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 1aue_1_A DATA FIRST_RESID 2023 DATA SEQUENCE LWHEMWHEGL EEASRLYFGE RNVKGMFEVL EPLHAMMERG PQTLKETSFN DATA SEQUENCE QAYGRDLMEA QEWCRKYMKS GNVKDLTQAW DLYYHVFRRI SK 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 2023 L HA 0.000 nan 4.340 nan 0.000 0.249 2023 L C 0.000 176.994 176.870 0.207 0.000 1.165 2023 L CA 0.000 54.915 54.840 0.124 0.000 0.813 2023 L CB 0.000 42.112 42.059 0.088 0.000 0.961 2024 W N -0.600 120.632 121.300 -0.113 0.000 2.277 2024 W HA -0.398 nan 4.660 nan 0.000 0.327 2024 W C 1.871 178.185 176.519 -0.341 0.000 1.284 2024 W CA 4.712 61.876 57.345 -0.301 0.000 1.277 2024 W CB -0.979 28.221 29.460 -0.433 0.000 1.141 2024 W HN 0.327 8.805 8.180 0.496 0.000 0.482 2025 H N -4.005 115.060 119.070 -0.009 0.000 2.423 2025 H HA -0.232 nan 4.556 nan 0.000 0.297 2025 H C 2.855 178.295 175.328 0.187 0.000 1.075 2025 H CA 3.364 59.521 56.048 0.181 0.000 1.342 2025 H CB -0.473 29.439 29.762 0.249 0.000 1.395 2025 H HN -0.108 8.434 8.280 0.437 0.000 0.530 2026 E N -0.256 120.092 120.200 0.246 0.000 2.042 2026 E HA -0.156 nan 4.350 nan 0.000 0.189 2026 E C 1.852 178.561 176.600 0.182 0.000 0.974 2026 E CA 2.606 59.114 56.400 0.179 0.000 0.806 2026 E CB 0.019 29.785 29.700 0.109 0.000 0.769 2026 E HN -0.228 8.235 8.360 0.225 0.032 0.451 2027 M N 0.245 119.903 119.600 0.096 0.000 2.108 2027 M HA -0.423 nan 4.480 nan 0.000 0.261 2027 M C 2.256 178.562 176.300 0.010 0.000 1.066 2027 M CA 4.332 59.627 55.300 -0.009 0.000 1.107 2027 M CB 0.053 32.570 32.600 -0.139 0.000 1.356 2027 M HN -0.713 7.632 8.290 0.091 0.000 0.406 2028 W N -2.804 118.500 121.300 0.006 0.000 2.388 2028 W HA -0.383 nan 4.660 nan 0.000 0.294 2028 W C 2.086 178.703 176.519 0.164 0.000 1.212 2028 W CA 3.249 60.620 57.345 0.042 0.000 1.271 2028 W CB -0.061 29.454 29.460 0.092 0.000 1.126 2028 W HN -0.321 7.971 8.180 0.187 0.000 0.535 2029 H N -0.404 118.887 119.070 0.368 0.000 2.357 2029 H HA -0.328 nan 4.556 nan 0.000 0.301 2029 H C 2.332 177.872 175.328 0.352 0.000 1.082 2029 H CA 4.455 60.719 56.048 0.359 0.000 1.342 2029 H CB 0.474 30.347 29.762 0.185 0.000 1.389 2029 H HN -0.661 7.921 8.280 0.503 0.000 0.511 2030 E N -1.451 118.925 120.200 0.294 0.000 2.072 2030 E HA -0.271 nan 4.350 nan 0.000 0.190 2030 E C 2.497 179.167 176.600 0.116 0.000 0.982 2030 E CA 2.468 58.976 56.400 0.180 0.000 0.803 2030 E CB 0.029 29.806 29.700 0.128 0.000 0.755 2030 E HN -0.134 8.403 8.360 0.296 0.000 0.453 2031 G N -0.137 108.717 108.800 0.090 0.000 2.418 2031 G HA2 -0.243 nan 3.960 nan 0.000 0.217 2031 G HA3 -0.243 nan 3.960 nan 0.000 0.217 2031 G C 1.213 176.167 174.900 0.089 0.000 1.158 2031 G CA 1.929 47.051 45.100 0.037 0.000 0.771 2031 G HN -0.000 8.347 8.290 0.095 0.000 0.545 2032 L N 1.681 123.006 121.223 0.171 0.000 2.046 2032 L HA -0.293 nan 4.340 nan 0.000 0.208 2032 L C 1.666 178.585 176.870 0.082 0.000 1.077 2032 L CA 2.635 57.583 54.840 0.180 0.000 0.747 2032 L CB -0.576 41.655 42.059 0.287 0.000 0.896 2032 L HN -0.275 8.101 8.230 0.243 0.000 0.432 2033 E N -0.646 119.535 120.200 -0.032 0.000 2.048 2033 E HA -0.526 nan 4.350 nan 0.000 0.202 2033 E C 2.135 178.725 176.600 -0.017 0.000 1.021 2033 E CA 3.585 59.922 56.400 -0.106 0.000 0.825 2033 E CB -0.540 29.145 29.700 -0.026 0.000 0.756 2033 E HN -0.812 7.578 8.360 