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_B DATA FIRST_RESID 2022 DATA SEQUENCE ILWHEMWHEG LEEASRLYFG ERNVKGMFEV LEPLHAMMER GPQTLKETSF DATA SEQUENCE NQAYGRDLME AQEWCRKYMK SGNVKDLTQA WDLYYHVFRR ISKQ 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 2022 I HA 0.000 nan 4.170 nan 0.000 0.288 2022 I C 0.000 176.158 176.117 0.069 0.000 1.063 2022 I CA 0.000 61.333 61.300 0.054 0.000 1.566 2022 I CB 0.000 38.029 38.000 0.048 0.000 1.214 2023 L N -2.213 119.084 121.223 0.124 0.000 1.797 2023 L HA -0.092 nan 4.340 nan 0.000 0.591 2023 L C -0.138 176.894 176.870 0.270 0.000 0.999 2023 L CA -0.062 54.869 54.840 0.151 0.000 1.261 2023 L CB -1.743 40.339 42.059 0.038 0.000 2.063 2023 L HN -0.070 8.253 8.230 0.155 0.000 1.047 2024 W N 3.307 124.617 121.300 0.016 0.000 2.308 2024 W HA -0.418 nan 4.660 nan 0.000 0.301 2024 W C 1.251 177.510 176.519 -0.433 0.000 1.220 2024 W CA 4.033 61.210 57.345 -0.279 0.000 1.240 2024 W CB -0.548 28.614 29.460 -0.497 0.000 1.142 2024 W HN 0.447 8.908 8.180 0.469 0.000 0.521 2025 H N -4.006 114.933 119.070 -0.219 0.000 2.363 2025 H HA -0.222 nan 4.556 nan 0.000 0.301 2025 H C 2.671 178.063 175.328 0.106 0.000 1.074 2025 H CA 3.064 59.108 56.048 -0.007 0.000 1.354 2025 H CB -0.545 29.344 29.762 0.211 0.000 1.397 2025 H HN 0.042 8.581 8.280 0.569 0.082 0.516 2026 E N -0.307 120.006 120.200 0.189 0.000 2.158 2026 E HA -0.134 nan 4.350 nan 0.000 0.191 2026 E C 1.935 178.617 176.600 0.137 0.000 0.982 2026 E CA 2.245 58.729 56.400 0.141 0.000 0.823 2026 E CB -0.411 29.330 29.700 0.067 0.000 0.766 2026 E HN -0.416 8.052 8.360 0.179 0.000 0.468 2027 M N 1.056 120.687 119.600 0.051 0.000 2.080 2027 M HA -0.441 nan 4.480 nan 0.000 0.260 2027 M C 2.200 178.431 176.300 -0.116 0.000 1.068 2027 M CA 4.661 59.906 55.300 -0.092 0.000 1.109 2027 M CB -0.011 32.431 32.600 -0.264 0.000 1.342 2027 M HN -0.384 7.942 8.290 0.059 0.000 0.405 2028 W N -2.542 118.711 121.300 -0.078 0.000 2.388 2028 W HA -0.402 nan 4.660 nan 0.000 0.294 2028 W C 2.162 178.749 176.519 0.113 0.000 1.212 2028 W CA 3.810 61.139 57.345 -0.026 0.000 1.271 2028 W CB -0.230 29.225 29.460 -0.008 0.000 1.126 2028 W HN 0.281 8.503 8.180 0.070 0.000 0.535 2029 H N -0.357 118.892 119.070 0.299 0.000 2.293 2029 H HA -0.429 nan 4.556 nan 0.000 0.300 2029 H C 2.385 177.881 175.328 0.279 0.000 1.082 2029 H CA 4.833 61.036 56.048 0.258 0.000 1.308 2029 H CB 0.267 30.097 29.762 0.114 0.000 1.375 2029 H HN -0.299 8.185 8.280 0.456 0.070 0.495 2030 E N -1.323 119.039 120.200 0.271 0.000 2.072 2030 E HA -0.366 nan 4.350 nan 0.000 0.191 2030 E C 2.681 179.351 176.600 0.117 0.000 0.985 2030 E CA 2.684 59.191 56.400 0.177 0.000 0.801 2030 E CB -0.125 29.645 29.700 0.117 0.000 0.750 2030 E HN -0.013 8.508 8.360 0.269 0.000 0.452 2031 G N -0.236 108.608 108.800 0.074 0.000 2.421 2031 G HA2 -0.253 nan 3.960 nan 0.000 0.216 2031 G HA3 -0.253 nan 3.960 nan 0.000 0.216 2031 G C 1.075 176.022 174.900 0.079 0.000 1.171 2031 G CA 1.946 47.050 45.100 0.006 0.000 0.775 2031 G HN 0.063 8.392 8.290 0.065 0.000 0.543 2032 L N 0.611 121.939 121.223 0.175 0.000 2.201 2032 L HA -0.386 nan 4.340 nan 0.000 0.212 2032 L C 1.946 178.943 176.870 0.210 0.000 1.105 2032 L CA 2.583 57.552 54.840 0.216 0.000 0.775 2032 L CB -0.310 41.950 42.059 0.335 0.000 0.913 2032 L HN 0.252 8.626 8.230 0.240 0.000 0.440 2033 E N 0.047 120.343 120.200 0.160 0.000 2.047 2033 