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 2fap_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 3.952 126.781 122.820 0.016 0.000 2.271 2020 A HA 0.910 5.229 4.320 -0.001 0.000 0.317 2020 A C -0.886 176.713 177.584 0.025 0.000 1.245 2020 A CA -0.345 51.703 52.037 0.019 0.000 0.857 2020 A CB 0.809 19.814 19.000 0.008 0.000 1.175 2020 A HN 1.179 nan 8.150 nan 0.000 0.512 2021 I N 2.645 123.240 120.570 0.042 0.000 2.656 2021 I HA 0.376 4.545 4.170 -0.001 0.000 0.292 2021 I C -1.079 175.088 176.117 0.084 0.000 1.144 2021 I CA -0.996 60.337 61.300 0.055 0.000 1.038 2021 I CB 1.597 39.626 38.000 0.048 0.000 1.244 2021 I HN 0.621 nan 8.210 nan 0.000 0.420 2022 L N 6.986 128.257 121.223 0.081 0.000 2.455 2022 L HA -0.022 4.317 4.340 -0.001 0.000 0.272 2022 L C 0.302 177.255 176.870 0.139 0.000 1.174 2022 L CA 0.107 55.011 54.840 0.105 0.000 0.869 2022 L CB 0.495 42.654 42.059 0.168 0.000 1.130 2022 L HN 0.784 nan 8.230 nan 0.000 0.474 2023 W N 1.727 122.857 121.300 -0.282 0.000 2.350 2023 W HA -0.143 4.516 4.660 -0.001 0.000 0.289 2023 W C 2.399 178.511 176.519 -0.679 0.000 1.215 2023 W CA 0.862 57.873 57.345 -0.556 0.000 1.236 2023 W CB -0.900 28.032 29.460 -0.880 0.000 1.130 2023 W HN 0.700 nan 8.180 nan 0.000 0.541 2024 H N -1.154 117.841 119.070 -0.125 0.000 2.319 2024 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 2024 H C 1.989 177.428 175.328 0.184 0.000 1.092 2024 H CA 2.163 58.296 56.048 0.141 0.000 1.302 2024 H CB -0.406 29.486 29.762 0.217 0.000 1.373 2024 H HN 0.202 nan 8.280 nan 0.000 0.497 2025 E N 0.263 120.598 120.200 0.225 0.000 2.076 2025 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 2025 E C 2.238 178.929 176.600 0.151 0.000 0.979 2025 E CA 0.509 57.007 56.400 0.163 0.000 0.807 2025 E CB 0.023 29.782 29.700 0.099 0.000 0.761 2025 E HN 0.392 nan 8.360 nan 0.000 0.454 2026 M N -0.503 119.138 119.600 0.069 0.000 2.080 2026 M HA -0.199 4.280 4.480 -0.001 0.000 0.260 2026 M C 1.554 177.780 176.300 -0.123 0.000 1.068 2026 M CA 1.792 57.050 55.300 -0.068 0.000 1.109 2026 M CB -0.251 32.245 32.600 -0.173 0.000 1.342 2026 M HN 0.210 nan 8.290 nan 0.000 0.405 2027 W N -0.585 120.718 121.300 0.006 0.000 2.436 2027 W HA -0.134 4.524 4.660 -0.002 0.000 0.284 2027 W C 2.602 179.230 176.519 0.182 0.000 1.225 2027 W CA 1.253 58.637 57.345 0.066 0.000 1.271 2027 W CB -0.457 29.096 29.460 0.154 0.000 1.114 2027 W HN 0.437 nan 8.180 nan 0.000 0.559 2028 H N 1.402 120.682 119.070 0.349 0.000 2.270 2028 H HA -0.181 4.374 4.556 -0.000 0.000 0.299 2028 H C 1.883 177.427 175.328 0.360 0.000 1.077 2028 H CA 2.401 58.655 56.048 0.345 0.000 1.294 2028 H CB -0.276 29.590 29.762 0.173 0.000 1.371 2028 H HN 0.328 nan 8.280 nan 0.000 0.491 2029 E N -0.403 120.019 120.200 0.371 0.000 2.150 2029 E HA -0.059 4.290 4.350 -0.001 0.000 0.193 2029 E C 2.481 179.146 176.600 0.108 0.000 0.985 2029 E CA 0.804 57.345 56.400 0.236 0.000 0.814 2029 E CB -0.492 29.307 29.700 0.166 0.000 0.752 2029 E HN 0.442 nan 8.360 nan 0.000 0.466 2030 G N 2.099 110.923 108.800 0.040 0.000 2.421 2030 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 2030 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 2030 G C 1.658 176.564 174.900 0.010 0.000 1.171 2030 G CA 0.901 45.961 45.100 -0.066 0.000 0.775 2030 G HN 0.162 nan 8.290 nan 0.000 0.543 2031 L N -0.080 121.212 121.223 0.116 0.000 2.093 2031 L HA -0.016 