0.051 0.000 0.454 2034 E N -0.557 119.663 120.200 0.033 0.000 2.077 2034 E HA -0.258 nan 4.350 nan 0.000 0.193 2034 E C 2.250 178.890 176.600 0.067 0.000 0.989 2034 E CA 2.308 58.732 56.400 0.040 0.000 0.800 2034 E CB -0.505 29.218 29.700 0.038 0.000 0.746 2034 E HN -0.573 7.755 8.360 0.047 0.060 0.452 2035 A N -2.028 120.866 122.820 0.123 0.000 1.969 2035 A HA -0.159 nan 4.320 nan 0.000 0.218 2035 A C 2.404 180.142 177.584 0.257 0.000 1.169 2035 A CA 3.180 55.348 52.037 0.219 0.000 0.635 2035 A CB -0.763 18.411 19.000 0.289 0.000 0.810 2035 A HN 0.398 8.618 8.150 0.118 0.000 0.445 2036 S N -1.254 114.518 115.700 0.120 0.000 2.446 2036 S HA -0.217 nan 4.470 nan 0.000 0.225 2036 S C 1.947 176.551 174.600 0.008 0.000 1.016 2036 S CA 3.232 61.365 58.200 -0.112 0.000 0.943 2036 S CB -0.188 62.857 63.200 -0.257 0.000 0.786 2036 S HN -0.203 8.105 8.310 0.135 0.083 0.508 2037 R N 3.268 123.768 120.500 -0.000 0.000 2.073 2037 R HA -0.266 nan 4.340 nan 0.000 0.234 2037 R C 2.261 178.556 176.300 -0.009 0.000 1.134 2037 R CA 3.465 59.559 56.100 -0.010 0.000 0.952 2037 R CB -0.152 30.142 30.300 -0.010 0.000 0.850 2037 R HN -0.218 7.969 8.270 0.002 0.084 0.433 2038 L N -2.372 118.859 121.223 0.014 0.000 2.012 2038 L HA -0.443 nan 4.340 nan 0.000 0.210 2038 L C 2.126 178.984 176.870 -0.020 0.000 1.073 2038 L CA 3.282 58.128 54.840 0.010 0.000 0.748 2038 L CB -0.325 41.763 42.059 0.049 0.000 0.891 2038 L HN -0.264 7.987 8.230 0.034 0.000 0.431 2039 Y N -0.043 120.148 120.300 -0.182 0.000 2.138 2039 Y HA -0.370 nan 4.550 nan 0.000 0.286 2039 Y C 2.006 177.609 175.900 -0.495 0.000 1.115 2039 Y CA 3.778 61.654 58.100 -0.372 0.000 1.105 2039 Y CB 0.322 38.459 38.460 -0.537 0.000 1.004 2039 Y HN -0.286 8.054 8.280 0.100 0.000 0.494 2040 F N -4.138 115.576 119.950 -0.394 0.000 2.259 2040 F HA -0.189 nan 4.527 nan 0.000 0.298 2040 F C 2.014 177.635 175.800 -0.299 0.000 1.088 2040 F CA 3.323 61.062 58.000 -0.436 0.000 1.358 2040 F CB -0.061 38.715 39.000 -0.374 0.000 1.040 2040 F HN 0.100 8.154 8.300 -0.237 0.104 0.505 2041 G N -3.105 105.665 108.800 -0.049 0.000 2.490 2041 G HA2 -0.100 nan 3.960 nan 0.000 0.211 2041 G HA3 -0.100 nan 3.960 nan 0.000 0.211 2041 G C 0.491 175.338 174.900 -0.089 0.000 1.159 2041 G CA 0.829 45.893 45.100 -0.061 0.000 0.819 2041 G HN -0.331 7.938 8.290 -0.035 0.000 0.539 2042 E N -1.110 119.028 120.200 -0.103 0.000 2.538 2042 E HA 0.095 nan 4.350 nan 0.000 0.207 2042 E C -0.716 175.810 176.600 -0.124 0.000 1.002 2042 E CA -0.826 55.518 56.400 -0.093 0.000 0.952 2042 E CB 0.910 30.575 29.700 -0.059 0.000 1.031 2042 E HN -0.590 7.617 8.360 -0.102 0.092 0.476 2043 R N -2.926 117.449 120.500 -0.209 0.000 3.405 2043 R HA -0.416 nan 4.340 nan 0.000 0.258 2043 R C -1.391 174.811 176.300 -0.163 0.000 1.030 2043 R CA 0.916 56.859 56.100 -0.261 0.000 0.691 2043 R CB -2.542 27.636 30.300 -0.204 0.000 1.093 2043 R HN -0.314 7.802 8.270 -0.256 0.000 0.448 2044 N N -0.928 117.700 118.700 -0.120 0.000 2.626 2044 N HA 0.227 nan 4.740 nan 0.000 0.242 2044 N C -0.235 175.249 175.510 -0.044 0.000 1.005 2044 N CA -1.296 51.716 53.050 -0.065 0.000 0.905 2044 N CB 1.190 39.652 38.487 -0.042 0.000 1.128 2044 N HN -0.128 8.058 8.380 -0.135 0.113 0.512 2045 V N 5.339 125.195 119.914 -0.096 0.000 2.379 2045 V HA -0.339 nan 4.120 nan 0.000 0.245 2045 V C 1.118 