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 1sdt_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.308 177.300 0.014 0.000 1.155 101 P CA 0.000 63.117 63.100 0.028 0.000 0.800 101 P CB 0.000 31.717 31.700 0.028 0.000 0.726 102 Q N 0.934 120.748 119.800 0.022 0.000 2.357 102 Q HA 0.620 4.950 4.340 -0.016 0.000 0.266 102 Q C -1.109 174.909 176.000 0.030 0.000 1.021 102 Q CA -0.566 55.251 55.803 0.024 0.000 0.784 102 Q CB 0.797 29.554 28.738 0.032 0.000 1.243 102 Q HN 0.374 nan 8.270 nan 0.000 0.465 103 I N 4.306 124.888 120.570 0.019 0.000 2.330 103 I HA 0.251 4.412 4.170 -0.016 0.000 0.289 103 I C 0.678 176.806 176.117 0.018 0.000 1.001 103 I CA -0.676 60.637 61.300 0.022 0.000 1.193 103 I CB 1.560 39.563 38.000 0.005 0.000 1.345 103 I HN 0.677 nan 8.210 nan 0.000 0.461 104 T N 3.759 118.344 114.554 0.051 0.000 2.754 104 T HA 0.445 4.786 4.350 -0.016 0.000 0.286 104 T C 0.457 175.130 174.700 -0.046 0.000 0.997 104 T CA -0.504 61.612 62.100 0.027 0.000 0.982 104 T CB 1.318 70.312 68.868 0.210 0.000 1.027 104 T HN 0.502 nan 8.240 nan 0.000 0.529 105 L N -0.387 120.684 121.223 -0.254 0.000 3.122 105 L HA 0.335 4.666 4.340 -0.016 0.000 0.274 105 L C 1.069 177.780 176.870 -0.264 0.000 1.222 105 L CA -0.583 54.109 54.840 -0.247 0.000 1.028 105 L CB -0.125 41.766 42.059 -0.279 0.000 1.386 105 L HN 0.760 nan 8.230 nan 0.000 0.578 106 W N 1.114 122.407 121.300 -0.013 0.000 2.374 106 W HA -0.048 4.602 4.660 -0.016 0.000 0.288 106 W C 1.064 177.575 176.519 -0.012 0.000 1.218 106 W CA 0.471 57.809 57.345 -0.013 0.000 1.245 106 W CB 0.039 29.493 29.460 -0.009 0.000 1.126 106 W HN -0.011 nan 8.180 nan 0.000 0.545 107 K N -0.116 120.383 120.400 0.165 0.000 2.350 107 K HA 0.436 4.746 4.320 -0.016 0.000 0.241 107 K C -0.145 176.477 176.600 0.036 0.000 0.994 107 K CA -1.192 55.149 56.287 0.091 0.000 0.839 107 K CB 1.527 34.079 32.500 0.087 0.000 1.244 107 K HN -0.341 nan 8.250 nan 0.000 0.443 108 R N 2.005 122.517 120.500 0.020 0.000 2.585 108 R HA 0.024 4.354 4.340 -0.016 0.000 0.275 108 R C -1.952 174.350 176.300 0.002 0.000 1.018 108 R CA -0.965 55.135 56.100 0.001 0.000 1.072 108 R CB -0.075 30.224 30.300 -0.001 0.000 0.953 108 R HN 0.302 nan 8.270 nan 0.000 0.419 109 P HA 0.067 nan 4.420 nan 0.000 0.231 109 P C -0.793 176.504 177.300 -0.005 0.000 1.811 109 P CA 0.179 63.275 63.100 -0.007 0.000 1.051 109 P CB 0.117 31.805 31.700 -0.020 0.000 1.951 110 L N 2.759 123.982 121.223 0.001 0.000 2.312 110 L HA 0.504 4.834 4.340 -0.016 0.000 0.281 110 L C 0.891 177.764 176.870 0.005 0.000 1.070 110 L CA -0.802 54.039 54.840 0.001 0.000 0.805 110 L CB 1.549 43.611 42.059 0.004 0.000 1.174 110 L HN 0.102 nan 8.230 nan 0.000 0.434 111 V N -0.799 119.117 119.914 0.003 0.000 3.141 111 V HA 0.618 4.728 4.120 -0.016 0.000 0.312 111 V C -0.145 175.954 176.094 0.008 0.000 1.157 111 V CA -0.675 61.630 62.300 0.008 0.000 1.041 111 V CB 1.934 33.761 31.823 0.008 0.000 1.071 111 V HN 0.636 nan 8.190 nan 0.000 0.441 112 T N 3.870 118.432 114.554 0.013 0.000 2.817 112 T HA 0.674 5.014 4.350 -0.016 0.000 0.293 112 T C 0.039 174.748 174.700 0.015 0.000 0.964 112 T CA 0.070 62.177 62.100 0.011 0.000 1.085 112 T CB 0.605 69.481 68.868 0.012 0.000 0.921 112 T HN 0.936 nan 8.240 nan 0.000 0.502 113 I N -0.261 120.314 120.570 0.009 0.000 2.910 113 I HA 0.787 4.947 4.170 -0.016 0.000 0.310 113 I C -0.552 175.567 176.117 0.005 0.000 1.043 113 I CA -1.268 60.038 61.300 0.010 0.000 1.053 113 I CB 2.035 40.038 38.000 0.005 0.000 1.242 113 I HN 0.375 nan 8.210 nan 0.000 0.452 114 K N 4.557 124.960 120.400 0.005 0.000 2.463 114 K HA 0.690 5.001 4.320 -0.016 0.000 0.255 114 K C -1.875 174.722 176.600 -0.006 0.000 0.942 114 K CA -0.657 55.629 56.287 -0.001 0.000 0.814 114 K CB 2.161 34.661 32.500 0.001 0.000 1.122 114 K HN 0.827 nan 8.250 nan 0.000 0.425 115 I N 2.640 123.201 120.570 -0.015 0.000 2.692 115 I HA 0.348 4.508 4.170 -0.016 0.000 0.293 115 I C 0.344 176.440 176.117 -0.034 0.000 1.200 115 I CA -0.002 61.283 61.300 -0.025 0.000 1.036 115 I CB 1.883 39.864 38.000 -0.031 0.000 1.258 115 I HN 0.881 nan 8.210 nan 0.000 0.421 116 G N 4.600 113.377 108.800 -0.038 0.000 2.321 116 G HA2 -0.152 3.799 3.960 -0.016 0.000 0.287 116 G HA3 -0.152 3.799 3.960 -0.016 0.000 0.287 116 G C 1.045 175.929 174.900 -0.028 0.000 1.018 116 G CA 0.633 45.708 45.100 -0.040 0.000 0.855 116 G HN 2.084 nan 8.290 nan 0.000 0.507 117 G N -2.533 106.255 108.800 -0.020 0.000 2.179 117 G HA2 -0.208 3.743 3.960 -0.016 0.000 0.260 117 G HA3 -0.208 3.743 3.960 -0.016 0.000 0.260 117 G C 0.179 175.070 174.900 -0.014 0.000 0.977 117 G CA 1.130 46.221 45.100 -0.015 0.000 0.641 117 G HN 1.149 nan 8.290 nan 0.000 0.533 118 Q N -0.395 119.395 119.800 -0.017 0.000 2.345 118 Q HA 0.661 4.991 4.340 -0.016 0.000 0.268 118 Q C 0.303 176.296 176.000 -0.013 0.000 1.054 118 Q CA -0.670 55.124 55.803 -0.015 0.000 0.835 118 Q CB 1.894 30.620 28.738 -0.019 0.000 1.339 118 Q HN 0.372 nan 8.270 nan 0.000 0.447 119 L N 1.899 123.117 121.223 -0.009 0.000 2.326 119 L HA 0.455 4.786 4.340 -0.016 0.000 0.278 119 L C 0.213 177.079 176.870 -0.008 0.000 1.092 119 L CA -0.064 54.773 54.840 -0.006 0.000 0.810 119 L CB 0.570 42.627 42.059 -0.003 0.000 1.153 119 L HN 0.341 nan 8.230 nan 0.000 0.439 120 K N 2.027 122.423 120.400 -0.007 0.000 2.482 120 K HA 0.396 4.706 4.320 -0.016 0.000 0.257 120 K C -1.192 175.405 176.600 -0.004 0.000 0.969 120 K CA -0.894 55.388 56.287 -0.008 0.000 0.842 120 K CB 2.648 35.140 32.500 -0.013 0.000 1.359 120 K HN 0.431 nan 8.250 nan 0.000 0.441 121 E N 0.885 121.082 120.200 -0.005 0.000 2.249 121 E HA 0.539 4.879 4.350 -0.016 0.000 0.280 121 E C -1.453 175.144 176.600 -0.005 0.000 1.016 121 E CA -0.503 55.896 56.400 -0.003 0.000 0.830 121 E CB 1.215 30.913 29.700 -0.002 0.000 1.081 121 E HN 0.609 nan 8.360 nan 0.000 0.395 122 A N 3.832 126.650 122.820 -0.004 0.000 2.572 122 A HA 0.478 4.788 4.320 -0.016 0.000 0.295 122 A C -1.817 175.763 177.584 -0.007 0.000 1.072 122 A CA -0.780 51.253 52.037 -0.006 0.000 0.691 122 A CB 1.312 20.308 19.000 -0.006 0.000 1.291 122 A HN 0.549 nan 8.150 nan 0.000 0.404 123 L N 1.642 122.858 121.223 -0.010 0.000 2.264 123 L HA 0.543 4.873 4.340 -0.016 0.000 0.289 123 L C -0.733 176.128 176.870 -0.016 0.000 1.044 123 L CA -0.236 54.596 54.840 -0.013 0.000 0.807 123 L CB 0.608 42.657 42.059 -0.016 0.000 1.192 123 L HN 0.577 nan 8.230 nan 0.000 0.425 124 L N 5.124 126.336 121.223 -0.018 0.000 2.385 124 L HA 0.280 4.611 4.340 -0.016 0.000 0.281 124 L C -0.447 176.407 176.870 -0.025 0.000 1.106 124 L CA -0.022 54.804 54.840 -0.022 0.000 0.856 124 L CB 0.329 42.372 42.059 -0.026 0.000 1.186 124 L HN 0.589 nan 8.230 nan 0.000 0.453 125 D N 1.842 122.228 120.400 -0.024 0.000 2.420 125 D HA 0.101 4.732 4.640 -0.016 0.000 0.255 125 D C 1.175 177.460 176.300 -0.025 0.000 1.185 