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 1orj_1_B DATA FIRST_RESID 2018 DATA SEQUENCE PLEQIILLYD KAIECLERAI EIYDQVNELE KRKEFVENID RVYDIISALK DATA SEQUENCE SFLDHEKGKE IAKNLDTIYT IILNTLVKVD KTKEELQKIL EILKDLREAW DATA SEQUENCE EEVKK 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 2018 P HA 0.000 nan 4.420 nan 0.000 0.216 2018 P C 0.000 177.251 177.300 -0.082 0.000 1.155 2018 P CA 0.000 63.135 63.100 0.058 0.000 0.800 2018 P CB 0.000 31.829 31.700 0.215 0.000 0.726 2019 L N 1.401 122.587 121.223 -0.062 0.000 2.046 2019 L HA -0.093 4.242 4.340 -0.009 0.000 0.208 2019 L C 2.014 178.825 176.870 -0.099 0.000 1.077 2019 L CA 2.137 56.923 54.840 -0.092 0.000 0.747 2019 L CB -0.803 41.266 42.059 0.016 0.000 0.896 2019 L HN 0.118 nan 8.230 nan 0.000 0.432 2020 E N -0.820 119.353 120.200 -0.046 0.000 2.058 2020 E HA -0.277 4.068 4.350 -0.009 0.000 0.194 2020 E C 2.166 178.736 176.600 -0.050 0.000 0.997 2020 E CA 1.468 57.850 56.400 -0.030 0.000 0.801 2020 E CB -0.313 29.384 29.700 -0.004 0.000 0.746 2020 E HN 0.512 nan 8.360 nan 0.000 0.450 2021 Q N 0.067 119.835 119.800 -0.053 0.000 2.079 2021 Q HA -0.124 4.211 4.340 -0.009 0.000 0.200 2021 Q C 2.135 178.032 176.000 -0.172 0.000 0.974 2021 Q CA 1.132 56.914 55.803 -0.036 0.000 0.840 2021 Q CB -0.056 28.743 28.738 0.101 0.000 0.898 2021 Q HN 0.319 nan 8.270 nan 0.000 0.430 2022 I N 0.085 120.414 120.570 -0.401 0.000 2.226 2022 I HA -0.283 3.882 4.170 -0.009 0.000 0.245 2022 I C 1.976 177.945 176.117 -0.248 0.000 1.100 2022 I CA 1.003 61.935 61.300 -0.613 0.000 1.374 2022 I CB -0.062 37.357 38.000 -0.968 0.000 1.057 2022 I HN 0.249 nan 8.210 nan 0.000 0.413 2023 I N -0.362 120.127 120.570 -0.135 0.000 2.500 2023 I HA -0.229 3.935 4.170 -0.009 0.000 0.252 2023 I C 2.301 178.439 176.117 0.036 0.000 1.142 2023 I CA 0.627 61.931 61.300 0.007 0.000 1.451 2023 I CB -0.119 37.883 38.000 0.004 0.000 1.093 2023 I HN 0.167 nan 8.210 nan 0.000 0.430 2024 L N 0.588 121.807 121.223 -0.007 0.000 2.043 2024 L HA -0.228 4.107 4.340 -0.009 0.000 0.212 2024 L C 2.289 179.157 176.870 -0.004 0.000 1.075 2024 L CA 1.972 56.813 54.840 0.001 0.000 0.752 2024 L CB -0.485 41.570 42.059 -0.007 0.000 0.891 2024 L HN 0.160 nan 8.230 nan 0.000 0.432 2025 L N -2.435 118.762 121.223 -0.043 0.000 2.046 2025 L HA -0.259 4.076 4.340 -0.009 0.000 0.208 2025 L C 2.419 179.229 176.870 -0.100 0.000 1.077 2025 L CA 1.293 56.077 54.840 -0.094 0.000 0.747 2025 L CB -0.704 41.258 42.059 -0.163 0.000 0.896 2025 L HN 0.234 nan 8.230 nan 0.000 0.432 2026 Y N 0.472 120.714 120.300 -0.096 0.000 2.181 2026 Y HA -0.288 4.258 4.550 -0.007 0.000 0.288 2026 Y C 2.472 178.361 175.900 -0.020 0.000 1.146 2026 Y CA 1.548 59.620 58.100 -0.047 0.000 1.164 2026 Y CB -0.364 38.080 38.460 -0.027 0.000 0.982 2026 Y HN 0.221 nan 8.280 nan 0.000 0.515 2027 D N -0.044 120.440 120.400 0.141 0.000 2.106 2027 D HA -0.181 4.454 4.640 -0.009 0.000 0.191 2027 D C 2.046 178.374 176.300 0.046 0.000 0.997 2027 D CA 1.448 55.494 54.000 0.078 0.000 0.834 2027 D CB -0.143 40.686 40.800 0.049 0.000 0.956 2027 D HN 0.174 nan 8.370 nan 0.000 0.448 2028 K N 0.591 121.002 120.400 0.018 0.000 2.097 2028 K HA 0.017 4.331 4.320 -0.009 0.000 0.205 2028 K C 2.048 178.644 176.600 -0.007 0.000 1.050 2028 K CA 0.884 57.170 56.287 -0.000 0.000 0.938 2028 K CB -0.498 31.993 32.500 -0.016 0.000 0.718 2028 K HN 0.099 nan 8.250 nan 0.000 0.442 2029 A N 1.138 123.946 122.820 -0.020 0.000 1.930 2029 A HA -0.100 4.215 4.320 -0.009 0.000 0.217 