4.324 4.340 -0.001 0.000 0.208 2031 L C 2.764 179.670 176.870 0.060 0.000 1.085 2031 L CA 1.224 56.155 54.840 0.151 0.000 0.755 2031 L CB -0.340 41.874 42.059 0.259 0.000 0.904 2031 L HN 0.319 nan 8.230 nan 0.000 0.435 2032 E N -0.108 120.081 120.200 -0.017 0.000 2.085 2032 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 2032 E C 2.168 178.754 176.600 -0.023 0.000 0.994 2032 E CA 1.057 57.406 56.400 -0.085 0.000 0.801 2032 E CB 0.169 29.885 29.700 0.026 0.000 0.743 2032 E HN 0.312 nan 8.360 nan 0.000 0.453 2033 E N 0.006 120.220 120.200 0.022 0.000 2.051 2033 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 2033 E C 1.973 178.594 176.600 0.035 0.000 0.991 2033 E CA 1.070 57.482 56.400 0.020 0.000 0.799 2033 E CB -0.242 29.468 29.700 0.017 0.000 0.748 2033 E HN 0.310 nan 8.360 nan 0.000 0.449 2034 A N 1.115 123.986 122.820 0.085 0.000 1.908 2034 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 2034 A C 2.395 180.076 177.584 0.162 0.000 1.181 2034 A CA 2.488 54.628 52.037 0.172 0.000 0.627 2034 A CB -0.624 18.537 19.000 0.268 0.000 0.818 2034 A HN 0.374 nan 8.150 nan 0.000 0.445 2035 S N -0.585 115.135 115.700 0.032 0.000 2.406 2035 S HA -0.144 4.325 4.470 -0.001 0.000 0.228 2035 S C 2.072 176.630 174.600 -0.070 0.000 1.020 2035 S CA 1.016 59.067 58.200 -0.249 0.000 0.965 2035 S CB -0.460 62.460 63.200 -0.466 0.000 0.798 2035 S HN 0.604 nan 8.310 nan 0.000 0.488 2036 R N 0.972 121.433 120.500 -0.064 0.000 2.080 2036 R HA -0.002 4.337 4.340 -0.001 0.000 0.236 2036 R C 2.337 178.609 176.300 -0.047 0.000 1.137 2036 R CA 1.692 57.761 56.100 -0.052 0.000 0.943 2036 R CB -0.597 29.680 30.300 -0.039 0.000 0.846 2036 R HN 0.492 nan 8.270 nan 0.000 0.431 2037 L N -0.391 120.817 121.223 -0.026 0.000 2.017 2037 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 2037 L C 2.520 179.354 176.870 -0.061 0.000 1.073 2037 L CA 1.440 56.263 54.840 -0.029 0.000 0.745 2037 L CB -0.659 41.401 42.059 0.001 0.000 0.894 2037 L HN 0.258 nan 8.230 nan 0.000 0.432 2038 Y N -0.029 120.133 120.300 -0.229 0.000 2.092 2038 Y HA -0.233 4.316 4.550 -0.002 0.000 0.282 2038 Y C 2.289 177.911 175.900 -0.463 0.000 1.126 2038 Y CA 1.414 59.271 58.100 -0.406 0.000 1.111 2038 Y CB -0.554 37.545 38.460 -0.601 0.000 0.987 2038 Y HN -0.047 nan 8.280 nan 0.000 0.489 2039 F N -0.222 119.436 119.950 -0.486 0.000 2.163 2039 F HA 0.054 4.580 4.527 -0.001 0.000 0.297 2039 F C 2.636 178.221 175.800 -0.360 0.000 1.094 2039 F CA 1.514 59.196 58.000 -0.530 0.000 1.290 2039 F CB -1.075 37.651 39.000 -0.456 0.000 1.017 2039 F HN 0.129 nan 8.300 nan 0.000 0.483 2040 G N -0.847 107.903 108.800 -0.084 0.000 2.408 2040 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.215 2040 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.215 2040 G C 1.352 176.188 174.900 -0.107 0.000 1.156 2040 G CA 0.462 45.508 45.100 -0.090 0.000 0.793 2040 G HN 0.332 nan 8.290 nan 0.000 0.535 2041 E N -0.745 119.382 120.200 -0.121 0.000 2.562 2041 E HA 0.175 4.524 4.350 -0.001 0.000 0.214 2041 E C 0.624 177.151 176.600 -0.123 0.000 0.979 2041 E CA -0.467 55.873 56.400 -0.100 0.000 1.002 2041 E CB 0.811 30.471 29.700 -0.066 0.000 1.048 2041 E HN 0.045 nan 8.360 nan 0.000 0.488 2042 R N 1.187 121.565 120.500 -0.204 0.000 3.875 2042 R HA -0.137 4.203 4.340 -0.001 0.000 0.321 2042 R C -0.343 175.882 176.300 -0.125 0.000 1.196 2042 R CA 0.333 56.296 56.100 -0.228 