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 1sdu_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLM 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 0.000 177.304 177.300 0.007 0.000 1.155 101 P CA 0.000 63.114 63.100 0.023 0.000 0.800 101 P CB 0.000 31.718 31.700 0.029 0.000 0.726 102 Q N 0.768 120.577 119.800 0.016 0.000 2.314 102 Q HA 0.660 5.001 4.340 0.001 0.000 0.259 102 Q C -1.013 175.000 176.000 0.022 0.000 0.951 102 Q CA -0.530 55.282 55.803 0.016 0.000 0.909 102 Q CB 0.634 29.386 28.738 0.023 0.000 1.236 102 Q HN 0.380 nan 8.270 nan 0.000 0.444 103 I N 4.209 124.786 120.570 0.012 0.000 2.382 103 I HA 0.272 4.443 4.170 0.001 0.000 0.286 103 I C 0.439 176.559 176.117 0.005 0.000 1.002 103 I CA -0.736 60.573 61.300 0.015 0.000 1.135 103 I CB 1.761 39.762 38.000 0.001 0.000 1.288 103 I HN 0.699 nan 8.210 nan 0.000 0.448 104 T N 3.534 118.106 114.554 0.030 0.000 2.788 104 T HA 0.508 4.859 4.350 0.001 0.000 0.280 104 T C 0.386 175.026 174.700 -0.100 0.000 0.984 104 T CA -0.565 61.521 62.100 -0.023 0.000 0.972 104 T CB 1.344 70.284 68.868 0.120 0.000 1.039 104 T HN 0.491 nan 8.240 nan 0.000 0.530 105 L N -0.329 120.694 121.223 -0.333 0.000 3.168 105 L HA 0.338 4.679 4.340 0.001 0.000 0.277 105 L C 0.870 177.553 176.870 -0.312 0.000 1.245 105 L CA -0.571 54.096 54.840 -0.288 0.000 1.035 105 L CB -0.108 41.774 42.059 -0.295 0.000 1.399 105 L HN 0.767 nan 8.230 nan 0.000 0.580 106 W N 1.278 122.575 121.300 -0.006 0.000 2.467 106 W HA -0.019 4.642 4.660 0.002 0.000 0.275 106 W C 0.945 177.460 176.519 -0.007 0.000 1.239 106 W CA 0.145 57.486 57.345 -0.007 0.000 1.266 106 W CB 0.056 29.513 29.460 -0.004 0.000 1.112 106 W HN 0.019 nan 8.180 nan 0.000 0.576 107 K N 0.344 120.852 120.400 0.180 0.000 2.350 107 K HA 0.514 4.835 4.320 0.001 0.000 0.241 107 K C -0.210 176.415 176.600 0.042 0.000 0.994 107 K CA -1.228 55.120 56.287 0.100 0.000 0.839 107 K CB 1.308 33.862 32.500 0.091 0.000 1.244 107 K HN -0.296 nan 8.250 nan 0.000 0.443 108 R N 1.942 122.457 120.500 0.025 0.000 2.585 108 R HA 0.029 4.370 4.340 0.001 0.000 0.275 108 R C -1.923 174.381 176.300 0.006 0.000 1.018 108 R CA -1.007 55.096 56.100 0.005 0.000 1.072 108 R CB -0.118 30.184 30.300 0.003 0.000 0.953 108 R HN 0.402 nan 8.270 nan 0.000 0.419 109 P HA 0.079 nan 4.420 nan 0.000 0.244 109 P C -0.693 176.605 177.300 -0.003 0.000 1.769 109 P CA 0.170 63.267 63.100 -0.005 0.000 1.102 109 P CB 0.101 31.790 31.700 -0.018 0.000 1.937 110 L N 3.200 124.426 121.223 0.004 0.000 2.312 110 L HA 0.509 4.849 4.340 0.001 0.000 0.281 110 L C 0.911 177.785 176.870 0.007 0.000 1.070 110 L CA -0.831 54.011 54.840 0.003 0.000 0.805 110 L CB 1.503 43.566 42.059 0.006 0.000 1.174 110 L HN 0.123 nan 8.230 nan 0.000 0.434 111 V N -0.869 119.049 119.914 0.005 0.000 3.102 111 V HA 0.602 4.722 4.120 0.001 0.000 0.312 111 V C -0.112 175.987 176.094 0.009 0.000 1.135 111 V CA -0.669 61.637 62.300 0.010 0.000 1.022 111 V CB 1.886 33.715 31.823 0.011 0.000 1.056 111 V HN 0.647 nan 8.190 nan 0.000 0.436 112 T N 4.137 118.699 114.554 0.013 0.000 2.817 112 T HA 0.664 5.014 4.350 0.001 0.000 0.293 112 T C 0.039 174.747 174.700 0.012 0.000 0.964 112 T CA 0.109 62.215 62.100 0.010 0.000 1.085 112 T CB 0.523 69.398 68.868 0.010 0.000 0.921 112 T HN 0.932 nan 8.240 nan 0.000 0.502 113 I N -0.256 120.317 120.570 0.005 0.000 2.910 113 I HA 0.798 4.969 4.170 0.001 0.000 0.310 113 I C -0.607 175.509 