E HA -0.324 nan 4.350 nan 0.000 0.191 2033 E C 2.435 179.096 176.600 0.102 0.000 0.987 2033 E CA 2.948 59.403 56.400 0.091 0.000 0.799 2033 E CB -0.707 29.079 29.700 0.142 0.000 0.752 2033 E HN -0.523 7.954 8.360 0.207 0.007 0.449 2034 E N 0.237 120.500 120.200 0.105 0.000 2.152 2034 E HA -0.206 nan 4.350 nan 0.000 0.192 2034 E C 2.056 178.726 176.600 0.117 0.000 0.983 2034 E CA 2.167 58.620 56.400 0.088 0.000 0.818 2034 E CB -0.529 29.207 29.700 0.061 0.000 0.758 2034 E HN -0.344 8.014 8.360 0.105 0.065 0.467 2035 A N -0.763 122.156 122.820 0.165 0.000 1.898 2035 A HA -0.249 nan 4.320 nan 0.000 0.216 2035 A C 2.173 179.958 177.584 0.335 0.000 1.181 2035 A CA 3.446 55.633 52.037 0.249 0.000 0.620 2035 A CB -0.928 18.223 19.000 0.251 0.000 0.819 2035 A HN 0.462 8.582 8.150 0.151 0.121 0.442 2036 S N -0.265 115.623 115.700 0.313 0.000 2.359 2036 S HA -0.379 nan 4.470 nan 0.000 0.224 2036 S C 2.109 176.812 174.600 0.172 0.000 1.035 2036 S CA 3.699 61.976 58.200 0.129 0.000 1.018 2036 S CB -0.581 62.628 63.200 0.015 0.000 0.876 2036 S HN 0.041 8.361 8.310 0.329 0.187 0.448 2037 R N 2.237 122.806 120.500 0.115 0.000 2.094 2037 R HA -0.343 nan 4.340 nan 0.000 0.239 2037 R C 2.440 178.778 176.300 0.063 0.000 1.137 2037 R CA 3.339 59.485 56.100 0.078 0.000 0.943 2037 R CB -0.165 30.169 30.300 0.056 0.000 0.850 2037 R HN -0.451 7.883 8.270 0.107 0.000 0.433 2038 L N -2.653 118.614 121.223 0.074 0.000 2.017 2038 L HA -0.401 nan 4.340 nan 0.000 0.208 2038 L C 2.364 179.258 176.870 0.040 0.000 1.073 2038 L CA 3.254 58.127 54.840 0.054 0.000 0.745 2038 L CB -0.164 41.939 42.059 0.073 0.000 0.894 2038 L HN -0.038 8.249 8.230 0.095 0.000 0.432 2039 Y N -0.036 120.175 120.300 -0.149 0.000 2.144 2039 Y HA -0.430 nan 4.550 nan 0.000 0.272 2039 Y C 1.594 177.258 175.900 -0.393 0.000 1.092 2039 Y CA 4.231 62.122 58.100 -0.348 0.000 1.080 2039 Y CB 0.200 38.305 38.460 -0.592 0.000 1.003 2039 Y HN 0.082 8.442 8.280 0.134 0.000 0.477 2040 F N -2.739 117.105 119.950 -0.177 0.000 2.069 2040 F HA -0.351 nan 4.527 nan 0.000 0.298 2040 F C 2.404 178.086 175.800 -0.197 0.000 1.113 2040 F CA 3.425 61.258 58.000 -0.279 0.000 1.214 2040 F CB -0.664 38.191 39.000 -0.242 0.000 0.978 2040 F HN 0.034 8.123 8.300 -0.351 0.000 0.474 2041 G N -1.897 106.936 108.800 0.055 0.000 2.404 2041 G HA2 -0.210 nan 3.960 nan 0.000 0.215 2041 G HA3 -0.210 nan 3.960 nan 0.000 0.215 2041 G C 0.581 175.462 174.900 -0.031 0.000 1.174 2041 G CA 1.288 46.392 45.100 0.007 0.000 0.780 2041 G HN -0.405 7.942 8.290 0.096 0.000 0.537 2042 E N -2.089 118.087 120.200 -0.041 0.000 2.474 2042 E HA 0.110 nan 4.350 nan 0.000 0.195 2042 E C 0.022 176.569 176.600 -0.087 0.000 1.039 2042 E CA -1.285 55.085 56.400 -0.049 0.000 0.881 2042 E CB 0.423 30.108 29.700 -0.025 0.000 0.970 2042 E HN -0.413 7.929 8.360 -0.031 0.000 0.486 2043 R N -2.423 117.981 120.500 -0.160 0.000 3.188 2043 R HA -0.371 nan 4.340 nan 0.000 0.247 2043 R C -1.508 174.703 176.300 -0.148 0.000 0.918 2043 R CA 0.634 56.594 56.100 -0.234 0.000 0.629 2043 R CB -2.366 27.822 30.300 -0.187 0.000 1.087 2043 R HN 0.223 8.336 8.270 -0.178 0.050 0.462 2044 N N -0.566 118.081 118.700 -0.089 0.000 2.746 2044 N HA 0.213 nan 4.740 nan 0.000 0.250 2044 N C -0.263 175.246 175.510 -0.002 0.000 1.146 2044 N CA -0.847 52.183 53.050 -0.033 0.000 0.828 2044 N CB 0.904 39.381 38.487 -0.017 0.000 1.158 2044 N HN -0.152 8.076 