0.000 0.868 2042 R CB -2.370 27.832 30.300 -0.163 0.000 1.333 2042 R HN 0.040 nan 8.270 nan 0.000 0.522 2043 N N 0.195 118.841 118.700 -0.089 0.000 2.645 2043 N HA 0.171 4.910 4.740 -0.001 0.000 0.233 2043 N C 0.871 176.374 175.510 -0.012 0.000 1.058 2043 N CA 0.002 53.032 53.050 -0.033 0.000 0.942 2043 N CB 0.813 39.285 38.487 -0.025 0.000 1.210 2043 N HN 0.002 nan 8.380 nan 0.000 0.512 2044 V N 3.202 123.111 119.914 -0.009 0.000 2.591 2044 V HA -0.098 4.021 4.120 -0.001 0.000 0.249 2044 V C 2.397 178.343 176.094 -0.247 0.000 1.053 2044 V CA 1.133 63.352 62.300 -0.136 0.000 1.068 2044 V CB -0.277 31.489 31.823 -0.094 0.000 0.689 2044 V HN 0.573 nan 8.190 nan 0.000 0.462 2045 K N 0.771 121.157 120.400 -0.023 0.000 2.026 2045 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 2045 K C 2.178 178.829 176.600 0.086 0.000 1.048 2045 K CA 1.718 58.066 56.287 0.103 0.000 0.929 2045 K CB -0.593 31.973 32.500 0.110 0.000 0.713 2045 K HN 0.486 nan 8.250 nan 0.000 0.439 2046 G N 1.358 110.178 108.800 0.034 0.000 2.432 2046 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.219 2046 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.219 2046 G C 1.430 176.349 174.900 0.032 0.000 1.135 2046 G CA 0.734 45.855 45.100 0.036 0.000 0.767 2046 G HN 0.305 nan 8.290 nan 0.000 0.550 2047 M N -0.461 119.125 119.600 -0.024 0.000 2.080 2047 M HA -0.047 4.432 4.480 -0.001 0.000 0.260 2047 M C 2.185 178.510 176.300 0.042 0.000 1.068 2047 M CA 1.501 56.785 55.300 -0.026 0.000 1.109 2047 M CB -0.219 32.300 32.600 -0.135 0.000 1.342 2047 M HN 0.205 nan 8.290 nan 0.000 0.405 2048 F N 0.964 120.956 119.950 0.071 0.000 2.216 2048 F HA -0.154 4.372 4.527 -0.002 0.000 0.300 2048 F C 2.267 178.094 175.800 0.045 0.000 1.085 2048 F CA 1.378 59.417 58.000 0.064 0.000 1.326 2048 F CB -1.040 38.002 39.000 0.071 0.000 1.027 2048 F HN 0.257 nan 8.300 nan 0.000 0.497 2049 E N 0.052 120.383 120.200 0.217 0.000 2.058 2049 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 2049 E C 2.360 179.000 176.600 0.067 0.000 0.997 2049 E CA 1.976 58.447 56.400 0.118 0.000 0.801 2049 E CB -0.220 29.528 29.700 0.081 0.000 0.746 2049 E HN 0.313 nan 8.360 nan 0.000 0.450 2050 V N -1.381 118.563 119.914 0.050 0.000 2.591 2050 V HA -0.091 4.028 4.120 -0.001 0.000 0.249 2050 V C 1.910 177.970 176.094 -0.056 0.000 1.053 2050 V CA 0.884 63.177 62.300 -0.011 0.000 1.068 2050 V CB -0.226 31.588 31.823 -0.014 0.000 0.689 2050 V HN 0.106 nan 8.190 nan 0.000 0.462 2051 L N 0.762 121.996 121.223 0.018 0.000 2.162 2051 L HA 0.118 4.457 4.340 -0.001 0.000 0.205 2051 L C 2.612 179.543 176.870 0.101 0.000 1.086 2051 L CA 2.123 56.973 54.840 0.017 0.000 0.778 2051 L CB -1.112 41.043 42.059 0.159 0.000 0.928 2051 L HN 0.571 nan 8.230 nan 0.000 0.446 2052 E N -0.122 120.168 120.200 0.150 0.000 2.058 2052 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 2052 E C -0.591 176.045 176.600 0.061 0.000 0.997 2052 E CA 1.593 58.077 56.400 0.141 0.000 0.801 2052 E CB -0.674 29.077 29.700 0.085 0.000 0.746 2052 E HN 0.265 nan 8.360 nan 0.000 0.450 2053 P HA -0.184 nan 4.420 nan 0.000 0.216 2053 P C 1.111 178.311 177.300 -0.166 0.000 1.153 2053 P CA 1.376 64.430 63.100 -0.077 0.000 0.858 2053 P CB -0.072 31.571 31.700 -0.095 0.000 0.789 2054 L N -2.123 118.905 121.223 -0.325 0.000 2.109 2054 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 2054 L C 2.590 179.264 