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 1d4i_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 0.000 177.311 177.300 0.018 0.000 1.155 101 P CA 0.000 63.119 63.100 0.031 0.000 0.800 101 P CB 0.000 31.721 31.700 0.035 0.000 0.726 102 Q N 0.963 120.778 119.800 0.025 0.000 2.333 102 Q HA 0.653 5.001 4.340 0.014 0.000 0.265 102 Q C -1.053 174.965 176.000 0.031 0.000 0.989 102 Q CA -0.654 55.165 55.803 0.026 0.000 0.842 102 Q CB 1.005 29.763 28.738 0.033 0.000 1.262 102 Q HN 0.395 nan 8.270 nan 0.000 0.451 103 I N 4.011 124.595 120.570 0.023 0.000 2.362 103 I HA 0.286 4.464 4.170 0.014 0.000 0.289 103 I C 0.479 176.611 176.117 0.024 0.000 0.994 103 I CA -0.730 60.586 61.300 0.026 0.000 1.158 103 I CB 1.789 39.794 38.000 0.009 0.000 1.315 103 I HN 0.706 nan 8.210 nan 0.000 0.451 104 T N 3.601 118.189 114.554 0.056 0.000 2.824 104 T HA 0.498 4.857 4.350 0.014 0.000 0.277 104 T C 0.414 175.085 174.700 -0.048 0.000 0.975 104 T CA -0.634 61.487 62.100 0.035 0.000 0.966 104 T CB 1.325 70.327 68.868 0.223 0.000 1.054 104 T HN 0.478 nan 8.240 nan 0.000 0.533 105 L N -0.435 120.638 121.223 -0.250 0.000 3.066 105 L HA 0.337 4.685 4.340 0.014 0.000 0.265 105 L C 0.888 177.581 176.870 -0.295 0.000 1.232 105 L CA -0.567 54.121 54.840 -0.252 0.000 1.031 105 L CB -0.229 41.666 42.059 -0.274 0.000 1.379 105 L HN 0.750 nan 8.230 nan 0.000 0.563 106 W N 1.140 122.434 121.300 -0.009 0.000 2.465 106 W HA -0.057 4.612 4.660 0.014 0.000 0.268 106 W C 1.423 177.937 176.519 -0.010 0.000 1.242 106 W CA 0.208 57.547 57.345 -0.010 0.000 1.248 106 W CB 0.105 29.561 29.460 -0.007 0.000 1.118 106 W HN 0.296 nan 8.180 nan 0.000 0.587 107 Q N -0.503 119.390 119.800 0.156 0.000 2.528 107 Q HA 0.488 4.837 4.340 0.014 0.000 0.289 107 Q C -0.355 175.665 176.000 0.033 0.000 1.091 107 Q CA -1.144 54.712 55.803 0.088 0.000 0.797 107 Q CB 1.039 29.831 28.738 0.091 0.000 1.466 107 Q HN -0.077 nan 8.270 nan 0.000 0.436 108 R N 1.382 121.893 120.500 0.018 0.000 2.585 108 R HA 0.113 4.461 4.340 0.014 0.000 0.275 108 R C -1.870 174.431 176.300 0.001 0.000 1.018 108 R CA -1.004 55.096 56.100 -0.001 0.000 1.072 108 R CB 0.063 30.362 30.300 -0.002 0.000 0.953 108 R HN 0.467 nan 8.270 nan 0.000 0.419 109 P HA 0.051 nan 4.420 nan 0.000 0.237 109 P C -0.712 176.584 177.300 -0.006 0.000 1.788 109 P CA 0.262 63.357 63.100 -0.008 0.000 1.061 109 P CB 0.088 31.776 31.700 -0.020 0.000 1.967 110 L N 3.027 124.251 121.223 0.001 0.000 2.312 110 L HA 0.496 4.844 4.340 0.014 0.000 0.281 110 L C 0.869 177.741 176.870 0.003 0.000 1.070 110 L CA -0.810 54.031 54.840 0.000 0.000 0.805 110 L CB 1.602 43.662 42.059 0.003 0.000 1.174 110 L HN 0.109 nan 8.230 nan 0.000 0.434 111 V N -0.734 119.181 119.914 0.001 0.000 3.130 111 V HA 0.606 4.735 4.120 0.014 0.000 0.310 111 V C -0.187 175.910 176.094 0.005 0.000 1.158 111 V CA -0.666 61.637 62.300 0.005 0.000 1.029 111 V CB 1.917 33.741 31.823 0.002 0.000 1.057 111 V HN 0.629 nan 8.190 nan 0.000 0.436 112 T N 3.814 118.374 114.554 0.010 0.000 2.806 112 T HA 0.713 5.072 4.350 0.014 0.000 0.290 112 T C -0.048 174.659 174.700 0.011 0.000 0.966 112 T CA 0.023 62.128 62.100 0.009 0.000 1.060 112 T CB 0.582 69.457 68.868 0.011 0.000 0.927 112 T HN 0.909 nan 8.240 nan 0.000 0.485 113 I N -0.177 120.397 120.570 0.006 0.000 2.846 113 I HA 0.760 4.939 4.170 0.014 0.000 0.307 113 I C -0.622 175.497 176.117 0.003 0.000 1.053 113 I CA -1.258 60.046 61.300 