125 D CA -0.382 53.602 54.000 -0.027 0.000 0.904 125 D CB 1.440 42.225 40.800 -0.026 0.000 1.102 125 D HN 0.574 nan 8.370 nan 0.000 0.534 126 T N -0.272 114.267 114.554 -0.026 0.000 3.007 126 T HA -0.016 4.325 4.350 -0.016 0.000 0.270 126 T C 1.721 176.408 174.700 -0.021 0.000 1.107 126 T CA 0.852 62.940 62.100 -0.021 0.000 1.118 126 T CB 0.015 68.872 68.868 -0.018 0.000 0.889 126 T HN 0.300 nan 8.240 nan 0.000 0.506 127 G N 0.680 109.463 108.800 -0.028 0.000 2.985 127 G HA2 0.481 4.431 3.960 -0.016 0.000 0.209 127 G HA3 0.481 4.431 3.960 -0.016 0.000 0.209 127 G C 0.473 175.355 174.900 -0.030 0.000 1.165 127 G CA 0.036 45.118 45.100 -0.030 0.000 0.776 127 G HN 0.826 nan 8.290 nan 0.000 0.541 128 A N 0.509 123.313 122.820 -0.026 0.000 2.260 128 A HA 0.512 4.822 4.320 -0.016 0.000 0.308 128 A C 0.744 178.318 177.584 -0.015 0.000 1.254 128 A CA -0.470 51.552 52.037 -0.025 0.000 0.874 128 A CB 0.758 19.744 19.000 -0.023 0.000 1.153 128 A HN 0.058 nan 8.150 nan 0.000 0.527 129 D N 1.002 121.394 120.400 -0.013 0.000 2.144 129 D HA -0.050 4.580 4.640 -0.016 0.000 0.200 129 D C 0.057 176.359 176.300 0.004 0.000 0.978 129 D CA 1.542 55.540 54.000 -0.003 0.000 0.833 129 D CB 0.267 41.068 40.800 0.002 0.000 0.961 129 D HN 0.635 nan 8.370 nan 0.000 0.470 130 D N -0.757 119.645 120.400 0.004 0.000 2.497 130 D HA 0.275 4.905 4.640 -0.016 0.000 0.243 130 D C -0.403 175.902 176.300 0.008 0.000 1.039 130 D CA -0.373 53.635 54.000 0.012 0.000 1.052 130 D CB 1.528 42.340 40.800 0.021 0.000 1.344 130 D HN -0.279 nan 8.370 nan 0.000 0.553 131 T N 0.499 115.062 114.554 0.016 0.000 2.767 131 T HA 0.458 4.798 4.350 -0.016 0.000 0.284 131 T C -0.553 174.157 174.700 0.017 0.000 0.973 131 T CA -0.507 61.601 62.100 0.013 0.000 0.996 131 T CB 1.124 70.002 68.868 0.017 0.000 0.927 131 T HN 0.130 nan 8.240 nan 0.000 0.456 132 V N 5.818 125.736 119.914 0.008 0.000 2.686 132 V HA 0.632 4.743 4.120 -0.016 0.000 0.306 132 V C -1.562 174.531 176.094 -0.002 0.000 1.065 132 V CA -0.906 61.398 62.300 0.008 0.000 0.894 132 V CB 1.400 33.226 31.823 0.004 0.000 1.004 132 V HN 0.718 nan 8.190 nan 0.000 0.424 133 I N 4.315 124.882 120.570 -0.004 0.000 2.603 133 I HA 0.522 4.683 4.170 -0.016 0.000 0.300 133 I C 0.447 176.551 176.117 -0.021 0.000 1.017 133 I CA -0.640 60.651 61.300 -0.015 0.000 1.098 133 I CB 1.978 39.965 38.000 -0.022 0.000 1.279 133 I HN 0.696 nan 8.210 nan 0.000 0.437 134 E N 1.799 121.984 120.200 -0.024 0.000 2.438 134 E HA -0.037 4.303 4.350 -0.016 0.000 0.261 134 E C -0.138 176.439 176.600 -0.038 0.000 1.103 134 E CA -0.155 56.228 56.400 -0.028 0.000 0.959 134 E CB 0.452 30.138 29.700 -0.024 0.000 0.958 134 E HN 0.373 nan 8.360 nan 0.000 0.447 135 E N 2.191 122.367 120.200 -0.040 0.000 2.652 135 E HA -0.051 4.289 4.350 -0.016 0.000 0.255 135 E C -0.693 175.874 176.600 -0.054 0.000 0.952 135 E CA 0.918 57.288 56.400 -0.050 0.000 0.947 135 E CB 0.033 29.706 29.700 -0.044 0.000 0.912 135 E HN 0.443 nan 8.360 nan 0.000 0.489 136 M N 1.347 120.903 119.600 -0.073 0.000 2.833 136 M HA 0.371 4.841 4.480 -0.016 0.000 0.270 136 M C -0.968 175.264 176.300 -0.114 0.000 1.209 136 M CA -0.947 54.305 55.300 -0.081 0.000 0.826 136 M CB 1.566 34.116 32.600 -0.084 0.000 1.657 136 M HN 0.194 nan 8.290 nan 0.000 0.492 137 S N 1.170 116.806 115.700 -0.107 0.000 2.489 137 S HA 0.750 5.210 4.470 -0.016 0.000 0.277 137 S C -0.972 173.506 174.600 -0.204 0.000 1.230 