8.380 -0.095 0.095 0.519 2045 V N 3.503 123.386 119.914 -0.052 0.000 2.427 2045 V HA -0.346 nan 4.120 nan 0.000 0.248 2045 V C 1.149 177.018 176.094 -0.375 0.000 1.051 2045 V CA 3.994 66.144 62.300 -0.250 0.000 1.048 2045 V CB -0.284 31.328 31.823 -0.351 0.000 0.666 2045 V HN 0.132 8.289 8.190 -0.055 0.000 0.456 2046 K N 0.549 120.844 120.400 -0.176 0.000 2.057 2046 K HA -0.305 nan 4.320 nan 0.000 0.206 2046 K C 2.012 178.612 176.600 -0.001 0.000 1.050 2046 K CA 2.849 59.095 56.287 -0.068 0.000 0.935 2046 K CB -0.944 31.543 32.500 -0.023 0.000 0.715 2046 K HN -0.246 7.932 8.250 -0.121 0.000 0.439 2047 G N -1.549 107.252 108.800 0.001 0.000 2.404 2047 G HA2 -0.253 nan 3.960 nan 0.000 0.215 2047 G HA3 -0.253 nan 3.960 nan 0.000 0.215 2047 G C 0.995 175.934 174.900 0.066 0.000 1.174 2047 G CA 1.706 46.826 45.100 0.033 0.000 0.780 2047 G HN 0.060 8.595 8.290 -0.016 -0.255 0.537 2048 M N 2.274 121.920 119.600 0.077 0.000 2.067 2048 M HA -0.395 nan 4.480 nan 0.000 0.260 2048 M C 1.590 178.035 176.300 0.242 0.000 1.069 2048 M CA 3.810 59.200 55.300 0.150 0.000 1.117 2048 M CB 0.113 32.818 32.600 0.175 0.000 1.334 2048 M HN -0.025 8.288 8.290 0.040 0.000 0.407 2049 F N -2.486 117.483 119.950 0.032 0.000 2.161 2049 F HA -0.327 nan 4.527 nan 0.000 0.300 2049 F C 2.520 178.336 175.800 0.027 0.000 1.089 2049 F CA 1.442 59.462 58.000 0.032 0.000 1.282 2049 F CB -1.468 37.564 39.000 0.054 0.000 1.010 2049 F HN -0.001 8.410 8.300 0.185 0.000 0.485 2050 E N -1.138 119.193 120.200 0.218 0.000 2.152 2050 E HA -0.190 nan 4.350 nan 0.000 0.192 2050 E C 2.341 178.977 176.600 0.061 0.000 0.983 2050 E CA 2.600 59.069 56.400 0.116 0.000 0.818 2050 E CB -0.388 29.364 29.700 0.086 0.000 0.758 2050 E HN -0.536 7.945 8.360 0.210 0.005 0.467 2051 V N -0.541 119.407 119.914 0.057 0.000 2.453 2051 V HA -0.240 nan 4.120 nan 0.000 0.247 2051 V C 2.033 178.099 176.094 -0.046 0.000 1.048 2051 V CA 3.591 65.893 62.300 0.003 0.000 1.049 2051 V CB 0.051 31.884 31.823 0.017 0.000 0.672 2051 V HN -0.516 7.645 8.190 0.086 0.080 0.457 2052 L N -2.007 119.212 121.223 -0.006 0.000 2.240 2052 L HA -0.189 nan 4.340 nan 0.000 0.211 2052 L C 1.772 178.663 176.870 0.035 0.000 1.106 2052 L CA 2.240 57.052 54.840 -0.046 0.000 0.793 2052 L CB -0.596 41.458 42.059 -0.010 0.000 0.927 2052 L HN 0.015 8.280 8.230 0.059 0.000 0.446 2053 E N -0.096 120.153 120.200 0.082 0.000 2.085 2053 E HA -0.201 nan 4.350 nan 0.000 0.194 2053 E C -0.795 175.807 176.600 0.003 0.000 0.994 2053 E CA 4.824 61.281 56.400 0.096 0.000 0.801 2053 E CB -2.225 27.502 29.700 0.044 0.000 0.743 2053 E HN -0.272 8.133 8.360 0.076 0.000 0.453 2054 P HA -0.196 nan 4.420 nan 0.000 0.216 2054 P C 1.721 178.881 177.300 -0.233 0.000 1.150 2054 P CA 2.903 65.926 63.100 -0.127 0.000 0.843 2054 P CB -0.504 31.116 31.700 -0.133 0.000 0.787 2055 L N -4.673 116.294 121.223 -0.426 0.000 2.093 2055 L HA -0.315 nan 4.340 nan 0.000 0.208 2055 L C 2.229 178.772 176.870 -0.544 0.000 1.085 2055 L CA 3.275 57.600 54.840 -0.858 0.000 0.755 2055 L CB -0.425 40.665 42.059 -1.615 0.000 0.904 2055 L HN -0.531 7.452 8.230 -0.397 0.009 0.435 2056 H N -1.103 117.894 119.070 -0.122 0.000 2.395 2056 H HA -0.208 nan 4.556 nan 0.000 0.299 2056 H C 1.870 177.198 175.328 0.000 0.000 1.070 2056 H CA 3.613 59.722 56.048 0.103 0.000 1.356 2056 H CB 0.020 29.850 29.762 0.114 0.000 1.401 2056 H HN -0.580 7.521 8.280 -0.131 0.101 