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 1d4h_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.307 177.300 0.012 0.000 1.155 101 P CA 0.000 63.115 63.100 0.025 0.000 0.800 101 P CB 0.000 31.715 31.700 0.025 0.000 0.726 102 Q N 1.699 121.511 119.800 0.021 0.000 2.333 102 Q HA 0.669 5.017 4.340 0.014 0.000 0.265 102 Q C -1.177 174.840 176.000 0.029 0.000 0.989 102 Q CA -0.579 55.237 55.803 0.023 0.000 0.842 102 Q CB 0.925 29.682 28.738 0.031 0.000 1.262 102 Q HN 0.424 nan 8.270 nan 0.000 0.451 103 I N 4.027 124.610 120.570 0.021 0.000 2.362 103 I HA 0.286 4.465 4.170 0.014 0.000 0.289 103 I C 0.484 176.616 176.117 0.025 0.000 0.994 103 I CA -0.736 60.579 61.300 0.025 0.000 1.158 103 I CB 1.749 39.753 38.000 0.007 0.000 1.315 103 I HN 0.688 nan 8.210 nan 0.000 0.451 104 T N 3.573 118.162 114.554 0.058 0.000 2.788 104 T HA 0.495 4.853 4.350 0.014 0.000 0.280 104 T C 0.440 175.113 174.700 -0.044 0.000 0.984 104 T CA -0.634 61.490 62.100 0.040 0.000 0.972 104 T CB 1.332 70.339 68.868 0.233 0.000 1.039 104 T HN 0.480 nan 8.240 nan 0.000 0.530 105 L N -0.427 120.648 121.223 -0.247 0.000 3.066 105 L HA 0.334 4.683 4.340 0.014 0.000 0.265 105 L C 0.941 177.630 176.870 -0.301 0.000 1.232 105 L CA -0.571 54.117 54.840 -0.254 0.000 1.031 105 L CB -0.254 41.641 42.059 -0.272 0.000 1.379 105 L HN 0.750 nan 8.230 nan 0.000 0.563 106 W N 1.193 122.490 121.300 -0.006 0.000 2.425 106 W HA -0.062 4.607 4.660 0.014 0.000 0.277 106 W C 1.335 177.849 176.519 -0.008 0.000 1.231 106 W CA 0.199 57.539 57.345 -0.007 0.000 1.248 106 W CB 0.052 29.509 29.460 -0.005 0.000 1.117 106 W HN 0.290 nan 8.180 nan 0.000 0.568 107 Q N -0.573 119.320 119.800 0.154 0.000 2.496 107 Q HA 0.511 4.859 4.340 0.014 0.000 0.286 107 Q C -0.393 175.627 176.000 0.033 0.000 1.103 107 Q CA -1.212 54.644 55.803 0.088 0.000 0.813 107 Q CB 1.081 29.874 28.738 0.091 0.000 1.444 107 Q HN -0.086 nan 8.270 nan 0.000 0.443 108 R N 1.462 121.973 120.500 0.019 0.000 2.585 108 R HA 0.097 4.446 4.340 0.014 0.000 0.275 108 R C -1.872 174.429 176.300 0.002 0.000 1.018 108 R CA -0.963 55.137 56.100 0.000 0.000 1.072 108 R CB 0.025 30.324 30.300 -0.001 0.000 0.953 108 R HN 0.462 nan 8.270 nan 0.000 0.419 109 P HA 0.052 nan 4.420 nan 0.000 0.237 109 P C -0.736 176.560 177.300 -0.006 0.000 1.788 109 P CA 0.259 63.354 63.100 -0.008 0.000 1.061 109 P CB 0.089 31.777 31.700 -0.020 0.000 1.967 110 L N 3.083 124.307 121.223 0.001 0.000 2.312 110 L HA 0.510 4.858 4.340 0.014 0.000 0.281 110 L C 0.900 177.771 176.870 0.002 0.000 1.070 110 L CA -0.825 54.015 54.840 -0.000 0.000 0.805 110 L CB 1.613 43.673 42.059 0.003 0.000 1.174 110 L HN 0.112 nan 8.230 nan 0.000 0.434 111 V N -0.752 119.162 119.914 -0.000 0.000 3.160 111 V HA 0.624 4.752 4.120 0.014 0.000 0.310 111 V C -0.206 175.890 176.094 0.004 0.000 1.181 111 V CA -0.661 61.641 62.300 0.003 0.000 1.047 111 V CB 1.954 33.776 31.823 -0.001 0.000 1.068 111 V HN 0.629 nan 8.190 nan 0.000 0.441 112 T N 3.517 118.077 114.554 0.009 0.000 2.799 112 T HA 0.727 5.085 4.350 0.014 0.000 0.286 112 T C -0.089 174.618 174.700 0.011 0.000 0.973 112 T CA -0.008 62.098 62.100 0.009 0.000 1.035 112 T CB 0.640 69.515 68.868 0.011 0.000 0.932 112 T HN 0.915 nan 8.240 nan 0.000 0.469 113 I N -0.152 120.422 120.570 0.006 0.000 2.846 113 I HA 0.759 4.937 4.170 0.014 0.000 0.307 113 I C -0.627 175.492 176.117 0.004 0.000 1.053 113 I CA -1.236 60.069 61.300 