176.995 176.094 -0.361 0.000 1.044 2045 V CA 3.698 65.835 62.300 -0.270 0.000 1.036 2045 V CB -0.150 31.474 31.823 -0.331 0.000 0.664 2045 V HN 0.215 8.352 8.190 -0.089 0.000 0.453 2046 K N 0.816 121.116 120.400 -0.168 0.000 2.020 2046 K HA -0.394 nan 4.320 nan 0.000 0.212 2046 K C 1.971 178.584 176.600 0.021 0.000 1.050 2046 K CA 3.653 59.916 56.287 -0.040 0.000 0.929 2046 K CB -0.688 31.817 32.500 0.007 0.000 0.714 2046 K HN 0.297 8.478 8.250 -0.116 0.000 0.443 2047 G N -1.909 106.898 108.800 0.013 0.000 2.440 2047 G HA2 -0.332 nan 3.960 nan 0.000 0.218 2047 G HA3 -0.332 nan 3.960 nan 0.000 0.218 2047 G C 1.277 176.221 174.900 0.073 0.000 1.154 2047 G CA 1.634 46.758 45.100 0.039 0.000 0.767 2047 G HN -0.147 8.138 8.290 -0.008 0.000 0.552 2048 M N 2.237 121.881 119.600 0.074 0.000 2.080 2048 M HA -0.419 nan 4.480 nan 0.000 0.260 2048 M C 1.832 178.285 176.300 0.255 0.000 1.068 2048 M CA 3.713 59.105 55.300 0.152 0.000 1.109 2048 M CB -0.013 32.675 32.600 0.148 0.000 1.342 2048 M HN -0.656 7.649 8.290 0.025 0.000 0.405 2049 F N -2.575 117.395 119.950 0.032 0.000 2.234 2049 F HA -0.237 nan 4.527 nan 0.000 0.299 2049 F C 2.493 178.310 175.800 0.028 0.000 1.087 2049 F CA 0.452 58.469 58.000 0.028 0.000 1.340 2049 F CB -1.541 37.481 39.000 0.038 0.000 1.031 2049 F HN -0.271 8.125 8.300 0.160 0.000 0.500 2050 E N 0.002 120.327 120.200 0.209 0.000 2.110 2050 E HA -0.281 nan 4.350 nan 0.000 0.193 2050 E C 2.266 178.901 176.600 0.058 0.000 0.988 2050 E CA 3.243 59.708 56.400 0.108 0.000 0.804 2050 E CB -0.015 29.733 29.700 0.080 0.000 0.745 2050 E HN -0.270 8.141 8.360 0.210 0.074 0.458 2051 V N -1.170 118.778 119.914 0.056 0.000 2.488 2051 V HA -0.198 nan 4.120 nan 0.000 0.246 2051 V C 2.137 178.203 176.094 -0.047 0.000 1.046 2051 V CA 3.337 65.639 62.300 0.004 0.000 1.053 2051 V CB -0.030 31.807 31.823 0.023 0.000 0.679 2051 V HN -0.360 7.883 8.190 0.087 0.000 0.458 2052 L N -1.431 119.793 121.223 0.001 0.000 2.072 2052 L HA -0.277 nan 4.340 nan 0.000 0.205 2052 L C 1.793 178.672 176.870 0.015 0.000 1.079 2052 L CA 2.266 57.088 54.840 -0.031 0.000 0.752 2052 L CB -0.507 41.582 42.059 0.050 0.000 0.906 2052 L HN -0.425 7.846 8.230 0.069 0.000 0.436 2053 E N -0.516 119.737 120.200 0.089 0.000 2.085 2053 E HA -0.234 nan 4.350 nan 0.000 0.194 2053 E C -0.799 175.813 176.600 0.020 0.000 0.994 2053 E CA 5.447 61.910 56.400 0.106 0.000 0.801 2053 E CB -1.403 28.320 29.700 0.038 0.000 0.743 2053 E HN -0.054 8.358 8.360 0.086 0.000 0.453 2054 P HA -0.194 nan 4.420 nan 0.000 0.218 2054 P C 1.264 178.433 177.300 -0.219 0.000 1.148 2054 P CA 2.561 65.598 63.100 -0.104 0.000 0.822 2054 P CB -0.561 31.080 31.700 -0.098 0.000 0.784 2055 L N -3.791 117.191 121.223 -0.402 0.000 2.156 2055 L HA -0.260 nan 4.340 nan 0.000 0.208 2055 L C 2.169 178.685 176.870 -0.589 0.000 1.095 2055 L CA 2.660 57.012 54.840 -0.814 0.000 0.770 2055 L CB -0.375 40.756 42.059 -1.547 0.000 0.914 2055 L HN -0.759 7.245 8.230 -0.359 0.011 0.439 2056 H N -1.715 117.256 119.070 -0.165 0.000 2.436 2056 H HA -0.169 nan 4.556 nan 0.000 0.294 2056 H C 1.587 176.910 175.328 -0.008 0.000 1.048 2056 H CA 3.249 59.340 56.048 0.072 0.000 1.353 2056 H CB 0.222 30.051 29.762 0.110 0.000 1.414 2056 H HN -0.823 7.277 8.280 -0.112 0.113 0.536 2057 A N -0.554 122.299 122.820 0.056 0.000 1.858 2057 A HA -0.280 nan 4.320 nan 0.000 0.216 2057 A C 2.156 179.739 177.584 -0.002 0.000 1.190 2057 A CA 2.989 55.038 52.037 0.021 0.000 0.617 2057 A CB -0.655 18.344 19.000 -0.001 0.000 0.827 2057 A HN -0.101 7.986 8.150 0.029 0.081 0.443 2058 M N -4.001 115.559 119.600 -0.067 0.000 2.337 2058 M HA -0.374 nan 4.480 nan 0.000 0.261 2058 M C 1.614 177.946 176.300 0.054 0.000 1.067 2058 M CA 3.354 58.642 55.300 -0.019 0.000 1.074 2058 M CB -0.296 32.251 32.600 -0.090 0.000 1.395 2058 M HN -0.361 7.852 8.290 -0.129 0.000 0.431 2059 M N -1.904 117.652 119.600 -0.074 0.000 2.254 2059 M HA -0.197 nan 4.480 nan 0.000 0.265 2059 M C 2.596 178.983 176.300 0.145 0.000 1.066 2059 M CA 1.739 57.005 55.300 -0.055 0.000 1.123 2059 M CB -1.360 31.220 32.600 -0.035 0.000 1.388 2059 M HN -0.597 7.581 8.290 -0.113 0.044 0.425 2060 E N -0.596 119.672 120.200 0.113 0.000 2.130 2060 E HA -0.336 nan 4.350 nan 0.000 0.196 2060 E C 1.646 178.323 176.600 0.127 0.000 0.998 2060 E CA 2.449 58.914 56.400 0.108 0.000 0.806 2060 E CB -0.666 29.079 29.700 0.074 0.000 0.738 2060 E HN -0.184 8.118 8.360 0.081 0.106 0.459 2061 R N -1.369 119.224 120.500 0.154 0.000 2.136 2061 R HA -0.234 nan 4.340 nan 0.000 0.242 2061 R C 0.345 176.752 176.300 0.178 0.000 1.131 2061 R CA 1.138 57.335 56.100 0.162 0.000 0.937 2061 R CB 0.410 30.834 30.300 0.206 0.000 0.863 2061 R HN -0.241 8.099 8.270 0.154 0.023 0.435 2062 G N -3.277 105.693 108.800 0.284 0.000 2.515 2062 G HA2 -0.164 nan 3.960 nan 0.000 0.686 2062 G HA3 -0.164 nan 3.960 nan 0.000 0.686 2062 G C -2.006 173.058 174.900 0.273 0.000 1.274 2062 G CA -0.749 44.513 45.100 0.271 0.000 0.874 2062 G HN -0.442 7.993 8.290 0.386 0.087 0.631 2063 P HA -0.270 nan 4.420 nan 0.000 0.210 2063 P C 0.653 177.866 177.300 -0.146 0.000 1.185 2063 P CA 1.699 64.819 63.100 0.034 0.000 0.924 2063 P CB 0.424 32.185 31.700 0.102 0.000 0.786 2064 Q N -5.791 113.964 119.800 -0.076 0.000 2.087 2064 Q HA -0.314 nan 4.340 nan 0.000 0.153 2064 Q C -0.505 175.415 176.000 -0.133 0.000 0.706 2064 Q CA 1.932 57.674 55.803 -0.101 0.000 1.467 2064 Q CB -1.329 27.347 28.738 -0.102 0.000 1.557 2064 Q HN 0.579 8.836 8.270 -0.023 0.000 0.862 2065 T N -6.848 107.595 114.554 -0.185 0.000 2.907 2065 T HA 0.291 nan 4.350 nan 0.000 0.290 2065 T C 0.185 174.836 174.700 -0.082 0.000 1.066 2065 T CA -2.180 59.840 62.100 -0.134 0.000 1.012 2065 T CB 3.133 71.904 68.868 -0.161 0.000 1.184 2065 T HN -0.553 7.543 8.240 -0.265 -0.015 0.522 2066 L N 1.069 122.267 121.223 -0.042 0.000 1.990 2066 L HA -0.272 nan 4.340 nan 0.000 0.213 2066 L C 1.562 178.458 176.870 0.043 0.000 1.072 2066 L CA 3.089 57.928 54.840 -0.002 0.000 0.755 2066 L CB -0.352 41.705 42.059 -0.003 0.000 0.889 2066 L HN 0.376 8.578 8.230 -0.046 0.000 0.432 2067 K N -1.881 118.550 120.400 0.052 0.000 2.103 2067 K HA -0.290 nan 4.320 nan 0.000 0.204 2067 K C 2.567 179.318 176.600 0.252 0.000 1.052 2067 K CA 3.279 59.680 56.287 0.189 0.000 0.945 2067 K CB -0.266 32.335 32.500 0.168 0.000 0.722 2067 K HN -0.450 7.801 8.250 0.003 0.000 0.443 2068 E N -0.630 119.566 120.200 -0.007 0.000 2.204 2068 E HA -0.289 nan 4.350 nan 0.000 0.194 2068 E C 2.484 179.157 176.600 0.122 0.000 0.989 2068 E CA 3.132 59.452 56.400 -0.133 0.000 0.824 2068 E CB -0.177 28.991 29.700 -0.887 0.000 0.756 2068 E HN -0.246 7.968 8.360 -0.109 0.081 0.477 