0.524 2057 A N -0.226 122.629 122.820 0.060 0.000 1.908 2057 A HA -0.341 nan 4.320 nan 0.000 0.218 2057 A C 1.905 179.488 177.584 -0.002 0.000 1.181 2057 A CA 3.054 55.105 52.037 0.023 0.000 0.627 2057 A CB -1.011 17.987 19.000 -0.003 0.000 0.818 2057 A HN 0.169 8.273 8.150 0.039 0.069 0.445 2058 M N -1.448 118.103 119.600 -0.081 0.000 2.073 2058 M HA -0.480 nan 4.480 nan 0.000 0.258 2058 M C 1.998 178.246 176.300 -0.087 0.000 1.070 2058 M CA 3.680 58.922 55.300 -0.097 0.000 1.103 2058 M CB 0.107 32.545 32.600 -0.270 0.000 1.321 2058 M HN -0.262 7.950 8.290 -0.131 0.000 0.405 2059 M N -3.296 116.190 119.600 -0.190 0.000 2.065 2059 M HA -0.344 nan 4.480 nan 0.000 0.259 2059 M C 2.972 179.330 176.300 0.098 0.000 1.069 2059 M CA 2.379 57.596 55.300 -0.138 0.000 1.110 2059 M CB -1.118 31.489 32.600 0.012 0.000 1.328 2059 M HN -0.656 7.524 8.290 -0.182 0.000 0.405 2060 E N -1.722 118.533 120.200 0.092 0.000 2.265 2060 E HA -0.289 nan 4.350 nan 0.000 0.196 2060 E C 2.034 178.694 176.600 0.101 0.000 0.996 2060 E CA 2.128 58.585 56.400 0.096 0.000 0.832 2060 E CB -0.491 29.252 29.700 0.072 0.000 0.756 2060 E HN -0.342 8.066 8.360 0.079 0.000 0.491 2061 R N -1.123 119.445 120.500 0.113 0.000 2.115 2061 R HA -0.103 nan 4.340 nan 0.000 0.230 2061 R C -0.031 176.357 176.300 0.146 0.000 1.111 2061 R CA 0.740 56.910 56.100 0.117 0.000 0.976 2061 R CB 0.840 31.210 30.300 0.117 0.000 0.870 2061 R HN -0.430 7.747 8.270 0.104 0.155 0.445 2062 G N -2.373 106.560 108.800 0.221 0.000 2.764 2062 G HA2 -0.092 nan 3.960 nan 0.000 0.678 2062 G HA3 -0.092 nan 3.960 nan 0.000 0.678 2062 G C -2.366 172.693 174.900 0.265 0.000 1.341 2062 G CA -1.048 44.181 45.100 0.216 0.000 0.836 2062 G HN -0.667 7.789 8.290 0.277 0.000 0.632 2063 P HA -0.006 nan 4.420 nan 0.000 0.220 2063 P C -0.627 176.557 177.300 -0.193 0.000 1.154 2063 P CA 0.780 63.886 63.100 0.010 0.000 0.830 2063 P CB 0.882 32.599 31.700 0.028 0.000 0.803 2064 Q N -0.173 119.576 119.800 -0.086 0.000 2.257 2064 Q HA -0.151 nan 4.340 nan 0.000 0.273 2064 Q C -0.277 175.650 176.000 -0.123 0.000 1.153 2064 Q CA 1.054 56.790 55.803 -0.112 0.000 0.922 2064 Q CB -0.044 28.665 28.738 -0.049 0.000 1.242 2064 Q HN -0.034 8.223 8.270 -0.021 0.000 0.409 2065 T N 0.558 115.008 114.554 -0.173 0.000 2.906 2065 T HA 0.320 nan 4.350 nan 0.000 0.295 2065 T C 0.284 174.917 174.700 -0.112 0.000 1.061 2065 T CA -2.077 59.945 62.100 -0.130 0.000 1.000 2065 T CB 2.319 71.098 68.868 -0.148 0.000 1.103 2065 T HN 0.114 8.214 8.240 -0.233 0.000 0.486 2066 L N 1.451 122.636 121.223 -0.063 0.000 2.081 2066 L HA -0.251 nan 4.340 nan 0.000 0.212 2066 L C 1.855 178.715 176.870 -0.018 0.000 1.080 2066 L CA 2.555 57.374 54.840 -0.035 0.000 0.754 2066 L CB -0.511 41.537 42.059 -0.019 0.000 0.893 2066 L HN 0.410 8.608 8.230 -0.054 0.000 0.433 2067 K N -2.408 117.982 120.400 -0.016 0.000 2.288 2067 K HA -0.262 nan 4.320 nan 0.000 0.201 2067 K C 2.823 179.475 176.600 0.086 0.000 1.048 2067 K CA 2.876 59.205 56.287 0.070 0.000 0.956 2067 K CB -0.475 32.059 32.500 0.057 0.000 0.746 2067 K HN 0.205 8.419 8.250 -0.041 0.012 0.461 2068 E N 0.028 120.113 120.200 -0.191 0.000 2.107 2068 E HA -0.252 nan 4.350 nan 0.000 0.191 2068 E C 2.156 178.609 176.600 -0.245 0.000 0.982 2068 E CA 3.253 59.311 56.400 -0.570 0.000 0.809 2068 E CB -0.026 28.979 29.700 -1.160 0.000 0.756 2068 E HN -0.207 7.872 8.360 -0.213 0.153 0.459 