0.008 0.000 1.050 113 I CB 2.171 40.172 38.000 0.002 0.000 1.239 113 I HN 0.358 nan 8.210 nan 0.000 0.439 114 K N 5.255 125.658 120.400 0.005 0.000 2.413 114 K HA 0.702 5.030 4.320 0.014 0.000 0.257 114 K C -1.866 174.731 176.600 -0.005 0.000 0.946 114 K CA -0.675 55.611 56.287 -0.000 0.000 0.823 114 K CB 2.181 34.683 32.500 0.003 0.000 1.109 114 K HN 0.848 nan 8.250 nan 0.000 0.427 115 I N 2.589 123.151 120.570 -0.014 0.000 2.644 115 I HA 0.351 4.530 4.170 0.014 0.000 0.291 115 I C 0.237 176.335 176.117 -0.031 0.000 1.180 115 I CA 0.071 61.358 61.300 -0.023 0.000 1.040 115 I CB 1.834 39.815 38.000 -0.031 0.000 1.255 115 I HN 0.882 nan 8.210 nan 0.000 0.422 116 G N 4.606 113.387 108.800 -0.032 0.000 2.249 116 G HA2 -0.136 3.832 3.960 0.014 0.000 0.273 116 G HA3 -0.136 3.832 3.960 0.014 0.000 0.273 116 G C 1.037 175.922 174.900 -0.024 0.000 1.036 116 G CA 0.474 45.553 45.100 -0.035 0.000 0.824 116 G HN 2.124 nan 8.290 nan 0.000 0.504 117 G N -2.028 106.761 108.800 -0.017 0.000 2.168 117 G HA2 -0.248 3.720 3.960 0.014 0.000 0.263 117 G HA3 -0.248 3.720 3.960 0.014 0.000 0.263 117 G C 0.205 175.097 174.900 -0.013 0.000 0.977 117 G CA 1.301 46.394 45.100 -0.013 0.000 0.659 117 G HN 1.250 nan 8.290 nan 0.000 0.533 118 Q N -0.765 119.026 119.800 -0.016 0.000 2.345 118 Q HA 0.716 5.065 4.340 0.014 0.000 0.268 118 Q C 0.032 176.024 176.000 -0.012 0.000 1.054 118 Q CA -0.889 54.905 55.803 -0.015 0.000 0.835 118 Q CB 2.021 30.747 28.738 -0.020 0.000 1.339 118 Q HN 0.292 nan 8.270 nan 0.000 0.447 119 L N 2.088 123.306 121.223 -0.009 0.000 2.312 119 L HA 0.518 4.866 4.340 0.014 0.000 0.281 119 L C -0.207 176.658 176.870 -0.008 0.000 1.070 119 L CA -0.241 54.595 54.840 -0.006 0.000 0.805 119 L CB 0.706 42.764 42.059 -0.003 0.000 1.174 119 L HN 0.459 nan 8.230 nan 0.000 0.434 120 K N 2.184 122.579 120.400 -0.007 0.000 2.509 120 K HA 0.492 4.821 4.320 0.014 0.000 0.266 120 K C -1.287 175.310 176.600 -0.006 0.000 0.987 120 K CA -0.926 55.355 56.287 -0.009 0.000 0.868 120 K CB 2.589 35.081 32.500 -0.014 0.000 1.421 120 K HN 0.456 nan 8.250 nan 0.000 0.444 121 E N 0.640 120.836 120.200 -0.006 0.000 2.191 121 E HA 0.595 4.954 4.350 0.014 0.000 0.278 121 E C -1.148 175.448 176.600 -0.007 0.000 0.972 121 E CA -0.785 55.612 56.400 -0.004 0.000 0.804 121 E CB 1.891 31.589 29.700 -0.003 0.000 1.110 121 E HN 0.564 nan 8.360 nan 0.000 0.394 122 A N 2.459 125.275 122.820 -0.006 0.000 2.556 122 A HA 0.559 4.887 4.320 0.014 0.000 0.294 122 A C -1.685 175.893 177.584 -0.009 0.000 1.091 122 A CA -0.724 51.308 52.037 -0.009 0.000 0.704 122 A CB 1.227 20.221 19.000 -0.009 0.000 1.300 122 A HN 0.470 nan 8.150 nan 0.000 0.406 123 L N 1.213 122.429 121.223 -0.012 0.000 2.275 123 L HA 0.556 4.904 4.340 0.014 0.000 0.288 123 L C -0.765 176.094 176.870 -0.017 0.000 1.046 123 L CA -0.272 54.559 54.840 -0.014 0.000 0.805 123 L CB 0.787 42.837 42.059 -0.016 0.000 1.193 123 L HN 0.581 nan 8.230 nan 0.000 0.426 124 L N 5.002 126.213 121.223 -0.019 0.000 2.325 124 L HA 0.279 4.628 4.340 0.014 0.000 0.284 124 L C -0.504 176.352 176.870 -0.024 0.000 1.089 124 L CA -0.059 54.767 54.840 -0.023 0.000 0.836 124 L CB 0.354 42.397 42.059 -0.027 0.000 1.184 124 L HN 0.589 nan 8.230 nan 0.000 0.444 125 D N 1.907 122.293 120.400 -0.023 0.000 2.454 125 D HA 0.114 4.762 4.640 0.014 0.000 0.247 125 D C 1.163 177.449 176.300 -0.022 0.000 1.129 125 D CA -0.397 53.588 54.000 -0.024 