2029 A C 2.288 179.879 177.584 0.011 0.000 1.175 2029 A CA 1.100 53.119 52.037 -0.029 0.000 0.627 2029 A CB -0.490 18.462 19.000 -0.081 0.000 0.815 2029 A HN 0.172 nan 8.150 nan 0.000 0.443 2030 I N -0.437 120.160 120.570 0.045 0.000 2.202 2030 I HA -0.227 3.938 4.170 -0.009 0.000 0.242 2030 I C 2.473 178.612 176.117 0.038 0.000 1.091 2030 I CA 1.444 62.778 61.300 0.057 0.000 1.368 2030 I CB -0.281 37.768 38.000 0.081 0.000 1.058 2030 I HN 0.395 nan 8.210 nan 0.000 0.410 2031 E N -0.110 120.109 120.200 0.031 0.000 2.070 2031 E HA -0.271 4.074 4.350 -0.009 0.000 0.197 2031 E C 2.315 178.926 176.600 0.017 0.000 1.004 2031 E CA 1.902 58.317 56.400 0.024 0.000 0.805 2031 E CB -0.233 29.479 29.700 0.019 0.000 0.744 2031 E HN 0.556 nan 8.360 nan 0.000 0.451 2032 C N 0.328 119.632 119.300 0.006 0.000 2.450 2032 C HA -0.043 4.412 4.460 -0.009 0.000 0.279 2032 C C 2.543 177.528 174.990 -0.009 0.000 1.335 2032 C CA -0.080 58.934 59.018 -0.007 0.000 1.749 2032 C CB -0.715 27.010 27.740 -0.024 0.000 1.963 2032 C HN 0.396 nan 8.230 nan 0.000 0.501 2033 L N 1.547 122.770 121.223 0.000 0.000 2.056 2033 L HA -0.076 4.258 4.340 -0.009 0.000 0.207 2033 L C 2.377 179.269 176.870 0.036 0.000 1.078 2033 L CA 1.837 56.681 54.840 0.008 0.000 0.749 2033 L CB -0.943 41.128 42.059 0.019 0.000 0.901 2033 L HN 0.355 nan 8.230 nan 0.000 0.433 2034 E N -0.761 119.462 120.200 0.038 0.000 2.049 2034 E HA -0.322 4.023 4.350 -0.009 0.000 0.198 2034 E C 2.281 178.917 176.600 0.061 0.000 1.007 2034 E CA 1.536 57.965 56.400 0.048 0.000 0.809 2034 E CB -0.207 29.517 29.700 0.040 0.000 0.749 2034 E HN 0.276 nan 8.360 nan 0.000 0.450 2035 R N 1.029 121.560 120.500 0.052 0.000 2.083 2035 R HA -0.151 4.183 4.340 -0.009 0.000 0.237 2035 R C 2.027 178.393 176.300 0.110 0.000 1.137 2035 R CA 1.814 57.953 56.100 0.066 0.000 0.951 2035 R CB -0.708 29.619 30.300 0.045 0.000 0.851 2035 R HN 0.178 nan 8.270 nan 0.000 0.434 2036 A N 0.135 123.010 122.820 0.093 0.000 1.933 2036 A HA -0.099 4.216 4.320 -0.009 0.000 0.218 2036 A C 2.306 180.107 177.584 0.362 0.000 1.175 2036 A CA 1.689 53.839 52.037 0.187 0.000 0.628 2036 A CB -0.567 18.379 19.000 -0.089 0.000 0.814 2036 A HN 0.389 nan 8.150 nan 0.000 0.444 2037 I N -0.562 120.139 120.570 0.219 0.000 2.315 2037 I HA -0.237 3.928 4.170 -0.009 0.000 0.248 2037 I C 2.452 178.680 176.117 0.185 0.000 1.117 2037 I CA 1.643 63.062 61.300 0.198 0.000 1.404 2037 I CB -0.203 37.849 38.000 0.086 0.000 1.071 2037 I HN 0.546 nan 8.210 nan 0.000 0.419 2038 E N 1.496 121.783 120.200 0.145 0.000 2.160 2038 E HA -0.226 4.118 4.350 -0.009 0.000 0.195 2038 E C 1.892 178.574 176.600 0.135 0.000 0.991 2038 E CA 1.438 57.907 56.400 0.115 0.000 0.810 2038 E CB -0.013 29.738 29.700 0.086 0.000 0.742 2038 E HN 0.667 nan 8.360 nan 0.000 0.466 2039 I N -1.897 118.785 120.570 0.186 0.000 4.025 2039 I HA 0.099 4.264 4.170 -0.009 0.000 0.336 2039 I C 1.377 177.565 176.117 0.118 0.000 1.390 2039 I CA -0.332 61.053 61.300 0.142 0.000 1.099 2039 I CB -0.403 37.676 38.000 0.132 0.000 1.049 2039 I HN 0.009 nan 8.210 nan 0.000 0.394 2040 Y N 3.015 123.336 120.300 0.036 0.000 2.139 2040 Y HA -0.288 4.257 4.550 -0.009 0.000 0.282 2040 Y C 1.940 177.737 175.900 -0.173 0.000 1.179 2040 Y CA 2.161 60.162 58.100 -0.166 0.000 1.161 2040 Y CB -0.120 38.319 38.460 -0.036 0.000 0.970 2040 Y HN 0.250 nan 8.280 nan 0.000 0.511 2041 D N -0.344 120.126 120.400 0.117 0.000 2.363 2041 D HA -0.090 4.545 4.640 -0.009 0.000 0.220 2041 D C 0.786 177.058 176.300 -0.047 0.000 0.994 2041 D CA 0.956 54.984 54.000 0.047 0.000 0.890 2041 D CB -0.042 40.810 40.800 0.088 0.000 0.906 2041 D HN 0.654 nan 8.370 nan 0.000 0.530 2042 Q N 0.076 119.836 119.800 -0.066 0.000 2.175 2042 Q HA 0.101 4.436 4.340 -0.009 0.000 0.225 2042 Q C 1.569 177.504 176.000 -0.109 0.000 0.837 2042 Q CA -0.060 55.703 55.803 -0.067 0.000 1.032 2042 Q CB 0.871 29.596 28.738 -0.020 0.000 1.137 2042 Q HN 0.086 nan 8.270 nan 0.000 0.483 2043 V N -1.305 118.481 119.914 -0.214 0.000 3.444 2043 V HA -0.145 3.970 4.120 -0.009 0.000 0.271 2043 V C 1.620 177.618 176.094 -0.159 0.000 1.188 2043 V CA 1.118 63.285 62.300 -0.222 0.000 1.168 2043 V CB -0.813 30.769 31.823 -0.401 0.000 0.810 2043 V HN 0.456 nan 8.190 nan 0.000 0.500 2044 N N 1.664 120.284 118.700 -0.132 0.000 2.381 2044 N HA -0.170 4.565 4.740 -0.009 0.000 0.182 2044 N C 0.465 175.939 175.510 -0.060 0.000 1.025 2044 N CA 0.892 53.889 53.050 -0.089 0.000 0.888 2044 N CB -0.358 38.085 38.487 -0.072 0.000 0.965 2044 N HN 0.767 nan 8.380 nan 0.000 0.438 2045 E N 1.255 121.422 120.200 -0.054 0.000 2.105 2045 E HA 0.127 4.471 4.350 -0.009 0.000 0.285 2045 E C 0.881 177.464 176.600 -0.028 0.000 1.055 2045 E CA -0.347 56.033 56.400 -0.033 0.000 0.843 2045 E CB 1.745 31.432 29.700 -0.022 0.000 1.067 2045 E HN 0.145 nan 8.360 nan 0.000 0.398 2046 L N 2.708 123.918 121.223 -0.021 0.000 1.991 2046 L HA -0.330 4.005 4.340 -0.009 0.000 0.221 2046 L C 2.516 179.386 176.870 -0.000 0.000 1.079 2046 L CA 1.969 56.801 54.840 -0.013 0.000 0.778 2046 L CB -0.253 41.801 42.059 -0.009 0.000 0.893 2046 L HN 0.721 nan 8.230 nan 0.000 0.437 2047 E N -0.518 119.684 120.200 0.003 0.000 2.171 2047 E HA -0.256 4.089 4.350 -0.009 0.000 0.197 2047 E C 2.071 178.686 176.600 0.024 0.000 0.997 2047 E CA 1.233 57.640 56.400 0.012 0.000 0.810 2047 E CB 0.219 29.925 29.700 0.010 0.000 0.738 2047 E HN 0.347 nan 8.360 nan 0.000 0.467 2048 K N 0.150 120.561 120.400 0.018 0.000 2.098 2048 K HA -0.062 4.253 4.320 -0.009 0.000 0.203 2048 K C 2.220 178.855 176.600 0.059 0.000 1.051 2048 K CA 0.542 56.850 56.287 0.035 0.000 0.957 2048 K CB -0.340 32.167 32.500 0.011 0.000 0.738 2048 K HN 0.096 nan 8.250 nan 0.000 0.447 2049 R N 1.860 122.369 120.500 0.015 0.000 2.096 2049 R HA -0.201 4.134 4.340 -0.009 0.000 0.240 2049 R C 2.323 178.688 176.300 0.107 0.000 1.139 2049 R CA 2.122 58.238 56.100 0.026 0.000 0.952 2049 R CB -0.088 30.198 30.300 -0.022 0.000 0.854 2049 R HN 0.082 nan 8.270 nan 0.000 0.436 2050 K N 0.463 120.902 120.400 0.066 0.000 2.026 2050 K HA -0.208 4.107 4.320 -0.009 0.000 0.208 2050 K C 1.969 178.612 176.600 0.071 0.000 1.048 2050 K CA 1.965 58.287 56.287 0.059 0.000 0.929 2050 K CB -0.128 32.391 32.500 0.031 0.000 0.713 2050 K HN 0.228 nan 8.250 nan 0.000 0.439 2051 E N -0.529 119.718 120.200 0.078 0.000 2.150 2051 E HA -0.194 4.151 4.350 -0.009 0.000 0.193 2051 E C 1.770 178.432 176.600 0.104 0.000 0.985 2051 E CA 0.862 57.305 56.400 0.073 0.000 0.814 2051 E CB -0.141 29.601 29.700 0.069 0.000 0.752 2051 E HN 0.422 nan 8.360 nan 0.000 0.466 2052 F N 0.603 120.557 119.950 0.006 0.000 2.084 2052 F HA -0.186 4.336 4.527 -0.008 0.000 0.296 2052 F C 2.011 177.822 175.800 0.019 0.000 1.111 2052 F CA 1.285 59.295 58.000 0.018 0.000 1.224 2052 F CB -0.377 38.625 39.000 0.004 0.000 0.991 2052 F HN -0.151 nan 8.300 nan 0.000 0.471 2053 V N 0.644 120.627 119.914 0.115 0.000 2.469 2053 V HA -0.302 3.813 4.120 -0.009 0.000 0.251 2053 V C 2.149 178.193 176.094 -0.084 0.000 1.064 2053 V