889 126 T HN 0.296 nan 8.240 nan 0.000 0.506 127 G N 0.669 109.453 108.800 -0.026 0.000 2.813 127 G HA2 0.476 4.426 3.960 -0.017 0.000 0.209 127 G HA3 0.476 4.426 3.960 -0.017 0.000 0.209 127 G C 0.484 175.367 174.900 -0.027 0.000 1.150 127 G CA 0.035 45.118 45.100 -0.028 0.000 0.785 127 G HN 0.816 nan 8.290 nan 0.000 0.535 128 A N 0.542 123.348 122.820 -0.024 0.000 2.260 128 A HA 0.510 4.820 4.320 -0.017 0.000 0.308 128 A C 0.753 178.330 177.584 -0.012 0.000 1.254 128 A CA -0.473 51.551 52.037 -0.022 0.000 0.874 128 A CB 0.750 19.738 19.000 -0.021 0.000 1.153 128 A HN 0.062 nan 8.150 nan 0.000 0.527 129 D N 1.038 121.433 120.400 -0.008 0.000 2.144 129 D HA -0.053 4.577 4.640 -0.017 0.000 0.200 129 D C 0.041 176.345 176.300 0.007 0.000 0.978 129 D CA 1.544 55.545 54.000 0.002 0.000 0.833 129 D CB 0.274 41.078 40.800 0.008 0.000 0.961 129 D HN 0.639 nan 8.370 nan 0.000 0.470 130 D N -0.802 119.603 120.400 0.007 0.000 2.533 130 D HA 0.278 4.908 4.640 -0.017 0.000 0.247 130 D C -0.437 175.869 176.300 0.011 0.000 1.056 130 D CA -0.387 53.622 54.000 0.015 0.000 1.054 130 D CB 1.553 42.368 40.800 0.024 0.000 1.400 130 D HN -0.285 nan 8.370 nan 0.000 0.533 131 T N 0.494 115.059 114.554 0.018 0.000 2.771 131 T HA 0.466 4.806 4.350 -0.017 0.000 0.281 131 T C -0.587 174.125 174.700 0.019 0.000 0.982 131 T CA -0.526 61.583 62.100 0.015 0.000 0.978 131 T CB 1.226 70.105 68.868 0.018 0.000 0.930 131 T HN 0.135 nan 8.240 nan 0.000 0.447 132 V N 5.753 125.673 119.914 0.009 0.000 2.638 132 V HA 0.650 4.760 4.120 -0.017 0.000 0.306 132 V C -1.574 174.520 176.094 -0.001 0.000 1.052 132 V CA -0.894 61.411 62.300 0.009 0.000 0.885 132 V CB 1.388 33.214 31.823 0.004 0.000 0.999 132 V HN 0.714 nan 8.190 nan 0.000 0.424 133 I N 4.198 124.767 120.570 -0.003 0.000 2.646 133 I HA 0.521 4.681 4.170 -0.017 0.000 0.299 133 I C 0.416 176.521 176.117 -0.021 0.000 1.036 133 I CA -0.693 60.599 61.300 -0.014 0.000 1.074 133 I CB 1.986 39.974 38.000 -0.020 0.000 1.258 133 I HN 0.691 nan 8.210 nan 0.000 0.430 134 E N 1.727 121.912 120.200 -0.024 0.000 2.438 134 E HA -0.046 4.294 4.350 -0.017 0.000 0.261 134 E C -0.158 176.420 176.600 -0.037 0.000 1.103 134 E CA -0.102 56.282 56.400 -0.027 0.000 0.959 134 E CB 0.449 30.134 29.700 -0.024 0.000 0.958 134 E HN 0.357 nan 8.360 nan 0.000 0.447 135 E N 2.350 122.527 120.200 -0.039 0.000 2.765 135 E HA -0.077 4.263 4.350 -0.017 0.000 0.256 135 E C -0.678 175.891 176.600 -0.052 0.000 0.935 135 E CA 0.987 57.358 56.400 -0.048 0.000 0.954 135 E CB 0.040 29.715 