0.000 0.877 125 D CB 1.552 42.337 40.800 -0.024 0.000 1.082 125 D HN 0.568 nan 8.370 nan 0.000 0.537 126 T N -0.139 114.402 114.554 -0.023 0.000 3.035 126 T HA 0.019 4.378 4.350 0.014 0.000 0.268 126 T C 1.691 176.380 174.700 -0.018 0.000 1.109 126 T CA 0.702 62.792 62.100 -0.017 0.000 1.119 126 T CB 0.058 68.918 68.868 -0.013 0.000 0.900 126 T HN 0.308 nan 8.240 nan 0.000 0.503 127 G N 0.649 109.434 108.800 -0.024 0.000 2.985 127 G HA2 0.489 4.458 3.960 0.014 0.000 0.209 127 G HA3 0.489 4.458 3.960 0.014 0.000 0.209 127 G C 0.453 175.335 174.900 -0.029 0.000 1.165 127 G CA 0.035 45.118 45.100 -0.027 0.000 0.776 127 G HN 0.813 nan 8.290 nan 0.000 0.541 128 A N 0.464 123.269 122.820 -0.025 0.000 2.260 128 A HA 0.525 4.854 4.320 0.014 0.000 0.314 128 A C 0.697 178.272 177.584 -0.015 0.000 1.257 128 A CA -0.504 51.519 52.037 -0.024 0.000 0.871 128 A CB 0.839 19.826 19.000 -0.023 0.000 1.166 128 A HN 0.062 nan 8.150 nan 0.000 0.522 129 D N 1.034 121.426 120.400 -0.013 0.000 2.144 129 D HA -0.047 4.601 4.640 0.014 0.000 0.200 129 D C 0.006 176.307 176.300 0.002 0.000 0.978 129 D CA 1.444 55.442 54.000 -0.004 0.000 0.833 129 D CB 0.297 41.097 40.800 -0.001 0.000 0.961 129 D HN 0.628 nan 8.370 nan 0.000 0.470 130 D N -0.409 119.993 120.400 0.002 0.000 2.467 130 D HA 0.269 4.917 4.640 0.014 0.000 0.245 130 D C -0.330 175.974 176.300 0.007 0.000 1.038 130 D CA -0.338 53.668 54.000 0.010 0.000 1.038 130 D CB 1.490 42.301 40.800 0.019 0.000 1.278 130 D HN -0.273 nan 8.370 nan 0.000 0.564 131 T N 0.487 115.050 114.554 0.015 0.000 2.767 131 T HA 0.429 4.787 4.350 0.014 0.000 0.284 131 T C -0.534 174.176 174.700 0.016 0.000 0.973 131 T CA -0.493 61.614 62.100 0.012 0.000 0.996 131 T CB 1.137 70.014 68.868 0.015 0.000 0.927 131 T HN 0.105 nan 8.240 nan 0.000 0.456 132 V N 6.175 126.093 119.914 0.007 0.000 2.577 132 V HA 0.660 4.789 4.120 0.014 0.000 0.303 132 V C -1.287 174.806 176.094 -0.003 0.000 1.042 132 V CA -0.780 61.524 62.300 0.007 0.000 0.872 132 V CB 1.257 33.081 31.823 0.001 0.000 0.998 132 V HN 0.770 nan 8.190 nan 0.000 0.423 133 L N 4.621 125.841 121.223 -0.005 0.000 2.319 133 L HA 0.643 4.991 4.340 0.014 0.000 0.267 133 L C 0.229 177.085 176.870 -0.023 0.000 1.011 133 L CA -0.887 53.943 54.840 -0.017 0.000 0.818 133 L CB 2.092 44.136 42.059 -0.025 0.000 1.316 133 L HN 0.588 nan 8.230 nan 0.000 0.432 134 E N 0.844 121.028 120.200 -0.027 0.000 2.422 134 E HA 0.017 4.375 4.350 0.014 0.000 0.260 134 E C -0.450 176.126 176.600 -0.040 0.000 1.108 134 E CA -0.456 55.926 56.400 -0.029 0.000 0.943 134 E CB 0.430 30.114 29.700 -0.026 0.000 0.961 134 E HN 0.303 nan 8.360 nan 0.000 0.443 135 E N 1.787 121.962 120.200 -0.042 0.000 2.900 135 E HA -0.101 4.257 4.350 0.014 0.000 0.259 135 E C -0.089 176.477 176.600 -0.057 0.000 0.918 135 E CA 1.116 57.485 56.400 -0.052 0.000 0.960 135 E CB 0.011 29.684 29.700 -0.046 0.000 0.908 135 E HN 0.440 nan 8.360 nan 0.000 0.511 136 M N -0.506 119.049 119.600 -0.076 0.000 2.790 136 M HA 0.306 4.794 4.480 0.014 0.000 0.272 136 M C -0.901 175.329 176.300 -0.117 0.000 1.168 136 M CA -0.823 54.426 55.300 -0.085 0.000 0.829 136 M CB 1.761 34.308 32.600 -0.089 0.000 1.675 136 M HN 0.091 nan 8.290 nan 0.000 0.505 137 S N 1.187 116.822 115.700 -0.108 0.000 2.499 137 S HA 0.826 5.304 4.470 0.014 0.000 0.279 137 S C -1.035 173.447 174.600 -0.197 0.000 1.219 137 S CA -0.607 57.521 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 