2069 T N 2.933 117.414 114.554 -0.121 0.000 2.652 2069 T HA -0.304 nan 4.350 nan 0.000 0.267 2069 T C 2.313 177.059 174.700 0.076 0.000 1.039 2069 T CA 5.075 67.178 62.100 0.006 0.000 1.153 2069 T CB -0.650 68.211 68.868 -0.012 0.000 0.863 2069 T HN -0.365 7.785 8.240 -0.150 0.000 0.428 2070 S N 1.951 117.701 115.700 0.083 0.000 2.399 2070 S HA -0.251 nan 4.470 nan 0.000 0.231 2070 S C 1.471 176.142 174.600 0.120 0.000 1.022 2070 S CA 3.897 62.149 58.200 0.087 0.000 0.983 2070 S CB -0.089 63.175 63.200 0.106 0.000 0.803 2070 S HN -0.334 8.015 8.310 0.066 0.000 0.480 2071 F N 1.663 121.661 119.950 0.081 0.000 2.234 2071 F HA -0.217 nan 4.527 nan 0.000 0.299 2071 F C 1.075 177.005 175.800 0.217 0.000 1.087 2071 F CA 2.507 60.590 58.000 0.139 0.000 1.340 2071 F CB 0.273 39.278 39.000 0.008 0.000 1.031 2071 F HN -0.873 7.636 8.300 0.348 0.000 0.500 2072 N N -0.804 118.157 118.700 0.436 0.000 2.171 2072 N HA -0.286 nan 4.740 nan 0.000 0.184 2072 N C 2.395 177.956 175.510 0.085 0.000 1.021 2072 N CA 3.131 56.393 53.050 0.354 0.000 0.854 2072 N CB -0.079 38.670 38.487 0.437 0.000 0.994 2072 N HN -0.008 8.579 8.380 0.470 0.074 0.426 2073 Q N -0.399 119.409 119.800 0.013 0.000 2.311 2073 Q HA -0.065 nan 4.340 nan 0.000 0.203 2073 Q C 1.564 177.451 176.000 -0.189 0.000 0.954 2073 Q CA 1.918 57.684 55.803 -0.062 0.000 0.885 2073 Q CB -0.136 28.578 28.738 -0.039 0.000 0.963 2073 Q HN 0.124 8.422 8.270 0.047 0.000 0.471 2074 A N -2.264 120.346 122.820 -0.350 0.000 1.984 2074 A HA -0.032 nan 4.320 nan 0.000 0.214 2074 A C 0.664 177.713 177.584 -0.893 0.000 1.173 2074 A CA 1.840 53.482 52.037 -0.659 0.000 0.673 2074 A CB 0.636 19.077 19.000 -0.932 0.000 0.830 2074 A HN -0.344 7.604 8.150 -0.299 0.022 0.453 2075 Y N -5.698 114.352 120.300 -0.417 0.000 2.423 2075 Y HA 0.270 nan 4.550 nan 0.000 0.257 2075 Y C 1.844 177.536 175.900 -0.348 0.000 1.087 2075 Y CA -0.056 57.746 58.100 -0.496 0.000 1.258 2075 Y CB 0.828 38.754 38.460 -0.891 0.000 1.237 2075 Y HN -0.089 7.880 8.280 -0.518 0.000 0.517 2076 G N 1.033 109.783 108.800 -0.082 0.000 2.529 2076 G HA2 -0.474 nan 3.960 nan 0.000 0.219 2076 G HA3 -0.474 nan 3.960 nan 0.000 0.219 2076 G C 0.905 175.780 174.900 -0.041 0.000 1.177 2076 G CA 2.321 47.414 45.100 -0.012 0.000 0.773 2076 G HN 0.147 8.282 8.290 -0.085 0.103 0.573 2077 R N 0.808 121.273 120.500 -0.057 0.000 2.103 2077 R HA -0.392 nan 4.340 nan 0.000 0.242 2077 R C 1.823 178.078 176.300 -0.074 0.000 1.142 2077 R CA 3.407 59.473 56.100 -0.058 0.000 0.960 2077 R CB -0.217 30.045 30.300 -0.063 0.000 0.858 2077 R HN 0.183 8.413 8.270 -0.067 0.000 0.439 2078 D N -0.399 119.938 120.400 -0.105 0.000 2.117 2078 D HA -0.188 nan 4.640 nan 0.000 0.198 2078 D C 2.470 178.678 176.300 -0.153 0.000 0.982 2078 D CA 3.770 57.698 54.000 -0.120 0.000 0.828 2078 D CB -0.206 40.504 40.800 -0.150 0.000 0.967 2078 D HN -0.603 7.695 8.370 -0.120 0.000 0.464 2079 L N -1.552 119.574 121.223 -0.161 0.000 2.313 2079 L HA -0.222 nan 4.340 nan 0.000 0.214 2079 L C 2.250 179.133 176.870 0.022 0.000 1.119 2079 L CA 2.599 57.364 54.840 -0.125 0.000 0.809 2079 L CB -0.157 41.728 42.059 -0.290 0.000 0.933 2079 L HN -0.387 7.745 8.230 -0.162 0.000 0.449 2080 M N -0.517 119.072 119.600 -0.018 0.000 2.160 2080 M HA -0.393 nan 4.480 nan 0.000 0.264 2080 M C 1.968 178.194 176.300 -0.122 0.000 1.073 2080 M CA 4.248 59.527 55.300 -0.034 0.000 1.142 2080 M CB -0.079 32.503 32.600 -0.030 0.000 1.358 2080 M HN -0.164 8.103 8.290 -0.038 0.000 0.422 2081 E N 0.308 120.442 120.200 -0.111 0.000 2.118 2081 E HA -0.384 nan 4.350 nan 0.000 0.195 2081 E C 1.887 178.425 176.600 -0.103 0.000 0.992 2081 E CA 3.334 59.669 56.400 -0.109 0.000 0.804 2081 E CB 0.009 29.699 29.700 -0.017 0.000 0.741 2081 E HN -0.310 7.998 8.360 -0.086 0.000 0.458 2082 A N -2.464 120.225 122.820 -0.219 0.000 2.019 2082 A HA -0.232 nan 4.320 nan 0.000 0.219 2082 A C 2.021 179.351 177.584 -0.424 0.000 1.164 2082 A CA 3.013 54.762 52.037 -0.480 0.000 0.644 2082 A CB -0.792 17.509 19.000 -1.164 0.000 0.805 2082 A HN 0.100 8.120 8.150 -0.217 0.000 0.449 2083 Q N -1.489 118.102 119.800 -0.349 0.000 2.096 2083 Q HA -0.239 nan 4.340 nan 0.000 0.197 2083 Q C 2.030 177.835 176.000 -0.325 0.000 0.964 2083 Q CA 3.036 58.578 55.803 -0.435 0.000 0.838 2083 Q CB -0.024 28.314 28.738 -0.668 0.000 0.906 2083 Q HN -0.438 7.519 8.270 -0.282 0.143 0.444 2084 E N 0.695 120.718 120.200 -0.295 0.000 2.106 2084 E HA -0.264 nan 4.350 nan 0.000 0.192 2084 E C 2.144 178.545 176.600 -0.332 0.000 0.984 2084 E CA 3.027 59.233 56.400 -0.322 0.000 0.806 2084 E CB -0.123 29.357 29.700 -0.368 0.000 0.750 2084 E HN -0.395 7.718 8.360 -0.277 0.080 0.458 2085 W N -1.170 120.038 121.300 -0.155 0.000 2.350 2085 W HA -0.279 nan 4.660 nan 0.000 0.289 2085 W C 2.599 179.096 176.519 -0.037 0.000 1.215 2085 W CA 3.204 60.496 57.345 -0.088 0.000 1.236 2085 W CB -0.165 29.229 29.460 -0.110 0.000 1.130 2085 W HN 0.210 8.246 8.180 -0.239 0.000 0.541 2086 C N -1.524 117.792 119.300 0.028 0.000 2.450 2086 C HA -0.266 nan 4.460 nan 0.000 0.279 2086 C C 2.430 177.380 174.990 -0.066 0.000 1.335 2086 C CA 3.470 62.446 59.018 -0.071 0.000 1.749 2086 C CB -1.686 25.680 27.740 -0.623 0.000 1.963 2086 C HN -0.398 7.706 8.230 -0.076 0.081 0.501 2087 R N -0.346 120.071 120.500 -0.139 0.000 2.100 2087 R HA -0.074 nan 4.340 nan 0.000 0.220 2087 R C 2.356 178.629 176.300 -0.045 0.000 1.091 2087 R CA 0.969 57.008 56.100 -0.103 0.000 0.986 2087 R CB -1.222 28.986 30.300 -0.153 0.000 0.888 2087 R HN 0.093 8.148 8.270 -0.193 0.100 0.444 2088 K N 0.569 120.933 120.400 -0.060 0.000 2.103 2088 K HA -0.351 nan 4.320 nan 0.000 0.207 2088 K C 2.159 178.803 176.600 0.074 0.000 1.048 2088 K CA 3.552 59.822 56.287 -0.028 0.000 0.930 2088 K CB -0.135 32.311 32.500 -0.089 0.000 0.716 2088 K HN 0.303 8.487 8.250 -0.111 0.000 0.444 2089 Y N 0.395 120.773 120.300 0.129 0.000 2.181 2089 Y HA -0.428 nan 4.550 nan 0.000 0.288 2089 Y C 1.552 177.555 175.900 0.171 0.000 1.146 2089 Y CA 3.289 61.504 58.100 0.193 0.000 1.164 2089 Y CB -0.187 38.448 38.460 0.292 0.000 0.982 2089 Y HN -0.106 8.183 8.280 0.310 0.176 0.515 2090 M N -2.103 117.426 119.600 -0.118 0.000 2.202 2090 M HA -0.430 nan 4.480 nan 0.000 0.262 2090 M C 1.797 177.997 176.300 -0.166 0.000 1.063 2090 M CA 3.393 58.610 55.300 -0.139 0.000 1.097 2090 M CB -0.177 32.469 32.600 0.078 0.000 1.382 2090 M HN -0.563 7.723 8.290 0.150 0.093 0.413 2091 K N -0.890 119.439 120.400 -0.119 0.000 2.076 2091 K HA -0.120 nan 4.320 nan 0.000 0.204 2091 K C 1.696 178.236 176.600 -0.101 0.000 1.051 2091 K CA 2.328 58.563 56.287 -0.088 0.000 0.949 2091 K CB 0.616 33.079 32.500 -0.062 0.000 0.726 2091 K HN -0.413 7.660 8.250 -0.089 0.123 0.443 2092 S N -3.790 111.837 115.700 -0.120 0.000 2.517 2092 S HA 0.065 nan 4.470 nan 0.000 0.214 