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 1nsg_1_B DATA FIRST_RESID 2019 DATA SEQUENCE VAILWHEMWH EGLEEASRLY FGERNVKGMF EVLEPLHAMM ERGPQTLKET DATA SEQUENCE SFNQAYGRDL MEAQEWCRKY MKSGNVKDLT QAWDLYYHVF RRIS 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 2019 V HA 0.000 nan 4.120 nan 0.000 0.244 2019 V C 0.000 176.105 176.094 0.018 0.000 1.182 2019 V CA 0.000 62.307 62.300 0.012 0.000 1.235 2019 V CB 0.000 31.829 31.823 0.009 0.000 1.184 2020 A N 3.215 126.045 122.820 0.016 0.000 2.271 2020 A HA 0.665 nan 4.320 nan 0.000 0.317 2020 A C -1.609 175.990 177.584 0.025 0.000 1.245 2020 A CA -0.267 51.781 52.037 0.019 0.000 0.857 2020 A CB 0.389 19.394 19.000 0.008 0.000 1.175 2020 A HN 0.063 8.220 8.150 0.013 0.000 0.512 2021 I N 1.560 122.155 120.570 0.042 0.000 2.656 2021 I HA 0.186 nan 4.170 nan 0.000 0.292 2021 I C -1.381 174.786 176.117 0.084 0.000 1.144 2021 I CA -0.440 60.893 61.300 0.055 0.000 1.038 2021 I CB 2.678 40.707 38.000 0.048 0.000 1.244 2021 I HN 0.182 8.422 8.210 0.051 0.000 0.420 2022 L N 7.055 128.327 121.223 0.081 0.000 2.455 2022 L HA 0.035 nan 4.340 nan 0.000 0.272 2022 L C 1.265 178.219 176.870 0.139 0.000 1.174 2022 L CA -0.151 54.752 54.840 0.105 0.000 0.869 2022 L CB 0.307 42.466 42.059 0.168 0.000 1.130 2022 L HN 0.338 8.609 8.230 0.069 0.000 0.474 2023 W N 3.627 124.758 121.300 -0.282 0.000 2.350 2023 W HA -0.343 nan 4.660 nan 0.000 0.289 2023 W C 1.758 177.870 176.519 -0.679 0.000 1.215 2023 W CA 3.319 60.330 57.345 -0.556 0.000 1.236 2023 W CB -1.102 27.830 29.460 -0.880 0.000 1.130 2023 W HN 0.749 8.933 8.180 0.008 0.000 0.541 2024 H N -2.838 116.157 119.070 -0.125 0.000 2.319 2024 H HA -0.335 nan 4.556 nan 0.000 0.299 2024 H C 2.515 177.954 175.328 0.184 0.000 1.092 2024 H CA 4.408 60.541 56.048 0.141 0.000 1.302 2024 H CB -0.440 29.452 29.762 0.217 0.000 1.373 2024 H HN 0.145 8.174 8.280 -0.387 0.019 0.497 2025 E N -0.729 119.606 120.200 0.225 0.000 2.076 2025 E HA -0.243 nan 4.350 nan 0.000 0.190 2025 E C 1.944 178.634 176.600 0.151 0.000 0.979 2025 E CA 1.787 58.285 56.400 0.163 0.000 0.807 2025 E CB 0.166 29.925 29.700 0.099 0.000 0.761 2025 E HN -0.451 7.896 8.360 0.198 0.132 0.454 2026 M N 0.789 120.430 119.600 0.069 0.000 2.080 2026 M HA -0.428 nan 4.480 nan 0.000 0.260 2026 M C 1.995 178.221 176.300 -0.123 0.000 1.068 2026 M CA 4.279 59.538 55.300 -0.068 0.000 1.109 2026 M CB 0.075 32.571 32.600 -0.173 0.000 1.342 2026 M HN 0.066 8.400 8.290 0.074 0.000 0.405 2027 W N -3.257 118.047 121.300 0.006 0.000 2.436 2027 W HA -0.332 nan 4.660 nan 0.000 0.284 2027 W C 2.055 178.683 176.519 0.182 0.000 1.225 2027 W CA 3.500 60.885 57.345 0.066 0.000 1.271 2027 W CB -0.155 29.398 29.460 0.154 0.000 1.114 2027 W HN -0.046 8.231 8.180 0.162 0.000 0.559 2028 H N 0.822 120.102 119.070 0.349 0.000 2.270 2028 H HA -0.434 nan 4.556 nan 0.000 0.299 2028 H C 1.997 177.541 175.328 0.360 0.000 1.077 2028 H CA 4.629 60.884 56.048 0.345 0.000 1.294 2028 H CB 0.506 30.372 29.762 0.173 0.000 1.371 2028 H HN -0.590 7.898 8.280 0.475 0.077 0.491 2029 E N -2.248 118.174 120.200 0.371 0.000 2.150 2029 E HA -0.296 nan 4.350 nan 0.000 0.193 2029 E C 2.490 179.155 176.600 0.108 0.000 0.985 2029 E CA 2.418 58.960 56.400 0.236 0.000 0.814 2029 E CB -0.554 29.246 29.700 0.166 0.000 0.752 2029 E HN -0.225 8.347 8.360 0.353 0.000 0.466 2030 G N 0.342 109.166 108.800 0.040 0.000 2.421 2030 G