0.007 0.000 1.050 113 I CB 2.184 40.185 38.000 0.002 0.000 1.239 113 I HN 0.352 nan 8.210 nan 0.000 0.439 114 K N 4.816 125.218 120.400 0.004 0.000 2.413 114 K HA 0.695 5.023 4.320 0.014 0.000 0.257 114 K C -1.896 174.701 176.600 -0.006 0.000 0.946 114 K CA -0.660 55.627 56.287 -0.001 0.000 0.823 114 K CB 2.190 34.691 32.500 0.002 0.000 1.109 114 K HN 0.838 nan 8.250 nan 0.000 0.427 115 I N 2.525 123.086 120.570 -0.015 0.000 2.644 115 I HA 0.348 4.526 4.170 0.014 0.000 0.291 115 I C 0.245 176.343 176.117 -0.032 0.000 1.180 115 I CA 0.060 61.345 61.300 -0.024 0.000 1.040 115 I CB 1.853 39.834 38.000 -0.032 0.000 1.255 115 I HN 0.878 nan 8.210 nan 0.000 0.422 116 G N 4.654 113.434 108.800 -0.033 0.000 2.249 116 G HA2 -0.137 3.831 3.960 0.014 0.000 0.273 116 G HA3 -0.137 3.831 3.960 0.014 0.000 0.273 116 G C 1.028 175.913 174.900 -0.025 0.000 1.036 116 G CA 0.486 45.565 45.100 -0.036 0.000 0.824 116 G HN 2.106 nan 8.290 nan 0.000 0.504 117 G N -2.001 106.788 108.800 -0.018 0.000 2.166 117 G HA2 -0.251 3.718 3.960 0.014 0.000 0.260 117 G HA3 -0.251 3.718 3.960 0.014 0.000 0.260 117 G C 0.229 175.121 174.900 -0.013 0.000 0.986 117 G CA 1.317 46.409 45.100 -0.013 0.000 0.683 117 G HN 1.279 nan 8.290 nan 0.000 0.527 118 Q N -0.784 119.006 119.800 -0.017 0.000 2.345 118 Q HA 0.723 5.071 4.340 0.014 0.000 0.268 118 Q C -0.020 175.972 176.000 -0.013 0.000 1.054 118 Q CA -0.899 54.895 55.803 -0.016 0.000 0.835 118 Q CB 2.069 30.795 28.738 -0.021 0.000 1.339 118 Q HN 0.283 nan 8.270 nan 0.000 0.447 119 L N 2.042 123.259 121.223 -0.010 0.000 2.312 119 L HA 0.516 4.864 4.340 0.014 0.000 0.281 119 L C -0.198 176.667 176.870 -0.009 0.000 1.070 119 L CA -0.247 54.589 54.840 -0.007 0.000 0.805 119 L CB 0.782 42.839 42.059 -0.003 0.000 1.174 119 L HN 0.469 nan 8.230 nan 0.000 0.434 120 K N 2.132 122.527 120.400 -0.008 0.000 2.509 120 K HA 0.494 4.823 4.320 0.014 0.000 0.266 120 K C -1.284 175.313 176.600 -0.006 0.000 0.987 120 K CA -0.915 55.366 56.287 -0.010 0.000 0.868 120 K CB 2.601 35.092 32.500 -0.015 0.000 1.421 120 K HN 0.445 nan 8.250 nan 0.000 0.444 121 E N 0.563 120.759 120.200 -0.007 0.000 2.191 121 E HA 0.592 4.950 4.350 0.014 0.000 0.278 121 E C -1.277 175.319 176.600 -0.007 0.000 0.972 121 E CA -0.698 55.699 56.400 -0.004 0.000 0.804 121 E CB 1.898 31.596 29.700 -0.003 0.000 1.110 121 E HN 0.569 nan 8.360 nan 0.000 0.394 122 A N 3.293 126.109 122.820 -0.006 0.000 2.556 122 A HA 0.557 4.885 4.320 0.014 0.000 0.294 122 A C -1.411 176.167 177.584 -0.010 0.000 1.091 122 A CA -0.680 51.351 52.037 -0.009 0.000 0.704 122 A CB 1.153 20.148 19.000 -0.009 0.000 1.300 122 A HN 0.595 nan 8.150 nan 0.000 0.406 123 L N 1.459 122.674 121.223 -0.013 0.000 2.289 123 L HA 0.415 4.764 4.340 0.014 0.000 0.285 123 L C -0.852 176.007 176.870 -0.018 0.000 1.049 123 L CA -0.646 54.185 54.840 -0.015 0.000 0.804 123 L CB 1.068 43.117 42.059 -0.018 0.000 1.195 123 L HN 0.646 nan 8.230 nan 0.000 0.428 124 L N 4.431 125.642 121.223 -0.020 0.000 2.342 124 L HA 0.200 4.549 4.340 0.014 0.000 0.285 124 L C -0.418 176.436 176.870 -0.026 0.000 1.095 124 L CA -0.017 54.809 54.840 -0.024 0.000 0.843 124 L CB 0.428 42.471 42.059 -0.027 0.000 1.201 124 L HN 0.495 nan 8.230 nan 0.000 0.445 125 D N 1.938 122.323 120.400 -0.025 0.000 2.461 125 D HA 0.109 4.757 4.640 0.014 0.000 0.240 125 D C 1.198 177.483 176.300 -0.025 0.000 1.094 125 D CA -0.370 53.614 54.000 -0.027 0.000 0.868 