176.117 -0.002 0.000 1.043 113 I CA -1.312 59.991 61.300 0.004 0.000 1.053 113 I CB 2.129 40.128 38.000 -0.001 0.000 1.242 113 I HN 0.365 nan 8.210 nan 0.000 0.452 114 K N 4.389 124.787 120.400 -0.003 0.000 2.463 114 K HA 0.682 5.002 4.320 0.001 0.000 0.255 114 K C -1.843 174.747 176.600 -0.016 0.000 0.942 114 K CA -0.635 55.647 56.287 -0.010 0.000 0.814 114 K CB 2.102 34.598 32.500 -0.006 0.000 1.122 114 K HN 0.809 nan 8.250 nan 0.000 0.425 115 I N 2.811 123.365 120.570 -0.028 0.000 2.607 115 I HA 0.380 4.551 4.170 0.001 0.000 0.290 115 I C 0.423 176.508 176.117 -0.054 0.000 1.129 115 I CA 0.067 61.341 61.300 -0.043 0.000 1.042 115 I CB 1.784 39.750 38.000 -0.057 0.000 1.242 115 I HN 0.873 nan 8.210 nan 0.000 0.421 116 G N 4.557 113.323 108.800 -0.057 0.000 2.258 116 G HA2 -0.182 3.778 3.960 0.001 0.000 0.274 116 G HA3 -0.182 3.778 3.960 0.001 0.000 0.274 116 G C 1.087 175.967 174.900 -0.033 0.000 1.021 116 G CA 0.565 45.633 45.100 -0.052 0.000 0.798 116 G HN 2.092 nan 8.290 nan 0.000 0.507 117 G N -1.584 107.201 108.800 -0.025 0.000 2.184 117 G HA2 -0.286 3.675 3.960 0.001 0.000 0.264 117 G HA3 -0.286 3.675 3.960 0.001 0.000 0.264 117 G C 0.304 175.193 174.900 -0.018 0.000 0.975 117 G CA 1.485 46.575 45.100 -0.017 0.000 0.642 117 G HN 1.547 nan 8.290 nan 0.000 0.536 118 Q N 0.095 119.881 119.800 -0.023 0.000 2.256 118 Q HA 0.675 5.015 4.340 0.001 0.000 0.257 118 Q C 0.298 176.286 176.000 -0.019 0.000 0.936 118 Q CA -0.903 54.887 55.803 -0.021 0.000 0.903 118 Q CB 0.673 29.394 28.738 -0.027 0.000 1.263 118 Q HN 0.372 nan 8.270 nan 0.000 0.440 119 L N 3.818 125.032 121.223 -0.014 0.000 2.349 119 L HA 0.448 4.789 4.340 0.001 0.000 0.275 119 L C -0.153 176.709 176.870 -0.013 0.000 1.115 119 L CA -0.084 54.749 54.840 -0.011 0.000 0.820 119 L CB 0.704 42.758 42.059 -0.007 0.000 1.135 119 L HN 0.610 nan 8.230 nan 0.000 0.445 120 K N 2.070 122.463 120.400 -0.012 0.000 2.509 120 K HA 0.416 4.737 4.320 0.001 0.000 0.266 120 K C -1.204 175.391 176.600 -0.008 0.000 0.987 120 K CA -0.914 55.365 56.287 -0.013 0.000 0.868 120 K CB 2.694 35.183 32.500 -0.019 0.000 1.421 120 K HN 0.455 nan 8.250 nan 0.000 0.444 121 E N 0.883 121.079 120.200 -0.007 0.000 2.216 121 E HA 0.561 4.912 4.350 0.001 0.000 0.279 121 E C -1.531 175.065 176.600 -0.007 0.000 0.997 121 E CA -0.559 55.838 56.400 -0.004 0.000 0.817 121 E CB 1.395 31.094 29.700 -0.003 0.000 1.096 121 E HN 0.629 nan 8.360 nan 0.000 0.393 122 A N 3.829 126.646 122.820 -0.005 0.000 2.556 122 A HA 0.493 4.814 4.320 0.001 0.000 0.294 122 A C -1.766 175.814 177.584 -0.007 0.000 1.091 122 A CA -0.784 51.248 52.037 -0.008 0.000 0.704 122 A CB 1.351 20.346 19.000 -0.009 0.000 1.300 122 A HN 0.558 nan 8.150 nan 0.000 0.406 123 L N 1.515 122.733 121.223 -0.010 0.000 2.264 123 L HA 0.539 4.879 4.340 0.001 0.000 0.289 123 L C -0.739 176.123 176.870 -0.014 0.000 1.044 123 L CA -0.215 54.618 54.840 -0.012 0.000 0.807 123 L CB 0.554 42.604 42.059 -0.014 0.000 1.192 123 L HN 0.577 nan 8.230 nan 0.000 0.425 124 L N 5.268 126.481 121.223 -0.016 0.000 2.385 124 L HA 0.255 4.595 4.340 0.001 0.000 0.281 124 L C -0.346 176.509 176.870 -0.024 0.000 1.106 124 L CA 0.081 54.909 54.840 -0.020 0.000 0.856 124 L CB 0.210 42.255 42.059 -0.023 0.000 1.186 124 L HN 0.600 nan 8.230 nan 0.000 0.453 125 D N 1.990 122.377 120.400 -0.022 0.000 2.408 125 D HA 0.093 4.734 4.640 0.001 0.000 0.261 125 D C 1.162 177.448 176.300 -0.024 0.000 1.190 125 D CA -0.360 53.625 54.000 -0.025 0.000 0.910 125 D CB 1.353 42.139 40.800 -0.023 0.000 1.097 125 D HN 0.570 nan 8.370 nan 0.000 0.522 126 T N -0.470 114.068 114.554 -0.026 0.000 3.007 126 T HA 0.018 4.369 4.350 0.001 0.000 0.270 126 T C 1.713 176.399 174.700 -0.022 0.000 1.107 126 T CA 0.727 62.814 62.100 -0.022 0.000 1.118 126 T CB 0.084 68.940 68.868 -0.021 0.000 0.889 126 T HN 0.279 nan 8.240 nan 0.000 0.506 127 G N 0.697 109.480 108.800 -0.027 0.000 2.920 127 G HA2 0.470 4.431 3.960 0.001 0.000 0.208 127 G HA3 0.470 4.431 3.960 0.001 0.000 0.208 127 G C 0.493 175.377 174.900 -0.027 0.000 1.159 127 G CA 0.027 45.109 45.100 -0.029 0.000 0.784 127 G HN 0.811 nan 8.290 nan 0.000 0.535 128 A N 0.564 123.370 122.820 -0.024 0.000 2.260 128 A HA 0.503 4.824 4.320 0.001 0.000 0.308 128 A C 0.761 178.338 177.584 -0.013 0.000 1.254 128 A CA -0.473 51.552 52.037 -0.021 0.000 0.874 128 A CB 0.708 19.697 19.000 -0.019 0.000 1.153 128 A HN 0.078 nan 8.150 nan 0.000 0.527 129 D N 1.056 121.451 120.400 -0.010 0.000 2.178 129 D HA -0.045 4.596 4.640 0.001 0.000 0.202 129 D C -0.008 176.295 176.300 0.005 0.000 0.974 129 D CA 1.446 55.446 54.000 -0.001 0.000 0.841 129 D CB 0.272 41.074 40.800 0.003 0.000 0.953 129 D HN 0.623 nan 8.370 nan 0.000 0.478 130 D N -0.534 119.869 120.400 0.006 0.000 2.497 130 D HA 0.281 4.922 4.640 0.001 0.000 0.243 130 D C -0.348 175.958 176.300 0.009 0.000 1.039 130 D CA -0.359 53.650 54.000 0.014 0.000 1.052 130 D CB 1.512 42.326 40.800 0.023 0.000 1.344 130 D HN -0.285 nan 8.370 nan 0.000 0.553 131 T N 0.450 115.013 114.554 0.016 0.000 2.771 131 T HA 0.443 4.793 4.350 0.001 0.000 0.281 131 T C -0.594 174.115 174.700 0.015 0.000 0.982 131 T CA -0.525 61.581 62.100 0.011 0.000 0.978 131 T CB 1.185 70.061 68.868 0.013 0.000 0.930 131 T HN 0.112 nan 8.240 nan 0.000 0.447 132 V N 5.997 125.914 119.914 0.005 0.000 2.577 132 V HA 0.582 4.703 4.120 0.001 0.000 0.303 132 V C -1.417 174.673 176.094 -0.007 0.000 1.042 132 V CA -0.896 61.407 62.300 0.004 0.000 0.872 132 V CB 1.156 32.981 31.823 0.003 0.000 0.998 132 V HN 0.707 nan 8.190 nan 0.000 0.423 133 I N 4.762 125.324 120.570 -0.013 0.000 2.493 133 I HA 0.504 4.675 4.170 0.001 0.000 0.298 133 I C 0.587 176.686 176.117 -0.031 0.000 0.998 133 I CA -0.612 60.672 61.300 -0.026 0.000 1.137 133 I CB 1.853 39.827 38.000 -0.042 0.000 1.310 133 I HN 0.684 nan 8.210 nan 0.000 0.445 134 E N 3.286 123.467 120.200 -0.031 0.000 2.438 134 E HA -0.008 4.343 4.350 0.001 0.000 0.261 134 E C -0.235 176.339 176.600 -0.043 0.000 1.103 134 E CA -0.099 56.282 56.400 -0.032 0.000 0.959 134 E CB 0.431 30.114 29.700 -0.028 0.000 0.958 134 E HN 0.407 nan 8.360 nan 0.000 0.447 135 E N 1.728 121.902 120.200 -0.044 0.000 2.529 135 E HA -0.003 4.347 4.350 0.001 0.000 0.259 135 E C -0.022 176.546 176.600 -0.054 0.000 0.966 135 E CA 0.699 57.066 56.400 -0.054 0.000 0.937 135 E CB 0.164 29.834 29.700 -0.049 0.000 0.923 135 E HN 0.302 nan 8.360 nan 0.000 0.468 136 M N -0.811 118.749 119.600 -0.068 0.000 2.732 136 M HA 0.392 4.873 4.480 0.001 0.000 0.272 136 M C -1.200 175.057 176.300 -0.072 0.000 1.203 136 M CA -0.931 54.329 55.300 -0.066 0.000 0.841 136 M CB 1.801 34.355 32.600 -0.077 0.000 1.685 136 M HN 0.043 nan 8.290 nan 0.000 0.492 137 S N 1.787 117.456 115.700 -0.052 0.000 2.499 137 S HA 0.692 5.163 4.470 0.001 0.000 0.275 137 S C -0.914 173.639 174.600 -0.078 0.000 1.257 137 S