137 S CA -0.559 57.568 58.200 -0.121 0.000 1.053 137 S CB 0.021 63.182 63.200 -0.064 0.000 0.955 137 S HN 0.570 nan 8.310 nan 0.000 0.488 138 L N 5.779 126.794 121.223 -0.348 0.000 2.354 138 L HA 0.628 4.958 4.340 -0.016 0.000 0.264 138 L C -2.041 174.679 176.870 -0.249 0.000 1.008 138 L CA -2.199 52.370 54.840 -0.451 0.000 0.819 138 L CB 2.280 43.784 42.059 -0.926 0.000 1.339 138 L HN 0.522 nan 8.230 nan 0.000 0.420 139 P HA 0.453 nan 4.420 nan 0.000 0.279 139 P C -0.016 177.392 177.300 0.181 0.000 1.252 139 P CA 0.172 63.298 63.100 0.045 0.000 0.811 139 P CB 1.435 33.150 31.700 0.025 0.000 1.035 140 G N 1.209 110.127 108.800 0.197 0.000 2.660 140 G HA2 -0.151 3.799 3.960 -0.016 0.000 0.215 140 G HA3 -0.151 3.799 3.960 -0.016 0.000 0.215 140 G C -0.750 174.313 174.900 0.271 0.000 1.345 140 G CA -0.779 44.445 45.100 0.207 0.000 0.877 140 G HN 0.719 nan 8.290 nan 0.000 0.549 141 R N -0.136 120.462 120.500 0.163 0.000 2.528 141 R HA 0.563 4.893 4.340 -0.016 0.000 0.271 141 R C 0.280 176.597 176.300 0.029 0.000 1.056 141 R CA 0.016 56.151 56.100 0.059 0.000 1.117 141 R CB 0.926 31.198 30.300 -0.046 0.000 1.085 141 R HN 0.736 nan 8.270 nan 0.000 0.530 142 W N 0.972 122.102 121.300 -0.284 0.000 2.781 142 W HA 0.575 5.231 4.660 -0.007 0.000 0.345 142 W C -1.357 175.013 176.519 -0.248 0.000 1.085 142 W CA -1.060 55.992 57.345 -0.487 0.000 1.198 142 W CB 0.715 29.621 29.460 -0.924 0.000 1.423 142 W HN 0.338 nan 8.180 nan 0.000 0.532 143 K N 2.522 122.935 120.400 0.022 0.000 2.328 143 K HA 0.488 4.798 4.320 -0.016 0.000 0.246 143 K C -2.467 174.254 176.600 0.201 0.000 0.955 143 K CA -1.770 54.496 56.287 -0.036 0.000 0.817 143 K CB 2.517 35.000 32.500 -0.027 0.000 1.208 143 K HN 0.107 nan 8.250 nan 0.000 0.432 144 P HA 0.193 nan 4.420 nan 0.000 0.278 144 P C -1.365 176.015 177.300 0.134 0.000 1.238 144 P CA -0.346 62.887 63.100 0.222 0.000 0.794 144 P CB 1.058 32.833 31.700 0.124 0.000 0.955 145 K N 2.043 122.524 120.400 0.134 0.000 2.546 145 K HA 0.521 4.831 4.320 -0.016 0.000 0.264 145 K C -1.011 175.652 176.600 0.105 0.000 0.937 145 K CA -0.681 55.666 56.287 0.099 0.000 0.833 145 K CB 1.675 34.228 32.500 0.089 0.000 1.378 145 K HN 0.370 nan 8.250 nan 0.000 0.432 146 M N 5.296 124.967 119.600 0.119 0.000 2.294 146 M HA 0.449 4.919 4.480 -0.016 0.000 0.335 146 M C -0.433 176.030 176.300 0.272 0.000 1.079 146 M CA -0.786 54.627 55.300 0.188 0.000 0.982 146 M CB 1.154 33.834 32.600 0.133 0.000 1.651 146 M HN 0.587 nan 8.290 nan 0.000 0.437 147 I N -0.301 120.422 120.570 0.254 0.000 2.545 147 I HA 0.934 5.094 4.170 -0.016 0.000 0.292 147 I C -0.176 175.860 176.117 -0.135 0.000 1.040 147 I CA -0.763 60.603 61.300 0.109 0.000 1.068 147 I CB 2.189 40.206 38.000 0.029 0.000 1.251 147 I HN 0.655 nan 8.210 nan 0.000 0.424 148 G N 3.013 111.493 108.800 -0.534 0.000 2.461 148 G HA2 0.745 4.695 3.960 -0.016 0.000 0.323 148 G HA3 0.745 4.695 3.960 -0.016 0.000 0.323 148 G C -0.579 173.974 174.900 -0.577 0.000 1.229 148 G CA -0.542 43.797 45.100 -1.268 0.000 0.941 148 G HN 1.075 nan 8.290 nan 0.000 0.477 149 G N 0.302 108.838 108.800 -0.440 0.000 3.085 149 G HA2 0.494 4.444 3.960 -0.016 0.000 0.264 149 G HA3 0.494 4.444 3.960 -0.016 0.000 0.264 149 G C -0.929 173.860 174.900 -0.186 0.000 1.206 149 G CA -0.848 44.108 45.100 -0.239 0.000 0.809 149 G HN 0.566 nan 8.290 nan 0.000 0.592 150 I N 1.479 121.981 120.570 -0.114 0.000 2.710 150 I HA 