29.700 -0.043 0.000 0.908 135 E HN 0.437 nan 8.360 nan 0.000 0.500 136 M N 1.395 120.953 119.600 -0.070 0.000 2.833 136 M HA 0.385 4.855 4.480 -0.017 0.000 0.270 136 M C -1.011 175.223 176.300 -0.110 0.000 1.209 136 M CA -0.950 54.302 55.300 -0.080 0.000 0.826 136 M CB 1.645 34.194 32.600 -0.084 0.000 1.657 136 M HN 0.227 nan 8.290 nan 0.000 0.492 137 S N 1.263 116.901 115.700 -0.104 0.000 2.499 137 S HA 0.790 5.250 4.470 -0.017 0.000 0.279 137 S C -1.026 173.452 174.600 -0.203 0.000 1.219 137 S CA -0.592 57.537 58.200 -0.119 0.000 1.062 137 S CB 0.359 63.523 63.200 -0.060 0.000 0.978 137 S HN 0.628 nan 8.310 nan 0.000 0.489 138 L N 5.080 126.094 121.223 -0.348 0.000 2.354 138 L HA 0.628 4.958 4.340 -0.017 0.000 0.264 138 L C -2.061 174.660 176.870 -0.247 0.000 1.008 138 L CA -2.268 52.305 54.840 -0.445 0.000 0.819 138 L CB 2.340 43.837 42.059 -0.935 0.000 1.339 138 L HN 0.553 nan 8.230 nan 0.000 0.420 139 P HA 0.437 nan 4.420 nan 0.000 0.276 139 P C -0.000 177.406 177.300 0.177 0.000 1.244 139 P CA 0.194 63.319 63.100 0.042 0.000 0.801 139 P CB 1.324 33.039 31.700 0.025 0.000 1.006 140 G N 1.149 110.065 108.800 0.194 0.000 2.660 140 G HA2 -0.154 3.796 3.960 -0.017 0.000 0.215 140 G HA3 -0.154 3.796 3.960 -0.017 0.000 0.215 140 G C -0.727 174.336 174.900 0.270 0.000 1.345 140 G CA -0.759 44.462 45.100 0.202 0.000 0.877 140 G HN 0.722 nan 8.290 nan 0.000 0.549 141 R N -0.175 120.423 120.500 0.164 0.000 2.528 141 R HA 0.578 4.908 4.340 -0.017 0.000 0.271 141 R C 0.240 176.563 176.300 0.040 0.000 1.056 141 R CA 0.018 56.157 56.100 0.066 0.000 1.117 141 R CB 0.967 31.241 30.300 -0.043 0.000 1.085 141 R HN 0.752 nan 8.270 nan 0.000 0.530 142 W N 0.877 122.013 121.300 -0.273 0.000 2.864 142 W HA 0.560 5.215 4.660 -0.008 0.000 0.343 142 W C -1.386 174.987 176.519 -0.243 0.000 1.109 142 W CA -1.022 56.037 57.345 -0.477 0.000 1.192 142 W CB 0.780 29.692 29.460 -0.914 0.000 1.426 142 W HN 0.329 nan 8.180 nan 0.000 0.529 143 K N 2.661 123.076 120.400 0.023 0.000 2.267 143 K HA 0.480 4.790 4.320 -0.017 0.000 0.246 143 K C -2.440 174.279 176.600 0.198 0.000 0.954 143 K CA -1.757 54.514 56.287 -0.027 0.000 0.824 143 K CB 2.605 35.094 32.500 -0.018 0.000 1.167 143 K HN 0.116 nan 8.250 nan 0.000 0.431 144 P HA 0.194 nan 4.420 nan 0.000 0.278 144 P C -1.355 176.023 177.300 0.130 0.000 1.238 144 P CA -0.331 62.899 63.100 0.216 0.000 0.794 144 P CB 1.114 32.886 31.700 0.120 0.000 0.955 145 K N 2.129 122.608 120.400 0.132 0.000 2.527 145 K HA 0.526 4.836 4.320 -0.017 0.000 0.260 145 K C -1.017 175.645 176.600 0.102 0.000 0.937 145 K CA -0.713 55.632 56.287 0.096 0.000 0.826 145 K CB 1.513 34.065 32.500 0.087 0.000 1.359 145 K HN 0.319 nan 8.250 nan 0.000 0.434 146 M N 5.171 124.840 119.600 0.114 0.000 2.294 146 M HA 0.454 4.924 4.480 -0.017 0.000 0.335 146 M C -0.344 176.122 176.300 0.277 0.000 1.079 146 M CA -0.740 54.671 55.300 0.186 0.000 0.982 146 M CB 0.882 33.561 32.600 0.132 0.000 1.651 146 M HN 0.590 nan 8.290 nan 0.000 0.437 147 I N -0.387 120.344 120.570 0.268 0.000 2.545 147 I HA 0.942 5.102 4.170 -0.017 0.000 0.292 147 I C -0.092 175.961 176.117 -0.107 0.000 1.040 147 I CA -0.787 60.593 61.300 0.133 0.000 1.068 147 I CB 2.216 40.240 38.000 0.040 0.000 1.251 147 I HN 0.651 nan 8.210 nan 0.000 0.424 148 G N 2.899 111.396 108.800 -0.504 0.000 2.416 148 G HA2 0.764 4.714 3.960 -0.017 0.000 0.329 148 G HA3 0.764 4.714 3.960 -0.017 0.000 0.329 148 G C -0.539 174.017 174.900 -0.574 0.000 1.173 148 G CA -0.515 43.819 45.100 -1.277 0.000 0.929 148 G HN 1.083 nan 8.290 nan 0.000 0.475 149 G N 0.079 108.606 108.800 -0.454 0.000 2.976 149 G HA2 0.479 4.429 3.960 -0.017 0.000 0.276 149 G HA3 0.479 4.429 3.960 -0.017 0.000 0.276 149 G C -1.007 173.779 174.900 -0.190 0.000 1.207 149 G CA -0.830 44.121 45.100 -0.247 0.000 0.803 149 G HN 0.588 nan 8.290 nan 0.000 0.572 150 I N 1.434 121.933 120.570 -0.117 0.000 2.648 150 I HA 0.377 4.537 4.170 -0.017 0.000 0.284 150 I C 1.539 177.611 176.117 -0.076 0.000 1.153 150 I CA 2.080 63.331 61.300 -0.082 0.000 1.426 150 I CB 0.889 38.855 38.000 -0.057 0.000 1.381 150 I HN 1.301 nan 8.210 nan 0.000 0.571 151 G N 3.078 111.846 108.800 -0.054 0.000 2.258 151 G HA2 0.095 4.045 3.960 -0.017 0.000 0.233 151 G HA3 0.095 4.045 3.960 -0.017 0.000 0.233 151 G C 0.610 175.495 174.900 -0.025 0.000 1.006 151 G CA -0.168 44.912 45.100 -0.033 0.000 0.620 151 G HN 1.721 nan 8.290 nan 0.000 0.511 152 G N -1.296 107.462 108.800 -0.070 0.000 2.318 152 G HA2 0.422 4.372 3.960 -0.017 0.000 0.367 152 G HA3 0.422 4.372 3.960 -0.017 0.000 0.367 152 G C -0.617 174.180 174.900 -0.172 0.000 1.260 152 G CA -0.173 44.913 45.100 -0.023 0.000 1.055 152 G HN 1.054 nan 8.290 nan 0.000 0.484 153 F N 0.797 120.748 119.950 0.002 0.000 2.432 153 F HA 0.790 5.308 4.527 -0.016 0.000 0.329 153 F C 1.143 176.945 175.800 0.002 0.000 1.076 153 F CA -0.256 57.746 58.000 0.003 0.000 1.018 153 F CB 1.661 40.664 39.000 0.006 0.000 1.201 153 F HN 0.610 nan 8.300 nan 0.000 0.489 154 I N -0.416 120.248 120.570 0.156 0.000 2.785 154 I HA 0.542 4.702 4.170 -0.017 