176.870 -0.327 0.000 1.086 2054 L CA 1.262 55.716 54.840 -0.643 0.000 0.760 2054 L CB -1.217 39.991 42.059 -1.417 0.000 0.910 2054 L HN 0.146 nan 8.230 nan 0.000 0.437 2055 H N 0.202 119.280 119.070 0.013 0.000 2.428 2055 H HA 0.019 4.574 4.556 -0.001 0.000 0.296 2055 H C 2.303 177.663 175.328 0.053 0.000 1.062 2055 H CA 1.283 57.428 56.048 0.162 0.000 1.350 2055 H CB 0.161 30.026 29.762 0.172 0.000 1.403 2055 H HN 0.340 nan 8.280 nan 0.000 0.533 2056 A N 1.003 123.886 122.820 0.105 0.000 1.898 2056 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 2056 A C 2.524 180.121 177.584 0.022 0.000 1.181 2056 A CA 1.569 53.638 52.037 0.053 0.000 0.620 2056 A CB -0.523 18.493 19.000 0.025 0.000 0.819 2056 A HN 0.300 nan 8.150 nan 0.000 0.442 2057 M N -0.608 118.965 119.600 -0.045 0.000 2.080 2057 M HA -0.168 4.311 4.480 -0.001 0.000 0.260 2057 M C 1.891 178.145 176.300 -0.076 0.000 1.068 2057 M CA 1.871 57.131 55.300 -0.065 0.000 1.109 2057 M CB -0.413 32.065 32.600 -0.204 0.000 1.342 2057 M HN 0.330 nan 8.290 nan 0.000 0.405 2058 M N -0.564 118.936 119.600 -0.166 0.000 2.279 2058 M HA -0.184 4.295 4.480 -0.001 0.000 0.264 2058 M C 2.080 178.428 176.300 0.081 0.000 1.062 2058 M CA 1.621 56.844 55.300 -0.130 0.000 1.099 2058 M CB -1.662 30.937 32.600 -0.002 0.000 1.394 2058 M HN 0.507 nan 8.290 nan 0.000 0.426 2059 E N 1.239 121.491 120.200 0.087 0.000 2.152 2059 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 2059 E C 1.949 178.614 176.600 0.108 0.000 0.983 2059 E CA 1.080 57.537 56.400 0.096 0.000 0.818 2059 E CB 0.144 29.890 29.700 0.076 0.000 0.758 2059 E HN 0.615 nan 8.360 nan 0.000 0.467 2060 R N -0.268 120.306 120.500 0.124 0.000 2.189 2060 R HA 0.158 4.497 4.340 -0.001 0.000 0.218 2060 R C 0.938 177.344 176.300 0.176 0.000 1.074 2060 R CA 0.761 56.940 56.100 0.132 0.000 0.991 2060 R CB -0.288 30.088 30.300 0.126 0.000 0.883 2060 R HN 0.124 nan 8.270 nan 0.000 0.457 2061 G N 0.718 109.679 108.800 0.268 0.000 2.663 2061 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.686 2061 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.686 2061 G C -2.820 172.290 174.900 0.351 0.000 1.246 2061 G CA -0.659 44.625 45.100 0.306 0.000 0.795 2061 G HN 0.120 nan 8.290 nan 0.000 0.627 2062 P HA 0.244 nan 4.420 nan 0.000 0.271 2062 P C -0.024 177.223 177.300 -0.087 0.000 1.216 2062 P CA 0.179 63.233 63.100 -0.076 0.000 0.771 2062 P CB 1.204 32.868 31.700 -0.061 0.000 0.864 2063 Q N 0.117 119.803 119.800 -0.190 0.000 2.185 2063 Q HA 0.114 4.453 4.340 -0.001 0.000 0.234 2063 Q C 0.662 176.584 176.000 -0.129 0.000 0.819 2063 Q CA 0.220 55.958 55.803 -0.109 0.000 0.961 2063 Q CB 0.868 29.565 28.738 -0.069 0.000 1.140 2063 Q HN 0.628 nan 8.270 nan 0.000 0.492 2064 T N -3.423 111.010 114.554 -0.202 0.000 2.888 2064 T HA 0.325 4.674 4.350 -0.001 0.000 0.288 2064 T C 0.596 175.218 174.700 -0.130 0.000 1.063 2064 T CA -0.724 61.284 62.100 -0.153 0.000 1.010 2064 T CB 1.134 69.899 68.868 -0.172 0.000 1.214 2064 T HN -0.144 nan 8.240 nan 0.000 0.533 2065 L N 0.654 121.832 121.223 -0.076 0.000 2.083 2065 L HA 0.167 4.506 4.340 -0.001 0.000 0.209 2065 L C 2.593 179.452 176.870 -0.018 0.000 1.083 2065 L CA 1.732 56.549 54.840 -0.039 0.000 0.752 2065 L CB -1.011 41.037 42.059 -0.018 0.000 0.899 2065 L HN 0.752 nan 8.230 nan 0.000 0.433 2066 K N -0.761 119.626 120.400 -0.022 0.000 2.217 2066 K HA -0.095 4.224 4.320 -0.001 0.000 0.202 2066 K C 1.853 178.455 176.600 0.003 0.000 1.051 2066 K CA 0.878 57.212 56.287 0.078 0.000 0.952 2066 K CB 0.060 32.631 32.500 0.117 0.000 0.736 2066 K HN 0.419 nan 8.250 nan 0.000 0.453 2067 E N -0.116 119.915 120.200 -0.282 0.000 2.158 2067 E HA -0.079 4.270 4.350 -0.001 0.000 0.191 2067 E C 1.731 178.220 176.600 -0.186 0.000 0.982 2067 E CA 1.002 57.029 56.400 -0.621 0.000 0.823 2067 E CB 0.115 28.989 29.700 -1.377 0.000 0.766 2067 E HN 0.188 nan 8.360 nan 0.000 0.468 2068 T N 0.764 115.262 114.554 -0.093 0.000 2.737 2068 T HA -0.160 4.189 4.350 -0.001 0.000 0.265 2068 T C 2.249 176.999 174.700 0.084 0.000 1.038 2068 T CA 1.561 63.673 62.100 0.020 0.000 1.144 2068 T CB -0.225 68.641 68.868 -0.005 0.000 0.866 2068 T HN 0.249 nan 8.240 nan 0.000 0.434 2069 S N 1.413 117.169 115.700 0.093 0.000 2.368 2069 S HA -0.094 4.375 4.470 -0.001 0.000 0.224 2069 S C 1.876 176.559 174.600 0.138 0.000 1.029 2069 S CA 0.739 58.999 58.200 0.100 0.000 0.988 2069 S CB -1.020 62.248 63.200 0.113 0.000 0.838 2069 S HN 0.434 nan 8.310 nan 0.000 0.462 2070 F N 3.301 123.312 119.950 0.102 0.000 2.126 2070 F HA -0.128 4.398 4.527 -0.002 0.000 0.299 2070 F C 2.398 178.274 175.800 0.128 0.000 1.096 2070 F CA 1.907 59.989 58.000 0.135 0.000 1.255 2070 F CB -0.595 38.455 39.000 0.083 0.000 0.997 2070 F HN 0.317 nan 8.300 nan 0.000 0.479 2071 N N -0.176 118.767 118.700 0.404 0.000 2.166 2071 N HA -0.219 4.521 4.740 -0.001 0.000 0.186 2071 N C 1.759 177.301 175.510 0.055 0.000 1.019 2071 N CA 1.367 54.591 53.050 0.291 0.000 0.856 2071 N CB -0.100 38.610 38.487 0.372 0.000 0.993 2071 N HN 0.513 nan 8.380 nan 0.000 0.426 2072 Q N -0.019 119.786 119.800 0.009 0.000 2.167 2072 Q HA -0.043 4.296 4.340 -0.001 0.000 0.202 2072 Q C 1.977 177.877 176.000 -0.167 0.000 0.970 2072 Q CA 1.482 57.252 55.803 -0.055 0.000 0.855 2072 Q CB 0.008 28.722 28.738 -0.040 0.000 0.911 2072 Q HN 0.409 nan 8.270 nan 0.000 0.438 2073 A N -0.331 122.286 122.820 -0.337 0.000 1.878 2073 A HA -0.060 4.259 4.320 -0.001 0.000 0.213 2073 A C 0.982 178.167 177.584 -0.664 0.000 1.192 2073 A CA 0.857 52.518 52.037 -0.627 0.000 0.619 2073 A CB -0.089 18.270 19.000 -1.069 0.000 0.837 2073 A HN 0.364 nan 8.150 nan 0.000 0.446 2074 Y N -0.790 119.297 120.300 -0.354 0.000 2.500 2074 Y HA 0.293 4.842 4.550 -0.002 0.000 0.246 2074 Y C 2.294 178.002 175.900 -0.321 0.000 1.146 2074 Y CA -0.610 57.226 58.100 -0.440 0.000 1.230 2074 Y CB -0.655 37.308 38.460 -0.828 0.000 1.214 2074 Y HN 0.248 nan 8.280 nan 0.000 0.526 2075 G N 0.552 109.296 108.800 -0.094 0.000 2.418 2075 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 2075 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 2075 G C 1.842 176.732 174.900 -0.016 0.000 1.158 2075 G CA 0.865 45.953 45.100 -0.020 0.000 0.771 2075 G HN 0.294 nan 8.290 nan 0.000 0.545 2076 R N 0.189 120.678 120.500 -0.019 0.000 2.075 2076 R HA -0.079 4.260 4.340 -0.001 0.000 0.232 2076 R C 2.037 178.335 176.300 -0.004 0.000 1.126 2076 R CA 1.654 57.751 56.100 -0.006 0.000 0.963 2076 R CB -0.245 30.053 30.300 -0.003 0.000 0.858 2076 R HN 0.187 nan 8.270 nan 0.000 0.435 2077 D N 0.558 120.954 120.400 -0.006 0.000 2.117 2077 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 2077 D C 1.967 178.236 176.300 -0.053 0.000 0.987 2077 D CA 1.050 55.050 54.000 -0.000 0.000 0.829 2077 D CB -0.119 40.699 40.800 0.031 0.000 0.961 