HA2 -0.290 nan 3.960 nan 0.000 0.216 2030 G HA3 -0.290 nan 3.960 nan 0.000 0.216 2030 G C 1.086 175.992 174.900 0.010 0.000 1.171 2030 G CA 1.903 46.963 45.100 -0.066 0.000 0.775 2030 G HN -0.058 8.256 8.290 0.039 0.000 0.543 2031 L N 0.620 121.912 121.223 0.116 0.000 2.093 2031 L HA -0.415 nan 4.340 nan 0.000 0.208 2031 L C 1.897 178.803 176.870 0.060 0.000 1.085 2031 L CA 2.843 57.773 54.840 0.151 0.000 0.755 2031 L CB -0.269 41.946 42.059 0.259 0.000 0.904 2031 L HN -0.075 8.271 8.230 0.193 0.000 0.435 2032 E N -0.382 119.808 120.200 -0.017 0.000 2.085 2032 E HA -0.446 nan 4.350 nan 0.000 0.194 2032 E C 2.327 178.914 176.600 -0.023 0.000 0.994 2032 E CA 3.572 59.922 56.400 -0.085 0.000 0.801 2032 E CB -0.243 29.473 29.700 0.026 0.000 0.743 2032 E HN -0.493 7.912 8.360 0.076 0.000 0.453 2033 E N -1.120 119.093 120.200 0.022 0.000 2.051 2033 E HA -0.289 nan 4.350 nan 0.000 0.192 2033 E C 2.374 178.995 176.600 0.035 0.000 0.991 2033 E CA 2.826 59.238 56.400 0.020 0.000 0.799 2033 E CB -0.192 29.518 29.700 0.017 0.000 0.748 2033 E HN -0.479 7.905 8.360 0.039 0.000 0.449 2034 A N -1.205 121.666 122.820 0.085 0.000 1.908 2034 A HA -0.275 nan 4.320 nan 0.000 0.218 2034 A C 2.327 180.008 177.584 0.162 0.000 1.181 2034 A CA 3.450 55.590 52.037 0.172 0.000 0.627 2034 A CB -0.767 18.393 19.000 0.268 0.000 0.818 2034 A HN 0.110 8.307 8.150 0.078 0.000 0.445 2035 S N -1.264 114.456 115.700 0.032 0.000 2.406 2035 S HA -0.272 nan 4.470 nan 0.000 0.228 2035 S C 2.134 176.692 174.600 -0.070 0.000 1.020 2035 S CA 3.447 61.498 58.200 -0.249 0.000 0.965 2035 S CB -0.184 62.736 63.200 -0.466 0.000 0.798 2035 S HN -0.185 8.187 8.310 0.103 0.000 0.488 2036 R N 2.994 123.456 120.500 -0.064 0.000 2.080 2036 R HA -0.287 nan 4.340 nan 0.000 0.236 2036 R C 2.174 178.446 176.300 -0.047 0.000 1.137 2036 R CA 3.400 59.469 56.100 -0.052 0.000 0.943 2036 R CB -0.161 30.116 30.300 -0.039 0.000 0.846 2036 R HN -0.407 7.825 8.270 -0.064 0.000 0.431 2037 L N -2.316 118.891 121.223 -0.026 0.000 2.017 2037 L HA -0.395 nan 4.340 nan 0.000 0.208 2037 L C 2.140 178.974 176.870 -0.061 0.000 1.073 2037 L CA 3.200 58.022 54.840 -0.029 0.000 0.745 2037 L CB -0.133 41.926 42.059 0.001 0.000 0.894 2037 L HN -0.294 7.931 8.230 -0.008 0.000 0.432 2038 Y N 0.053 120.216 120.300 -0.229 0.000 2.092 2038 Y HA -0.424 nan 4.550 nan 0.000 0.282 2038 Y C 2.020 177.642 175.900 -0.463 0.000 1.126 2038 Y CA 3.976 61.832 58.100 -0.406 0.000 1.111 2038 Y CB 0.108 38.208 38.460 -0.601 0.000 0.987 2038 Y HN -0.130 8.167 8.280 0.028 0.000 0.489 2039 F N -2.584 117.074 119.950 -0.486 0.000 2.163 2039 F HA -0.204 nan 4.527 nan 0.000 0.297 2039 F C 2.052 177.636 175.800 -0.360 0.000 1.094 2039 F CA 3.171 60.853 58.000 -0.530 0.000 1.290 2039 F CB -0.088 38.638 39.000 -0.456 0.000 1.017 2039 F HN -0.118 8.026 8.300 -0.260 0.000 0.483 2040 G N -2.608 106.141 108.800 -0.084 0.000 2.408 2040 G HA2 -0.105 nan 3.960 nan 0.000 0.215 2040 G HA3 -0.105 nan 3.960 nan 0.000 0.215 2040 G C 0.121 174.957 174.900 -0.107 0.000 1.156 2040 G CA 1.277 46.323 45.100 -0.090 0.000 0.793 2040 G HN -0.106 8.050 8.290 -0.064 0.096 0.535 2041 E N -2.464 117.664 120.200 -0.121 0.000 2.562 2041 E HA 0.096 nan 4.350 nan 0.000 0.214 2041 E C -0.316 176.210 176.600 -0.123 0.000 0.979 2041 E CA -0.972 55.368 56.400 -0.100 0.000 1.002 2041 E CB 0.777 30.437 29.700 -0.066 0.000 1.048 2041 E HN -0.635 7.649 