0.577 nan 8.310 nan 0.000 0.489 138 L N 4.787 125.818 121.223 -0.321 0.000 2.371 138 L HA 0.560 4.908 4.340 0.014 0.000 0.262 138 L C -2.271 174.471 176.870 -0.213 0.000 1.006 138 L CA -2.274 52.309 54.840 -0.428 0.000 0.818 138 L CB 2.133 43.602 42.059 -0.983 0.000 1.354 138 L HN 0.486 nan 8.230 nan 0.000 0.415 139 P HA 0.460 nan 4.420 nan 0.000 0.274 139 P C -0.012 177.399 177.300 0.185 0.000 1.231 139 P CA 0.223 63.354 63.100 0.053 0.000 0.790 139 P CB 0.950 32.668 31.700 0.030 0.000 0.951 140 G N 0.854 109.769 108.800 0.191 0.000 2.698 140 G HA2 -0.156 3.812 3.960 0.014 0.000 0.225 140 G HA3 -0.156 3.812 3.960 0.014 0.000 0.225 140 G C -0.833 174.227 174.900 0.268 0.000 1.345 140 G CA -0.864 44.362 45.100 0.210 0.000 0.871 140 G HN 0.630 nan 8.290 nan 0.000 0.540 141 R N -0.284 120.308 120.500 0.154 0.000 2.532 141 R HA 0.629 4.977 4.340 0.014 0.000 0.272 141 R C 0.326 176.621 176.300 -0.008 0.000 1.032 141 R CA -0.101 56.029 56.100 0.049 0.000 1.089 141 R CB 0.980 31.241 30.300 -0.065 0.000 1.098 141 R HN 0.737 nan 8.270 nan 0.000 0.526 142 W N 0.500 121.629 121.300 -0.285 0.000 2.902 142 W HA 0.577 5.241 4.660 0.006 0.000 0.346 142 W C -1.266 175.093 176.519 -0.266 0.000 1.139 142 W CA -1.049 55.986 57.345 -0.515 0.000 1.139 142 W CB 0.651 29.539 29.460 -0.953 0.000 1.439 142 W HN 0.328 nan 8.180 nan 0.000 0.558 143 K N 1.963 122.363 120.400 -0.000 0.000 2.328 143 K HA 0.500 4.829 4.320 0.014 0.000 0.246 143 K C -2.478 174.237 176.600 0.193 0.000 0.955 143 K CA -1.736 54.516 56.287 -0.059 0.000 0.817 143 K CB 2.578 35.052 32.500 -0.044 0.000 1.208 143 K HN 0.093 nan 8.250 nan 0.000 0.432 144 P HA 0.220 nan 4.420 nan 0.000 0.281 144 P C -1.381 176.000 177.300 0.135 0.000 1.249 144 P CA -0.383 62.860 63.100 0.238 0.000 0.810 144 P CB 1.226 33.023 31.700 0.163 0.000 1.008 145 K N 1.831 122.311 120.400 0.133 0.000 2.562 145 K HA 0.520 4.849 4.320 0.014 0.000 0.267 145 K C -1.249 175.412 176.600 0.102 0.000 0.938 145 K CA -0.699 55.647 56.287 0.097 0.000 0.840 145 K CB 1.546 34.097 32.500 0.085 0.000 1.390 145 K HN 0.322 nan 8.250 nan 0.000 0.428 146 M N 5.233 124.901 119.600 0.113 0.000 2.243 146 M HA 0.440 4.929 4.480 0.014 0.000 0.324 146 M C -0.451 175.973 176.300 0.208 0.000 1.031 146 M CA -0.725 54.674 55.300 0.165 0.000 0.949 146 M CB 0.981 33.677 32.600 0.160 0.000 1.615 146 M HN 0.596 nan 8.290 nan 0.000 0.430 147 I N -0.297 120.381 120.570 0.179 0.000 2.569 147 I HA 0.949 5.128 4.170 0.014 0.000 0.296 147 I C 0.056 176.106 176.117 -0.112 0.000 1.028 147 I CA -0.840 60.502 61.300 0.070 0.000 1.082 147 I CB 2.214 40.221 38.000 0.011 0.000 1.264 147 I HN 0.651 nan 8.210 nan 0.000 0.429 148 G N 2.986 111.526 108.800 -0.433 0.000 2.379 148 G HA2 0.688 4.656 3.960 0.014 0.000 0.327 148 G HA3 0.688 4.656 3.960 0.014 0.000 0.327 148 G C -0.411 174.172 174.900 -0.530 0.000 1.145 148 G CA -0.561 43.880 45.100 -1.097 0.000 0.905 148 G HN 1.044 nan 8.290 nan 0.000 0.466 149 G N 0.489 109.034 108.800 -0.424 0.000 3.209 149 G HA2 0.468 4.436 3.960 0.014 0.000 0.236 149 G HA3 0.468 4.436 3.960 0.014 0.000 0.236 149 G C 1.207 175.993 174.900 -0.190 0.000 1.329 149 G CA -0.245 44.718 45.100 -0.228 0.000 1.015 149 G HN 0.941 nan 8.290 nan 0.000 0.571 150 I N -2.133 118.368 120.570 -0.115 0.000 2.493 150 I HA 0.142 4.320 4.170 0.014 0.000 0.254 150 I C 1.849 177.929 176.117 -0.062 0.000 1.160 150 I CA 1.584 62.836 