CA 2.309 64.601 62.300 -0.013 0.000 1.066 2053 V CB -0.790 31.075 31.823 0.070 0.000 0.667 2053 V HN 0.383 nan 8.190 nan 0.000 0.461 2054 E N -0.048 120.124 120.200 -0.045 0.000 2.150 2054 E HA -0.152 4.193 4.350 -0.009 0.000 0.193 2054 E C 2.079 178.634 176.600 -0.075 0.000 0.985 2054 E CA 0.980 57.352 56.400 -0.047 0.000 0.814 2054 E CB -0.144 29.545 29.700 -0.018 0.000 0.752 2054 E HN 0.600 nan 8.360 nan 0.000 0.466 2055 N N 0.438 119.068 118.700 -0.117 0.000 2.250 2055 N HA -0.064 4.670 4.740 -0.009 0.000 0.181 2055 N C 1.738 177.155 175.510 -0.156 0.000 1.017 2055 N CA 0.658 53.636 53.050 -0.120 0.000 0.866 2055 N CB 0.176 38.596 38.487 -0.112 0.000 0.985 2055 N HN 0.128 nan 8.380 nan 0.000 0.429 2056 I N 2.021 122.431 120.570 -0.266 0.000 2.179 2056 I HA -0.216 3.949 4.170 -0.009 0.000 0.242 2056 I C 1.580 177.657 176.117 -0.067 0.000 1.088 2056 I CA 1.374 62.548 61.300 -0.210 0.000 1.357 2056 I CB -1.113 36.694 38.000 -0.322 0.000 1.051 2056 I HN 0.014 nan 8.210 nan 0.000 0.409 2057 D N 0.905 121.261 120.400 -0.074 0.000 2.123 2057 D HA -0.172 4.463 4.640 -0.009 0.000 0.196 2057 D C 2.351 178.661 176.300 0.016 0.000 0.992 2057 D CA 1.119 55.100 54.000 -0.033 0.000 0.833 2057 D CB -0.226 40.536 40.800 -0.063 0.000 0.954 2057 D HN 0.382 nan 8.370 nan 0.000 0.455 2058 R N 0.323 120.812 120.500 -0.017 0.000 2.096 2058 R HA -0.042 4.293 4.340 -0.009 0.000 0.235 2058 R C 2.382 178.677 176.300 -0.008 0.000 1.127 2058 R CA 0.639 56.731 56.100 -0.012 0.000 0.968 2058 R CB -0.448 29.836 30.300 -0.026 0.000 0.861 2058 R HN 0.123 nan 8.270 nan 0.000 0.440 2059 V N 0.441 120.348 119.914 -0.012 0.000 2.358 2059 V HA -0.265 3.850 4.120 -0.009 0.000 0.246 2059 V C 1.974 178.060 176.094 -0.014 0.000 1.047 2059 V CA 1.586 63.870 62.300 -0.027 0.000 1.035 2059 V CB -0.673 31.131 31.823 -0.030 0.000 0.658 2059 V HN 0.226 nan 8.190 nan 0.000 0.452 2060 Y N 1.676 121.928 120.300 -0.080 0.000 2.069 2060 Y HA -0.331 4.215 4.550 -0.007 0.000 0.278 2060 Y C 2.396 178.245 175.900 -0.085 0.000 1.175 2060 Y CA 2.368 60.426 58.100 -0.071 0.000 1.134 2060 Y CB -0.369 38.057 38.460 -0.056 0.000 0.965 2060 Y HN 0.331 nan 8.280 nan 0.000 0.498 2061 D N -0.237 120.252 120.400 0.147 0.000 2.178 2061 D HA -0.164 4.471 4.640 -0.009 0.000 0.201 2061 D C 2.240 178.504 176.300 -0.059 0.000 0.980 2061 D CA 1.634 55.668 54.000 0.057 0.000 0.842 2061 D CB -0.301 40.520 40.800 0.036 0.000 0.948 2061 D HN 0.458 nan 8.370 nan 0.000 0.472 2062 I N 0.393 120.909 120.570 -0.089 0.000 2.353 2062 I HA -0.173 3.992 4.170 -0.009 0.000 0.248 2062 I C 1.973 177.935 176.117 -0.259 0.000 1.119 2062 I CA 0.376 61.588 61.300 -0.146 0.000 1.417 2062 I CB 0.039 37.960 38.000 -0.132 0.000 1.078 2062 I HN -0.029 nan 8.210 nan 0.000 0.421 2063 I N 0.368 120.752 120.570 -0.308 0.000 2.252 2063 I HA -0.217 3.947 4.170 -0.009 0.000 0.245 2063 I C 2.675 178.508 176.117 -0.474 0.000 1.102 2063 I CA 1.367 62.383 61.300 -0.474 0.000 1.385 2063 I CB -1.287 36.481 38.000 -0.385 0.000 1.064 2063 I HN 0.138 nan 8.210 nan 0.000 0.414 2064 S N 1.162 116.657 115.700 -0.342 0.000 2.365 2064 S HA -0.188 4.277 4.470 -0.009 0.000 0.225 2064 S C 2.206 176.686 174.600 -0.200 0.000 1.039 2064 S CA 1.605 59.657 58.200 -0.247 0.000 1.033 2064 S CB -0.336 62.778 63.200 -0.144 0.000 0.887 2064 S HN 0.569 nan 8.310 nan 0.000 0.447 2065 A N 0.833 123.546 122.820 -0.177 0.000 2.015 2065 A HA 0.052 4.367 4.320 -0.009 0.000 0.219 2065 A C 2.077 179.606 177.584 -0.092 0.000 1.163 2065 A CA 