2077 D HN 0.257 nan 8.370 nan 0.000 0.460 2078 L N -0.171 120.998 121.223 -0.090 0.000 2.093 2078 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 2078 L C 2.555 179.467 176.870 0.070 0.000 1.085 2078 L CA 0.690 55.482 54.840 -0.079 0.000 0.755 2078 L CB -0.259 41.633 42.059 -0.277 0.000 0.904 2078 L HN 0.043 nan 8.230 nan 0.000 0.435 2079 M N -0.584 119.036 119.600 0.034 0.000 2.175 2079 M HA -0.218 4.261 4.480 -0.001 0.000 0.264 2079 M C 2.213 178.490 176.300 -0.039 0.000 1.063 2079 M CA 1.597 56.909 55.300 0.020 0.000 1.119 2079 M CB -0.068 32.540 32.600 0.014 0.000 1.377 2079 M HN 0.238 nan 8.290 nan 0.000 0.415 2080 E N -0.104 120.080 120.200 -0.027 0.000 2.072 2080 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 2080 E C 1.839 178.455 176.600 0.026 0.000 0.985 2080 E CA 1.176 57.564 56.400 -0.019 0.000 0.801 2080 E CB 0.036 29.771 29.700 0.059 0.000 0.750 2080 E HN 0.515 nan 8.360 nan 0.000 0.452 2081 A N 1.047 123.840 122.820 -0.045 0.000 1.908 2081 A HA -0.289 4.030 4.320 -0.001 0.000 0.218 2081 A C 2.115 179.597 177.584 -0.169 0.000 1.181 2081 A CA 1.840 53.737 52.037 -0.234 0.000 0.627 2081 A CB -0.695 17.777 19.000 -0.880 0.000 0.818 2081 A HN 0.393 nan 8.150 nan 0.000 0.445 2082 Q N -0.871 118.836 119.800 -0.154 0.000 2.135 2082 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 2082 Q C 1.962 177.868 176.000 -0.156 0.000 0.981 2082 Q CA 1.622 57.270 55.803 -0.260 0.000 0.856 2082 Q CB -0.131 28.291 28.738 -0.526 0.000 0.902 2082 Q HN 0.635 nan 8.270 nan 0.000 0.425 2083 E N -0.312 119.791 120.200 -0.163 0.000 2.077 2083 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 2083 E C 1.526 177.994 176.600 -0.221 0.000 0.989 2083 E CA 1.070 57.334 56.400 -0.227 0.000 0.800 2083 E CB -0.263 29.239 29.700 -0.330 0.000 0.746 2083 E HN 0.524 nan 8.360 nan 0.000 0.452 2084 W N 0.080 121.332 121.300 -0.081 0.000 2.402 2084 W HA -0.168 4.491 4.660 -0.002 0.000 0.286 2084 W C 2.647 179.182 176.519 0.026 0.000 1.221 2084 W CA 0.419 57.741 57.345 -0.038 0.000 1.257 2084 W CB -0.566 28.847 29.460 -0.077 0.000 1.120 2084 W HN 0.117 nan 8.180 nan 0.000 0.551 2085 C N -0.685 118.747 119.300 0.221 0.000 2.429 2085 C HA -0.160 4.299 4.460 -0.001 0.000 0.277 2085 C C 2.703 177.810 174.990 0.195 0.000 1.262 2085 C CA 0.885 60.061 59.018 0.264 0.000 1.733 2085 C CB -1.248 26.642 27.740 0.250 0.000 2.010 2085 C HN 0.327 nan 8.230 nan 0.000 0.483 2086 R N 0.902 121.424 120.500 0.037 0.000 2.081 2086 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 2086 R C 2.238 178.531 176.300 -0.013 0.000 1.131 2086 R CA 1.406 57.481 56.100 -0.042 0.000 0.960 2086 R CB -0.115 30.123 30.300 -0.102 0.000 0.856 2086 R HN 0.549 nan 8.270 nan 0.000 0.436 2087 K N -0.825 119.584 120.400 0.015 0.000 2.057 2087 K HA -0.208 4.111 4.320 -0.001 0.000 0.206 2087 K C 1.974 178.640 176.600 0.111 0.000 1.050 2087 K CA 1.517 57.822 56.287 0.030 0.000 0.935 2087 K CB -0.372 32.137 32.500 0.015 0.000 0.715 2087 K HN 0.185 nan 8.250 nan 0.000 0.439 2088 Y N 1.836 122.205 120.300 0.115 0.000 2.114 2088 Y HA -0.281 4.268 4.550 -0.001 0.000 0.282 2088 Y C 2.023 177.987 175.900 0.108 0.000 1.165 2088 Y CA 1.665 59.846 58.100 0.136 0.000 1.148 2088 Y CB -0.314 38.258 38.460 0.188 0.000 0.972 2088 Y HN -0.018 nan 8.280 nan 0.000 0.504 2089 M N 0.162 119.707 119.600 -0.092 0.000 2.144 2089 M HA -0.254 4.225 4.480 -0.001 0.000 0.260 