61.300 -0.080 0.000 1.445 150 I CB -0.081 37.886 38.000 -0.054 0.000 1.086 150 I HN 0.395 nan 8.210 nan 0.000 0.433 151 G N 0.394 109.157 108.800 -0.062 0.000 2.986 151 G HA2 0.547 4.515 3.960 0.014 0.000 0.213 151 G HA3 0.547 4.515 3.960 0.014 0.000 0.213 151 G C 0.595 175.489 174.900 -0.010 0.000 1.156 151 G CA 0.428 45.510 45.100 -0.029 0.000 0.763 151 G HN 0.825 nan 8.290 nan 0.000 0.547 152 G N -0.876 107.894 108.800 -0.050 0.000 2.278 152 G HA2 0.249 4.218 3.960 0.014 0.000 0.265 152 G HA3 0.249 4.218 3.960 0.014 0.000 0.265 152 G C -1.398 173.456 174.900 -0.077 0.000 1.329 152 G CA -1.059 44.066 45.100 0.041 0.000 1.017 152 G HN 0.129 nan 8.290 nan 0.000 0.472 153 F N 0.745 120.697 119.950 0.002 0.000 2.507 153 F HA 0.848 5.381 4.527 0.011 0.000 0.327 153 F C 0.884 176.686 175.800 0.004 0.000 1.068 153 F CA -0.682 57.320 58.000 0.004 0.000 0.965 153 F CB 1.932 40.936 39.000 0.006 0.000 1.192 153 F HN 0.631 nan 8.300 nan 0.000 0.476 154 I N -0.500 120.175 120.570 0.175 0.000 2.769 154 I HA 0.572 4.750 4.170 0.014 0.000 0.298 154 I C -1.497 174.682 176.117 0.102 0.000 1.128 154 I CA -1.237 60.124 61.300 0.102 0.000 1.031 154 I CB 2.521 40.546 38.000 0.042 0.000 1.235 154 I HN 0.552 nan 8.210 nan 0.000 0.423 155 K N 4.725 125.168 120.400 0.072 0.000 2.201 155 K HA 0.711 5.039 4.320 0.014 0.000 0.278 155 K C -0.496 176.120 176.600 0.027 0.000 1.027 155 K CA -0.687 55.639 56.287 0.065 0.000 0.909 155 K CB 1.953 34.490 32.500 0.063 0.000 1.062 155 K HN 0.638 nan 8.250 nan 0.000 0.465 156 V N -0.688 119.244 119.914 0.030 0.000 3.126 156 V HA 0.572 4.700 4.120 0.014 0.000 0.314 156 V C -0.777 175.296 176.094 -0.035 0.000 1.138 156 V CA -1.476 60.815 62.300 -0.015 0.000 1.034 156 V CB 1.793 33.623 31.823 0.012 0.000 1.075 156 V HN 0.780 nan 8.190 nan 0.000 0.442 157 R N 1.514 121.930 120.500 -0.140 0.000 2.294 157 R HA 0.490 4.838 4.340 0.014 0.000 0.319 157 R C -0.720 175.559 176.300 -0.035 0.000 0.984 157 R CA -0.437 55.519 56.100 -0.240 0.000 0.861 157 R CB 1.804 31.627 30.300 -0.794 0.000 1.104 157 R HN 0.890 nan 8.270 nan 0.000 0.451 158 Q N 3.353 123.174 119.800 0.035 0.000 2.314 158 Q HA 0.237 4.585 4.340 0.014 0.000 0.259 158 Q C -1.485 174.469 176.000 -0.076 0.000 0.951 158 Q CA -0.501 55.326 55.803 0.040 0.000 0.909 158 Q CB 0.812 29.592 28.738 0.070 0.000 1.236 158 Q HN 0.502 nan 8.270 nan 0.000 0.444 159 Y N 2.056 122.424 120.300 0.113 0.000 2.377 159 Y HA 0.354 4.911 4.550 0.011 0.000 0.339 159 Y C -0.148 175.794 175.900 0.070 0.000 1.011 159 Y CA -0.766 57.398 58.100 0.106 0.000 1.093 159 Y CB 1.590 40.098 38.460 0.080 0.000 1.201 159 Y HN 0.565 nan 8.280 nan 0.000 0.455 160 D N 1.733 122.249 120.400 0.193 0.000 2.272 160 D HA 0.182 4.830 4.640 0.014 0.000 0.247 160 D C -0.449 175.916 176.300 0.110 0.000 0.990 160 D CA -0.515 53.558 54.000 0.122 0.000 0.931 160 D CB 1.567 42.414 40.800 0.077 0.000 1.195 160 D HN 0.593 nan 8.370 nan 0.000 0.477 161 Q N 0.129 119.976 119.800 0.078 0.000 2.452 161 Q HA -0.169 4.180 4.340 0.014 0.000 0.318 161 Q C -0.823 175.213 176.000 0.060 0.000 1.386 161 Q CA 0.308 56.147 55.803 0.060 0.000 0.872 161 Q CB -0.575 28.194 28.738 0.052 0.000 1.151 161 Q HN 0.337 nan 8.270 nan 0.000 0.417 162 I N 1.366 121.972 120.570 0.060 0.000 2.353 162 I HA 0.210 4.388 4.170 0.014 0.000 0.293 162 I C 0.318 176.449 176.117 0.025 0.000 0.992 162 I CA -0.765 60.559 61.300 0.040 0.000 1.268 162 I CB 1.125 