0.000 0.302 154 I C -1.071 175.115 176.117 0.115 0.000 1.069 154 I CA -1.178 60.184 61.300 0.102 0.000 1.045 154 I CB 2.166 40.190 38.000 0.039 0.000 1.236 154 I HN 0.513 nan 8.210 nan 0.000 0.429 155 K N 4.714 125.161 120.400 0.078 0.000 2.201 155 K HA 0.683 4.993 4.320 -0.017 0.000 0.278 155 K C -0.938 175.678 176.600 0.026 0.000 1.027 155 K CA -0.489 55.838 56.287 0.066 0.000 0.909 155 K CB 1.584 34.120 32.500 0.059 0.000 1.062 155 K HN 0.735 nan 8.250 nan 0.000 0.465 156 V N 0.470 120.399 119.914 0.025 0.000 3.160 156 V HA 0.613 4.723 4.120 -0.017 0.000 0.310 156 V C -1.098 174.954 176.094 -0.070 0.000 1.181 156 V CA -1.332 60.950 62.300 -0.031 0.000 1.047 156 V CB 1.755 33.579 31.823 0.002 0.000 1.068 156 V HN 0.829 nan 8.190 nan 0.000 0.441 157 R N 1.540 121.919 120.500 -0.201 0.000 2.255 157 R HA 0.485 4.815 4.340 -0.017 0.000 0.326 157 R C -0.667 175.572 176.300 -0.102 0.000 0.986 157 R CA -0.408 55.486 56.100 -0.343 0.000 0.847 157 R CB 1.720 31.441 30.300 -0.966 0.000 1.111 157 R HN 0.887 nan 8.270 nan 0.000 0.452 158 Q N 3.464 123.270 119.800 0.011 0.000 2.303 158 Q HA 0.210 4.540 4.340 -0.017 0.000 0.257 158 Q C -1.448 174.508 176.000 -0.074 0.000 0.941 158 Q CA -0.460 55.361 55.803 0.029 0.000 0.931 158 Q CB 0.748 29.528 28.738 0.070 0.000 1.215 158 Q HN 0.507 nan 8.270 nan 0.000 0.437 159 Y N 2.400 122.768 120.300 0.112 0.000 2.335 159 Y HA 0.330 4.874 4.550 -0.009 0.000 0.338 159 Y C -0.259 175.683 175.900 0.071 0.000 0.977 159 Y CA -0.836 57.327 58.100 0.106 0.000 1.114 159 Y CB 1.531 40.038 38.460 0.077 0.000 1.182 159 Y HN 0.583 nan 8.280 nan 0.000 0.463 160 D N 1.915 122.432 120.400 0.196 0.000 2.217 160 D HA 0.164 4.794 4.640 -0.017 0.000 0.248 160 D C -0.213 176.154 176.300 0.112 0.000 1.008 160 D CA -0.457 53.617 54.000 0.123 0.000 0.914 160 D CB 1.542 42.391 40.800 0.082 0.000 1.182 160 D HN 0.632 nan 8.370 nan 0.000 0.451 161 Q N 0.171 120.018 119.800 0.079 0.000 2.463 161 Q HA -0.163 4.167 4.340 -0.017 0.000 0.299 161 Q C -0.944 175.091 176.000 0.058 0.000 1.353 161 Q CA 0.249 56.088 55.803 0.060 0.000 0.828 161 Q CB -0.614 28.156 28.738 0.053 0.000 1.157 161 Q HN 0.356 nan 8.270 nan 0.000 0.436 162 I N 1.478 122.083 120.570 0.059 0.000 2.365 162 I HA 0.261 4.421 4.170 -0.017 0.000 0.291 162 I C 0.959 177.090 176.117 0.024 0.000 1.004 162 I CA -0.469 60.854 61.300 0.038 0.000 1.311 162 I CB 1.010 39.030 38.000 0.033 0.000 1.401 162 I HN 0.206 nan 8.210 nan 0.000 0.491 163 I N 7.144 127.722 120.570 0.013 0.000 2.517 163 I HA 0.209 4.369 4.170 -0.017 0.000 0.285 163 I C 0.161 176.281 176.117 0.005 0.000 1.106 163 I CA 0.437 61.744 61.300 0.010 0.000 1.402 163 I CB 0.488 38.492 38.000 0.007 0.000 1.399 163 I HN 0.437 nan 8.210 nan 0.000 0.535 164 I N 6.242 126.818 120.570 0.011 0.000 2.692 164 I HA 0.350 4.510 4.170 -0.017 0.000 0.293 164 I C -1.013 175.117 176.117 0.020 0.000 1.200 164 I CA -0.429 60.877 61.300 0.010 0.000 1.036 164 I CB 2.107 40.113 38.000 0.010 0.000 1.258 164 I HN 0.579 nan 8.210 nan 0.000 0.421 165 E N 6.909 127.121 120.200 0.020 0.000 2.179 165 E HA 0.579 4.919 4.350 -0.017 0.000 0.275 165 E C -1.428 175.197 176.600 0.041 0.000 0.945 165 E CA -0.713 55.707 56.400 0.033 0.000 0.792 165 E CB 1.689 31.402 29.700 0.022 0.000 1.125 165 E HN 0.511 nan 8.360 nan 0.000 0.397 166 I N 3.649 124.260 120.570 0.067 0.000 2.420 166 I HA 0.315 4.475 4.170 -0.017 0.000 0.282 166 I C 0.170 176.348 176.117 0.101 0.000 1.019 166 I CA -0.374 60.962 61.300 0.059 0.000 1.130 166 I CB 1.717 39.739 38.000 0.037 0.000 1.262 166 I HN 0.786 nan 8.210 nan 0.000 0.454 167 A N 4.739 127.607 122.820 0.079 0.000 2.783 167 A HA -0.099 4.211 4.320 -0.017 0.000 0.292 167 A C 1.542 179.229 177.584 0.172 0.000 1.495 167 A CA 1.100 53.201 52.037 0.107 0.000 0.787 167 A CB -1.832 17.224 19.000 0.093 0.000 1.017 167 A HN 1.833 nan 8.150 nan 0.000 0.516 168 G N -2.738 106.123 108.800 0.102 0.000 2.199 168 G HA2 -0.238 3.712 3.960 -0.017 0.000 0.254 168 G HA3 -0.238 3.712 3.960 -0.017 0.000 0.254 168 G C -0.061 174.816 174.900 -0.039 0.000 0.982 168 G CA 0.910 46.025 45.100 0.026 0.000 0.632 168 G HN 1.663 nan 8.290 nan 0.000 0.529 169 H N 1.161 120.233 119.070 0.003 0.000 2.562 169 H HA 0.563 5.109 4.556 -0.017 0.000 0.314 169 H C 0.485 175.816 175.328 0.003 0.000 1.079 169 H CA -0.114 55.937 56.048 0.004 0.000 1.349 169 H CB 0.906 30.671 29.762 0.005 0.000 1.432 169 H HN 0.206 nan 8.280 nan 0.000 0.479 170 K N 2.202 122.646 120.400 0.072 0.000 2.276 170 K HA 0.630 4.940 4.320 -0.017 0.000 0.283 170 K C -0.477 176.158 176.600 0.058 0.000 1.044 170 K CA -0.466 55.849 56.287 0.047 0.000 0.944 170 K CB 1.159 33.669 32.500 0.016 0.000 1.012 170 K HN 0.650 nan 8.250 nan 0.000 0.472 171 A N 3.499 126.346 122.820 0.045 0.000 2.515 171 A HA 0.764 5.074 4.320 -0.017 0.000 0.296 171 A C -1.038 176.564 177.584 0.029 0.000 1.094 171 A CA -0.851 51.209 52.037 0.039 0.000 0.718 171 A CB 1.071 20.094 19.000 0.038 0.000 1.307 171 A HN 0.685 nan 8.150 nan 0.000 0.408 172 I N 1.057 121.644 120.570 0.029 0.000 2.529 172 I HA 0.630 4.790 4.170 -0.017 0.000 0.284 172 I C 0.343 176.479 176.117 0.032 0.000 1.088 172 I CA -0.145 61.172 61.300 0.028 0.000 1.062 172 I CB 1.947 39.962 38.000 0.026 0.000 1.218 172 I HN 1.001 nan 8.210 nan 0.000 0.442 173 G N 3.248 112.070 108.800 0.037 0.000 2.494 173 G HA2 0.362 4.312 3.960 -0.017 0.000 0.308 173 G HA3 0.362 4.312 3.960 -0.017 0.000 0.308 173 G C -1.303 173.630 174.900 0.054 0.000 1.263 173 G CA -0.431 44.694 45.100 0.041 0.000 0.840 173 G HN 0.265 nan 8.290 nan 0.000 0.479 174 T N 0.498 115.086 114.554 0.057 0.000 2.794 174 T HA 0.529 4.868 4.350 -0.017 0.000 0.296 174 T C -0.318 174.428 174.700 0.076 0.000 0.949 174 T CA 0.020 62.165 62.100 0.076 0.000 1.101 174 T CB 1.237 70.145 68.868 0.066 0.000 0.905 174 T HN 0.519 nan 8.240 nan 0.000 0.516 175 V N 5.385 125.364 119.914 0.109 0.000 2.531 175 V HA 0.440 4.550 4.120 -0.017 0.000 0.301 175 V C -0.186 175.999 176.094 0.151 0.000 1.034 175 V CA -0.903 61.455 62.300 0.097 0.000 0.865 175 V CB 1.622 33.483 31.823 0.063 0.000 0.995 175 V HN 0.723 nan 8.190 nan 0.000 0.424 176 L N 4.912 126.196 121.223 0.103 0.000 2.343 176 L HA 0.745 5.075 4.340 -0.017 0.000 0.275 176 L C -0.657 176.259 176.870 0.077 0.000 1.056 176 L CA -0.816 54.084 54.840 0.099 0.000 0.804 176 L CB 1.782 43.876 42.059 0.058 0.000 1.203 176 L HN 0.328 nan 8.230 nan 0.000 0.440 177 V N 1.357 121.313 119.914 0.070 0.000 2.531 177 V HA 0.941 5.051 4.120 -0.017 0.000 0.301 177 V C 0.240 176.311 176.094 -0.039 0.000 1.034 177 V CA -0.248 62.063 62.300 0.019 0.000 0.865 177 V CB 1.401 33.250 31.823 0.043 0.000 0.995 177 V HN 1.032 nan 8.190 nan 0.000 0.424 178 G N 4.865 113.641 108.800 -0.040 0.000 2.325 178 G HA2 0.430 4.380 3.960 -0.017 0.000 0.295 178 G HA3 0.430 4.380 3.960 -0.017 0.000 0.295 178 G C -3.139 171.742 174.900 -0.032 0.000 1.274 178 G CA -0.460 44.610 45.100 -0.049 0.000 0.857 178 G HN 0.404 nan 8.290 nan 0.000 0.499 179 P HA 0.194 nan 4.420 nan 0.000 0.225 179 P C 0.277 177.569 177.300 -0.015 0.000 1.768 179 P CA 0.268 63.357 63.100 -0.018 0.000 0.943 179 P CB -0.160 31.532 31.700 -0.013 0.000 1.936 180 T N 1.644 116.188 114.554 -0.017 0.000 2.907 180 T HA 0.231 4.571 4.350 -0.017 0.000 0.298 180 T C -1.302 173.388 174.700 -0.017 0.000 1.017 180 T CA -1.481 60.609 62.100 -0.017 0.000 1.118 180 T CB 0.431 69.289 68.868 -0.017 0.000 0.948 180 T HN 0.015 nan 8.240 nan 0.000 0.531 181 P HA 0.264 nan 4.420 nan 0.000 0.230 181 P C -0.491 176.799 177.300 -0.016 0.000 1.158 181 P CA 0.282 63.372 63.100 -0.017 0.000 0.769 181 P CB 0.249 31.938 