125 D CB 1.533 42.317 40.800 -0.027 0.000 1.062 125 D HN 0.565 nan 8.370 nan 0.000 0.530 126 T N -0.178 114.360 114.554 -0.027 0.000 3.035 126 T HA 0.020 4.379 4.350 0.014 0.000 0.268 126 T C 1.691 176.377 174.700 -0.022 0.000 1.109 126 T CA 0.669 62.756 62.100 -0.021 0.000 1.119 126 T CB 0.080 68.937 68.868 -0.019 0.000 0.900 126 T HN 0.301 nan 8.240 nan 0.000 0.503 127 G N 0.668 109.450 108.800 -0.029 0.000 2.880 127 G HA2 0.483 4.452 3.960 0.014 0.000 0.209 127 G HA3 0.483 4.452 3.960 0.014 0.000 0.209 127 G C 0.473 175.354 174.900 -0.032 0.000 1.157 127 G CA 0.040 45.121 45.100 -0.032 0.000 0.779 127 G HN 0.811 nan 8.290 nan 0.000 0.539 128 A N 0.481 123.284 122.820 -0.028 0.000 2.260 128 A HA 0.524 4.852 4.320 0.014 0.000 0.314 128 A C 0.705 178.279 177.584 -0.017 0.000 1.257 128 A CA -0.485 51.536 52.037 -0.026 0.000 0.871 128 A CB 0.820 19.805 19.000 -0.025 0.000 1.166 128 A HN 0.052 nan 8.150 nan 0.000 0.522 129 D N 1.027 121.418 120.400 -0.016 0.000 2.144 129 D HA -0.053 4.595 4.640 0.014 0.000 0.200 129 D C 0.108 176.409 176.300 0.001 0.000 0.978 129 D CA 1.505 55.501 54.000 -0.006 0.000 0.833 129 D CB 0.286 41.085 40.800 -0.002 0.000 0.961 129 D HN 0.640 nan 8.370 nan 0.000 0.470 130 D N -0.596 119.805 120.400 0.001 0.000 2.525 130 D HA 0.285 4.934 4.640 0.014 0.000 0.249 130 D C -0.346 175.957 176.300 0.006 0.000 1.072 130 D CA -0.343 53.663 54.000 0.009 0.000 1.067 130 D CB 1.369 42.180 40.800 0.018 0.000 1.282 130 D HN -0.267 nan 8.370 nan 0.000 0.587 131 T N 0.481 115.043 114.554 0.014 0.000 2.771 131 T HA 0.448 4.806 4.350 0.014 0.000 0.281 131 T C -0.635 174.074 174.700 0.015 0.000 0.982 131 T CA -0.531 61.575 62.100 0.010 0.000 0.978 131 T CB 1.241 70.117 68.868 0.013 0.000 0.930 131 T HN 0.121 nan 8.240 nan 0.000 0.447 132 V N 6.072 125.989 119.914 0.005 0.000 2.638 132 V HA 0.677 4.805 4.120 0.014 0.000 0.306 132 V C -1.352 174.740 176.094 -0.005 0.000 1.052 132 V CA -0.790 61.513 62.300 0.005 0.000 0.885 132 V CB 1.314 33.137 31.823 0.000 0.000 0.999 132 V HN 0.776 nan 8.190 nan 0.000 0.424 133 L N 4.584 125.803 121.223 -0.007 0.000 2.319 133 L HA 0.640 4.988 4.340 0.014 0.000 0.267 133 L C 0.222 177.077 176.870 -0.025 0.000 1.011 133 L CA -0.889 53.939 54.840 -0.019 0.000 0.818 133 L CB 2.101 44.144 42.059 -0.028 0.000 1.316 133 L HN 0.600 nan 8.230 nan 0.000 0.432 134 E N 0.545 120.728 120.200 -0.028 0.000 2.422 134 E HA -0.020 4.339 4.350 0.014 0.000 0.260 134 E C -0.408 176.168 176.600 -0.041 0.000 1.108 134 E CA -0.242 56.140 56.400 -0.031 0.000 0.943 134 E CB 0.472 30.156 29.700 -0.027 0.000 0.961 134 E HN 0.338 nan 8.360 nan 0.000 0.443 135 E N 2.534 122.708 120.200 -0.042 0.000 2.765 135 E HA -0.090 4.268 4.350 0.014 0.000 0.256 135 E C -0.661 175.904 176.600 -0.058 0.000 0.935 135 E CA 1.014 57.382 56.400 -0.053 0.000 0.954 135 E CB 0.011 29.683 29.700 -0.047 0.000 0.908 135 E HN 0.457 nan 8.360 nan 0.000 0.500 136 M N 1.277 120.831 119.600 -0.076 0.000 3.012 136 M HA 0.381 4.869 4.480 0.014 0.000 0.272 136 M C -1.113 175.117 176.300 -0.116 0.000 1.187 136 M CA -0.945 54.303 55.300 -0.085 0.000 0.813 136 M CB 1.539 34.085 32.600 -0.090 0.000 1.626 136 M HN 0.196 nan 8.290 nan 0.000 0.507 137 S N 0.999 116.633 115.700 -0.111 0.000 2.442 137 S HA 0.815 5.293 4.470 0.014 0.000 0.297 137 S C -1.103 173.378 174.600 -0.199 0.000 1.131 137 S CA -0.638 57.489 58.200 -0.121 0.000 1.092 137 S CB 0.356 63.520 63.200 -0.060 0.000 0.998 137 S HN 0.581 nan 8.310 nan 0.000 0.478 138 L N 4.847 125.870 121.223 -0.332 0.000 2.354 138 L HA 0.583 4.932 4.340 0.014 0.000 0.264 138 L C -2.242 174.505 176.870 -0.205 0.000 1.008 138 L CA -2.337 52.242 54.840 -0.435 0.000 0.819 138 L CB 2.113 43.573 42.059 -0.998 0.000 1.339 138 L HN 0.485 nan 8.230 nan 0.000 0.420 139 P HA 0.453 nan 4.420 nan 0.000 0.274 139 P C -0.013 177.407 177.300 0.200 0.000 1.237 139 P CA 0.204 63.342 63.100 0.063 0.000 0.793 139 P CB 0.927 32.648 31.700 0.036 0.000 0.977 140 G N 0.781 109.698 108.800 0.196 0.000 2.698 140 G HA2 -0.160 3.808 3.960 0.014 0.000 0.225 140 G HA3 -0.160 3.808 3.960 0.014 0.000 0.225 140 G C -0.836 174.219 174.900 0.258 0.000 1.345 140 G CA -0.840 44.385 45.100 0.207 0.000 0.871 140 G HN 0.637 nan 8.290 nan 0.000 0.540 141 R N -0.257 120.331 120.500 0.145 0.000 2.532 141 R HA 0.631 4.980 4.340 0.014 0.000 0.272 141 R C 0.320 176.610 176.300 -0.017 0.000 1.032 141 R CA -0.143 55.981 56.100 0.039 0.000 1.089 141 R CB 1.028 31.286 30.300 -0.069 0.000 1.098 141 R HN 0.738 nan 8.270 nan 0.000 0.526 142 W N 0.543 121.669 121.300 -0.290 0.000 2.902 142 W HA 0.589 5.252 4.660 0.006 0.000 0.346 142 W C -1.245 175.116 176.519 -0.264 0.000 1.139 142 W CA -1.042 55.997 57.345 -0.510 0.000 1.139 142 W CB 0.663 29.559 29.460 -0.941 0.000 1.439 142 W HN 0.305 nan 8.180 nan 0.000 0.558 143 K N 1.956 122.366 120.400 0.017 0.000 2.328 143 K HA 0.480 4.808 4.320 0.014 0.000 0.246 143 K C -2.442 174.286 176.600 0.213 0.000 0.955 143 K CA -1.737 54.524 56.287 -0.042 0.000 0.817 143 K CB 2.635 35.115 32.500 -0.033 0.000 1.208 143 K HN 0.091 nan 8.250 nan 0.000 0.432 144 P HA 0.210 nan 4.420 nan 0.000 0.278 144 P C -1.383 176.001 177.300 0.141 0.000 1.238 144 P CA -0.330 62.915 63.100 0.243 0.000 0.794 144 P CB 1.189 32.981 31.700 0.154 0.000 0.955 145 K N 1.988 122.471 120.400 0.138 0.000 2.546 145 K HA 0.517 4.845 4.320 0.014 0.000 0.264 145 K C -1.207 175.457 176.600 0.107 0.000 0.937 145 K CA -0.704 55.644 56.287 0.102 0.000 0.833 145 K CB 1.586 34.139 32.500 0.090 0.000 1.378 145 K HN 0.346 nan 8.250 nan 0.000 0.432 146 M N 5.232 124.904 119.600 0.121 0.000 2.243 146 M HA 0.436 4.924 4.480 0.014 0.000 0.324 146 M C -0.461 175.980 176.300 0.234 0.000 1.031 146 M CA -0.711 54.698 55.300 0.182 0.000 0.949 146 M CB 0.979 33.681 32.600 0.170 0.000 1.615 146 M HN 0.574 nan 8.290 nan 0.000 0.430 147 I N -0.221 120.467 120.570 0.197 0.000 2.509 147 I HA 0.935 5.113 4.170 0.014 0.000 0.293 147 I C 0.075 176.096 176.117 -0.161 0.000 1.020 147 I CA -0.831 60.508 61.300 0.066 0.000 1.088 147 I CB 2.163 40.167 38.000 0.006 0.000 1.267 147 I HN 0.653 nan 8.210 nan 0.000 0.430 148 G N 3.117 111.597 108.800 -0.534 0.000 2.372 148 G HA2 0.688 4.656 3.960 0.014 0.000 0.323 148 G HA3 0.688 4.656 3.960 0.014 0.000 0.323 148 G C -0.393 174.172 174.900 -0.558 0.000 1.152 148 G CA -0.562 43.810 45.100 -1.214 0.000 0.906 148 G HN 1.037 nan 8.290 nan 0.000 0.460 149 G N 0.540 109.084 108.800 -0.427 0.000 3.209 149 G HA2 0.467 4.436 3.960 0.014 0.000 0.236 149 G HA3 0.467 4.436 3.960 0.014 0.000 0.236 149 G C 1.245 176.036 174.900 -0.182 0.000 1.329 149 G CA -0.251 44.712 45.100 -0.228 0.000 1.015 149 G HN 0.930 nan 8.290 nan 0.000 0.571 150 I N -2.088 118.415 120.570 -0.111 0.000 2.361 150 I HA 0.102 4.281 4.170 0.014 0.000 0.251 150 I C 1.846 177.928 176.117 -0.059 0.000 1.133 150 I CA 1.688 62.943 