CA -0.593 57.586 58.200 -0.035 0.000 1.050 137 S CB 0.692 63.888 63.200 -0.006 0.000 0.937 137 S HN 0.525 nan 8.310 nan 0.000 0.490 138 L N 5.928 127.088 121.223 -0.104 0.000 2.438 138 L HA 0.573 4.913 4.340 0.001 0.000 0.270 138 L C -2.747 174.075 176.870 -0.079 0.000 0.972 138 L CA -1.824 52.885 54.840 -0.217 0.000 0.831 138 L CB 1.457 43.162 42.059 -0.589 0.000 1.273 138 L HN 0.332 nan 8.230 nan 0.000 0.405 139 P HA 0.670 nan 4.420 nan 0.000 0.271 139 P C -0.408 176.966 177.300 0.123 0.000 1.220 139 P CA 0.004 63.144 63.100 0.066 0.000 0.768 139 P CB 0.965 32.687 31.700 0.036 0.000 0.848 140 G N 1.590 110.540 108.800 0.251 0.000 2.359 140 G HA2 0.068 4.028 3.960 0.001 0.000 0.314 140 G HA3 0.068 4.028 3.960 0.001 0.000 0.314 140 G C -1.403 173.719 174.900 0.369 0.000 1.364 140 G CA -1.110 44.178 45.100 0.313 0.000 0.978 140 G HN 0.450 nan 8.290 nan 0.000 0.615 141 R N -0.091 120.532 120.500 0.205 0.000 2.459 141 R HA 0.606 4.947 4.340 0.001 0.000 0.281 141 R C 0.007 176.276 176.300 -0.051 0.000 1.050 141 R CA -0.245 55.878 56.100 0.038 0.000 1.055 141 R CB 1.067 31.343 30.300 -0.040 0.000 1.045 141 R HN 0.704 nan 8.270 nan 0.000 0.495 142 W N 1.114 122.209 121.300 -0.343 0.000 3.029 142 W HA 0.528 5.189 4.660 0.001 0.000 0.339 142 W C -1.366 174.988 176.519 -0.275 0.000 1.198 142 W CA -1.200 55.816 57.345 -0.548 0.000 1.148 142 W CB 0.839 29.638 29.460 -1.102 0.000 1.451 142 W HN 0.508 nan 8.180 nan 0.000 0.564 143 K N 1.385 121.829 120.400 0.073 0.000 2.426 143 K HA 0.615 4.936 4.320 0.001 0.000 0.251 143 K C -2.867 173.894 176.600 0.268 0.000 0.941 143 K CA -1.814 54.498 56.287 0.042 0.000 0.808 143 K CB 2.515 35.002 32.500 -0.022 0.000 1.265 143 K HN -0.027 nan 8.250 nan 0.000 0.432 144 P HA 0.122 nan 4.420 nan 0.000 0.275 144 P C -1.371 176.003 177.300 0.123 0.000 1.227 144 P CA -0.205 63.043 63.100 0.246 0.000 0.781 144 P CB 0.985 32.816 31.700 0.219 0.000 0.906 145 K N 2.371 122.833 120.400 0.102 0.000 2.533 145 K HA 0.634 4.955 4.320 0.001 0.000 0.272 145 K C -1.375 175.273 176.600 0.080 0.000 0.985 145 K CA -0.877 55.456 56.287 0.078 0.000 0.876 145 K CB 1.699 34.245 32.500 0.078 0.000 1.452 145 K HN 0.344 nan 8.250 nan 0.000 0.439 146 M N 3.518 123.171 119.600 0.089 0.000 2.465 146 M HA 0.500 4.981 4.480 0.001 0.000 0.316 146 M C -0.593 175.840 176.300 0.223 0.000 1.121 146 M CA -0.992 54.394 55.300 0.143 0.000 0.934 146 M CB 1.943 34.600 32.600 0.096 0.000 1.692 146 M HN 0.578 nan 8.290 nan 0.000 0.444 147 I N -1.064 119.656 120.570 0.250 0.000 2.730 147 I HA 1.028 5.199 4.170 0.001 0.000 0.298 147 I C -0.487 175.652 176.117 0.036 0.000 1.089 147 I CA -0.803 60.601 61.300 0.173 0.000 1.041 147 I CB 2.266 40.303 38.000 0.063 0.000 1.235 147 I HN 0.675 nan 8.210 nan 0.000 0.423 148 G N 1.923 110.544 108.800 -0.297 0.000 2.524 148 G HA2 0.780 4.741 3.960 0.001 0.000 0.310 148 G HA3 0.780 4.741 3.960 0.001 0.000 0.310 148 G C -0.787 173.841 174.900 -0.455 0.000 1.279 148 G CA -0.562 44.001 45.100 -0.894 0.000 0.974 148 G HN 1.108 nan 8.290 nan 0.000 0.484 149 G N -0.083 108.488 108.800 -0.383 0.000 2.947 149 G HA2 0.489 4.450 3.960 0.001 0.000 0.293 149 G HA3 0.489 4.450 3.960 0.001 0.000 0.293 149 G C -0.704 174.085 174.900 -0.186 0.000 1.243 149 G CA -0.858 44.111 45.100 -0.217 0.000 0.802 149 G HN 0.564 nan 8.290 nan 0.000 0.560 150 I N 1.709 122.210 120.570 -0.116 0.000 2.683 150 I HA 0.298 4.468 4.170 0.001 0.000 