2092 S C 1.551 176.081 174.600 -0.118 0.000 0.991 2092 S CA 0.494 58.647 58.200 -0.079 0.000 0.906 2092 S CB 1.814 65.013 63.200 -0.003 0.000 0.789 2092 S HN -0.317 7.915 8.310 -0.129 0.000 0.513 2093 G N 2.731 111.346 108.800 -0.308 0.000 2.196 2093 G HA2 -0.391 nan 3.960 nan 0.000 0.268 2093 G HA3 -0.391 nan 3.960 nan 0.000 0.268 2093 G C -1.127 173.797 174.900 0.040 0.000 0.975 2093 G CA 0.985 45.926 45.100 -0.265 0.000 0.648 2093 G HN 0.320 8.315 8.290 -0.492 0.000 0.538 2094 N N 0.584 119.354 118.700 0.116 0.000 2.411 2094 N HA 0.078 nan 4.740 nan 0.000 0.259 2094 N C 1.322 177.101 175.510 0.448 0.000 1.103 2094 N CA -1.269 51.926 53.050 0.241 0.000 0.954 2094 N CB 0.525 39.118 38.487 0.177 0.000 1.085 2094 N HN -0.801 7.521 8.380 0.023 0.072 0.485 2095 V N 6.923 127.053 119.914 0.360 0.000 2.277 2095 V HA -0.515 nan 4.120 nan 0.000 0.253 2095 V C 1.607 177.824 176.094 0.206 0.000 1.067 2095 V CA 3.976 66.428 62.300 0.254 0.000 1.047 2095 V CB -0.310 31.610 31.823 0.161 0.000 0.649 2095 V HN 0.658 9.015 8.190 0.279 0.000 0.447 2096 K N -3.390 117.115 120.400 0.175 0.000 2.574 2096 K HA -0.221 nan 4.320 nan 0.000 0.193 2096 K C 2.457 179.113 176.600 0.093 0.000 1.035 2096 K CA 1.163 57.516 56.287 0.110 0.000 0.982 2096 K CB -1.639 30.904 32.500 0.072 0.000 0.795 2096 K HN -0.599 7.950 8.250 0.173 -0.196 0.491 2097 D N 1.003 121.545 120.400 0.236 0.000 2.162 2097 D HA -0.130 nan 4.640 nan 0.000 0.203 2097 D C 1.707 178.151 176.300 0.240 0.000 0.967 2097 D CA 3.337 57.534 54.000 0.328 0.000 0.840 2097 D CB 0.249 41.379 40.800 0.551 0.000 0.972 2097 D HN 0.038 8.457 8.370 0.336 0.152 0.482 2098 L N -0.409 120.928 121.223 0.190 0.000 2.093 2098 L HA -0.198 nan 4.340 nan 0.000 0.208 2098 L C 1.695 178.621 176.870 0.093 0.000 1.085 2098 L CA 3.167 58.043 54.840 0.059 0.000 0.755 2098 L CB -0.358 41.579 42.059 -0.204 0.000 0.904 2098 L HN 0.076 8.362 8.230 0.236 0.086 0.435 2099 T N 1.521 116.141 114.554 0.109 0.000 2.833 2099 T HA -0.296 nan 4.350 nan 0.000 0.269 2099 T C 2.222 176.907 174.700 -0.026 0.000 1.054 2099 T CA 5.019 67.198 62.100 0.131 0.000 1.135 2099 T CB -0.626 68.308 68.868 0.109 0.000 0.869 2099 T HN -0.546 7.757 8.240 0.104 0.000 0.466 2100 Q N 0.884 120.554 119.800 -0.216 0.000 2.079 2100 Q HA -0.223 nan 4.340 nan 0.000 0.200 2100 Q C 2.001 177.768 176.000 -0.388 0.000 0.974 2100 Q CA 2.952 58.459 55.803 -0.493 0.000 0.840 2100 Q CB -0.704 27.320 28.738 -1.191 0.000 0.898 2100 Q HN -0.503 7.557 8.270 -0.198 0.091 0.430 2101 A N -0.208 122.483 122.820 -0.215 0.000 1.902 2101 A HA -0.222 nan 4.320 nan 0.000 0.217 2101 A C 1.854 179.258 177.584 -0.300 0.000 1.181 2101 A CA 3.121 54.998 52.037 -0.266 0.000 0.623 2101 A CB -0.710 18.174 19.000 -0.193 0.000 0.818 2101 A HN -0.219 7.798 8.150 -0.120 0.062 0.443 2102 W N -2.743 118.521 121.300 -0.059 0.000 2.595 2102 W HA -0.287 nan 4.660 nan 0.000 0.257 2102 W C 1.642 177.948 176.519 -0.355 0.000 1.267 2102 W CA 2.820 60.179 57.345 0.022 0.000 1.300 2102 W CB 0.176 29.723 29.460 0.145 0.000 1.120 2102 W HN 0.492 8.572 8.180 0.120 0.172 0.618 2103 D N 0.219 120.472 120.400 -0.246 0.000 2.144 2103 D HA -0.233 nan 4.640 nan 0.000 0.200 2103 D C 2.354 178.435 176.300 -0.365 0.000 0.978 2103 D CA 3.735 57.412 54.000 -0.538 0.000 0.833 2103 D CB -0.541 40.099 40.800 -0.267 0.000 0.961 2103 D HN -0.044 8.142 8.370 -0.128 0.107 0.470 2104 L N -0.061 121.026 