31.700 -0.018 0.000 0.807 182 A N -0.978 121.832 122.820 -0.017 0.000 2.589 182 A HA 0.438 4.748 4.320 -0.017 0.000 0.296 182 A C -1.111 176.464 177.584 -0.015 0.000 1.062 182 A CA -0.769 51.259 52.037 -0.015 0.000 0.686 182 A CB 0.679 19.669 19.000 -0.016 0.000 1.282 182 A HN -0.223 nan 8.150 nan 0.000 0.404 183 N N 0.834 119.526 118.700 -0.013 0.000 2.468 183 N HA 0.373 5.103 4.740 -0.017 0.000 0.265 183 N C -0.801 174.703 175.510 -0.012 0.000 1.199 183 N CA 0.676 53.719 53.050 -0.012 0.000 0.928 183 N CB 0.342 38.822 38.487 -0.011 0.000 1.059 183 N HN 0.547 nan 8.380 nan 0.000 0.467 184 I N 3.079 123.643 120.570 -0.011 0.000 2.466 184 I HA 0.278 4.437 4.170 -0.017 0.000 0.289 184 I C -0.466 175.647 176.117 -0.007 0.000 1.026 184 I CA -0.775 60.518 61.300 -0.011 0.000 1.078 184 I CB 1.809 39.800 38.000 -0.015 0.000 1.249 184 I HN 0.144 nan 8.210 nan 0.000 0.429 185 I N 5.446 126.011 120.570 -0.008 0.000 2.297 185 I HA 0.389 4.549 4.170 -0.017 0.000 0.291 185 I C 0.847 176.960 176.117 -0.008 0.000 1.033 185 I CA 0.002 61.298 61.300 -0.005 0.000 1.253 185 I CB 0.436 38.432 38.000 -0.006 0.000 1.396 185 I HN 0.622 nan 8.210 nan 0.000 0.476 186 G N 5.780 114.578 108.800 -0.004 0.000 2.568 186 G HA2 0.398 4.348 3.960 -0.017 0.000 0.293 186 G HA3 0.398 4.348 3.960 -0.017 0.000 0.293 186 G C 0.856 175.754 174.900 -0.003 0.000 1.347 186 G CA -0.534 44.563 45.100 -0.005 0.000 1.039 186 G HN 0.547 nan 8.290 nan 0.000 0.523 187 R N 0.153 120.651 120.500 -0.002 0.000 2.152 187 R HA -0.125 4.205 4.340 -0.017 0.000 0.232 187 R C 2.412 178.714 176.300 0.003 0.000 1.117 187 R CA 1.373 57.472 56.100 -0.001 0.000 0.981 187 R CB -0.174 30.126 30.300 0.000 0.000 0.870 187 R HN 0.694 nan 8.270 nan 0.000 0.451 188 N N 1.340 120.046 118.700 0.009 0.000 2.149 188 N HA -0.202 4.527 4.740 -0.017 0.000 0.188 188 N C 1.565 177.083 175.510 0.013 0.000 1.019 188 N CA 1.544 54.602 53.050 0.013 0.000 0.857 188 N CB -0.328 38.171 38.487 0.020 0.000 0.997 188 N HN 0.294 nan 8.380 nan 0.000 0.426 189 L N -0.211 121.018 121.223 0.010 0.000 2.408 189 L HA 0.209 4.539 4.340 -0.017 0.000 0.215 189 L C 2.452 179.321 176.870 -0.001 0.000 1.081 189 L CA 0.013 54.858 54.840 0.009 0.000 0.840 189 L CB -0.162 41.904 42.059 0.012 0.000 1.002 189 L HN 0.000 nan 8.230 nan 0.000 0.468 190 L N 0.151 121.369 121.223 -0.008 0.000 2.083 190 L HA -0.185 4.145 4.340 -0.017 0.000 0.209 190 L C 2.827 179.686 176.870 -0.019 0.000 1.083 190 L CA 1.923 56.751 54.840 -0.021 0.000 0.752 190 L CB -0.971 41.075 42.059 -0.021 