61.300 -0.076 0.000 1.413 150 I CB -0.142 37.826 38.000 -0.053 0.000 1.073 150 I HN 0.396 nan 8.210 nan 0.000 0.424 151 G N 0.347 109.112 108.800 -0.058 0.000 3.088 151 G HA2 0.547 4.515 3.960 0.014 0.000 0.217 151 G HA3 0.547 4.515 3.960 0.014 0.000 0.217 151 G C 0.580 175.474 174.900 -0.009 0.000 1.159 151 G CA 0.409 45.493 45.100 -0.027 0.000 0.760 151 G HN 0.846 nan 8.290 nan 0.000 0.550 152 G N -0.853 107.919 108.800 -0.047 0.000 2.278 152 G HA2 0.226 4.194 3.960 0.014 0.000 0.265 152 G HA3 0.226 4.194 3.960 0.014 0.000 0.265 152 G C -1.331 173.523 174.900 -0.076 0.000 1.329 152 G CA -1.082 44.040 45.100 0.037 0.000 1.017 152 G HN 0.125 nan 8.290 nan 0.000 0.472 153 F N 0.727 120.678 119.950 0.002 0.000 2.470 153 F HA 0.844 5.378 4.527 0.011 0.000 0.329 153 F C 0.938 176.740 175.800 0.003 0.000 1.072 153 F CA -0.584 57.418 58.000 0.004 0.000 0.989 153 F CB 1.883 40.886 39.000 0.006 0.000 1.193 153 F HN 0.624 nan 8.300 nan 0.000 0.481 154 I N -0.451 120.225 120.570 0.177 0.000 2.769 154 I HA 0.555 4.734 4.170 0.014 0.000 0.298 154 I C -1.469 174.711 176.117 0.105 0.000 1.128 154 I CA -1.245 60.117 61.300 0.103 0.000 1.031 154 I CB 2.474 40.499 38.000 0.041 0.000 1.235 154 I HN 0.554 nan 8.210 nan 0.000 0.423 155 K N 4.603 125.048 120.400 0.074 0.000 2.172 155 K HA 0.729 5.058 4.320 0.014 0.000 0.276 155 K C -0.520 176.096 176.600 0.028 0.000 1.013 155 K CA -0.660 55.667 56.287 0.067 0.000 0.913 155 K CB 2.001 34.539 32.500 0.064 0.000 1.055 155 K HN 0.655 nan 8.250 nan 0.000 0.461 156 V N -0.787 119.144 119.914 0.029 0.000 3.141 156 V HA 0.576 4.705 4.120 0.014 0.000 0.312 156 V C -0.858 175.211 176.094 -0.042 0.000 1.157 156 V CA -1.481 60.809 62.300 -0.018 0.000 1.041 156 V CB 1.813 33.642 31.823 0.011 0.000 1.071 156 V HN 0.802 nan 8.190 nan 0.000 0.441 157 R N 1.482 121.895 120.500 -0.145 0.000 2.294 157 R HA 0.494 4.843 4.340 0.014 0.000 0.319 157 R C -0.726 175.557 176.300 -0.029 0.000 0.984 157 R CA -0.442 55.511 56.100 -0.246 0.000 0.861 157 R CB 1.826 31.649 30.300 -0.794 0.000 1.104 157 R HN 0.892 nan 8.270 nan 0.000 0.451 158 Q N 3.292 123.118 119.800 0.043 0.000 2.314 158 Q HA 0.236 4.585 4.340 0.014 0.000 0.259 158 Q C -1.485 174.477 176.000 -0.062 0.000 0.951 158 Q CA -0.488 55.346 55.803 0.051 0.000 0.909 158 Q CB 0.816 29.600 28.738 0.076 0.000 1.236 158 Q HN 0.504 nan 8.270 nan 0.000 0.444 159 Y N 2.120 122.487 120.300 0.112 0.000 2.352 159 Y HA 0.348 4.905 4.550 0.011 0.000 0.339 159 Y C -0.218 175.725 175.900 0.070 0.000 0.992 159 Y CA -0.794 57.369 58.100 0.106 0.000 1.100 159 Y CB 1.630 40.137 38.460 0.079 0.000 1.192 159 Y HN 0.579 nan 8.280 nan 0.000 0.458 160 D N 1.671 122.185 120.400 0.191 0.000 2.268 160 D HA 0.179 4.828 4.640 0.014 0.000 0.249 160 D C -0.395 175.971 176.300 0.109 0.000 1.008 160 D CA -0.504 53.569 54.000 0.122 0.000 0.939 160 D CB 1.522 42.368 40.800 0.078 0.000 1.170 160 D HN 0.595 nan 8.370 nan 0.000 0.468 161 Q N 0.090 119.937 119.800 0.078 0.000 2.452 161 Q HA -0.170 4.178 4.340 0.014 0.000 0.318 161 Q C -0.838 175.198 176.000 0.060 0.000 1.386 161 Q CA 0.270 56.108 55.803 0.060 0.000 0.872 161 Q CB -0.573 28.196 28.738 0.052 0.000 1.151 161 Q HN 0.330 nan 8.270 nan 0.000 0.417 162 I N 1.084 121.690 120.570 0.060 0.000 2.353 162 I HA 0.231 4.410 4.170 0.014 0.000 0.293 162 I C 0.640 176.772 176.117 0.025 0.000 0.992 162 I CA -0.444 60.880 61.300 0.041 0.000 1.268 162 I CB 1.225 