121.223 -0.226 0.000 2.044 2104 L HA -0.350 nan 4.340 nan 0.000 0.205 2104 L C 1.965 178.805 176.870 -0.051 0.000 1.075 2104 L CA 3.310 58.078 54.840 -0.120 0.000 0.747 2104 L CB 0.001 41.929 42.059 -0.217 0.000 0.903 2104 L HN -0.754 7.317 8.230 -0.265 0.000 0.435 2105 Y N -1.903 118.314 120.300 -0.137 0.000 2.181 2105 Y HA -0.412 nan 4.550 nan 0.000 0.288 2105 Y C 2.424 178.425 175.900 0.169 0.000 1.146 2105 Y CA 3.105 61.148 58.100 -0.096 0.000 1.164 2105 Y CB -0.648 37.572 38.460 -0.400 0.000 0.982 2105 Y HN -0.053 8.085 8.280 -0.238 0.000 0.515 2106 Y N -4.926 115.661 120.300 0.479 0.000 2.544 2106 Y HA -0.105 nan 4.550 nan 0.000 0.286 2106 Y C 1.524 177.663 175.900 0.398 0.000 1.141 2106 Y CA -0.441 57.903 58.100 0.407 0.000 1.299 2106 Y CB -1.983 36.632 38.460 0.258 0.000 1.030 2106 Y HN -0.099 8.224 8.280 0.072 0.000 0.543 2107 H N 2.635 121.883 119.070 0.297 0.000 2.321 2107 H HA -0.411 nan 4.556 nan 0.000 0.300 2107 H C 2.089 177.543 175.328 0.209 0.000 1.087 2107 H CA 3.555 59.745 56.048 0.236 0.000 1.319 2107 H CB 0.670 30.489 29.762 0.095 0.000 1.379 2107 H HN -0.592 7.725 8.280 0.245 0.109 0.501 2108 V N -0.724 119.297 119.914 0.177 0.000 2.307 2108 V HA -0.410 nan 4.120 nan 0.000 0.245 2108 V C 1.462 177.589 176.094 0.055 0.000 1.045 2108 V CA 4.664 66.940 62.300 -0.041 0.000 1.024 2108 V CB -0.744 30.974 31.823 -0.175 0.000 0.651 2108 V HN -0.035 8.269 8.190 0.191 0.000 0.449 2109 F N 0.654 120.661 119.950 0.096 0.000 2.120 2109 F HA -0.536 nan 4.527 nan 0.000 0.300 2109 F C 1.318 177.222 175.800 0.173 0.000 1.095 2109 F CA 4.257 62.346 58.000 0.148 0.000 1.249 2109 F CB 0.198 39.326 39.000 0.213 0.000 0.995 2109 F HN -0.308 8.260 8.300 0.446 0.000 0.480 2110 R N -2.378 118.362 120.500 0.399 0.000 2.119 2110 R HA -0.267 nan 4.340 nan 0.000 0.222 2110 R C 2.912 179.298 176.300 0.143 0.000 1.088 2110 R CA 3.173 59.431 56.100 0.263 0.000 0.984 2110 R CB -0.194 30.315 30.300 0.348 0.000 0.884 2110 R HN 0.179 8.668 8.270 0.535 0.102 0.447 2111 R N -0.686 119.911 120.500 0.161 0.000 2.066 2111 R HA -0.225 nan 4.340 nan 0.000 0.232 2111 R C 2.429 178.769 176.300 0.066 0.000 1.131 2111 R CA 2.995 59.182 56.100 0.145 0.000 0.955 2111 R CB 0.372 30.816 30.300 0.239 0.000 0.851 2111 R HN -0.431 7.965 8.270 0.210 0.000 0.432 2112 I N -4.088 116.448 120.570 -0.056 0.000 3.425 2112 I HA 0.064 nan 4.170 nan 0.000 0.298 2112 I C -1.363 174.754 176.117 0.001 0.000 1.278 2112 I CA 0.090 61.384 61.300 -0.011 0.000 1.475 2112 I CB -2.414 35.572 38.000 -0.023 0.000 1.283 2112 I HN 0.100 8.246 8.210 -0.108 0.000 0.540 2113 S N 1.116 116.798 115.700 -0.029 0.000 2.617 2113 S HA 0.087 nan 4.470 nan 0.000 0.278 2113 S C -0.928 173.664 174.600 -0.014 0.000 1.082 2113 S CA 0.706 58.867 58.200 -0.065 0.000 1.228 2113 S CB 2.150 65.303 63.200 -0.079 0.000 1.130 2113 S HN 0.197 8.392 8.310 0.007 0.120 0.621 2114 K N 3.464 123.881 120.400 0.028 0.000 2.679 2114 K HA 0.157 nan 4.320 nan 0.000 0.188 2114 K C -1.839 174.803 176.600 0.070 0.000 1.055 2114 K CA -0.727 55.584 56.287 0.041 0.000 1.006 2114 K CB -0.243 32.286 32.500 0.048 0.000 1.317 2114 K HN -0.526 7.751 8.250 0.045 0.000 0.584 2115 Q N 0.000 119.842 119.800 0.070 0.000 2.315 2115 Q HA 0.000 nan 4.340 nan 0.000 0.214 2115 Q CA 0.000 55.879 55.803 0.127 0.000 1.022 2115 Q CB 0.000 28.835 28.738 0.161 0.000 1.108 2115 Q HN 0.000 8.294 8.270 0.040 0.000 0.481