0.286 150 I C 1.675 177.744 176.117 -0.080 0.000 1.175 150 I CA 1.985 63.234 61.300 -0.086 0.000 1.429 150 I CB 0.099 38.063 38.000 -0.060 0.000 1.371 150 I HN 1.353 nan 8.210 nan 0.000 0.569 151 G N 4.051 112.812 108.800 -0.064 0.000 2.195 151 G HA2 -0.038 3.923 3.960 0.001 0.000 0.246 151 G HA3 -0.038 3.923 3.960 0.001 0.000 0.246 151 G C 0.594 175.468 174.900 -0.043 0.000 0.984 151 G CA 0.151 45.226 45.100 -0.043 0.000 0.633 151 G HN 1.636 nan 8.290 nan 0.000 0.525 152 G N -1.519 107.219 108.800 -0.104 0.000 2.352 152 G HA2 0.380 4.341 3.960 0.001 0.000 0.324 152 G HA3 0.380 4.341 3.960 0.001 0.000 0.324 152 G C -0.532 174.233 174.900 -0.225 0.000 1.249 152 G CA -0.218 44.829 45.100 -0.089 0.000 1.053 152 G HN 1.065 nan 8.290 nan 0.000 0.492 153 F N 0.743 120.694 119.950 0.001 0.000 2.432 153 F HA 0.803 5.330 4.527 0.000 0.000 0.329 153 F C 1.083 176.884 175.800 0.001 0.000 1.076 153 F CA -0.208 57.793 58.000 0.002 0.000 1.018 153 F CB 1.757 40.759 39.000 0.004 0.000 1.201 153 F HN 0.632 nan 8.300 nan 0.000 0.489 154 I N -1.118 119.562 120.570 0.183 0.000 2.934 154 I HA 0.586 4.756 4.170 0.001 0.000 0.306 154 I C -1.400 174.785 176.117 0.113 0.000 1.110 154 I CA -1.245 60.120 61.300 0.110 0.000 1.019 154 I CB 2.277 40.305 38.000 0.048 0.000 1.227 154 I HN 0.388 nan 8.210 nan 0.000 0.434 155 K N 3.435 123.878 120.400 0.072 0.000 2.234 155 K HA 0.631 4.952 4.320 0.001 0.000 0.282 155 K C -0.593 176.023 176.600 0.026 0.000 1.039 155 K CA -0.619 55.701 56.287 0.054 0.000 0.928 155 K CB 1.859 34.383 32.500 0.040 0.000 1.039 155 K HN 0.582 nan 8.250 nan 0.000 0.470 156 V N -0.242 119.688 119.914 0.027 0.000 3.102 156 V HA 0.561 4.682 4.120 0.001 0.000 0.312 156 V C -0.837 175.243 176.094 -0.023 0.000 1.135 156 V CA -1.395 60.903 62.300 -0.005 0.000 1.022 156 V CB 1.914 33.751 31.823 0.024 0.000 1.056 156 V HN 0.666 nan 8.190 nan 0.000 0.436 157 R N 1.685 122.126 120.500 -0.099 0.000 2.229 157 R HA 0.459 4.800 4.340 0.001 0.000 0.328 157 R C -0.486 175.826 176.300 0.020 0.000 1.009 157 R CA -0.341 55.661 56.100 -0.163 0.000 0.864 157 R CB 1.435 31.343 30.300 -0.653 0.000 1.085 157 R HN 0.872 nan 8.270 nan 0.000 0.453 158 Q N 3.560 123.403 119.800 0.071 0.000 2.331 158 Q HA 0.182 4.523 4.340 0.001 0.000 0.257 158 Q C -1.408 174.621 176.000 0.048 0.000 0.957 158 Q CA -0.450 55.413 55.803 0.099 0.000 0.923 158 Q CB 0.673 29.465 28.738 0.089 0.000 1.212 158 Q HN 0.500 nan 8.270 nan 0.000 0.443 159 Y N 2.392 122.764 120.300 0.121 0.000 2.335 159 Y HA 0.317 4.868 4.550 0.001 0.000 0.338 159 Y C -0.269 175.677 175.900 0.076 0.000 0.977 159 Y CA -0.854 57.317 58.100 0.119 0.000 1.114 159 Y CB 1.465 39.983 38.460 0.097 0.000 1.182 159 Y HN 0.584 nan 8.280 nan 0.000 0.463 160 D N 1.893 122.412 120.400 0.198 0.000 2.217 160 D HA 0.169 4.810 4.640 0.001 0.000 0.248 160 D C -0.187 176.182 176.300 0.116 0.000 1.008 160 D CA -0.398 53.677 54.000 0.126 0.000 0.914 160 D CB 1.452 42.301 40.800 0.081 0.000 1.182 160 D HN 0.621 nan 8.370 nan 0.000 0.451 161 Q N 0.331 120.180 119.800 0.083 0.000 2.463 161 Q HA -0.165 4.176 4.340 0.001 0.000 0.299 161 Q C -0.949 175.088 176.000 0.063 0.000 1.353 161 Q CA 0.238 56.078 55.803 0.063 0.000 0.828 161 Q CB -0.601 28.170 28.738 0.054 0.000 1.157 161 Q HN 0.361 nan 8.270 nan 0.000 0.436 162 I N 1.589 122.197 120.570 0.063 0.000 2.365 162 I HA 0.269 4.440 4.170 0.001 0.000 0.291 162 I C 0.984 177.114 176.117 0.021 