39.247 38.000 0.037 0.000 1.387 162 I HN 0.297 nan 8.210 nan 0.000 0.478 163 L N 7.377 128.609 121.223 0.015 0.000 2.319 163 L HA 0.457 4.805 4.340 0.014 0.000 0.280 163 L C -0.458 176.416 176.870 0.007 0.000 1.099 163 L CA -0.080 54.767 54.840 0.013 0.000 0.828 163 L CB 0.893 42.957 42.059 0.009 0.000 1.150 163 L HN 0.532 nan 8.230 nan 0.000 0.442 164 I N 4.302 124.880 120.570 0.012 0.000 2.644 164 I HA 0.287 4.466 4.170 0.014 0.000 0.291 164 I C -1.093 175.036 176.117 0.021 0.000 1.180 164 I CA -0.486 60.821 61.300 0.010 0.000 1.040 164 I CB 2.111 40.115 38.000 0.008 0.000 1.255 164 I HN 0.624 nan 8.210 nan 0.000 0.422 165 E N 7.864 128.076 120.200 0.020 0.000 2.134 165 E HA 0.508 4.867 4.350 0.014 0.000 0.278 165 E C -1.426 175.199 176.600 0.041 0.000 0.959 165 E CA -0.617 55.804 56.400 0.035 0.000 0.783 165 E CB 1.263 30.978 29.700 0.025 0.000 1.095 165 E HN 0.562 nan 8.360 nan 0.000 0.399 166 I N 4.854 125.463 120.570 0.064 0.000 2.354 166 I HA 0.165 4.343 4.170 0.014 0.000 0.286 166 I C 0.031 176.202 176.117 0.090 0.000 1.007 166 I CA -0.841 60.489 61.300 0.051 0.000 1.167 166 I CB 1.446 39.459 38.000 0.021 0.000 1.320 166 I HN 0.776 nan 8.210 nan 0.000 0.458 167 C N 5.763 125.105 119.300 0.071 0.000 4.165 167 C HA -0.206 4.262 4.460 0.014 0.000 0.299 167 C C 1.632 176.730 174.990 0.180 0.000 1.445 167 C CA 0.932 60.007 59.018 0.094 0.000 2.029 167 C CB -2.230 25.548 27.740 0.063 0.000 1.288 167 C HN 1.311 nan 8.230 nan 0.000 0.752 168 G N -0.917 107.959 108.800 0.127 0.000 2.258 168 G HA2 -0.222 3.746 3.960 0.014 0.000 0.233 168 G HA3 -0.222 3.746 3.960 0.014 0.000 0.233 168 G C -0.261 174.656 174.900 0.029 0.000 1.006 168 G CA 0.547 45.690 45.100 0.071 0.000 0.620 168 G HN 0.967 nan 8.290 nan 0.000 0.511 169 H N 1.627 120.699 119.070 0.002 0.000 2.620 169 H HA 0.576 5.141 4.556 0.014 0.000 0.313 169 H C 0.512 175.842 175.328 0.003 0.000 1.075 169 H CA 0.015 56.065 56.048 0.003 0.000 1.397 169 H CB 0.865 30.629 29.762 0.004 0.000 1.446 169 H HN 0.258 nan 8.280 nan 0.000 0.493 170 K N 2.130 122.577 120.400 0.077 0.000 2.276 170 K HA 0.632 4.960 4.320 0.014 0.000 0.283 170 K C -0.411 176.225 176.600 0.059 0.000 1.044 170 K CA -0.498 55.820 56.287 0.051 0.000 0.944 170 K CB 1.159 33.672 32.500 0.021 0.000 1.012 170 K HN 0.667 nan 8.250 nan 0.000 0.472 171 A N 3.601 126.449 122.820 0.047 0.000 2.454 171 A HA 0.725 5.053 4.320 0.014 0.000 0.302 171 A C -0.952 176.650 177.584 0.030 0.000 1.079 171 A CA -0.825 51.236 52.037 0.040 0.000 0.731 171 A CB 0.999 20.021 19.000 0.038 0.000 1.299 171 A HN 0.695 nan 8.150 nan 0.000 0.413 172 I N 1.570 122.157 120.570 0.029 0.000 2.497 172 I HA 0.612 4.790 4.170 0.014 0.000 0.284 172 I C 0.410 176.546 176.117 0.031 0.000 1.060 172 I CA -0.119 61.199 61.300 0.028 0.000 1.071 172 I CB 1.905 39.921 38.000 0.026 0.000 1.216 172 I HN 0.935 nan 8.210 nan 0.000 0.442 173 G N 3.329 112.151 108.800 0.036 0.000 2.570 173 G HA2 0.374 4.343 3.960 0.014 0.000 0.310 173 G HA3 0.374 4.343 3.960 0.014 0.000 0.310 173 G C -1.200 173.733 174.900 0.054 0.000 1.266 173 G CA -0.386 44.738 45.100 0.040 0.000 0.825 173 G HN 0.256 nan 8.290 nan 0.000 0.483 174 T N 0.465 115.052 114.554 0.056 0.000 2.851 174 T HA 0.510 4.868 4.350 0.014 0.000 0.298 174 T C -0.266 174.479 174.700 0.076 0.000 0.977 174 T CA 0.084 62.229 62.100 0.075 0.000 1.126 174 T CB 1.183 70.090 68.868 0.064 0.000 0.916 174 T HN 0.488 nan 8.240 nan 0.000 