0.943 52.898 52.037 -0.136 0.000 0.646 2065 A CB -0.555 18.391 19.000 -0.090 0.000 0.806 2065 A HN 0.460 nan 8.150 nan 0.000 0.448 2066 L N -0.752 120.343 121.223 -0.214 0.000 2.056 2066 L HA -0.172 4.163 4.340 -0.009 0.000 0.207 2066 L C 2.513 179.330 176.870 -0.088 0.000 1.078 2066 L CA 1.445 56.162 54.840 -0.205 0.000 0.749 2066 L CB -0.413 41.158 42.059 -0.815 0.000 0.901 2066 L HN 0.326 nan 8.230 nan 0.000 0.433 2067 K N -0.269 119.968 120.400 -0.272 0.000 2.089 2067 K HA -0.207 4.108 4.320 -0.009 0.000 0.210 2067 K C 2.161 178.808 176.600 0.079 0.000 1.048 2067 K CA 1.825 58.139 56.287 0.046 0.000 0.926 2067 K CB -0.234 32.258 32.500 -0.013 0.000 0.714 2067 K HN 0.181 nan 8.250 nan 0.000 0.448 2068 S N 0.320 116.000 115.700 -0.033 0.000 2.474 2068 S HA -0.048 4.417 4.470 -0.009 0.000 0.235 2068 S C 1.373 175.908 174.600 -0.108 0.000 0.997 2068 S CA 0.761 58.897 58.200 -0.106 0.000 0.949 2068 S CB -0.199 62.868 63.200 -0.221 0.000 0.766 2068 S HN 0.203 nan 8.310 nan 0.000 0.517 2069 F N 1.191 121.138 119.950 -0.006 0.000 2.451 2069 F HA 0.116 4.638 4.527 -0.007 0.000 0.299 2069 F C 1.477 177.324 175.800 0.078 0.000 1.101 2069 F CA 0.662 58.674 58.000 0.020 0.000 1.436 2069 F CB -0.292 38.692 39.000 -0.027 0.000 1.074 2069 F HN 0.174 nan 8.300 nan 0.000 0.553 2070 L N -1.056 120.308 121.223 0.234 0.000 2.607 2070 L HA 0.036 4.371 4.340 -0.009 0.000 0.228 2070 L C 1.407 178.336 176.870 0.098 0.000 1.123 2070 L CA -0.042 54.909 54.840 0.186 0.000 0.890 2070 L CB -0.482 41.696 42.059 0.198 0.000 1.103 2070 L HN -0.056 nan 8.230 nan 0.000 0.468 2071 D N 0.368 120.791 120.400 0.038 0.000 2.149 2071 D HA -0.204 4.431 4.640 -0.009 0.000 0.194 2071 D C 1.497 177.669 176.300 -0.213 0.000 1.001 2071 D CA 1.536 55.475 54.000 -0.101 0.000 0.849 2071 D CB -0.044 40.656 40.800 -0.167 0.000 0.939 2071 D HN 0.420 nan 8.370 nan 0.000 0.449 2072 H N -0.362 118.731 119.070 0.038 0.000 2.487 2072 H HA 0.204 4.755 4.556 -0.009 0.000 0.290 2072 H C 0.697 176.056 175.328 0.052 0.000 1.081 2072 H CA 0.126 56.197 56.048 0.038 0.000 1.116 2072 H CB 0.898 30.678 29.762 0.031 0.000 1.560 2072 H HN 0.126 nan 8.280 nan 0.000 0.548 2073 E N 0.472 120.753 120.200 0.135 0.000 2.571 2073 E HA 0.100 4.445 4.350 -0.009 0.000 0.222 2073 E C 0.333 176.984 176.600 0.085 0.000 0.904 2073 E CA -0.064 56.409 56.400 0.122 0.000 1.157 2073 E CB 1.215 31.004 29.700 0.149 0.000 1.158 2073 E HN 0.251 nan 8.360 nan 0.000 0.540 2074 K N 0.002 120.440 120.400 0.062 0.000 2.336 2074 K HA 0.255 4.570 4.320 -0.009 0.000 0.262 2074 K C 1.137 177.760 176.600 0.038 0.000 0.992 2074 K CA 1.156 57.468 56.287 0.042 0.000 0.927 2074 K CB 0.431 32.945 32.500 0.024 0.000 0.956 2074 K HN 0.159 nan 8.250 nan 0.000 0.495 2075 G N 1.231 110.049 108.800 0.029 0.000 2.308 2075 G HA2 -0.269 3.686 3.960 -0.009 0.000 0.221 2075 G HA3 -0.269 3.686 3.960 -0.009 0.000 0.221 2075 G C -0.302 174.615 174.900 0.028 0.000 1.032 2075 G CA -0.219 44.898 45.100 0.028 0.000 0.623 2075 G HN 0.476 nan 8.290 nan 0.000 0.506 2076 K N 0.938 121.359 120.400 0.035 0.000 2.227 2076 K HA 0.435 4.750 4.320 -0.009 0.000 0.280 2076 K C 0.917 177.530 176.600 0.022 0.000 1.041 2076 K CA -0.553 55.752 56.287 0.030 0.000 0.905 2076 K CB 1.302 33.827 32.500 0.042 0.000 1.068 2076 K HN 0.058 nan 8.250 nan 0.000 0.470 2077 E N 2.212 122.418 120.200 0.010 0.000 2.204 2077 E HA -0.167 4.178 4.350 -0.009 0.000 0.194 2077 E C 1.576 178.175 176.600 -0.003 0.000 0.989 2077 E CA 0.821 57.223 56.400 0.003 0.000 