8.360 -0.127 0.000 0.488 2042 R N -3.442 116.936 120.500 -0.204 0.000 3.875 2042 R HA -0.299 nan 4.340 nan 0.000 0.321 2042 R C -1.172 175.054 176.300 -0.125 0.000 1.196 2042 R CA 0.479 56.442 56.100 -0.228 0.000 0.868 2042 R CB -2.176 28.026 30.300 -0.163 0.000 1.333 2042 R HN -0.374 7.741 8.270 -0.258 0.000 0.522 2043 N N 0.034 118.681 118.700 -0.089 0.000 2.645 2043 N HA 0.175 nan 4.740 nan 0.000 0.233 2043 N C 0.329 175.831 175.510 -0.012 0.000 1.058 2043 N CA -0.547 52.483 53.050 -0.033 0.000 0.942 2043 N CB 0.283 38.755 38.487 -0.025 0.000 1.210 2043 N HN 0.006 8.181 8.380 -0.116 0.135 0.512 2044 V N 4.817 124.725 119.914 -0.009 0.000 2.591 2044 V HA -0.275 nan 4.120 nan 0.000 0.249 2044 V C 1.301 177.247 176.094 -0.247 0.000 1.053 2044 V CA 3.345 65.563 62.300 -0.136 0.000 1.068 2044 V CB -0.269 31.497 31.823 -0.094 0.000 0.689 2044 V HN -0.175 8.019 8.190 0.006 0.000 0.462 2045 K N 0.420 120.806 120.400 -0.023 0.000 2.026 2045 K HA -0.332 nan 4.320 nan 0.000 0.208 2045 K C 2.195 178.846 176.600 0.086 0.000 1.048 2045 K CA 3.391 59.739 56.287 0.103 0.000 0.929 2045 K CB -0.553 32.013 32.500 0.110 0.000 0.713 2045 K HN -0.005 8.252 8.250 0.012 0.000 0.439 2046 G N -2.579 106.241 108.800 0.034 0.000 2.432 2046 G HA2 -0.288 nan 3.960 nan 0.000 0.219 2046 G HA3 -0.288 nan 3.960 nan 0.000 0.219 2046 G C 0.992 175.911 174.900 0.032 0.000 1.135 2046 G CA 1.715 46.836 45.100 0.036 0.000 0.767 2046 G HN -0.207 8.408 8.290 0.021 -0.313 0.550 2047 M N 2.212 121.797 119.600 -0.024 0.000 2.080 2047 M HA -0.441 nan 4.480 nan 0.000 0.260 2047 M C 1.646 177.972 176.300 0.042 0.000 1.068 2047 M CA 3.683 58.968 55.300 -0.026 0.000 1.109 2047 M CB 0.028 32.547 32.600 -0.135 0.000 1.342 2047 M HN -0.560 7.697 8.290 -0.054 0.000 0.405 2048 F N -2.721 117.271 119.950 0.071 0.000 2.216 2048 F HA -0.351 nan 4.527 nan 0.000 0.300 2048 F C 2.340 178.167 175.800 0.045 0.000 1.085 2048 F CA 1.719 59.758 58.000 0.064 0.000 1.326 2048 F CB -1.296 37.746 39.000 0.071 0.000 1.027 2048 F HN -0.256 7.945 8.300 -0.165 0.000 0.497 2049 E N -0.919 119.411 120.200 0.217 0.000 2.058 2049 E HA -0.309 nan 4.350 nan 0.000 0.194 2049 E C 1.709 178.350 176.600 0.067 0.000 0.997 2049 E CA 3.543 60.014 56.400 0.118 0.000 0.801 2049 E CB 0.014 29.763 29.700 0.081 0.000 0.746 2049 E HN -0.443 7.962 8.360 0.210 0.080 0.450 2050 V N -5.890 114.054 119.914 0.050 0.000 2.591 2050 V HA 0.032 nan 4.120 nan 0.000 0.249 2050 V C 1.791 177.852 176.094 -0.056 0.000 1.053 2050 V CA 2.623 64.916 62.300 -0.011 0.000 1.068 2050 V CB -0.112 31.703 31.823 -0.014 0.000 0.689 2050 V HN -0.588 7.642 8.190 0.068 0.000 0.462 2051 L N -0.046 121.188 121.223 0.018 0.000 2.162 2051 L HA -0.125 nan 4.340 nan 0.000 0.205 2051 L C 1.766 178.697 176.870 0.101 0.000 1.086 2051 L CA 1.564 56.413 54.840 0.017 0.000 0.778 2051 L CB -0.992 41.162 42.059 0.159 0.000 0.928 2051 L HN -0.531 7.751 8.230 0.086 0.000 0.446 2052 E N 0.111 120.401 120.200 0.150 0.000 2.058 2052 E HA -0.279 nan 4.350 nan 0.000 0.194 2052 E C -0.933 175.703 176.600 0.061 0.000 0.997 2052 E CA 5.592 62.077 56.400 0.141 0.000 0.801 2052 E CB -1.601 28.150 29.700 0.085 0.000 0.746 2052 E HN -0.338 8.114 8.360 0.153 0.000 0.450 2053 P HA -0.227 nan 4.420 nan 0.000 0.216 2053 P C 1.423 178.623 177.300 -0.166 0.000 1.153 2053 P CA 2.901 65.955 63.100 -0.077 0.000 0.858 2053 P CB -0.575 31.068 31.700 -0.095 0.000 