2069 T N 2.369 116.969 114.554 0.077 0.000 2.770 2069 T HA -0.131 nan 4.350 nan 0.000 0.263 2069 T C 1.979 176.764 174.700 0.141 0.000 1.039 2069 T CA 4.901 67.061 62.100 0.101 0.000 1.142 2069 T CB -0.566 68.328 68.868 0.043 0.000 0.868 2069 T HN 0.169 8.311 8.240 0.024 0.112 0.435 2070 S N 3.146 118.940 115.700 0.157 0.000 2.402 2070 S HA -0.316 nan 4.470 nan 0.000 0.229 2070 S C 1.658 176.351 174.600 0.155 0.000 1.021 2070 S CA 3.116 61.395 58.200 0.131 0.000 0.974 2070 S CB 0.026 63.314 63.200 0.147 0.000 0.800 2070 S HN -0.210 8.195 8.310 0.159 0.000 0.484 2071 F N 3.583 123.628 119.950 0.159 0.000 2.069 2071 F HA -0.413 nan 4.527 nan 0.000 0.298 2071 F C 1.040 176.935 175.800 0.158 0.000 1.113 2071 F CA 3.605 61.697 58.000 0.154 0.000 1.214 2071 F CB 0.280 39.374 39.000 0.156 0.000 0.978 2071 F HN 0.148 8.734 8.300 0.477 0.000 0.474 2072 N N -1.316 117.656 118.700 0.454 0.000 2.069 2072 N HA -0.496 nan 4.740 nan 0.000 0.191 2072 N C 2.172 177.703 175.510 0.036 0.000 1.031 2072 N CA 3.737 56.969 53.050 0.302 0.000 0.852 2072 N CB -0.075 38.632 38.487 0.366 0.000 1.018 2072 N HN -0.183 8.538 8.380 0.568 0.000 0.423 2073 Q N 0.309 120.105 119.800 -0.006 0.000 2.061 2073 Q HA -0.335 nan 4.340 nan 0.000 0.204 2073 Q C 1.805 177.657 176.000 -0.246 0.000 0.984 2073 Q CA 3.312 59.061 55.803 -0.089 0.000 0.846 2073 Q CB 0.099 28.805 28.738 -0.055 0.000 0.902 2073 Q HN -0.306 7.999 8.270 0.058 0.000 0.421 2074 A N -2.751 119.769 122.820 -0.500 0.000 1.935 2074 A HA -0.089 nan 4.320 nan 0.000 0.214 2074 A C 2.290 179.355 177.584 -0.865 0.000 1.178 2074 A CA 2.698 54.255 52.037 -0.799 0.000 0.640 2074 A CB 0.132 18.387 19.000 -1.242 0.000 0.825 2074 A HN -0.417 7.436 8.150 -0.495 0.000 0.447 2075 Y N -5.419 114.633 120.300 -0.412 0.000 2.445 2075 Y HA 0.217 nan 4.550 nan 0.000 0.247 2075 Y C 1.783 177.492 175.900 -0.318 0.000 1.129 2075 Y CA -1.056 56.761 58.100 -0.471 0.000 1.251 2075 Y CB -0.001 37.944 38.460 -0.858 0.000 1.176 2075 Y HN 0.254 8.010 8.280 -0.873 0.000 0.522 2076 G N 1.189 109.937 108.800 -0.086 0.000 2.453 2076 G HA2 -0.381 nan 3.960 nan 0.000 0.215 2076 G HA3 -0.381 nan 3.960 nan 0.000 0.215 2076 G C 0.678 175.576 174.900 -0.003 0.000 1.201 2076 G CA 2.280 47.390 45.100 0.016 0.000 0.784 2076 G HN 0.445 8.558 8.290 -0.140 0.093 0.545 2077 R N 0.143 120.630 120.500 -0.022 0.000 2.117 2077 R HA -0.394 nan 4.340 nan 0.000 0.243 2077 R C 2.036 178.321 176.300 -0.025 0.000 1.143 2077 R CA 3.402 59.490 56.100 -0.020 0.000 0.968 2077 R CB -0.887 29.397 30.300 -0.026 0.000 0.863 2077 R HN -0.145 8.105 8.270 -0.033 0.000 0.444 2078 D N 0.337 120.716 120.400 -0.035 0.000 2.117 2078 D HA -0.164 nan 4.640 nan 0.000 0.198 2078 D C 2.338 178.593 176.300 -0.074 0.000 0.982 2078 D CA 3.016 56.997 54.000 -0.031 0.000 0.828 2078 D CB -0.595 40.197 40.800 -0.012 0.000 0.967 2078 D HN -0.183 8.136 8.370 -0.049 0.022 0.464 2079 L N -0.673 120.499 121.223 -0.084 0.000 2.179 2079 L HA -0.260 nan 4.340 nan 0.000 0.208 2079 L C 2.138 179.055 176.870 0.079 0.000 1.096 2079 L CA 2.777 57.579 54.840 -0.062 0.000 0.779 2079 L CB -0.014 41.925 42.059 -0.200 0.000 0.922 2079 L HN 0.077 8.258 8.230 -0.082 0.000 0.443 2080 M N -0.866 118.759 119.600 0.041 0.000 2.108 2080 M HA -0.519 nan 4.480 nan 0.000 0.261 2080 M C 2.120 178.376 176.300 -0.074 0.000 1.066 