0.000 1.004 162 I CA -0.431 60.892 61.300 0.039 0.000 1.311 162 I CB 0.994 39.008 38.000 0.024 0.000 1.401 162 I HN 0.220 nan 8.210 nan 0.000 0.491 163 I N 7.101 127.678 120.570 0.012 0.000 2.471 163 I HA 0.257 4.427 4.170 0.001 0.000 0.286 163 I C 0.114 176.231 176.117 -0.000 0.000 1.079 163 I CA 0.206 61.511 61.300 0.009 0.000 1.398 163 I CB 0.741 38.745 38.000 0.007 0.000 1.403 163 I HN 0.452 nan 8.210 nan 0.000 0.530 164 I N 5.594 126.168 120.570 0.006 0.000 2.692 164 I HA 0.339 4.509 4.170 0.001 0.000 0.293 164 I C -1.047 175.079 176.117 0.014 0.000 1.200 164 I CA -0.522 60.780 61.300 0.003 0.000 1.036 164 I CB 2.191 40.191 38.000 -0.001 0.000 1.258 164 I HN 0.492 nan 8.210 nan 0.000 0.421 165 E N 7.075 127.283 120.200 0.013 0.000 2.156 165 E HA 0.572 4.923 4.350 0.001 0.000 0.279 165 E C -1.455 175.166 176.600 0.034 0.000 0.965 165 E CA -0.280 56.135 56.400 0.025 0.000 0.789 165 E CB 1.256 30.964 29.700 0.014 0.000 1.098 165 E HN 0.503 nan 8.360 nan 0.000 0.397 166 I N 3.869 124.476 120.570 0.062 0.000 2.411 166 I HA 0.395 4.566 4.170 0.001 0.000 0.284 166 I C 0.123 176.299 176.117 0.100 0.000 1.012 166 I CA -0.778 60.557 61.300 0.057 0.000 1.119 166 I CB 1.650 39.673 38.000 0.038 0.000 1.261 166 I HN 0.780 nan 8.210 nan 0.000 0.448 167 A N 4.771 127.637 122.820 0.077 0.000 2.748 167 A HA -0.110 4.211 4.320 0.001 0.000 0.297 167 A C 1.476 179.164 177.584 0.173 0.000 1.508 167 A CA 1.054 53.155 52.037 0.107 0.000 0.799 167 A CB -1.839 17.217 19.000 0.094 0.000 1.011 167 A HN 1.855 nan 8.150 nan 0.000 0.500 168 G N -2.768 106.089 108.800 0.095 0.000 2.176 168 G HA2 -0.207 3.754 3.960 0.001 0.000 0.253 168 G HA3 -0.207 3.754 3.960 0.001 0.000 0.253 168 G C -0.136 174.714 174.900 -0.085 0.000 0.979 168 G CA 0.977 46.082 45.100 0.008 0.000 0.641 168 G HN 1.739 nan 8.290 nan 0.000 0.530 169 H N -0.115 118.956 119.070 0.001 0.000 2.469 169 H HA 0.627 5.184 4.556 0.001 0.000 0.342 169 H C 0.230 175.559 175.328 0.001 0.000 1.115 169 H CA -0.445 55.603 56.048 0.001 0.000 1.204 169 H CB 1.501 31.264 29.762 0.002 0.000 1.492 169 H HN 0.239 nan 8.280 nan 0.000 0.499 170 K N 1.852 122.302 120.400 0.083 0.000 2.249 170 K HA 0.692 5.013 4.320 0.001 0.000 0.280 170 K C -0.919 175.715 176.600 0.057 0.000 1.033 170 K CA -0.517 55.801 56.287 0.051 0.000 0.946 170 K CB 0.579 33.093 32.500 0.024 0.000 1.005 170 K HN 0.731 nan 8.250 nan 0.000 0.469 171 A N 4.436 127.281 122.820 0.041 0.000 2.454 171 A HA 0.711 5.032 4.320 0.001 0.000 0.302 171 A C -1.159 176.441 177.584 0.026 0.000 1.079 171 A CA -0.880 51.177 52.037 0.033 0.000 0.731 171 A CB 0.962 19.980 19.000 0.030 0.000 1.299 171 A HN 0.707 nan 8.150 nan 0.000 0.413 172 I N 1.419 122.004 120.570 0.026 0.000 2.503 172 I HA 0.621 4.792 4.170 0.001 0.000 0.282 172 I C 0.350 176.485 176.117 0.030 0.000 1.059 172 I CA -0.167 61.149 61.300 0.026 0.000 1.081 172 I CB 1.780 39.795 38.000 0.025 0.000 1.210 172 I HN 0.961 nan 8.210 nan 0.000 0.450 173 G N 3.284 112.105 108.800 0.035 0.000 2.494 173 G HA2 0.352 4.312 3.960 0.001 0.000 0.308 173 G HA3 0.352 4.312 3.960 0.001 0.000 0.308 173 G C -1.229 173.704 174.900 0.054 0.000 1.263 173 G CA -0.421 44.703 45.100 0.040 0.000 0.840 173 G HN 0.250 nan 8.290 nan 0.000 0.479 174 T N 0.523 115.111 114.554 0.056 0.000 2.814 174 T HA 0.506 4.857 4.350 0.001 0.000 0.297 174 T C -0.282 174.463 174.700 0.076 0.000 0.956 174 T CA 0.080 62.227 62.100 0.077 0.000 