0.789 2054 L N -4.165 116.864 121.223 -0.325 0.000 2.109 2054 L HA -0.269 nan 4.340 nan 0.000 0.207 2054 L C 2.373 179.047 176.870 -0.327 0.000 1.086 2054 L CA 3.094 57.548 54.840 -0.643 0.000 0.760 2054 L CB -0.652 40.557 42.059 -1.417 0.000 0.910 2054 L HN -0.846 7.205 8.230 -0.298 0.000 0.437 2055 H N -1.297 117.781 119.070 0.013 0.000 2.428 2055 H HA -0.222 nan 4.556 nan 0.000 0.296 2055 H C 2.159 177.519 175.328 0.053 0.000 1.062 2055 H CA 3.599 59.744 56.048 0.162 0.000 1.350 2055 H CB 0.002 29.867 29.762 0.172 0.000 1.403 2055 H HN -0.267 7.979 8.280 -0.057 0.000 0.533 2056 A N -0.532 122.351 122.820 0.105 0.000 1.898 2056 A HA -0.278 nan 4.320 nan 0.000 0.216 2056 A C 1.790 179.387 177.584 0.022 0.000 1.181 2056 A CA 2.771 54.840 52.037 0.053 0.000 0.620 2056 A CB -0.729 18.286 19.000 0.025 0.000 0.819 2056 A HN 0.080 8.196 8.150 0.084 0.085 0.442 2057 M N -0.908 118.665 119.600 -0.045 0.000 2.080 2057 M HA -0.388 nan 4.480 nan 0.000 0.260 2057 M C 1.999 178.253 176.300 -0.076 0.000 1.068 2057 M CA 3.047 58.308 55.300 -0.065 0.000 1.109 2057 M CB 0.043 32.521 32.600 -0.204 0.000 1.342 2057 M HN -0.230 8.011 8.290 -0.082 0.000 0.405 2058 M N -3.702 115.798 119.600 -0.166 0.000 2.279 2058 M HA -0.264 nan 4.480 nan 0.000 0.264 2058 M C 1.608 177.957 176.300 0.081 0.000 1.062 2058 M CA 2.136 57.358 55.300 -0.130 0.000 1.099 2058 M CB -1.388 31.211 32.600 -0.002 0.000 1.394 2058 M HN -0.586 7.613 8.290 -0.151 0.000 0.426 2059 E N -0.254 119.998 120.200 0.087 0.000 2.152 2059 E HA -0.215 nan 4.350 nan 0.000 0.192 2059 E C 1.560 178.225 176.600 0.108 0.000 0.983 2059 E CA 1.910 58.367 56.400 0.096 0.000 0.818 2059 E CB 0.376 30.122 29.700 0.076 0.000 0.758 2059 E HN -0.410 7.837 8.360 0.068 0.153 0.467 2060 R N -3.440 117.135 120.500 0.124 0.000 2.189 2060 R HA -0.058 nan 4.340 nan 0.000 0.218 2060 R C 0.468 176.873 176.300 0.176 0.000 1.074 2060 R CA 0.142 56.321 56.100 0.132 0.000 0.991 2060 R CB 0.385 30.761 30.300 0.126 0.000 0.883 2060 R HN -0.656 7.683 8.270 0.114 0.000 0.457 2061 G N 0.095 109.056 108.800 0.268 0.000 2.663 2061 G HA2 -0.232 nan 3.960 nan 0.000 0.686 2061 G HA3 -0.232 nan 3.960 nan 0.000 0.686 2061 G C -2.567 172.544 174.900 0.351 0.000 1.246 2061 G CA -1.027 44.257 45.100 0.306 0.000 0.795 2061 G HN -0.754 7.616 8.290 0.293 0.096 0.627 2062 P HA -0.007 nan 4.420 nan 0.000 0.271 2062 P C -1.594 175.654 177.300 -0.087 0.000 1.216 2062 P CA -0.282 62.773 63.100 -0.076 0.000 0.771 2062 P CB 0.658 32.321 31.700 -0.061 0.000 0.864 2063 Q N 0.564 120.250 119.800 -0.190 0.000 2.185 2063 Q HA 0.136 nan 4.340 nan 0.000 0.234 2063 Q C -0.277 175.646 176.000 -0.129 0.000 0.819 2063 Q CA 0.161 55.899 55.803 -0.109 0.000 0.961 2063 Q CB 1.748 30.444 28.738 -0.069 0.000 1.140 2063 Q HN 0.590 8.995 8.270 -0.363 -0.352 0.492 2064 T N -4.353 110.080 114.554 -0.202 0.000 2.888 2064 T HA 0.338 nan 4.350 nan 0.000 0.288 2064 T C 0.189 174.811 174.700 -0.130 0.000 1.063 2064 T CA -2.005 60.003 62.100 -0.153 0.000 1.010 2064 T CB 2.697 71.462 68.868 -0.172 0.000 1.214 2064 T HN -0.628 7.532 8.240 -0.303 -0.102 0.533 2065 L N 1.253 122.430 121.223 -0.076 0.000 2.083 2065 L HA -0.150 nan 4.340 nan 0.000 0.209 2065 L C 1.736 178.595 176.870 -0.018 0.000 1.083 2065 L CA 2.210 57.026 54.840 -0.039 0.000 0.752 2065 L CB -0.504 41.544 42.059 -0.018 0.000 0.899 2065 L HN 0.422 8.613 8.230 -0.065 0.000 0.433 2066 