39.147 38.000 0.036 0.000 1.387 162 I HN 0.211 nan 8.210 nan 0.000 0.478 163 L N 8.365 129.597 121.223 0.015 0.000 2.319 163 L HA 0.498 4.846 4.340 0.014 0.000 0.280 163 L C -0.513 176.361 176.870 0.006 0.000 1.099 163 L CA 0.339 55.187 54.840 0.012 0.000 0.828 163 L CB 0.503 42.567 42.059 0.009 0.000 1.150 163 L HN 0.541 nan 8.230 nan 0.000 0.442 164 I N 4.214 124.791 120.570 0.012 0.000 2.607 164 I HA 0.372 4.550 4.170 0.014 0.000 0.290 164 I C -1.235 174.895 176.117 0.021 0.000 1.129 164 I CA -0.487 60.820 61.300 0.010 0.000 1.042 164 I CB 1.767 39.772 38.000 0.009 0.000 1.242 164 I HN 0.782 nan 8.210 nan 0.000 0.421 165 E N 7.991 128.204 120.200 0.021 0.000 2.156 165 E HA 0.518 4.876 4.350 0.014 0.000 0.279 165 E C -1.478 175.147 176.600 0.042 0.000 0.965 165 E CA -0.626 55.795 56.400 0.036 0.000 0.789 165 E CB 1.281 30.997 29.700 0.026 0.000 1.098 165 E HN 0.574 nan 8.360 nan 0.000 0.397 166 I N 4.799 125.408 120.570 0.065 0.000 2.382 166 I HA 0.184 4.362 4.170 0.014 0.000 0.285 166 I C -0.127 176.046 176.117 0.093 0.000 1.007 166 I CA -0.901 60.429 61.300 0.050 0.000 1.142 166 I CB 1.266 39.276 38.000 0.018 0.000 1.289 166 I HN 0.760 nan 8.210 nan 0.000 0.453 167 C N 5.091 124.438 119.300 0.078 0.000 4.268 167 C HA -0.170 4.298 4.460 0.014 0.000 0.299 167 C C 1.642 176.763 174.990 0.218 0.000 1.429 167 C CA 0.706 59.793 59.018 0.115 0.000 2.018 167 C CB -2.500 25.285 27.740 0.074 0.000 1.277 167 C HN 1.313 nan 8.230 nan 0.000 0.767 168 G N -1.531 107.352 108.800 0.139 0.000 2.225 168 G HA2 -0.245 3.723 3.960 0.014 0.000 0.254 168 G HA3 -0.245 3.723 3.960 0.014 0.000 0.254 168 G C -0.299 174.613 174.900 0.021 0.000 0.988 168 G CA 0.609 45.750 45.100 0.068 0.000 0.625 168 G HN 0.852 nan 8.290 nan 0.000 0.527 169 H N 1.364 120.435 119.070 0.002 0.000 2.604 169 H HA 0.548 5.112 4.556 0.014 0.000 0.306 169 H C 0.517 175.847 175.328 0.002 0.000 1.075 169 H CA -0.096 55.953 56.048 0.002 0.000 1.357 169 H CB 0.831 30.595 29.762 0.003 0.000 1.426 169 H HN 0.250 nan 8.280 nan 0.000 0.470 170 K N 2.267 122.710 120.400 0.071 0.000 2.322 170 K HA 0.615 4.944 4.320 0.014 0.000 0.283 170 K C -0.366 176.267 176.600 0.055 0.000 1.042 170 K CA -0.443 55.873 56.287 0.048 0.000 0.958 170 K CB 1.095 33.605 32.500 0.018 0.000 0.984 170 K HN 0.652 nan 8.250 nan 0.000 0.473 171 A N 3.687 126.534 122.820 0.045 0.000 2.454 171 A HA 0.717 5.045 4.320 0.014 0.000 0.302 171 A C -0.932 176.670 177.584 0.029 0.000 1.079 171 A CA -0.835 51.225 52.037 0.038 0.000 0.731 171 A CB 1.010 20.032 19.000 0.038 0.000 1.299 171 A HN 0.694 nan 8.150 nan 0.000 0.413 172 I N 1.588 122.175 120.570 0.028 0.000 2.468 172 I HA 0.620 4.798 4.170 0.014 0.000 0.284 172 I C 0.418 176.553 176.117 0.031 0.000 1.038 172 I CA -0.145 61.172 61.300 0.028 0.000 1.083 172 I CB 1.904 39.919 38.000 0.026 0.000 1.223 172 I HN 0.924 nan 8.210 nan 0.000 0.443 173 G N 3.312 112.134 108.800 0.036 0.000 2.561 173 G HA2 0.386 4.354 3.960 0.014 0.000 0.310 173 G HA3 0.386 4.354 3.960 0.014 0.000 0.310 173 G C -1.209 173.724 174.900 0.054 0.000 1.292 173 G CA -0.402 44.722 45.100 0.040 0.000 0.811 173 G HN 0.263 nan 8.290 nan 0.000 0.482 174 T N 0.426 115.014 114.554 0.056 0.000 2.851 174 T HA 0.505 4.863 4.350 0.014 0.000 0.298 174 T C -0.232 174.514 174.700 0.077 0.000 0.977 174 T CA 0.085 62.230 62.100 0.075 0.000 1.126 174 T CB 1.182 70.089 68.868 0.065 0.000 0.916 174 T HN 0.485 nan 