2080 M CA 4.594 59.898 55.300 0.006 0.000 1.107 2080 M CB -0.241 32.357 32.600 -0.004 0.000 1.356 2080 M HN 0.154 8.455 8.290 0.018 0.000 0.406 2081 E N -0.681 119.477 120.200 -0.070 0.000 2.106 2081 E HA -0.340 nan 4.350 nan 0.000 0.192 2081 E C 1.931 178.486 176.600 -0.075 0.000 0.984 2081 E CA 2.898 59.246 56.400 -0.087 0.000 0.806 2081 E CB 0.083 29.771 29.700 -0.020 0.000 0.750 2081 E HN -0.433 7.898 8.360 -0.048 0.000 0.458 2082 A N -0.998 121.732 122.820 -0.149 0.000 1.858 2082 A HA -0.335 nan 4.320 nan 0.000 0.216 2082 A C 1.820 179.263 177.584 -0.235 0.000 1.190 2082 A CA 3.291 55.123 52.037 -0.341 0.000 0.617 2082 A CB -0.971 17.377 19.000 -1.086 0.000 0.827 2082 A HN -0.204 7.852 8.150 -0.156 0.000 0.443 2083 Q N -1.133 118.533 119.800 -0.223 0.000 2.135 2083 Q HA -0.375 nan 4.340 nan 0.000 0.204 2083 Q C 2.232 178.073 176.000 -0.265 0.000 0.981 2083 Q CA 3.300 58.887 55.803 -0.361 0.000 0.856 2083 Q CB -0.134 28.169 28.738 -0.725 0.000 0.902 2083 Q HN -0.360 7.816 8.270 -0.156 0.000 0.425 2084 E N -0.355 119.705 120.200 -0.234 0.000 2.150 2084 E HA -0.266 nan 4.350 nan 0.000 0.193 2084 E C 2.442 178.893 176.600 -0.249 0.000 0.985 2084 E CA 2.666 58.910 56.400 -0.260 0.000 0.814 2084 E CB -0.401 29.104 29.700 -0.325 0.000 0.752 2084 E HN -0.609 7.538 8.360 -0.221 0.081 0.466 2085 W N -0.507 120.724 121.300 -0.115 0.000 2.388 2085 W HA -0.236 nan 4.660 nan 0.000 0.294 2085 W C 2.463 178.982 176.519 0.000 0.000 1.212 2085 W CA 2.988 60.300 57.345 -0.054 0.000 1.271 2085 W CB -0.109 29.307 29.460 -0.073 0.000 1.126 2085 W HN -0.377 7.759 8.180 -0.073 0.000 0.535 2086 C N -0.976 118.400 119.300 0.127 0.000 2.425 2086 C HA -0.418 nan 4.460 nan 0.000 0.277 2086 C C 2.617 177.620 174.990 0.021 0.000 1.280 2086 C CA 4.303 63.345 59.018 0.041 0.000 1.744 2086 C CB -1.863 25.651 27.740 -0.375 0.000 1.989 2086 C HN 0.040 8.293 8.230 0.038 0.000 0.491 2087 R N -1.700 118.753 120.500 -0.078 0.000 2.200 2087 R HA -0.104 nan 4.340 nan 0.000 0.208 2087 R C 2.059 178.362 176.300 0.005 0.000 1.033 2087 R CA 1.702 57.761 56.100 -0.067 0.000 1.000 2087 R CB -0.741 29.473 30.300 -0.143 0.000 0.906 2087 R HN 0.082 8.188 8.270 -0.120 0.092 0.462 2088 K N 0.682 121.099 120.400 0.028 0.000 2.097 2088 K HA -0.305 nan 4.320 nan 0.000 0.205 2088 K C 2.095 178.782 176.600 0.145 0.000 1.050 2088 K CA 3.172 59.490 56.287 0.053 0.000 0.938 2088 K CB -0.024 32.501 32.500 0.042 0.000 0.718 2088 K HN -0.011 8.054 8.250 0.013 0.193 0.442 2089 Y N 1.300 121.693 120.300 0.154 0.000 2.114 2089 Y HA -0.475 nan 4.550 nan 0.000 0.282 2089 Y C 1.545 177.538 175.900 0.156 0.000 1.165 2089 Y CA 3.704 61.917 58.100 0.189 0.000 1.148 2089 Y CB 0.018 38.647 38.460 0.282 0.000 0.972 2089 Y HN -0.043 8.467 8.280 0.383 0.000 0.504 2090 M N -3.581 116.079 119.600 0.100 0.000 2.358 2090 M HA -0.245 nan 4.480 nan 0.000 0.264 2090 M C 1.420 177.677 176.300 -0.071 0.000 1.064 2090 M CA 1.633 56.945 55.300 0.021 0.000 1.093 2090 M CB -1.058 31.622 32.600 0.134 0.000 1.401 2090 M HN -0.535 7.920 8.290 0.275 0.000 0.440 2091 K N -2.431 117.935 120.400 -0.056 0.000 2.356 2091 K HA -0.003 nan 4.320 nan 0.000 0.195 2091 K C 0.460 177.016 176.600 -0.073 0.000 1.037 2091 K CA 1.115 57.370 56.287 -0.053 0.000 1.014 2091 K CB 0.637 33.119 32.500 -0.029 0.000 0.815 2091 K HN -0.396 7.716 8.250 -0.021 0.126 0.507 2092 S N -3.066 112.569 115.700 -0.109 0.000 2.520 2092 S HA 0.125 nan 4.470 nan 0.000 0.219 2092 S C 1.090 175.598 174.600 -0.154 0.000 1.028 2092 S CA 0.040 58.188 58.200 -0.086 0.000 0.921 2092 S CB 1.437 64.637 63.200 0.000 0.000 0.844 2092 S HN -0.672 7.435 8.310 -0.128 0.126 0.495 2093 G N 3.079 111.649 108.800 -0.383 0.000 2.258 2093 G HA2 -0.492 nan 3.960 nan 0.000 0.274 2093 G HA3 -0.492 nan 3.960 nan 0.000 0.274 2093 G C -1.725 173.094 174.900 -0.134 0.000 1.021 2093 G CA 0.691 45.541 45.100 -0.416 0.000 0.798 2093 G HN 0.355 8.335 8.290 -0.516 0.000 0.507 2094 N N -1.763 116.924 118.700 -0.022 0.000 2.483 2094 N HA 0.195 nan 4.740 nan 0.000 0.267 2094 N C 0.611 176.336 175.510 0.359 0.000 0.998 2094 N CA -1.568 51.587 53.050 0.174 0.000 0.918 2094 N CB 1.692 40.248 38.487 0.114 0.000 1.215 2094 N HN -0.834 7.446 8.380 -0.132 0.020 0.500 2095 V N 6.704 126.825 119.914 0.345 0.000 2.546 2095 V HA -0.537 nan 4.120 nan 0.000 0.254 2095 V C 1.339 177.551 176.094 0.196 0.000 1.076 2095 V CA 3.438 65.908 62.300 0.282 0.000 1.087 2095 V CB -0.568 31.372 31.823 0.196 0.000 0.674 2095 V HN 0.749 9.109 8.190 0.284 0.000 0.470 2096 K N -1.050 119.435 120.400 0.143 0.000 2.127 2096 K HA -0.368 nan 4.320 nan 0.000 0.208 2096 K C 2.249 178.854 176.600 0.009 0.000 1.047 2096 K CA 2.848 59.172 56.287 0.062 0.000 0.927 2096 K CB -1.198 31.325 32.500 0.039 0.000 0.716 2096 K HN 0.332 8.653 8.250 0.142 0.014 0.450 2097 D N -0.925 119.561 120.400 0.143 0.000 2.144 2097 D HA -0.225 nan 4.640 nan 0.000 0.199 2097 D C 2.177 178.543 176.300 0.109 0.000 0.984 2097 D CA 3.369 57.493 54.000 0.207 0.000 0.834 2097 D CB -0.122 40.974 40.800 0.494 0.000 0.955 2097 D HN -0.053 8.445 8.370 0.238 0.015 0.465 2098 L N -1.038 120.265 121.223 0.132 0.000 2.240 2098 L HA -0.108 nan 4.340 nan 0.000 0.211 2098 L C 2.021 178.975 176.870 0.140 0.000 1.106 2098 L CA 2.616 57.485 54.840 0.049 0.000 0.793 2098 L CB -0.367 41.651 42.059 -0.068 0.000 0.927 2098 L HN -0.343 7.895 8.230 0.200 0.112 0.446 2099 T N 2.599 117.234 114.554 0.134 0.000 2.867 2099 T HA -0.288 nan 4.350 nan 0.000 0.268 2099 T C 2.479 177.201 174.700 0.037 0.000 1.057 2099 T CA 4.819 67.023 62.100 0.174 0.000 1.136 2099 T CB -0.543 68.387 68.868 0.104 0.000 0.874 2099 T HN 0.187 8.402 8.240 0.107 0.089 0.466 2100 Q N 0.467 120.135 119.800 -0.220 0.000 2.123 2100 Q HA -0.219 nan 4.340 nan 0.000 0.199 2100 Q C 2.048 177.825 176.000 -0.371 0.000 0.966 2100 Q CA 2.900 58.400 55.803 -0.505 0.000 0.845 2100 Q CB -0.321 27.602 28.738 -1.358 0.000 0.907 2100 Q HN -0.216 7.906 8.270 -0.252 -0.004 0.439 2101 A N -0.109 122.555 122.820 -0.260 0.000 1.902 2101 A HA -0.227 nan 4.320 nan 0.000 0.217 2101 A C 1.947 179.375 177.584 -0.260 0.000 1.181 2101 A CA 3.075 54.944 52.037 -0.279 0.000 0.623 2101 A CB -0.738 18.091 19.000 -0.285 0.000 0.818 2101 A HN -0.248 7.764 8.150 -0.230 0.000 0.443 2102 W N -3.246 118.107 121.300 0.090 0.000 2.519 2102 W HA -0.318 nan 4.660 nan 0.000 0.266 2102 W C 1.737 178.393 176.519 0.227 0.000 1.253 2102 W CA 2.686 60.198 57.345 0.279 0.000 1.274 2102 W CB -0.099 29.564 29.460 0.338 0.000 1.114 2102 W HN -0.000 8.297 8.180 0.196 0.000 0.596 2103 D N 0.290 120.863 120.400 0.289 0.000 2.117 2103 D HA -0.254 nan 4.640 nan 0.000 0.198 2103 D C 2.358 178.792 176.300 