K N -1.555 118.832 120.400 -0.022 0.000 2.217 2066 K HA -0.291 nan 4.320 nan 0.000 0.202 2066 K C 2.721 179.322 176.600 0.003 0.000 1.051 2066 K CA 3.302 59.636 56.287 0.078 0.000 0.952 2066 K CB -0.439 32.131 32.500 0.117 0.000 0.736 2066 K HN -0.185 8.037 8.250 -0.046 0.000 0.453 2067 E N -0.724 119.307 120.200 -0.282 0.000 2.158 2067 E HA -0.194 nan 4.350 nan 0.000 0.191 2067 E C 2.437 178.925 176.600 -0.186 0.000 0.982 2067 E CA 2.906 58.933 56.400 -0.621 0.000 0.823 2067 E CB -0.049 28.825 29.700 -1.377 0.000 0.766 2067 E HN -0.187 7.998 8.360 -0.293 0.000 0.468 2068 T N 2.739 117.237 114.554 -0.093 0.000 2.737 2068 T HA -0.187 nan 4.350 nan 0.000 0.265 2068 T C 1.954 176.705 174.700 0.084 0.000 1.038 2068 T CA 4.935 67.046 62.100 0.020 0.000 1.144 2068 T CB -0.551 68.314 68.868 -0.005 0.000 0.866 2068 T HN -0.073 8.006 8.240 -0.141 0.077 0.434 2069 S N 2.861 118.617 115.700 0.093 0.000 2.368 2069 S HA -0.323 nan 4.470 nan 0.000 0.224 2069 S C 1.652 176.335 174.600 0.138 0.000 1.029 2069 S CA 3.374 61.634 58.200 0.100 0.000 0.988 2069 S CB -0.054 63.214 63.200 0.113 0.000 0.838 2069 S HN -0.050 8.304 8.310 0.073 0.000 0.462 2070 F N 2.963 122.974 119.950 0.102 0.000 2.126 2070 F HA -0.410 nan 4.527 nan 0.000 0.299 2070 F C 1.049 176.925 175.800 0.128 0.000 1.096 2070 F CA 3.400 61.481 58.000 0.135 0.000 1.255 2070 F CB 0.251 39.301 39.000 0.083 0.000 0.997 2070 F HN -0.580 7.949 8.300 0.381 0.000 0.479 2071 N N -1.516 117.427 118.700 0.404 0.000 2.166 2071 N HA -0.398 nan 4.740 nan 0.000 0.186 2071 N C 2.425 177.968 175.510 0.055 0.000 1.019 2071 N CA 3.343 56.568 53.050 0.291 0.000 0.856 2071 N CB 0.101 38.811 38.487 0.372 0.000 0.993 2071 N HN -0.334 8.328 8.380 0.470 0.000 0.426 2072 Q N -1.204 118.602 119.800 0.009 0.000 2.167 2072 Q HA -0.233 nan 4.340 nan 0.000 0.202 2072 Q C 1.382 177.282 176.000 -0.167 0.000 0.970 2072 Q CA 2.490 58.260 55.803 -0.055 0.000 0.855 2072 Q CB -0.036 28.678 28.738 -0.040 0.000 0.911 2072 Q HN -0.180 8.124 8.270 0.057 0.000 0.438 2073 A N -2.165 120.453 122.820 -0.337 0.000 1.878 2073 A HA 0.026 nan 4.320 nan 0.000 0.213 2073 A C 1.135 178.320 177.584 -0.664 0.000 1.192 2073 A CA 2.349 54.010 52.037 -0.627 0.000 0.619 2073 A CB 0.849 19.208 19.000 -1.069 0.000 0.837 2073 A HN -0.338 7.623 8.150 -0.295 0.012 0.446 2074 Y N -6.267 113.820 120.300 -0.354 0.000 2.500 2074 Y HA 0.228 nan 4.550 nan 0.000 0.246 2074 Y C 1.622 177.329 175.900 -0.321 0.000 1.146 2074 Y CA -1.699 56.137 58.100 -0.440 0.000 1.230 2074 Y CB 0.582 38.545 38.460 -0.828 0.000 1.214 2074 Y HN 0.246 8.168 8.280 -0.597 0.000 0.526 2075 G N 1.052 109.796 108.800 -0.094 0.000 2.418 2075 G HA2 -0.382 nan 3.960 nan 0.000 0.217 2075 G HA3 -0.382 nan 3.960 nan 0.000 0.217 2075 G C 1.017 175.907 174.900 -0.016 0.000 1.158 2075 G CA 2.148 47.237 45.100 -0.020 0.000 0.771 2075 G HN 0.047 8.262 8.290 -0.126 0.000 0.545 2076 R N 0.859 121.348 120.500 -0.019 0.000 2.075 2076 R HA -0.283 nan 4.340 nan 0.000 0.232 2076 R C 1.144 177.442 176.300 -0.004 0.000 1.126 2076 R CA 3.521 59.618 56.100 -0.006 0.000 0.963 2076 R CB -0.339 29.960 30.300 -0.003 0.000 0.858 2076 R HN 0.140 8.391 8.270 -0.031 0.000 0.435 2077 D N -0.300 120.097 120.400 -0.006 0.000 2.117 2077 D HA -0.227 nan 4.640 nan 0.000 0.197 2077 D C 2.615 178.884 176.300 -0.053 0.000 0.987 2077 D CA 3.285 57.285 54.000 -0.000 0.000 0.829 2077 D CB -0.672 