1.123 174 T CB 1.181 70.090 68.868 0.068 0.000 0.902 174 T HN 0.520 nan 8.240 nan 0.000 0.528 175 V N 5.442 125.421 119.914 0.108 0.000 2.531 175 V HA 0.419 4.540 4.120 0.001 0.000 0.301 175 V C -0.139 176.043 176.094 0.146 0.000 1.034 175 V CA -0.897 61.455 62.300 0.086 0.000 0.865 175 V CB 1.579 33.422 31.823 0.033 0.000 0.995 175 V HN 0.726 nan 8.190 nan 0.000 0.424 176 L N 4.920 126.203 121.223 0.100 0.000 2.325 176 L HA 0.713 5.053 4.340 0.001 0.000 0.279 176 L C -0.608 176.309 176.870 0.078 0.000 1.054 176 L CA -0.782 54.123 54.840 0.108 0.000 0.804 176 L CB 1.751 43.851 42.059 0.067 0.000 1.200 176 L HN 0.329 nan 8.230 nan 0.000 0.436 177 V N 1.610 121.574 119.914 0.083 0.000 2.483 177 V HA 0.919 5.039 4.120 0.001 0.000 0.297 177 V C 0.257 176.335 176.094 -0.027 0.000 1.027 177 V CA -0.229 62.083 62.300 0.019 0.000 0.855 177 V CB 1.347 33.188 31.823 0.029 0.000 0.995 177 V HN 1.024 nan 8.190 nan 0.000 0.424 178 G N 5.114 113.894 108.800 -0.033 0.000 2.340 178 G HA2 0.452 4.412 3.960 0.001 0.000 0.299 178 G HA3 0.452 4.412 3.960 0.001 0.000 0.299 178 G C -3.138 171.745 174.900 -0.028 0.000 1.291 178 G CA -0.494 44.582 45.100 -0.040 0.000 0.841 178 G HN 0.376 nan 8.290 nan 0.000 0.500 179 P HA 0.185 nan 4.420 nan 0.000 0.225 179 P C 0.308 177.601 177.300 -0.012 0.000 1.768 179 P CA 0.269 63.360 63.100 -0.016 0.000 0.943 179 P CB -0.145 31.548 31.700 -0.011 0.000 1.936 180 T N 1.611 116.156 114.554 -0.015 0.000 2.913 180 T HA 0.229 4.580 4.350 0.001 0.000 0.297 180 T C -1.318 173.373 174.700 -0.015 0.000 1.029 180 T CA -1.535 60.556 62.100 -0.015 0.000 1.104 180 T CB 0.505 69.364 68.868 -0.015 0.000 0.964 180 T HN 0.010 nan 8.240 nan 0.000 0.532 181 P HA 0.103 nan 4.420 nan 0.000 0.223 181 P C -0.181 177.111 177.300 -0.014 0.000 1.151 181 P CA 0.469 63.560 63.100 -0.014 0.000 0.787 181 P CB -0.003 31.688 31.700 -0.015 0.000 0.788 182 V N -4.944 114.961 119.914 -0.015 0.000 3.087 182 V HA 0.512 4.633 4.120 0.001 0.000 0.306 182 V C -1.035 175.050 176.094 -0.016 0.000 1.187 182 V CA -1.409 60.882 62.300 -0.014 0.000 0.999 182 V CB 1.902 33.717 31.823 -0.014 0.000 1.049 182 V HN -0.269 nan 8.190 nan 0.000 0.431 183 N N 2.309 121.000 118.700 -0.015 0.000 2.497 183 N HA 0.529 5.270 4.740 0.001 0.000 0.268 183 N C -0.757 174.744 175.510 -0.014 0.000 1.171 183 N CA 0.237 53.277 53.050 -0.016 0.000 0.948 183 N CB 1.128 39.605 38.487 -0.017 0.000 1.069 183 N HN 0.749 nan 8.380 nan 0.000 0.460 184 I N 3.158 123.720 120.570 -0.014 0.000 2.418 184 I HA 0.279 4.450 4.170 0.001 0.000 0.287 184 I C -0.339 175.772 176.117 -0.010 0.000 1.008 184 I CA -0.748 60.544 61.300 -0.013 0.000 1.104 184 I CB 1.660 39.651 38.000 -0.015 0.000 1.264 184 I HN 0.157 nan 8.210 nan 0.000 0.438 185 I N 5.635 126.199 120.570 -0.010 0.000 2.297 185 I HA 0.365 4.536 4.170 0.001 0.000 0.291 185 I C 0.875 176.986 176.117 -0.009 0.000 1.033 185 I CA 0.041 61.336 61.300 -0.008 0.000 1.253 185 I CB 0.499 38.494 38.000 -0.009 0.000 1.396 185 I HN 0.603 nan 8.210 nan 0.000 0.476 186 G N 5.773 114.570 108.800 -0.005 0.000 2.557 186 G HA2 0.383 4.344 3.960 0.001 0.000 0.302 186 G HA3 0.383 4.344 3.960 0.001 0.000 0.302 186 G C 0.867 175.764 174.900 -0.004 0.000 1.311 186 G CA -0.532 44.564 45.100 -0.006 0.000 1.030 186 G HN 0.563 nan 8.290 nan 0.000 0.509 187 R N 0.110 120.608 120.500 -0.004 0.000 2.120 187 R HA -0.124 4.217 4.340 0.001 0.000 0.234 187 R C 2.400 178.701 