0.362 4.522 4.170 -0.016 0.000 0.286 150 I C 1.565 177.641 176.117 -0.069 0.000 1.181 150 I CA 1.738 62.992 61.300 -0.077 0.000 1.430 150 I CB 0.672 38.640 38.000 -0.054 0.000 1.367 150 I HN 1.280 nan 8.210 nan 0.000 0.577 151 G N 3.154 111.927 108.800 -0.045 0.000 2.217 151 G HA2 0.101 4.051 3.960 -0.016 0.000 0.246 151 G HA3 0.101 4.051 3.960 -0.016 0.000 0.246 151 G C 0.636 175.531 174.900 -0.009 0.000 0.990 151 G CA -0.059 45.027 45.100 -0.023 0.000 0.627 151 G HN 1.730 nan 8.290 nan 0.000 0.522 152 G N -1.491 107.281 108.800 -0.046 0.000 2.318 152 G HA2 0.409 4.359 3.960 -0.016 0.000 0.367 152 G HA3 0.409 4.359 3.960 -0.016 0.000 0.367 152 G C -0.585 174.250 174.900 -0.109 0.000 1.260 152 G CA -0.168 44.951 45.100 0.032 0.000 1.055 152 G HN 1.088 nan 8.290 nan 0.000 0.484 153 F N 0.650 120.601 119.950 0.002 0.000 2.470 153 F HA 0.824 5.341 4.527 -0.017 0.000 0.329 153 F C 1.043 176.844 175.800 0.003 0.000 1.072 153 F CA -0.456 57.546 58.000 0.003 0.000 0.989 153 F CB 1.798 40.802 39.000 0.006 0.000 1.193 153 F HN 0.641 nan 8.300 nan 0.000 0.481 154 I N -0.237 120.436 120.570 0.172 0.000 2.785 154 I HA 0.558 4.718 4.170 -0.016 0.000 0.302 154 I C -1.149 175.038 176.117 0.116 0.000 1.069 154 I CA -1.182 60.183 61.300 0.108 0.000 1.045 154 I CB 2.276 40.302 38.000 0.044 0.000 1.236 154 I HN 0.565 nan 8.210 nan 0.000 0.429 155 K N 4.582 125.029 120.400 0.077 0.000 2.156 155 K HA 0.717 5.028 4.320 -0.016 0.000 0.271 155 K C -0.835 175.781 176.600 0.027 0.000 0.995 155 K CA -0.509 55.818 56.287 0.066 0.000 0.890 155 K CB 1.988 34.524 32.500 0.061 0.000 1.073 155 K HN 0.747 nan 8.250 nan 0.000 0.454 156 V N -0.334 119.596 119.914 0.028 0.000 3.141 156 V HA 0.598 4.708 4.120 -0.016 0.000 0.312 156 V C -1.018 175.038 176.094 -0.062 0.000 1.157 156 V CA -1.422 60.863 62.300 -0.025 0.000 1.041 156 V CB 1.804 33.630 31.823 0.007 0.000 1.071 156 V HN 0.854 nan 8.190 nan 0.000 0.441 157 R N 1.608 121.995 120.500 -0.188 0.000 2.255 157 R HA 0.474 4.804 4.340 -0.016 0.000 0.326 157 R C -0.670 175.581 176.300 -0.082 0.000 0.986 157 R CA -0.404 55.500 56.100 -0.328 0.000 0.847 157 R CB 1.721 31.469 30.300 -0.921 0.000 1.111 157 R HN 0.889 nan 8.270 nan 0.000 0.452 158 Q N 3.488 123.302 119.800 0.024 0.000 2.303 158 Q HA 0.203 4.533 4.340 -0.016 0.000 0.257 158 Q C -1.432 174.529 176.000 -0.065 0.000 0.941 158 Q CA -0.429 55.397 55.803 0.037 0.000 0.931 158 Q CB 0.706 29.487 28.738 0.072 0.000 1.215 158 Q HN 0.495 nan 8.270 nan 0.000 0.437 159 Y N 2.370 122.736 120.300 0.110 0.000 2.352 159 Y HA 0.331 4.876 4.550 -0.009 0.000 0.339 159 Y C -0.188 175.754 175.900 0.070 0.000 0.992 159 Y CA -0.800 57.363 58.100 0.105 0.000 1.100 159 Y CB 1.505 40.011 38.460 0.077 0.000 1.192 159 Y HN 0.579 nan 8.280 nan 0.000 0.458 160 D N 1.855 122.371 120.400 0.193 0.000 2.268 160 D HA 0.158 4.789 4.640 -0.016 0.000 0.249 160 D C -0.222 176.146 176.300 0.112 0.000 1.008 160 D CA -0.475 53.599 54.000 0.123 0.000 0.939 160 D CB 1.570 42.418 40.800 0.080 0.000 1.170 160 D HN 0.638 nan 8.370 nan 0.000 0.468 161 Q N 0.158 120.006 119.800 0.079 0.000 2.468 161 Q HA -0.165 4.165 4.340 -0.016 0.000 0.289 161 Q C -0.908 175.127 176.000 0.058 0.000 1.299 161 Q CA 0.246 56.085 55.803 0.060 0.000 0.838 161 Q CB -0.614 28.156 28.738 0.053 0.000 1.195 161 Q HN 0.359 nan 8.270 nan 0.000 0.456 162 I N 1.398 122.003 120.570 0.059 0.000 2.396 162 I HA 0.254 4.414 4.170 -0.016 0.000 0.292 162 I C 0.993 177.124 176.117 0.023 0.000 0.999 162 I CA -0.418 60.905 61.300 0.038 0.000 1.310 162 I CB 0.966 38.986 38.000 0.033 0.000 1.404 162 I HN 0.205 nan 8.210 nan 0.000 0.496 163 I N 7.010 127.588 120.570 0.013 0.000 2.533 163 I HA 0.237 4.397 4.170 -0.016 0.000 0.284 163 I C 0.136 176.256 176.117 0.005 0.000 1.109 163 I CA 0.371 61.677 61.300 0.010 0.000 1.412 163 I CB 0.608 38.612 38.000 0.007 0.000 1.396 163 I HN 0.436 nan 8.210 nan 0.000 0.543 164 I N 6.107 126.683 120.570 0.011 0.000 2.722 164 I HA 0.331 4.492 4.170 -0.016 0.000 0.292 164 I C -1.142 174.988 176.117 0.020 0.000 1.267 164 I CA -0.388 60.918 61.300 0.010 0.000 1.036 164 I CB 2.030 40.036 38.000 0.010 0.000 1.281 164 I HN 0.584 nan 8.210 nan 0.000 0.423 165 E N 6.991 127.203 120.200 0.020 0.000 2.166 165 E HA 0.578 4.918 4.350 -0.016 0.000 0.275 165 E C -1.422 175.203 176.600 0.041 0.000 0.941 165 E CA -0.728 55.693 56.400 0.035 0.000 0.784 165 E CB 1.756 31.471 29.700 0.025 0.000 1.115 165 E HN 0.502 nan 8.360 nan 0.000 0.399 166 I N 3.571 124.181 120.570 0.066 0.000 2.420 166 I HA 0.313 4.473 4.170 -0.016 0.000 0.282 166 I C 0.195 176.367 176.117 0.092 0.000 1.019 166 I CA -0.339 60.993 61.300 0.054 0.000 1.130 166 I CB 1.698 39.716 38.000 0.029 0.000 1.262 166 I HN 0.780 nan 8.210 nan 0.000 0.454 167 A N 4.805 127.669 122.820 0.073 0.000 2.745 167 A HA -0.093 4.218 4.320 -0.016 0.000 0.296 167 A C 1.546 179.241 177.584 0.186 0.000 1.500 167 A CA 1.067 53.165 52.037 0.101 0.000 0.766 167 A CB -1.826 17.219 19.000 0.074 0.000 1.030 167 A HN 1.806 nan 8.150 nan 0.000 0.489 168 G N -2.559 106.312 108.800 0.119 0.000 2.225 168 G HA2 -0.243 3.707 3.960 -0.016 0.000 0.254 168 G HA3 -0.243 3.707 3.960 -0.016 0.000 0.254 168 G C -0.049 174.854 174.900 0.004 0.000 0.988 168 G CA 0.909 46.042 45.100 0.055 0.000 0.625 168 G HN 1.682 nan 8.290 nan 0.000 0.527 169 H N 1.294 120.366 119.070 0.003 0.000 2.604 169 H HA 0.562 5.108 4.556 -0.017 0.000 0.306 169 H C 0.499 175.829 175.328 0.003 0.000 1.075 169 H CA -0.140 55.910 56.048 0.004 0.000 1.357 169 H CB 0.894 30.659 29.762 0.004 0.000 1.426 169 H HN 0.234 nan 8.280 nan 0.000 0.470 170 K N 2.182 122.622 120.400 0.068 0.000 2.298 170 K HA 0.624 4.934 4.320 -0.016 0.000 0.280 170 K C -0.406 176.227 176.600 0.055 0.000 1.032 170 K CA -0.413 55.901 56.287 0.045 0.000 0.958 170 K CB 1.082 33.590 32.500 0.014 0.000 0.978 170 K HN 0.659 nan 8.250 nan 0.000 0.472 171 A N 3.331 126.177 122.820 0.043 0.000 2.566 171 A HA 0.758 5.068 4.320 -0.016 0.000 0.292 171 A C -1.123 176.478 177.584 0.029 0.000 1.112 171 A CA -0.853 51.207 52.037 0.038 0.000 0.707 171 A CB 1.103 20.126 19.000 0.038 0.000 1.302 171 A HN 0.673 nan 8.150 nan 0.000 0.409 172 I N 0.934 121.521 120.570 0.028 0.000 2.529 172 I HA 0.633 4.793 4.170 -0.016 0.000 0.284 172 I C 0.326 176.461 176.117 0.031 0.000 1.088 172 I CA -0.167 61.150 61.300 0.028 0.000 1.062 172 I CB 1.951 39.967 38.000 0.025 0.000 1.218 172 I HN 1.001 nan 8.210 nan 0.000 0.442 173 G N 3.174 111.996 108.800 0.036 0.000 2.490 173 G HA2 0.385 4.335 3.960 -0.016 0.000 0.308 173 G HA3 0.385 4.335 3.960 -0.016 0.000 0.308 173 G C -1.296 173.636 174.900 0.054 0.000 1.286 173 G CA -0.449 44.676 45.100 0.041 0.000 0.825 173 G HN 0.268 nan 8.290 nan 0.000 0.479 174 T N 0.478 115.066 114.554 0.056 0.000 2.832 174 T HA 0.507 4.847 4.350 -0.016 0.000 0.296 174 T C -0.253 