40.147 40.800 0.031 0.000 0.961 2077 D HN -0.107 8.257 8.370 -0.010 0.000 0.460 2078 L N -0.859 120.310 121.223 -0.090 0.000 2.093 2078 L HA -0.327 nan 4.340 nan 0.000 0.208 2078 L C 2.173 179.085 176.870 0.070 0.000 1.085 2078 L CA 3.033 57.826 54.840 -0.079 0.000 0.755 2078 L CB -0.136 41.756 42.059 -0.277 0.000 0.904 2078 L HN -0.269 7.898 8.230 -0.104 0.000 0.435 2079 M N -0.950 118.670 119.600 0.034 0.000 2.175 2079 M HA -0.446 nan 4.480 nan 0.000 0.264 2079 M C 2.184 178.460 176.300 -0.039 0.000 1.063 2079 M CA 4.064 59.376 55.300 0.020 0.000 1.119 2079 M CB -0.154 32.454 32.600 0.014 0.000 1.377 2079 M HN -0.438 7.856 8.290 0.006 0.000 0.415 2080 E N -0.159 120.025 120.200 -0.027 0.000 2.072 2080 E HA -0.350 nan 4.350 nan 0.000 0.191 2080 E C 1.909 178.525 176.600 0.026 0.000 0.985 2080 E CA 3.160 59.549 56.400 -0.019 0.000 0.801 2080 E CB 0.116 29.851 29.700 0.059 0.000 0.750 2080 E HN -0.125 8.227 8.360 -0.012 0.000 0.452 2081 A N -1.094 121.698 122.820 -0.045 0.000 1.908 2081 A HA -0.340 nan 4.320 nan 0.000 0.218 2081 A C 1.854 179.337 177.584 -0.169 0.000 1.181 2081 A CA 3.281 55.177 52.037 -0.234 0.000 0.627 2081 A CB -0.959 17.513 19.000 -0.880 0.000 0.818 2081 A HN -0.025 8.081 8.150 -0.073 0.000 0.445 2082 Q N -1.248 118.459 119.800 -0.154 0.000 2.135 2082 Q HA -0.378 nan 4.340 nan 0.000 0.204 2082 Q C 2.263 178.169 176.000 -0.156 0.000 0.981 2082 Q CA 3.358 59.006 55.803 -0.260 0.000 0.856 2082 Q CB -0.159 28.264 28.738 -0.526 0.000 0.902 2082 Q HN -0.181 8.028 8.270 -0.101 0.000 0.425 2083 E N -0.097 120.006 120.200 -0.163 0.000 2.077 2083 E HA -0.297 nan 4.350 nan 0.000 0.193 2083 E C 2.379 178.847 176.600 -0.221 0.000 0.989 2083 E CA 3.111 59.375 56.400 -0.227 0.000 0.800 2083 E CB -0.353 29.149 29.700 -0.330 0.000 0.746 2083 E HN -0.634 7.551 8.360 -0.154 0.083 0.452 2084 W N -0.842 120.410 121.300 -0.081 0.000 2.402 2084 W HA -0.230 nan 4.660 nan 0.000 0.286 2084 W C 2.570 179.105 176.519 0.026 0.000 1.221 2084 W CA 3.090 60.412 57.345 -0.038 0.000 1.257 2084 W CB -0.198 29.216 29.460 -0.077 0.000 1.120 2084 W HN -0.244 7.916 8.180 -0.034 0.000 0.551 2085 C N -0.514 118.919 119.300 0.221 0.000 2.429 2085 C HA -0.448 nan 4.460 nan 0.000 0.277 2085 C C 2.254 177.361 174.990 0.195 0.000 1.262 2085 C CA 4.453 63.629 59.018 0.264 0.000 1.733 2085 C CB -1.926 25.964 27.740 0.250 0.000 2.010 2085 C HN 0.334 8.658 8.230 0.157 0.000 0.483 2086 R N -0.466 120.056 120.500 0.037 0.000 2.081 2086 R HA -0.393 nan 4.340 nan 0.000 0.235 2086 R C 2.182 178.475 176.300 -0.013 0.000 1.131 2086 R CA 3.588 59.663 56.100 -0.042 0.000 0.960 2086 R CB -0.151 30.088 30.300 -0.102 0.000 0.856 2086 R HN 0.147 8.340 8.270 0.001 0.077 0.436 2087 K N -1.272 119.137 120.400 0.015 0.000 2.057 2087 K HA -0.363 nan 4.320 nan 0.000 0.206 2087 K C 2.143 178.809 176.600 0.111 0.000 1.050 2087 K CA 3.257 59.562 56.287 0.030 0.000 0.935 2087 K CB -0.142 32.367 32.500 0.015 0.000 0.715 2087 K HN -0.146 8.102 8.250 -0.003 0.000 0.439 2088 Y N 0.797 121.166 120.300 0.115 0.000 2.114 2088 Y HA -0.490 nan 4.550 nan 0.000 0.282 2088 Y C 1.856 177.820 175.900 0.108 0.000 1.165 2088 Y CA 3.099 61.280 58.100 0.136 0.000 1.148 2088 Y CB -0.245 38.327 38.460 0.188 0.000 0.972 2088 Y HN -0.366 8.129 8.280 0.358 0.000 0.504 2089 M N -1.701 117.844 119.600 -0.092 0.000 2.144 2089 M HA -0.437 nan 4.480 nan 0.000 0.260 2089 M C 1.083 177.263 