0.223 0.000 0.982 2103 D CA 3.476 57.613 54.000 0.228 0.000 0.828 2103 D CB -0.726 40.122 40.800 0.081 0.000 0.967 2103 D HN -0.608 7.763 8.370 0.186 0.110 0.464 2104 L N -0.451 120.834 121.223 0.103 0.000 2.093 2104 L HA -0.359 nan 4.340 nan 0.000 0.208 2104 L C 2.205 179.156 176.870 0.136 0.000 1.085 2104 L CA 3.163 58.048 54.840 0.075 0.000 0.755 2104 L CB 0.023 42.035 42.059 -0.079 0.000 0.904 2104 L HN -0.803 7.439 8.230 0.021 0.000 0.435 2105 Y N -1.576 118.825 120.300 0.169 0.000 2.163 2105 Y HA -0.384 nan 4.550 nan 0.000 0.288 2105 Y C 2.164 178.254 175.900 0.316 0.000 1.136 2105 Y CA 2.840 61.032 58.100 0.154 0.000 1.147 2105 Y CB -0.482 38.029 38.460 0.084 0.000 0.987 2105 Y HN 0.038 8.290 8.280 0.061 0.064 0.509 2106 Y N -0.204 120.379 120.300 0.472 0.000 2.293 2106 Y HA -0.418 nan 4.550 nan 0.000 0.291 2106 Y C 1.706 177.821 175.900 0.359 0.000 1.137 2106 Y CA 2.217 60.543 58.100 0.377 0.000 1.202 2106 Y CB -0.271 38.358 38.460 0.282 0.000 0.990 2106 Y HN 0.179 8.908 8.280 0.749 0.000 0.537 2107 H N 0.003 119.139 119.070 0.111 0.000 2.353 2107 H HA -0.279 nan 4.556 nan 0.000 0.300 2107 H C 2.782 178.109 175.328 -0.000 0.000 1.090 2107 H CA 3.780 59.822 56.048 -0.009 0.000 1.327 2107 H CB -0.160 29.625 29.762 0.040 0.000 1.383 2107 H HN -0.243 8.201 8.280 0.411 0.082 0.508 2108 V N 0.512 120.396 119.914 -0.051 0.000 2.307 2108 V HA -0.431 nan 4.120 nan 0.000 0.245 2108 V C 1.381 177.327 176.094 -0.247 0.000 1.045 2108 V CA 4.556 66.716 62.300 -0.234 0.000 1.024 2108 V CB -0.866 30.805 31.823 -0.254 0.000 0.651 2108 V HN -0.460 7.713 8.190 0.106 0.081 0.449 2109 F N 0.359 120.225 119.950 -0.140 0.000 2.120 2109 F HA -0.531 nan 4.527 nan 0.000 0.300 2109 F C 1.276 177.038 175.800 -0.064 0.000 1.095 2109 F CA 3.994 61.972 58.000 -0.037 0.000 1.249 2109 F CB 0.171 39.224 39.000 0.089 0.000 0.995 2109 F HN -0.266 8.174 8.300 0.232 0.000 0.480 2110 R N -2.567 117.849 120.500 -0.141 0.000 2.080 2110 R HA -0.447 nan 4.340 nan 0.000 0.236 2110 R C 2.813 179.012 176.300 -0.169 0.000 1.137 2110 R CA 3.863 59.844 56.100 -0.197 0.000 0.943 2110 R CB -0.483 29.688 30.300 -0.215 0.000 0.846 2110 R HN -0.023 8.172 8.270 -0.126 0.000 0.431 2111 R N -1.277 119.132 120.500 -0.152 0.000 2.092 2111 R HA -0.218 nan 4.340 nan 0.000 0.231 2111 R C 2.652 178.917 176.300 -0.059 0.000 1.119 2111 R CA 2.809 58.873 56.100 -0.061 0.000 0.970 2111 R CB -0.033 30.291 30.300 0.039 0.000 0.864 2111 R HN -0.739 7.419 8.270 -0.187 0.000 0.440 2112 I N -0.861 119.598 120.570 -0.186 0.000 3.528 2112 I HA -0.188 nan 4.170 nan 0.000 0.298 2112 I C 0.291 176.307 176.117 -0.169 0.000 1.281 2112 I CA 1.677 62.911 61.300 -0.110 0.000 1.269 2112 I CB -0.584 37.373 38.000 -0.071 0.000 1.013 2112 I HN 0.081 8.044 8.210 -0.279 0.080 0.512 2113 S N -2.273 113.315 115.700 -0.187 0.000 3.009 2113 S HA 0.101 nan 4.470 nan 0.000 0.254 2113 S C -1.471 173.068 174.600 -0.102 0.000 1.004 2113 S CA -0.104 57.974 58.200 -0.203 0.000 1.119 2113 S CB 1.090 64.166 63.200 -0.206 0.000 1.075 2113 S HN -0.468 7.644 8.310 -0.149 0.108 0.618 2114 K N 0.000 120.362 120.400 -0.063 0.000 2.780 2114 K HA 0.000 nan 4.320 nan 0.000 0.191 2114 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 2114 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 2114 K HN 0.000 8.220 8.250 -0.051 0.000 0.543