2089 M C 1.981 178.161 176.300 -0.200 0.000 1.067 2089 M CA 2.610 57.793 55.300 -0.194 0.000 1.095 2089 M CB -0.287 32.236 32.600 -0.129 0.000 1.365 2089 M HN 0.310 nan 8.290 nan 0.000 0.406 2090 K N -0.486 119.835 120.400 -0.132 0.000 2.211 2090 K HA 0.047 4.366 4.320 -0.001 0.000 0.201 2090 K C 1.710 178.252 176.600 -0.096 0.000 1.052 2090 K CA 1.510 57.736 56.287 -0.101 0.000 0.973 2090 K CB -0.522 31.937 32.500 -0.069 0.000 0.766 2090 K HN 0.280 nan 8.250 nan 0.000 0.466 2091 S N -0.755 114.887 115.700 -0.096 0.000 2.441 2091 S HA 0.257 4.726 4.470 -0.001 0.000 0.224 2091 S C 1.842 176.401 174.600 -0.067 0.000 1.043 2091 S CA 0.202 58.375 58.200 -0.045 0.000 0.948 2091 S CB -0.393 62.824 63.200 0.029 0.000 0.810 2091 S HN 0.638 nan 8.310 nan 0.000 0.504 2092 G N 1.624 110.309 108.800 -0.193 0.000 2.179 2092 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.260 2092 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.260 2092 G C -0.035 174.924 174.900 0.099 0.000 0.977 2092 G CA 0.205 45.210 45.100 -0.159 0.000 0.641 2092 G HN 0.659 nan 8.290 nan 0.000 0.533 2093 N N 0.230 119.029 118.700 0.164 0.000 2.402 2093 N HA 0.378 5.117 4.740 -0.001 0.000 0.259 2093 N C 1.574 177.313 175.510 0.382 0.000 1.167 2093 N CA 0.161 53.353 53.050 0.236 0.000 0.949 2093 N CB 0.934 39.531 38.487 0.184 0.000 1.212 2093 N HN 0.093 nan 8.380 nan 0.000 0.493 2094 V N 3.624 123.728 119.914 0.317 0.000 2.546 2094 V HA -0.271 3.848 4.120 -0.001 0.000 0.254 2094 V C 2.234 178.398 176.094 0.116 0.000 1.076 2094 V CA 1.756 64.172 62.300 0.193 0.000 1.087 2094 V CB -0.399 31.507 31.823 0.139 0.000 0.674 2094 V HN 0.655 nan 8.190 nan 0.000 0.470 2095 K N 0.277 120.755 120.400 0.130 0.000 2.152 2095 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 2095 K C 1.660 178.300 176.600 0.067 0.000 1.048 2095 K CA 1.992 58.328 56.287 0.081 0.000 0.933 2095 K CB -0.406 32.140 32.500 0.077 0.000 0.721 2095 K HN 0.521 nan 8.250 nan 0.000 0.447 2096 D N -0.267 120.241 120.400 0.179 0.000 2.183 2096 D HA -0.110 4.530 4.640 -0.001 0.000 0.203 2096 D C 1.617 178.024 176.300 0.178 0.000 0.969 2096 D CA 0.591 54.755 54.000 0.274 0.000 0.842 2096 D CB -0.012 41.054 40.800 0.444 0.000 0.957 2096 D HN 0.116 nan 8.370 nan 0.000 0.484 2097 L N 0.923 122.178 121.223 0.054 0.000 2.109 2097 L HA -0.096 4.244 4.340 -0.001 0.000 0.207 2097 L C 2.484 179.363 176.870 0.015 0.000 1.086 2097 L CA 1.603 56.382 54.840 -0.102 0.000 0.760 2097 L CB -1.107 40.651 42.059 -0.502 0.000 0.910 2097 L HN 0.105 nan 8.230 nan 0.000 0.437 2098 T N -4.336 110.248 114.554 0.049 0.000 2.788 2098 T HA -0.225 4.125 4.350 -0.001 0.000 0.268 2098 T C 1.893 176.600 174.700 0.013 0.000 1.044 2098 T CA 0.999 63.179 62.100 0.133 0.000 1.139 2098 T CB -0.386 68.541 68.868 0.099 0.000 0.867 2098 T HN 0.218 nan 8.240 nan 0.000 0.454 2099 Q N 1.218 120.893 119.800 -0.208 0.000 2.170 2099 Q HA 0.111 4.450 4.340 -0.001 0.000 0.203 2099 Q C 2.628 178.319 176.000 -0.515 0.000 0.976 2099 Q CA 1.782 57.250 55.803 -0.559 0.000 0.858 2099 Q CB -0.897 27.076 28.738 -1.276 0.000 0.907 2099 Q HN 0.738 nan 8.270 nan 0.000 0.433 2100 A N -1.096 121.563 122.820 -0.268 0.000 1.902 2100 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 2100 A C 1.882 179.242 177.584 -0.374 0.000 1.181 2100 A CA 1.158 53.022 52.037 -0.288 0.000 0.623 2100 A CB -1.075 17.816 19.000 -0.181 0.000 0.818 2100 