8.240 nan 0.000 0.529 175 V N 5.097 125.077 119.914 0.111 0.000 2.588 175 V HA 0.458 4.586 4.120 0.014 0.000 0.304 175 V C -0.210 175.974 176.094 0.149 0.000 1.042 175 V CA -0.924 61.435 62.300 0.099 0.000 0.877 175 V CB 1.747 33.611 31.823 0.068 0.000 0.996 175 V HN 0.716 nan 8.190 nan 0.000 0.425 176 L N 4.586 125.870 121.223 0.101 0.000 2.322 176 L HA 0.740 5.088 4.340 0.014 0.000 0.279 176 L C -0.708 176.210 176.870 0.080 0.000 1.036 176 L CA -0.840 54.062 54.840 0.102 0.000 0.807 176 L CB 1.886 43.981 42.059 0.059 0.000 1.226 176 L HN 0.337 nan 8.230 nan 0.000 0.433 177 V N 1.431 121.394 119.914 0.082 0.000 2.531 177 V HA 0.930 5.058 4.120 0.014 0.000 0.301 177 V C 0.249 176.327 176.094 -0.027 0.000 1.034 177 V CA -0.272 62.043 62.300 0.025 0.000 0.865 177 V CB 1.429 33.276 31.823 0.040 0.000 0.995 177 V HN 1.008 nan 8.190 nan 0.000 0.424 178 G N 4.547 113.327 108.800 -0.033 0.000 2.428 178 G HA2 0.490 4.458 3.960 0.014 0.000 0.304 178 G HA3 0.490 4.458 3.960 0.014 0.000 0.304 178 G C -3.069 171.812 174.900 -0.031 0.000 1.303 178 G CA -0.546 44.529 45.100 -0.042 0.000 0.825 178 G HN 0.400 nan 8.290 nan 0.000 0.484 179 P HA 0.158 nan 4.420 nan 0.000 0.238 179 P C 0.267 177.558 177.300 -0.015 0.000 1.714 179 P CA 0.382 63.471 63.100 -0.018 0.000 0.908 179 P CB -0.270 31.423 31.700 -0.012 0.000 1.893 180 T N 1.219 115.763 114.554 -0.017 0.000 2.910 180 T HA 0.282 4.641 4.350 0.014 0.000 0.293 180 T C -1.394 173.295 174.700 -0.017 0.000 1.015 180 T CA -1.740 60.350 62.100 -0.017 0.000 1.094 180 T CB 0.688 69.546 68.868 -0.017 0.000 0.968 180 T HN -0.029 nan 8.240 nan 0.000 0.521 181 P HA 0.093 nan 4.420 nan 0.000 0.221 181 P C -0.251 177.040 177.300 -0.015 0.000 1.150 181 P CA 0.496 63.587 63.100 -0.015 0.000 0.800 181 P CB 0.058 31.748 31.700 -0.016 0.000 0.787 182 V N -5.621 114.283 119.914 -0.016 0.000 3.178 182 V HA 0.475 4.603 4.120 0.014 0.000 0.302 182 V C -1.173 174.912 176.094 -0.016 0.000 1.262 182 V CA -1.403 60.888 62.300 -0.015 0.000 1.030 182 V CB 1.794 33.608 31.823 -0.014 0.000 1.074 182 V HN -0.286 nan 8.190 nan 0.000 0.438 183 N N 1.906 120.597 118.700 -0.015 0.000 2.475 183 N HA 0.530 5.279 4.740 0.014 0.000 0.267 183 N C -0.772 174.730 175.510 -0.014 0.000 1.169 183 N CA 0.252 53.294 53.050 -0.015 0.000 0.947 183 N CB 1.055 39.534 38.487 -0.014 0.000 1.061 183 N HN 0.728 nan 8.380 nan 0.000 0.466 184 I N 3.128 123.690 120.570 -0.013 0.000 2.436 184 I HA 0.290 4.468 4.170 0.014 0.000 0.289 184 I C -0.281 175.830 176.117 -0.010 0.000 1.010 184 I CA -0.751 60.541 61.300 -0.013 0.000 1.098 184 I CB 1.733 39.723 38.000 -0.016 0.000 1.266 184 I HN 0.153 nan 8.210 nan 0.000 0.434 185 I N 5.565 126.128 120.570 -0.011 0.000 2.307 185 I HA 0.349 4.528 4.170 0.014 0.000 0.289 185 I C 0.859 176.969 176.117 -0.011 0.000 1.021 185 I CA 0.036 61.331 61.300 -0.009 0.000 1.224 185 I CB 0.571 38.564 38.000 -0.012 0.000 1.376 185 I HN 0.611 nan 8.210 nan 0.000 0.470 186 G N 5.693 114.489 108.800 -0.006 0.000 2.537 186 G HA2 0.352 4.321 3.960 0.014 0.000 0.297 186 G HA3 0.352 4.321 3.960 0.014 0.000 0.297 186 G C 0.925 175.822 174.900 -0.005 0.000 1.310 186 G CA -0.520 44.576 45.100 -0.007 0.000 1.027 186 G HN 0.568 nan 8.290 nan 0.000 0.505 187 R N 0.144 120.641 120.500 -0.005 0.000 2.127 187 R HA -0.154 4.195 4.340 0.014 0.000 0.238 187 R C 2.414 178.715 176.300 0.001 0.000 1.134 187 R CA 1.528 57.626 56.100 -0.004 0.000 