174.493 174.700 0.075 0.000 0.968 174 T CA 0.048 62.193 62.100 0.075 0.000 1.107 174 T CB 1.212 70.119 68.868 0.065 0.000 0.916 174 T HN 0.506 nan 8.240 nan 0.000 0.517 175 V N 5.489 125.468 119.914 0.107 0.000 2.444 175 V HA 0.414 4.524 4.120 -0.016 0.000 0.294 175 V C -0.102 176.081 176.094 0.147 0.000 1.022 175 V CA -0.894 61.464 62.300 0.096 0.000 0.850 175 V CB 1.502 33.362 31.823 0.062 0.000 0.992 175 V HN 0.723 nan 8.190 nan 0.000 0.426 176 L N 5.021 126.304 121.223 0.099 0.000 2.334 176 L HA 0.705 5.035 4.340 -0.016 0.000 0.277 176 L C -0.573 176.342 176.870 0.074 0.000 1.075 176 L CA -0.753 54.145 54.840 0.097 0.000 0.804 176 L CB 1.664 43.757 42.059 0.057 0.000 1.174 176 L HN 0.327 nan 8.230 nan 0.000 0.438 177 V N 1.518 121.474 119.914 0.071 0.000 2.531 177 V HA 0.934 5.044 4.120 -0.016 0.000 0.301 177 V C 0.284 176.356 176.094 -0.037 0.000 1.034 177 V CA -0.235 62.076 62.300 0.018 0.000 0.865 177 V CB 1.329 33.175 31.823 0.038 0.000 0.995 177 V HN 1.032 nan 8.190 nan 0.000 0.424 178 G N 4.966 113.744 108.800 -0.037 0.000 2.341 178 G HA2 0.437 4.388 3.960 -0.016 0.000 0.299 178 G HA3 0.437 4.388 3.960 -0.016 0.000 0.299 178 G C -3.139 171.743 174.900 -0.030 0.000 1.274 178 G CA -0.463 44.609 45.100 -0.046 0.000 0.853 178 G HN 0.397 nan 8.290 nan 0.000 0.493 179 P HA 0.197 nan 4.420 nan 0.000 0.218 179 P C 0.257 177.550 177.300 -0.013 0.000 1.793 179 P CA 0.239 63.329 63.100 -0.017 0.000 0.941 179 P CB -0.110 31.583 31.700 -0.011 0.000 1.919 180 T N 1.620 116.165 114.554 -0.015 0.000 2.907 180 T HA 0.220 4.560 4.350 -0.016 0.000 0.298 180 T C -1.368 173.322 174.700 -0.016 0.000 1.017 180 T CA -1.531 60.559 62.100 -0.016 0.000 1.118 180 T CB 0.535 69.393 68.868 -0.016 0.000 0.948 180 T HN 0.005 nan 8.240 nan 0.000 0.531 181 P HA 0.083 nan 4.420 nan 0.000 0.221 181 P C -0.201 177.090 177.300 -0.015 0.000 1.150 181 P CA 0.502 63.593 63.100 -0.015 0.000 0.800 181 P CB 0.035 31.725 31.700 -0.016 0.000 0.787 182 V N -5.103 114.802 119.914 -0.016 0.000 3.087 182 V HA 0.504 4.615 4.120 -0.016 0.000 0.306 182 V C -1.019 175.066 176.094 -0.015 0.000 1.187 182 V CA -1.415 60.877 62.300 -0.015 0.000 0.999 182 V CB 1.901 33.715 31.823 -0.015 0.000 1.049 182 V HN -0.273 nan 8.190 nan 0.000 0.431 183 N N 2.380 121.072 118.700 -0.014 0.000 2.497 183 N HA 0.524 5.254 4.740 -0.016 0.000 0.268 183 N C -0.734 174.769 175.510 -0.012 0.000 1.171 183 N CA 0.273 53.316 53.050 -0.013 0.000 0.948 183 N CB 1.035 39.515 38.487 -0.012 0.000 1.069 183 N HN 0.750 nan 8.380 nan 0.000 0.460 184 I N 2.994 123.557 120.570 -0.012 0.000 2.466 184 I HA 0.291 4.452 4.170 -0.016 0.000 0.289 184 I C -0.356 175.756 176.117 -0.009 0.000 1.026 184 I CA -0.770 60.523 61.300 -0.013 0.000 1.078 184 I CB 1.766 39.757 38.000 -0.016 0.000 1.249 184 I HN 0.148 nan 8.210 nan 0.000 0.429 185 I N 5.407 125.971 120.570 -0.010 0.000 2.297 185 I HA 0.396 4.556 4.170 -0.016 0.000 0.291 185 I C 0.823 176.934 176.117 -0.010 0.000 1.033 185 I CA 0.049 61.345 61.300 -0.007 0.000 1.253 185 I CB 0.545 38.540 38.000 -0.009 0.000 1.396 185 I HN 0.638 nan 8.210 nan 0.000 0.476 186 G N 5.844 114.641 108.800 -0.005 0.000 2.671 186 G HA2 0.400 4.350 3.960 -0.016 0.000 0.275 186 G HA3 0.400 4.350 3.960 -0.016 0.000 0.275 186 G C 0.844 175.742 174.900 -0.004 0.000 1.368 186 G CA -0.515 44.581 45.100 -0.007 0.000 1.044 186 G HN 0.543 nan 8.290 nan 0.000 0.543 187 R N 0.192 120.690 