0.824 2077 E CB 0.094 29.792 29.700 -0.004 0.000 0.756 2077 E HN 0.585 nan 8.360 nan 0.000 0.477 2078 I N 1.058 121.625 120.570 -0.004 0.000 2.179 2078 I HA -0.235 3.930 4.170 -0.009 0.000 0.242 2078 I C 2.105 178.222 176.117 0.000 0.000 1.088 2078 I CA 1.673 62.964 61.300 -0.016 0.000 1.357 2078 I CB -0.582 37.402 38.000 -0.027 0.000 1.051 2078 I HN -0.003 nan 8.210 nan 0.000 0.409 2079 A N 0.181 123.022 122.820 0.034 0.000 1.908 2079 A HA -0.274 4.041 4.320 -0.009 0.000 0.218 2079 A C 2.389 179.991 177.584 0.030 0.000 1.181 2079 A CA 2.094 54.168 52.037 0.061 0.000 0.627 2079 A CB -0.752 18.301 19.000 0.089 0.000 0.818 2079 A HN 0.502 nan 8.150 nan 0.000 0.445 2080 K N -0.590 119.821 120.400 0.019 0.000 2.209 2080 K HA -0.115 4.199 4.320 -0.009 0.000 0.204 2080 K C 1.635 178.227 176.600 -0.013 0.000 1.048 2080 K CA 1.136 57.428 56.287 0.008 0.000 0.940 2080 K CB -0.158 32.346 32.500 0.008 0.000 0.729 2080 K HN 0.407 nan 8.250 nan 0.000 0.451 2081 N N 0.980 119.664 118.700 -0.026 0.000 2.109 2081 N HA -0.122 4.613 4.740 -0.009 0.000 0.188 2081 N C 1.655 177.110 175.510 -0.092 0.000 1.034 2081 N CA 0.703 53.724 53.050 -0.047 0.000 0.846 2081 N CB -0.367 38.091 38.487 -0.048 0.000 1.010 2081 N HN -0.011 nan 8.380 nan 0.000 0.425 2082 L N 1.917 123.067 121.223 -0.122 0.000 1.978 2082 L HA -0.229 4.105 4.340 -0.009 0.000 0.218 2082 L C 1.882 178.508 176.870 -0.408 0.000 1.075 2082 L CA 1.842 56.506 54.840 -0.293 0.000 0.767 2082 L CB -1.247 40.688 42.059 -0.206 0.000 0.890 2082 L HN 0.209 nan 8.230 nan 0.000 0.434 2083 D N -2.207 118.095 120.400 -0.164 0.000 2.158 2083 D HA -0.207 4.428 4.640 -0.009 0.000 0.197 2083 D C 1.867 178.168 176.300 0.001 0.000 0.995 2083 D CA 1.713 55.709 54.000 -0.007 0.000 0.846 2083 D CB 0.111 40.945 40.800 0.058 0.000 0.941 2083 D HN 0.368 nan 8.370 nan 0.000 0.456 2084 T N -0.509 114.025 114.554 -0.032 0.000 2.951 2084 T HA -0.011 4.334 4.350 -0.009 0.000 0.268 2084 T C 1.925 176.617 174.700 -0.012 0.000 1.073 2084 T CA 0.474 62.569 62.100 -0.010 0.000 1.134 2084 T CB -0.067 68.793 68.868 -0.013 0.000 0.884 2084 T HN 0.201 nan 8.240 nan 0.000 0.479 2085 I N -0.121 120.407 120.570 -0.069 0.000 2.233 2085 I HA -0.125 4.040 4.170 -0.009 0.000 0.243 2085 I C 2.088 178.233 176.117 0.046 0.000 1.093 2085 I CA 1.126 62.396 61.300 -0.049 0.000 1.380 2085 I CB -0.273 37.657 38.000 -0.118 0.000 1.067 2085 I HN 0.179 nan 8.210 nan 0.000 0.413 2086 Y N 1.149 121.459 120.300 0.016 0.000 2.151 2086 Y HA -0.275 4.271 4.550 -0.006 0.000 0.284 2086 Y C 2.921 178.788 175.900 -0.055 0.000 1.166 2086 Y CA 1.442 59.525 58.100 -0.028 0.000 1.163 2086 Y CB -1.742 36.699 38.460 -0.032 0.000 0.974 2086 Y HN 0.167 nan 8.280 nan 0.000 0.511 2087 T N 0.622 115.250 114.554 0.124 0.000 2.684 2087 T HA -0.192 4.153 4.350 -0.009 0.000 0.267 2087 T C 2.130 176.852 174.700 0.036 0.000 1.036 2087 T CA 1.847 63.978 62.100 0.051 0.000 1.148 2087 T CB -0.597 68.297 68.868 0.043 0.000 0.863 2087 T HN 0.250 nan 8.240 nan 0.000 0.436 2088 I N 0.401 120.997 120.570 0.043 0.000 2.286 2088 I HA -0.130 4.035 4.170 -0.009 0.000 0.248 2088 I C 2.200 178.343 176.117 0.044 0.000 1.115 2088 I CA 1.122 62.446 61.300 0.040 0.000 1.392 2088 I CB -0.429 37.592 38.000 0.034 0.000 1.065 2088 I HN 0.229 nan 8.210 nan 0.000 0.418 2089 I N 0.491 121.091 120.570 0.050 0.000 2.127 2089 I HA -0.320 3.845 4.170 -0.009 0.000 0.241 2089 I C 2.470 178.594 176.117 0.011 0.000 1.075 2089 I CA 1.601 62.926 61.300 0.041 0.000 1.334 2089 I CB -0.348 37.686 38.000 0.058 0.000 1.040 2089 I HN 0.179 nan 8.210 nan 0.000 0.405 2090 L N 0.482 121.672 121.223 -0.055 0.000 2.042 2090 L HA -0.255 4.080 4.340 -0.009 0.000 0.210 2090 L C 2.300 179.223 176.870 0.089 0.000 1.076 2090 L CA 1.323 56.092 54.840 -0.119 0.000 0.749 2090 L CB -0.899 40.970 42.059 -0.318 0.000 0.893 2090 L HN 0.362 nan 8.230 nan 0.000 0.432 2091 N N -0.623 118.118 118.700 0.068 0.000 2.166 2091 N HA -0.136 4.599 4.740 -0.009 0.000 0.186 2091 N C 1.839 177.408 175.510 0.099 0.000 1.019 2091 N CA 1.763 54.869 53.050 0.093 0.000 0.856 2091 N CB -0.506 38.020 38.487 0.065 0.000 0.993 2091 N HN 0.303 nan 8.380 nan 0.000 0.426 2092 T N 1.851 116.456 114.554 0.085 0.000 2.812 2092 T HA 0.091 4.436 4.350 -0.009 0.000 0.264 2092 T C 2.136 176.904 174.700 0.113 0.000 1.042 2092 T CA 0.358 62.511 62.100 0.087 0.000 1.140 2092 T CB -0.185 68.725 68.868 0.070 0.000 0.870 2092 T HN 0.116 nan 8.240 nan 0.000 0.445 2093 L N 1.468 122.767 121.223 0.126 0.000 2.081 2093 L HA -0.105 4.230 4.340 -0.009 0.000 0.212 2093 L C 2.491 179.452 176.870 0.153 0.000 1.080 2093 L CA 1.255 56.184 54.840 0.148 0.000 0.754 2093 L CB -0.711 41.466 42.059 0.197 0.000 0.893 2093 L HN 0.288 nan 8.230 nan 0.000 0.433 2094 V N -3.047 116.962 119.914 0.159 0.000 3.621 2094 V HA 0.079 4.194 4.120 -0.009 0.000 0.285 2094 V C 1.068 177.214 176.094 0.088 0.000 1.346 2094 V CA -0.368 61.992 62.300 0.100 0.000 1.104 2094 V CB -0.727 31.136 31.823 0.067 0.000 0.913 2094 V HN 0.355 nan 8.190 nan 0.000 0.432 2095 K N 0.751 121.211 120.400 0.100 0.000 2.219 2095 K HA 0.401 4.716 4.320 -0.009 0.000 0.258 2095 K C 1.101 177.752 176.600 0.086 0.000 1.008 2095 K CA 0.309 56.645 56.287 0.082 0.000 0.928 2095 K CB 1.927 34.473 32.500 0.077 0.000 0.983 2095 K HN 0.062 nan 8.250 nan 0.000 0.484 2096 V N -0.086 119.868 119.914 0.067 0.000 2.649 2096 V HA -0.094 4.021 4.120 -0.009 0.000 0.248 2096 V C -0.025 176.112 176.094 0.071 0.000 1.054 2096 V CA 1.403 63.740 62.300 0.063 0.000 1.073 2096 V CB -0.593 31.255 31.823 0.041 0.000 0.699 2096 V HN 0.870 nan 8.190 nan 0.000 0.463 2097 D N 2.032 122.473 120.400 0.067 0.000 3.057 2097 D HA 0.225 4.860 4.640 -0.009 0.000 0.246 2097 D C 0.176 176.527 176.300 0.084 0.000 1.238 2097 D CA -0.072 53.969 54.000 0.068 0.000 0.949 2097 D CB -0.192 40.638 40.800 0.050 0.000 1.086 2097 D HN 0.766 nan 8.370 nan 0.000 0.487 2098 K N -0.835 119.637 120.400 0.120 0.000 2.095 2098 K HA 0.677 4.992 4.320 -0.009 0.000 0.252 2098 K C 0.029 176.722 176.600 0.156 0.000 0.977 2098 K CA -0.844 55.522 56.287 0.132 0.000 0.900 2098 K CB 1.234 33.834 32.500 0.168 0.000 1.060 2098 K HN 0.059 nan 8.250 nan 0.000 0.449 2099 T N -2.425 112.169 114.554 0.067 0.000 2.930 2099 T HA 0.247 4.592 4.350 -0.009 0.000 0.290 2099 T C 0.809 175.332 174.700 -0.296 0.000 1.052 2099 T CA -1.039 61.044 62.100 -0.029 0.000 1.017 2099 T CB 1.756 70.610 68.868 -0.024 0.000 1.137 2099 T HN 0.782 nan 8.240 nan 0.000 0.511 2100 K N 0.269 120.266 120.400 -0.672 0.000 2.113 2100 K HA -0.168 4.147 4.320 -0.009 0.000 0.208 2100 K C 1.855 178.281 176.600 -0.289 0.000 1.047 2100 K CA 1.930 57.769 56.287 -0.747 0.000 0.928 2100 K CB -0.012 32.097 32.500 -0.652 0.000 0.716 2100 K HN 0.721 nan 8.250 nan 0.000 0.446 2101 E N 0.301 120.396 120.200 -0.175 0.000 2.158 2101 E HA -0.173 4.172 4.350 -0.009 0.000 0.191 2101 E C 1.748 178.315 176.600 -0.054 0.000 0.982 2101 E CA 0.875 57.223 56.400 -0.087 0.000 0.823 2101 E CB -0.198 29.470 29.700 -0.054 0.000 