0.975 187 R CB -0.200 30.099 30.300 -0.002 0.000 0.865 187 R HN 0.718 nan 8.270 nan 0.000 0.447 188 N N 1.208 119.911 118.700 0.006 0.000 2.205 188 N HA -0.195 4.553 4.740 0.014 0.000 0.186 188 N C 1.538 177.054 175.510 0.010 0.000 1.015 188 N CA 1.492 54.548 53.050 0.011 0.000 0.862 188 N CB -0.262 38.235 38.487 0.017 0.000 0.986 188 N HN 0.306 nan 8.380 nan 0.000 0.429 189 L N -0.214 121.013 121.223 0.007 0.000 2.470 189 L HA 0.223 4.572 4.340 0.014 0.000 0.219 189 L C 2.407 179.275 176.870 -0.003 0.000 1.071 189 L CA -0.014 54.830 54.840 0.007 0.000 0.850 189 L CB -0.118 41.946 42.059 0.008 0.000 1.040 189 L HN -0.004 nan 8.230 nan 0.000 0.475 190 L N 0.251 121.468 121.223 -0.010 0.000 2.083 190 L HA -0.180 4.169 4.340 0.014 0.000 0.209 190 L C 2.787 179.646 176.870 -0.018 0.000 1.083 190 L CA 1.936 56.763 54.840 -0.022 0.000 0.752 190 L CB -0.908 41.139 42.059 -0.021 0.000 0.899 190 L HN 0.446 nan 8.230 nan 0.000 0.433 191 T N -3.781 110.768 114.554 -0.007 0.000 2.867 191 T HA -0.195 4.163 4.350 0.014 0.000 0.268 191 T C 1.757 176.458 174.700 0.003 0.000 1.057 191 T CA 0.784 62.883 62.100 -0.003 0.000 1.136 191 T CB -0.203 68.666 68.868 0.002 0.000 0.874 191 T HN 0.359 nan 8.240 nan 0.000 0.466 192 Q N 0.858 120.662 119.800 0.007 0.000 2.224 192 Q HA 0.087 4.435 4.340 0.014 0.000 0.203 192 Q C 2.269 178.285 176.000 0.027 0.000 0.970 192 Q CA 1.278 57.092 55.803 0.018 0.000 0.865 192 Q CB -0.359 28.392 28.738 0.023 0.000 0.922 192 Q HN 0.843 nan 8.270 nan 0.000 0.445 193 I N -4.280 116.294 120.570 0.006 0.000 3.883 193 I HA 0.357 4.535 4.170 0.014 0.000 0.326 193 I C 0.796 176.899 176.117 -0.024 0.000 1.283 193 I CA 0.442 61.740 61.300 -0.004 0.000 1.161 193 I CB -0.001 37.937 38.000 -0.104 0.000 1.012 193 I HN 0.107 nan 8.210 nan 0.000 0.421 194 G N 1.696 110.490 108.800 -0.010 0.000 2.198 194 G HA2 -0.304 3.665 3.960 0.014 0.000 0.257 194 G HA3 -0.304 3.665 3.960 0.014 0.000 0.257 194 G C 0.167 175.049 174.900 -0.030 0.000 1.042 194 G CA 0.115 45.209 45.100 -0.009 0.000 0.791 194 G HN 0.607 nan 8.290 nan 0.000 0.502 195 C N 1.876 121.151 119.300 -0.042 0.000 2.514 195 C HA 0.827 5.295 4.460 0.014 0.000 0.392 195 C C 1.166 176.140 174.990 -0.027 0.000 1.294 195 C CA 0.737 59.727 59.018 -0.046 0.000 1.957 195 C CB -0.321 27.386 27.740 -0.055 0.000 2.541 195 C HN 1.097 nan 8.230 nan 0.000 0.569 196 T N 4.582 119.123 114.554 -0.023 0.000 2.901 196 T HA 0.604 4.962 4.350 0.014 0.000 0.293 196 T C -0.871 173.825 174.700 -0.007 0.000 1.084 196 T CA -0.818 61.273 62.100 -0.016 0.000 1.008 196 T CB 1.054 69.908 68.868 -0.022 0.000 1.170 196 T HN 0.618 nan 8.240 nan 0.000 0.509 197 L N 2.053 123.279 121.223 0.005 0.000 2.295 197 L HA 0.563 4.911 4.340 0.014 0.000 0.285 197 L C -0.122 176.764 176.870 0.026 0.000 1.035 197 L CA -0.849 54.016 54.840 0.042 0.000 0.806 197 L CB 1.098 43.207 42.059 0.083 0.000 1.214 197 L HN 0.698 nan 8.230 nan 0.000 0.426 198 N N 3.832 122.566 118.700 0.057 0.000 2.242 198 N HA 0.698 5.446 4.740 0.014 0.000 0.292 198 N C -1.195 174.390 175.510 0.125 0.000 1.125 198 N CA -0.300 52.738 53.050 -0.019 0.000 0.783 198 N CB 3.028 41.498 38.487 -0.028 0.000 1.558 198 N HN 0.422 nan 8.380 nan 0.000 0.472 199 F N 0.000 119.941 119.950 -0.016 0.000 2.286 199 F HA 0.000 4.535 4.527 0.014 0.000 0.279 199 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 199 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574