176.300 -0.200 0.000 1.067 2089 M CA 3.549 58.733 55.300 -0.194 0.000 1.095 2089 M CB -0.101 32.422 32.600 -0.129 0.000 1.365 2089 M HN -0.279 8.089 8.290 0.130 0.000 0.406 2090 K N -2.403 117.918 120.400 -0.132 0.000 2.211 2090 K HA -0.048 nan 4.320 nan 0.000 0.201 2090 K C 1.270 177.812 176.600 -0.096 0.000 1.052 2090 K CA 1.553 57.779 56.287 -0.101 0.000 0.973 2090 K CB 0.057 32.515 32.500 -0.069 0.000 0.766 2090 K HN -0.421 7.682 8.250 -0.092 0.092 0.466 2091 S N -1.637 114.006 115.700 -0.096 0.000 2.441 2091 S HA 0.009 nan 4.470 nan 0.000 0.224 2091 S C 1.565 176.124 174.600 -0.067 0.000 1.043 2091 S CA 0.498 58.671 58.200 -0.045 0.000 0.948 2091 S CB 1.532 64.749 63.200 0.029 0.000 0.810 2091 S HN -0.279 7.878 8.310 -0.105 0.091 0.504 2092 G N 3.098 111.782 108.800 -0.193 0.000 2.179 2092 G HA2 -0.323 nan 3.960 nan 0.000 0.260 2092 G HA3 -0.323 nan 3.960 nan 0.000 0.260 2092 G C -1.136 173.823 174.900 0.099 0.000 0.977 2092 G CA 0.311 45.315 45.100 -0.159 0.000 0.641 2092 G HN 0.136 8.224 8.290 -0.337 0.000 0.533 2093 N N 0.968 119.767 118.700 0.164 0.000 2.402 2093 N HA 0.018 nan 4.740 nan 0.000 0.259 2093 N C 0.747 176.486 175.510 0.382 0.000 1.167 2093 N CA -0.742 52.450 53.050 0.236 0.000 0.949 2093 N CB 0.400 38.997 38.487 0.184 0.000 1.212 2093 N HN -0.512 7.842 8.380 0.094 0.083 0.493 2094 V N 7.314 127.418 119.914 0.317 0.000 2.546 2094 V HA -0.464 nan 4.120 nan 0.000 0.254 2094 V C 1.134 177.297 176.094 0.116 0.000 1.076 2094 V CA 3.264 65.679 62.300 0.193 0.000 1.087 2094 V CB -0.235 31.671 31.823 0.139 0.000 0.674 2094 V HN 0.143 8.505 8.190 0.286 0.000 0.470 2095 K N -0.740 119.738 120.400 0.130 0.000 2.152 2095 K HA -0.276 nan 4.320 nan 0.000 0.206 2095 K C 1.877 178.517 176.600 0.067 0.000 1.048 2095 K CA 2.763 59.099 56.287 0.081 0.000 0.933 2095 K CB -0.850 31.696 32.500 0.077 0.000 0.721 2095 K HN 0.305 8.618 8.250 0.145 0.023 0.447 2096 D N -1.050 119.458 120.400 0.179 0.000 2.183 2096 D HA -0.167 nan 4.640 nan 0.000 0.203 2096 D C 2.258 178.665 176.300 0.178 0.000 0.969 2096 D CA 3.060 57.225 54.000 0.274 0.000 0.842 2096 D CB -0.212 40.854 40.800 0.444 0.000 0.957 2096 D HN -0.000 8.389 8.370 0.238 0.124 0.484 2097 L N -1.198 120.058 121.223 0.054 0.000 2.109 2097 L HA -0.141 nan 4.340 nan 0.000 0.207 2097 L C 1.516 178.395 176.870 0.015 0.000 1.086 2097 L CA 2.757 57.536 54.840 -0.102 0.000 0.760 2097 L CB -0.217 41.541 42.059 -0.502 0.000 0.910 2097 L HN -0.721 7.454 8.230 0.066 0.095 0.437 2098 T N -1.401 113.183 114.554 0.049 0.000 2.788 2098 T HA -0.397 nan 4.350 nan 0.000 0.268 2098 T C 2.224 176.932 174.700 0.013 0.000 1.044 2098 T CA 4.124 66.303 62.100 0.133 0.000 1.139 2098 T CB -0.774 68.153 68.868 0.099 0.000 0.867 2098 T HN -0.292 7.962 8.240 0.023 0.000 0.454 2099 Q N 1.663 121.338 119.800 -0.208 0.000 2.170 2099 Q HA -0.286 nan 4.340 nan 0.000 0.203 2099 Q C 2.015 177.706 176.000 -0.515 0.000 0.976 2099 Q CA 2.601 58.069 55.803 -0.559 0.000 0.858 2099 Q CB -0.725 27.247 28.738 -1.276 0.000 0.907 2099 Q HN -0.324 7.839 8.270 -0.178 0.000 0.433 2100 A N -0.333 122.326 122.820 -0.268 0.000 1.902 2100 A HA -0.201 nan 4.320 nan 0.000 0.217 2100 A C 1.939 179.298 177.584 -0.374 0.000 1.181 2100 A CA 2.995 54.860 52.037 -0.288 0.000 0.623 2100 A CB -0.701 18.190 19.000 -0.181 0.000 0.818 2100 A HN -0.486 7.499 8.150 -0.154 0.072 0.443 2101 W N -2.376 118.954 121.300 0.050 