176.300 0.002 0.000 1.123 187 R CA 1.395 57.494 56.100 -0.003 0.000 0.975 187 R CB -0.173 30.126 30.300 -0.002 0.000 0.866 187 R HN 0.699 nan 8.270 nan 0.000 0.446 188 N N 1.328 120.032 118.700 0.007 0.000 2.149 188 N HA -0.193 4.547 4.740 0.001 0.000 0.188 188 N C 1.567 177.084 175.510 0.011 0.000 1.019 188 N CA 1.490 54.547 53.050 0.012 0.000 0.857 188 N CB -0.297 38.201 38.487 0.018 0.000 0.997 188 N HN 0.294 nan 8.380 nan 0.000 0.426 189 L N -0.568 120.660 121.223 0.008 0.000 2.408 189 L HA 0.233 4.574 4.340 0.001 0.000 0.215 189 L C 2.564 179.434 176.870 -0.000 0.000 1.081 189 L CA 0.133 54.978 54.840 0.008 0.000 0.840 189 L CB -0.216 41.849 42.059 0.010 0.000 1.002 189 L HN -0.012 nan 8.230 nan 0.000 0.468 190 M N 0.155 119.751 119.600 -0.007 0.000 2.213 190 M HA -0.160 4.321 4.480 0.001 0.000 0.263 190 M C 2.443 178.732 176.300 -0.018 0.000 1.062 190 M CA 2.266 57.555 55.300 -0.019 0.000 1.105 190 M CB -0.670 31.917 32.600 -0.021 0.000 1.385 190 M HN 0.412 nan 8.290 nan 0.000 0.417 191 T N -1.587 112.962 114.554 -0.008 0.000 2.788 191 T HA -0.174 4.177 4.350 0.001 0.000 0.268 191 T C 1.686 176.385 174.700 -0.001 0.000 1.044 191 T CA 1.154 63.251 62.100 -0.005 0.000 1.139 191 T CB -0.440 68.429 68.868 0.001 0.000 0.867 191 T HN 0.476 nan 8.240 nan 0.000 0.454 192 Q N 1.005 120.808 119.800 0.005 0.000 2.119 192 Q HA 0.048 4.389 4.340 0.001 0.000 0.201 192 Q C 2.443 178.454 176.000 0.018 0.000 0.972 192 Q CA 1.526 57.337 55.803 0.014 0.000 0.847 192 Q CB -0.456 28.294 28.738 0.020 0.000 0.903 192 Q HN 0.857 nan 8.270 nan 0.000 0.433 193 I N -3.668 116.904 120.570 0.003 0.000 3.684 193 I HA 0.305 4.476 4.170 0.001 0.000 0.304 193 I C 0.841 176.927 176.117 -0.053 0.000 1.278 193 I CA 0.664 61.956 61.300 -0.012 0.000 1.272 193 I CB -0.084 37.880 38.000 -0.059 0.000 1.029 193 I HN 0.176 nan 8.210 nan 0.000 0.458 194 G N 1.591 110.372 108.800 -0.031 0.000 2.137 194 G HA2 -0.194 3.766 3.960 0.001 0.000 0.237 194 G HA3 -0.194 3.766 3.960 0.001 0.000 0.237 194 G C 0.313 175.184 174.900 -0.049 0.000 1.002 194 G CA -0.025 45.057 45.100 -0.030 0.000 0.702 194 G HN 0.942 nan 8.290 nan 0.000 0.515 195 A N 0.267 123.052 122.820 -0.057 0.000 2.401 195 A HA 0.818 5.139 4.320 0.001 0.000 0.259 195 A C 0.781 178.346 177.584 -0.032 0.000 1.103 195 A CA 1.089 53.092 52.037 -0.056 0.000 0.789 195 A CB 0.507 19.471 19.000 -0.060 0.000 1.035 195 A HN 1.854 nan 8.150 nan 0.000 0.491 196 T N 0.221 114.759 114.554 -0.026 0.000 2.906 196 T HA 0.668 5.019 4.350 0.001 0.000 0.295 196 T C -0.475 174.225 174.700 -0.001 0.000 1.075 196 T CA -0.740 61.353 62.100 -0.012 0.000 1.005 196 T CB 0.837 69.696 68.868 -0.015 0.000 1.136 196 T HN 0.426 nan 8.240 nan 0.000 0.498 197 L N 2.196 123.431 121.223 0.020 0.000 2.334 197 L HA 0.554 4.895 4.340 0.001 0.000 0.277 197 L C 0.168 177.080 176.870 0.070 0.000 1.075 197 L CA -0.782 54.092 54.840 0.057 0.000 0.804 197 L CB 0.833 42.948 42.059 0.093 0.000 1.174 197 L HN 0.687 nan 8.230 nan 0.000 0.438 198 N N 3.314 122.072 118.700 0.097 0.000 2.264 198 N HA 0.655 5.396 4.740 0.001 0.000 0.288 198 N C -1.240 174.366 175.510 0.160 0.000 1.094 198 N CA -0.337 52.734 53.050 0.034 0.000 0.817 198 N CB 2.922 41.403 38.487 -0.010 0.000 1.604 198 N HN 0.415 nan 8.380 nan 0.000 0.473 199 F N 0.000 119.935 119.950 -0.025 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 199 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574