0.000 0.899 190 L HN 0.443 nan 8.230 nan 0.000 0.433 191 T N -3.585 110.964 114.554 -0.008 0.000 2.821 191 T HA -0.223 4.117 4.350 -0.017 0.000 0.267 191 T C 1.789 176.489 174.700 -0.000 0.000 1.046 191 T CA 0.926 63.023 62.100 -0.004 0.000 1.139 191 T CB -0.266 68.603 68.868 0.002 0.000 0.871 191 T HN 0.351 nan 8.240 nan 0.000 0.454 192 Q N 0.888 120.691 119.800 0.005 0.000 2.170 192 Q HA 0.028 4.358 4.340 -0.017 0.000 0.203 192 Q C 2.328 178.339 176.000 0.019 0.000 0.976 192 Q CA 1.496 57.308 55.803 0.015 0.000 0.858 192 Q CB -0.381 28.370 28.738 0.022 0.000 0.907 192 Q HN 0.860 nan 8.270 nan 0.000 0.433 193 I N -4.097 116.471 120.570 -0.002 0.000 3.812 193 I HA 0.334 4.494 4.170 -0.017 0.000 0.320 193 I C 0.788 176.868 176.117 -0.061 0.000 1.276 193 I CA 0.556 61.842 61.300 -0.024 0.000 1.164 193 I CB -0.024 37.920 38.000 -0.092 0.000 1.009 193 I HN 0.146 nan 8.210 nan 0.000 0.431 194 G N 1.741 110.522 108.800 -0.031 0.000 2.160 194 G HA2 -0.202 3.748 3.960 -0.017 0.000 0.244 194 G HA3 -0.202 3.748 3.960 -0.017 0.000 0.244 194 G C 0.307 175.181 174.900 -0.044 0.000 1.022 194 G CA 0.036 45.120 45.100 -0.027 0.000 0.741 194 G HN 0.940 nan 8.290 nan 0.000 0.508 195 A N 0.042 122.830 122.820 -0.054 0.000 2.354 195 A HA 0.865 5.175 4.320 -0.017 0.000 0.269 195 A C 0.761 178.329 177.584 -0.027 0.000 1.109 195 A CA 0.994 53.000 52.037 -0.052 0.000 0.800 195 A CB 0.634 19.598 19.000 -0.059 0.000 1.045 195 A HN 1.830 nan 8.150 nan 0.000 0.489 196 T N -0.098 114.445 114.554 -0.020 0.000 2.906 196 T HA 0.665 5.005 4.350 -0.017 0.000 0.295 196 T C -0.523 174.181 174.700 0.007 0.000 1.075 196 T CA -0.707 61.389 62.100 -0.006 0.000 1.005 196 T CB 0.858 69.722 68.868 -0.008 0.000 1.136 196 T HN 0.431 nan 8.240 nan 0.000 0.498 197 L N 2.112 123.351 121.223 0.027 0.000 2.307 197 L HA 0.549 4.879 4.340 -0.017 0.000 0.282 197 L C 0.115 177.036 176.870 0.086 0.000 1.051 197 L CA -0.774 54.107 54.840 0.069 0.000 0.804 197 L CB 0.919 43.045 42.059 0.112 0.000 1.197 197 L HN 0.684 nan 8.230 nan 0.000 0.431 198 N N 3.637 122.410 118.700 0.121 0.000 2.310 198 N HA 0.626 5.356 4.740 -0.017 0.000 0.292 198 N C -1.275 174.364 175.510 0.215 0.000 1.049 198 N CA -0.327 52.769 53.050 0.076 0.000 0.849 198 N CB 2.785 41.288 38.487 0.028 0.000 1.532 198 N HN 0.386 nan 8.380 nan 0.000 0.479 199 F N 0.000 119.939 119.950 -0.019 0.000 2.286 199 F HA 0.000 4.517 4.527 -0.017 0.000 0.279 199 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 199 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574