0.529 175 V N 5.115 125.094 119.914 0.109 0.000 2.588 175 V HA 0.459 4.587 4.120 0.014 0.000 0.304 175 V C -0.218 175.964 176.094 0.145 0.000 1.042 175 V CA -0.925 61.432 62.300 0.095 0.000 0.877 175 V CB 1.760 33.620 31.823 0.063 0.000 0.996 175 V HN 0.718 nan 8.190 nan 0.000 0.425 176 L N 4.563 125.845 121.223 0.098 0.000 2.322 176 L HA 0.747 5.095 4.340 0.014 0.000 0.279 176 L C -0.714 176.202 176.870 0.076 0.000 1.036 176 L CA -0.844 54.056 54.840 0.101 0.000 0.807 176 L CB 1.889 43.983 42.059 0.059 0.000 1.226 176 L HN 0.334 nan 8.230 nan 0.000 0.433 177 V N 1.398 121.359 119.914 0.078 0.000 2.531 177 V HA 0.928 5.056 4.120 0.014 0.000 0.301 177 V C 0.230 176.306 176.094 -0.029 0.000 1.034 177 V CA -0.263 62.049 62.300 0.020 0.000 0.865 177 V CB 1.444 33.286 31.823 0.032 0.000 0.995 177 V HN 1.008 nan 8.190 nan 0.000 0.424 178 G N 4.596 113.376 108.800 -0.035 0.000 2.428 178 G HA2 0.483 4.452 3.960 0.014 0.000 0.304 178 G HA3 0.483 4.452 3.960 0.014 0.000 0.304 178 G C -3.051 171.830 174.900 -0.032 0.000 1.303 178 G CA -0.532 44.542 45.100 -0.043 0.000 0.825 178 G HN 0.398 nan 8.290 nan 0.000 0.484 179 P HA 0.150 nan 4.420 nan 0.000 0.238 179 P C 0.300 177.590 177.300 -0.016 0.000 1.714 179 P CA 0.402 63.490 63.100 -0.019 0.000 0.908 179 P CB -0.334 31.358 31.700 -0.013 0.000 1.893 180 T N 1.175 115.718 114.554 -0.018 0.000 2.910 180 T HA 0.271 4.630 4.350 0.014 0.000 0.293 180 T C -1.388 173.301 174.700 -0.018 0.000 1.015 180 T CA -1.713 60.375 62.100 -0.019 0.000 1.094 180 T CB 0.678 69.534 68.868 -0.019 0.000 0.968 180 T HN -0.029 nan 8.240 nan 0.000 0.521 181 P HA 0.088 nan 4.420 nan 0.000 0.221 181 P C -0.240 177.050 177.300 -0.016 0.000 1.150 181 P CA 0.515 63.605 63.100 -0.016 0.000 0.800 181 P CB 0.045 31.735 31.700 -0.017 0.000 0.787 182 V N -5.703 114.200 119.914 -0.017 0.000 3.216 182 V HA 0.475 4.603 4.120 0.014 0.000 0.302 182 V C -1.119 174.964 176.094 -0.017 0.000 1.286 182 V CA -1.414 60.876 62.300 -0.016 0.000 1.048 182 V CB 1.759 33.573 31.823 -0.016 0.000 1.081 182 V HN -0.290 nan 8.190 nan 0.000 0.442 183 N N 1.782 120.473 118.700 -0.016 0.000 2.475 183 N HA 0.538 5.287 4.740 0.014 0.000 0.267 183 N C -0.790 174.711 175.510 -0.015 0.000 1.169 183 N CA 0.224 53.265 53.050 -0.016 0.000 0.947 183 N CB 1.079 39.557 38.487 -0.015 0.000 1.061 183 N HN 0.725 nan 8.380 nan 0.000 0.466 184 I N 3.193 123.755 120.570 -0.014 0.000 2.418 184 I HA 0.284 4.463 4.170 0.014 0.000 0.287 184 I C -0.292 175.818 176.117 -0.011 0.000 1.008 184 I CA -0.743 60.548 61.300 -0.015 0.000 1.104 184 I CB 1.697 39.686 38.000 -0.018 0.000 1.264 184 I HN 0.154 nan 8.210 nan 0.000 0.438 185 I N 5.644 126.206 120.570 -0.012 0.000 2.297 185 I HA 0.340 4.519 4.170 0.014 0.000 0.291 185 I C 0.884 176.994 176.117 -0.012 0.000 1.033 185 I CA 0.070 61.364 61.300 -0.010 0.000 1.253 185 I CB 0.566 38.559 38.000 -0.013 0.000 1.396 185 I HN 0.607 nan 8.210 nan 0.000 0.476 186 G N 5.746 114.541 108.800 -0.008 0.000 2.537 186 G HA2 0.350 4.318 3.960 0.014 0.000 0.297 186 G HA3 0.350 4.318 3.960 0.014 0.000 0.297 186 G C 0.927 175.823 174.900 -0.007 0.000 1.310 186 G CA -0.516 44.579 45.100 -0.008 0.000 1.027 186 G HN 0.566 nan 8.290 nan 0.000 0.505 187 R N 0.142 120.638 120.500 -0.006 0.000 2.127 187 R HA -0.149 4.199 4.340 0.014 0.000 0.238 187 R C 2.427 178.727 176.300 -0.000 0.000 1.134 187 R CA 1.513 57.610 56.100 -0.005 0.000 0.975 187 R CB -0.202 