A HN 0.504 nan 8.150 nan 0.000 0.443 2101 W N -0.250 121.080 121.300 0.050 0.000 2.519 2101 W HA -0.016 4.643 4.660 -0.002 0.000 0.266 2101 W C 1.822 178.461 176.519 0.199 0.000 1.253 2101 W CA 0.843 58.346 57.345 0.263 0.000 1.274 2101 W CB 0.030 29.692 29.460 0.337 0.000 1.114 2101 W HN 0.495 nan 8.180 nan 0.000 0.596 2102 D N 0.178 120.725 120.400 0.245 0.000 2.117 2102 D HA -0.182 4.457 4.640 -0.001 0.000 0.197 2102 D C 1.969 178.371 176.300 0.170 0.000 0.987 2102 D CA 1.456 55.564 54.000 0.180 0.000 0.829 2102 D CB -0.217 40.587 40.800 0.007 0.000 0.961 2102 D HN 0.096 nan 8.370 nan 0.000 0.460 2103 L N -0.802 120.435 121.223 0.023 0.000 2.131 2103 L HA -0.108 4.231 4.340 -0.001 0.000 0.206 2103 L C 2.122 179.042 176.870 0.085 0.000 1.087 2103 L CA 0.520 55.366 54.840 0.011 0.000 0.767 2103 L CB -0.418 41.561 42.059 -0.134 0.000 0.917 2103 L HN 0.110 nan 8.230 nan 0.000 0.441 2104 Y N -1.250 119.093 120.300 0.071 0.000 2.145 2104 Y HA -0.291 4.258 4.550 -0.002 0.000 0.286 2104 Y C 2.577 178.660 175.900 0.305 0.000 1.145 2104 Y CA 1.056 59.192 58.100 0.060 0.000 1.148 2104 Y CB -0.945 37.352 38.460 -0.273 0.000 0.981 2104 Y HN 0.087 nan 8.280 nan 0.000 0.507 2105 Y N 0.191 120.755 120.300 0.439 0.000 2.165 2105 Y HA -0.294 4.255 4.550 -0.001 0.000 0.286 2105 Y C 2.762 178.853 175.900 0.318 0.000 1.155 2105 Y CA 1.964 60.273 58.100 0.349 0.000 1.164 2105 Y CB -1.002 37.618 38.460 0.267 0.000 0.978 2105 Y HN 0.262 nan 8.280 nan 0.000 0.513 2106 H N -0.022 119.119 119.070 0.119 0.000 2.290 2106 H HA -0.150 4.405 4.556 -0.001 0.000 0.298 2106 H C 2.401 177.713 175.328 -0.026 0.000 1.087 2106 H CA 2.943 58.974 56.048 -0.028 0.000 1.291 2106 H CB -0.819 28.948 29.762 0.008 0.000 1.369 2106 H HN 0.214 nan 8.280 nan 0.000 0.492 2107 V N -1.400 118.454 119.914 -0.101 0.000 2.407 2107 V HA -0.178 3.942 4.120 -0.001 0.000 0.248 2107 V C 2.410 178.355 176.094 -0.249 0.000 1.055 2107 V CA 1.986 64.088 62.300 -0.330 0.000 1.049 2107 V CB -1.441 30.183 31.823 -0.331 0.000 0.662 2107 V HN 0.347 nan 8.190 nan 0.000 0.455 2108 F N 3.344 123.229 119.950 -0.109 0.000 2.069 2108 F HA -0.175 4.351 4.527 -0.000 0.000 0.298 2108 F C 2.730 178.496 175.800 -0.057 0.000 1.113 2108 F CA 2.703 60.687 58.000 -0.027 0.000 1.214 2108 F CB -0.280 38.792 39.000 0.120 0.000 0.978 2108 F HN 0.230 nan 8.300 nan 0.000 0.474 2109 R N -0.081 120.426 120.500 0.011 0.000 2.280 2109 R HA -0.000 4.339 4.340 -0.001 0.000 0.207 2109 R C 1.972 178.191 176.300 -0.136 0.000 1.043 2109 R CA 0.998 57.041 56.100 -0.096 0.000 1.006 2109 R CB -0.537 29.669 30.300 -0.156 0.000 0.885 2109 R HN 0.280 nan 8.270 nan 0.000 0.467 2110 R N 0.511 120.903 120.500 -0.180 0.000 2.173 2110 R HA 0.222 4.562 4.340 -0.001 0.000 0.208 2110 R C 1.982 178.230 176.300 -0.086 0.000 1.035 2110 R CA 0.591 56.622 56.100 -0.115 0.000 1.004 2110 R CB 0.010 30.257 30.300 -0.089 0.000 0.917 2110 R HN 0.217 nan 8.270 nan 0.000 0.462 2111 I N 0.628 121.069 120.570 -0.214 0.000 2.676 2111 I HA -0.125 4.044 4.170 -0.001 0.000 0.259 2111 I C 0.525 176.614 176.117 -0.046 0.000 1.194 2111 I CA 0.647 61.899 61.300 -0.081 0.000 1.473 2111 I CB 0.046 38.011 38.000 -0.058 0.000 1.096 2111 I HN 0.012 nan 8.210 nan 0.000 0.443 2112 S N 0.000 115.613 115.700 -0.144 0.000 2.498 2112 S HA 0.000 4.469 4.470 -0.001 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 nan 8.310 nan 0.000 0.517