120.500 -0.003 0.000 2.152 187 R HA -0.117 4.213 4.340 -0.016 0.000 0.232 187 R C 2.389 178.691 176.300 0.003 0.000 1.117 187 R CA 1.358 57.456 56.100 -0.002 0.000 0.981 187 R CB -0.167 30.132 30.300 -0.001 0.000 0.870 187 R HN 0.682 nan 8.270 nan 0.000 0.451 188 N N 1.311 120.015 118.700 0.008 0.000 2.149 188 N HA -0.195 4.535 4.740 -0.016 0.000 0.188 188 N C 1.585 177.102 175.510 0.012 0.000 1.019 188 N CA 1.497 54.555 53.050 0.013 0.000 0.857 188 N CB -0.333 38.165 38.487 0.019 0.000 0.997 188 N HN 0.287 nan 8.380 nan 0.000 0.426 189 L N -0.185 121.043 121.223 0.009 0.000 2.408 189 L HA 0.208 4.538 4.340 -0.016 0.000 0.215 189 L C 2.454 179.324 176.870 -0.000 0.000 1.081 189 L CA 0.021 54.867 54.840 0.009 0.000 0.840 189 L CB -0.177 41.888 42.059 0.011 0.000 1.002 189 L HN -0.003 nan 8.230 nan 0.000 0.468 190 L N 0.153 121.372 121.223 -0.008 0.000 2.083 190 L HA -0.187 4.143 4.340 -0.016 0.000 0.209 190 L C 2.853 179.714 176.870 -0.016 0.000 1.083 190 L CA 1.945 56.774 54.840 -0.019 0.000 0.752 190 L CB -1.002 41.045 42.059 -0.020 0.000 0.899 190 L HN 0.443 nan 8.230 nan 0.000 0.433 191 T N -3.465 111.085 114.554 -0.005 0.000 2.788 191 T HA -0.250 4.090 4.350 -0.016 0.000 0.268 191 T C 1.811 176.513 174.700 0.003 0.000 1.044 191 T CA 1.054 63.153 62.100 -0.001 0.000 1.139 191 T CB -0.295 68.575 68.868 0.003 0.000 0.867 191 T HN 0.339 nan 8.240 nan 0.000 0.454 192 Q N 0.832 120.637 119.800 0.008 0.000 2.124 192 Q HA 0.013 4.344 4.340 -0.016 0.000 0.202 192 Q C 2.339 178.353 176.000 0.023 0.000 0.977 192 Q CA 1.552 57.365 55.803 0.017 0.000 0.850 192 Q CB -0.339 28.412 28.738 0.023 0.000 0.901 192 Q HN 0.869 nan 8.270 nan 0.000 0.429 193 I N -4.129 116.446 120.570 0.009 0.000 3.812 193 I HA 0.318 4.479 4.170 -0.016 0.000 0.320 193 I C 0.798 176.900 176.117 -0.025 0.000 1.276 193 I CA 0.642 61.944 61.300 0.005 0.000 1.164 193 I CB -0.018 37.951 38.000 -0.052 0.000 1.009 193 I HN 0.172 nan 8.210 nan 0.000 0.431 194 G N 1.627 110.419 108.800 -0.013 0.000 2.137 194 G HA2 -0.194 3.756 3.960 -0.016 0.000 0.237 194 G HA3 -0.194 3.756 3.960 -0.016 0.000 0.237 194 G C 0.308 175.190 174.900 -0.029 0.000 1.002 194 G CA -0.011 45.082 45.100 -0.012 0.000 0.702 194 G HN 0.931 nan 8.290 nan 0.000 0.515 195 A N 0.129 122.925 122.820 -0.041 0.000 2.354 195 A HA 0.860 5.170 4.320 -0.016 0.000 0.269 195 A C 0.741 178.311 177.584 -0.022 0.000 1.109 195 A CA 1.016 53.027 52.037 -0.044 0.000 0.800 195 A CB 0.620 19.588 19.000 -0.053 0.000 1.045 195 A HN 1.834 nan 8.150 nan 0.000 0.489 196 T N -0.051 114.493 114.554 -0.016 0.000 2.906 196 T HA 0.668 5.009 4.350 -0.016 0.000 0.295 196 T C -0.547 174.158 174.700 0.009 0.000 1.075 196 T CA -0.702 61.396 62.100 -0.004 0.000 1.005 196 T CB 0.853 69.717 68.868 -0.006 0.000 1.136 196 T HN 0.431 nan 8.240 nan 0.000 0.498 197 L N 2.118 123.358 121.223 0.029 0.000 2.325 197 L HA 0.564 4.894 4.340 -0.016 0.000 0.279 197 L C 0.122 177.044 176.870 0.086 0.000 1.054 197 L CA -0.819 54.063 54.840 0.070 0.000 0.804 197 L CB 0.999 43.123 42.059 0.109 0.000 1.200 197 L HN 0.684 nan 8.230 nan 0.000 0.436 198 N N 3.453 122.226 118.700 0.123 0.000 2.310 198 N HA 0.630 5.360 4.740 -0.016 0.000 0.292 198 N C -1.292 174.347 175.510 0.216 0.000 1.049 198 N CA -0.311 52.783 53.050 0.072 0.000 0.849 198 N CB 2.776 41.279 38.487 0.027 0.000 1.532 198 N HN 0.390 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