0.000 2.519 2101 W HA -0.294 nan 4.660 nan 0.000 0.266 2101 W C 1.776 178.414 176.519 0.199 0.000 1.253 2101 W CA 2.937 60.440 57.345 0.263 0.000 1.274 2101 W CB 0.117 29.779 29.460 0.337 0.000 1.114 2101 W HN -0.029 8.149 8.180 0.126 0.078 0.596 2102 D N 0.234 120.781 120.400 0.245 0.000 2.117 2102 D HA -0.301 nan 4.640 nan 0.000 0.197 2102 D C 2.132 178.534 176.300 0.170 0.000 0.987 2102 D CA 3.911 58.019 54.000 0.180 0.000 0.829 2102 D CB -0.267 40.537 40.800 0.007 0.000 0.961 2102 D HN 0.110 8.571 8.370 0.152 0.000 0.460 2103 L N -1.459 119.778 121.223 0.023 0.000 2.131 2103 L HA -0.267 nan 4.340 nan 0.000 0.206 2103 L C 2.171 179.091 176.870 0.085 0.000 1.087 2103 L CA 2.753 57.599 54.840 0.011 0.000 0.767 2103 L CB -0.035 41.944 42.059 -0.134 0.000 0.917 2103 L HN -0.916 7.261 8.230 -0.087 0.000 0.441 2104 Y N -1.643 118.699 120.300 0.071 0.000 2.145 2104 Y HA -0.404 nan 4.550 nan 0.000 0.286 2104 Y C 2.241 178.324 175.900 0.305 0.000 1.145 2104 Y CA 2.905 61.041 58.100 0.060 0.000 1.148 2104 Y CB -0.896 37.401 38.460 -0.273 0.000 0.981 2104 Y HN -0.125 8.066 8.280 -0.149 0.000 0.507 2105 Y N -0.195 120.369 120.300 0.439 0.000 2.165 2105 Y HA -0.499 nan 4.550 nan 0.000 0.286 2105 Y C 1.769 177.860 175.900 0.318 0.000 1.155 2105 Y CA 2.325 60.634 58.100 0.349 0.000 1.164 2105 Y CB -0.442 38.178 38.460 0.267 0.000 0.978 2105 Y HN 0.209 8.815 8.280 0.728 0.111 0.513 2106 H N -0.489 118.652 119.070 0.119 0.000 2.290 2106 H HA -0.370 nan 4.556 nan 0.000 0.298 2106 H C 2.868 178.181 175.328 -0.026 0.000 1.087 2106 H CA 3.927 59.958 56.048 -0.028 0.000 1.291 2106 H CB 0.054 29.821 29.762 0.008 0.000 1.369 2106 H HN -0.392 8.133 8.280 0.409 0.000 0.492 2107 V N -2.538 117.315 119.914 -0.101 0.000 2.407 2107 V HA -0.367 nan 4.120 nan 0.000 0.248 2107 V C 1.250 177.194 176.094 -0.249 0.000 1.055 2107 V CA 3.521 65.623 62.300 -0.330 0.000 1.049 2107 V CB -1.358 30.266 31.823 -0.331 0.000 0.662 2107 V HN -0.372 7.867 8.190 0.081 0.000 0.455 2108 F N 2.522 122.406 119.950 -0.109 0.000 2.069 2108 F HA -0.411 nan 4.527 nan 0.000 0.298 2108 F C 1.371 177.137 175.800 -0.057 0.000 1.113 2108 F CA 3.809 61.793 58.000 -0.027 0.000 1.214 2108 F CB 0.431 39.504 39.000 0.120 0.000 0.978 2108 F HN -0.170 8.296 8.300 0.278 0.000 0.474 2109 R N -2.482 118.025 120.500 0.011 0.000 2.280 2109 R HA -0.169 nan 4.340 nan 0.000 0.207 2109 R C 1.362 177.580 176.300 -0.136 0.000 1.043 2109 R CA 2.447 58.490 56.100 -0.096 0.000 1.006 2109 R CB -0.647 29.559 30.300 -0.156 0.000 0.885 2109 R HN 0.029 8.351 8.270 0.086 0.000 0.467 2110 R N -1.905 118.487 120.500 -0.180 0.000 2.173 2110 R HA -0.069 nan 4.340 nan 0.000 0.208 2110 R C 1.438 177.686 176.300 -0.086 0.000 1.035 2110 R CA 1.855 57.886 56.100 -0.115 0.000 1.004 2110 R CB 0.385 30.631 30.300 -0.089 0.000 0.917 2110 R HN -0.682 7.325 8.270 -0.225 0.127 0.462 2111 I N -0.920 119.522 120.570 -0.214 0.000 2.676 2111 I HA -0.280 nan 4.170 nan 0.000 0.259 2111 I C 0.299 176.389 176.117 -0.046 0.000 1.194 2111 I CA 2.027 63.279 61.300 -0.081 0.000 1.473 2111 I CB 0.260 38.225 38.000 -0.058 0.000 1.096 2111 I HN -0.149 7.779 8.210 -0.316 0.093 0.443 2112 S N 0.000 115.613 115.700 -0.144 0.000 2.498 2112 S HA 0.000 nan 4.470 nan 0.000 0.327 2112 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 2112 S CB 0.000 63.092 63.200 -0.179 0.000 0.593 2112 S HN 0.000 8.132 8.310 -0.194 0.062 0.517