30.096 30.300 -0.003 0.000 0.865 187 R HN 0.719 nan 8.270 nan 0.000 0.447 188 N N 1.219 119.922 118.700 0.005 0.000 2.205 188 N HA -0.197 4.551 4.740 0.014 0.000 0.186 188 N C 1.553 177.068 175.510 0.009 0.000 1.015 188 N CA 1.498 54.554 53.050 0.010 0.000 0.862 188 N CB -0.271 38.226 38.487 0.016 0.000 0.986 188 N HN 0.303 nan 8.380 nan 0.000 0.429 189 L N -0.200 121.026 121.223 0.006 0.000 2.408 189 L HA 0.217 4.566 4.340 0.014 0.000 0.215 189 L C 2.442 179.309 176.870 -0.006 0.000 1.081 189 L CA -0.010 54.833 54.840 0.005 0.000 0.840 189 L CB -0.133 41.930 42.059 0.007 0.000 1.002 189 L HN -0.001 nan 8.230 nan 0.000 0.468 190 L N 0.254 121.470 121.223 -0.012 0.000 2.083 190 L HA -0.187 4.162 4.340 0.014 0.000 0.209 190 L C 2.792 179.649 176.870 -0.022 0.000 1.083 190 L CA 1.972 56.797 54.840 -0.025 0.000 0.752 190 L CB -0.881 41.165 42.059 -0.023 0.000 0.899 190 L HN 0.450 nan 8.230 nan 0.000 0.433 191 T N -3.842 110.706 114.554 -0.010 0.000 2.867 191 T HA -0.197 4.162 4.350 0.014 0.000 0.268 191 T C 1.751 176.451 174.700 -0.000 0.000 1.057 191 T CA 0.782 62.879 62.100 -0.005 0.000 1.136 191 T CB -0.203 68.666 68.868 0.001 0.000 0.874 191 T HN 0.359 nan 8.240 nan 0.000 0.466 192 Q N 0.849 120.651 119.800 0.004 0.000 2.224 192 Q HA 0.080 4.428 4.340 0.014 0.000 0.203 192 Q C 2.247 178.260 176.000 0.022 0.000 0.970 192 Q CA 1.292 57.105 55.803 0.016 0.000 0.865 192 Q CB -0.369 28.383 28.738 0.022 0.000 0.922 192 Q HN 0.850 nan 8.270 nan 0.000 0.445 193 I N -4.399 116.167 120.570 -0.005 0.000 3.883 193 I HA 0.364 4.543 4.170 0.014 0.000 0.326 193 I C 0.829 176.912 176.117 -0.055 0.000 1.283 193 I CA 0.425 61.705 61.300 -0.033 0.000 1.161 193 I CB 0.059 37.969 38.000 -0.151 0.000 1.012 193 I HN 0.098 nan 8.210 nan 0.000 0.421 194 G N 1.621 110.406 108.800 -0.025 0.000 2.198 194 G HA2 -0.306 3.663 3.960 0.014 0.000 0.257 194 G HA3 -0.306 3.663 3.960 0.014 0.000 0.257 194 G C 0.191 175.069 174.900 -0.037 0.000 1.042 194 G CA 0.111 45.200 45.100 -0.019 0.000 0.791 194 G HN 0.607 nan 8.290 nan 0.000 0.502 195 C N 1.891 121.161 119.300 -0.050 0.000 2.585 195 C HA 0.813 5.282 4.460 0.014 0.000 0.406 195 C C 1.166 176.141 174.990 -0.025 0.000 1.312 195 C CA 0.762 59.751 59.018 -0.049 0.000 1.924 195 C CB -0.342 27.363 27.740 -0.058 0.000 2.578 195 C HN 1.108 nan 8.230 nan 0.000 0.580 196 T N 4.617 119.161 114.554 -0.018 0.000 2.901 196 T HA 0.604 4.962 4.350 0.014 0.000 0.293 196 T C -0.871 173.833 174.700 0.007 0.000 1.084 196 T CA -0.814 61.283 62.100 -0.006 0.000 1.008 196 T CB 1.026 69.889 68.868 -0.009 0.000 1.170 196 T HN 0.618 nan 8.240 nan 0.000 0.509 197 L N 2.086 123.325 121.223 0.027 0.000 2.309 197 L HA 0.570 4.918 4.340 0.014 0.000 0.282 197 L C -0.057 176.864 176.870 0.084 0.000 1.036 197 L CA -0.860 54.021 54.840 0.068 0.000 0.806 197 L CB 1.081 43.202 42.059 0.103 0.000 1.220 197 L HN 0.695 nan 8.230 nan 0.000 0.429 198 N N 3.698 122.469 118.700 0.118 0.000 2.235 198 N HA 0.696 5.444 4.740 0.014 0.000 0.293 198 N C -1.198 174.443 175.510 0.218 0.000 1.083 198 N CA -0.310 52.779 53.050 0.066 0.000 0.801 198 N CB 3.001 41.496 38.487 0.013 0.000 1.559 198 N HN 0.434 nan 8.380 nan 0.000 0.472 199 F N 0.000 119.940 119.950 -0.017 0.000 2.286 199 F HA 0.000 4.535 4.527 0.014 0.000 0.279 199 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 199 F CB 0.000 38.985 39.000 -0.026 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574