0.766 2101 E HN 0.438 nan 8.360 nan 0.000 0.468 2102 E N 1.167 121.338 120.200 -0.049 0.000 2.070 2102 E HA -0.140 4.205 4.350 -0.009 0.000 0.197 2102 E C 2.281 178.878 176.600 -0.005 0.000 1.004 2102 E CA 1.171 57.564 56.400 -0.012 0.000 0.805 2102 E CB -0.136 29.570 29.700 0.009 0.000 0.744 2102 E HN 0.185 nan 8.360 nan 0.000 0.451 2103 L N 0.325 121.533 121.223 -0.024 0.000 2.083 2103 L HA -0.234 4.101 4.340 -0.009 0.000 0.209 2103 L C 2.602 179.472 176.870 0.001 0.000 1.083 2103 L CA 1.177 56.020 54.840 0.005 0.000 0.752 2103 L CB -0.397 41.672 42.059 0.017 0.000 0.899 2103 L HN 0.178 nan 8.230 nan 0.000 0.433 2104 Q N 0.021 119.805 119.800 -0.026 0.000 2.084 2104 Q HA -0.186 4.149 4.340 -0.009 0.000 0.202 2104 Q C 2.284 178.286 176.000 0.004 0.000 0.978 2104 Q CA 1.387 57.184 55.803 -0.011 0.000 0.844 2104 Q CB 0.103 28.825 28.738 -0.027 0.000 0.898 2104 Q HN 0.411 nan 8.270 nan 0.000 0.426 2105 K N 0.288 120.690 120.400 0.003 0.000 2.057 2105 K HA -0.125 4.189 4.320 -0.009 0.000 0.207 2105 K C 2.021 178.638 176.600 0.028 0.000 1.049 2105 K CA 1.057 57.352 56.287 0.013 0.000 0.931 2105 K CB -0.261 32.245 32.500 0.011 0.000 0.714 2105 K HN 0.290 nan 8.250 nan 0.000 0.440 2106 I N 1.349 121.939 120.570 0.033 0.000 2.226 2106 I HA -0.274 3.891 4.170 -0.009 0.000 0.245 2106 I C 2.439 178.593 176.117 0.062 0.000 1.100 2106 I CA 0.630 61.960 61.300 0.051 0.000 1.374 2106 I CB -0.299 37.732 38.000 0.051 0.000 1.057 2106 I HN 0.019 nan 8.210 nan 0.000 0.413 2107 L N 0.928 122.180 121.223 0.049 0.000 2.042 2107 L HA -0.236 4.099 4.340 -0.009 0.000 0.210 2107 L C 2.310 179.214 176.870 0.056 0.000 1.076 2107 L CA 1.948 56.820 54.840 0.054 0.000 0.749 2107 L CB -0.599 41.484 42.059 0.040 0.000 0.893 2107 L HN 0.208 nan 8.230 nan 0.000 0.432 2108 E N -0.559 119.666 120.200 0.041 0.000 2.072 2108 E HA -0.203 4.142 4.350 -0.009 0.000 0.191 2108 E C 2.222 178.848 176.600 0.044 0.000 0.985 2108 E CA 1.591 58.011 56.400 0.034 0.000 0.801 2108 E CB -0.195 29.517 29.700 0.021 0.000 0.750 2108 E HN 0.567 nan 8.360 nan 0.000 0.452 2109 I N 1.002 121.605 120.570 0.055 0.000 2.163 2109 I HA -0.311 3.854 4.170 -0.009 0.000 0.243 2109 I C 2.310 178.496 176.117 0.114 0.000 1.085 2109 I CA 1.101 62.443 61.300 0.070 0.000 1.347 2109 I CB -0.278 37.767 38.000 0.076 0.000 1.044 2109 I HN 0.116 nan 8.210 nan 0.000 0.408 2110 L N 0.320 121.639 121.223 0.159 0.000 2.042 2110 L HA -0.250 4.085 4.340 -0.009 0.000 0.210 2110 L C 2.578 179.551 176.870 0.171 0.000 1.076 2110 L CA 1.596 56.596 54.840 0.267 0.000 0.749 2110 L CB -0.594 41.618 42.059 0.254 0.000 0.893 2110 L HN 0.211 nan 8.230 nan 0.000 0.432 2111 K N -0.197 120.262 120.400 0.098 0.000 2.057 2111 K HA -0.165 4.149 4.320 -0.009 0.000 0.207 2111 K C 1.760 178.363 176.600 0.004 0.000 1.049 2111 K CA 1.548 57.863 56.287 0.047 0.000 0.931 2111 K CB -0.085 32.437 32.500 0.038 0.000 0.714 2111 K HN 0.254 nan 8.250 nan 0.000 0.440 2112 D N 0.901 121.304 120.400 0.006 0.000 2.097 2112 D HA -0.153 4.482 4.640 -0.009 0.000 0.195 2112 D C 1.932 178.190 176.300 -0.069 0.000 0.989 2112 D CA 1.029 55.012 54.000 -0.029 0.000 0.827 2112 D CB -0.270 40.517 40.800 -0.022 0.000 0.966 2112 D HN 0.102 nan 8.370 nan 0.000 0.456 2113 L N 0.553 121.745 121.223 -0.051 0.000 2.042 2113 L HA -0.160 4.175 4.340 -0.009 0.000 0.210 2113 L C 2.665 179.386 176.870 -0.247 0.000 1.076 2113 L CA 1.103 55.872 54.840 -0.118 0.000 0.749 2113 L CB -0.361 41.744 42.059 0.077 0.000 0.893 2113 L HN 0.011 nan 8.230 nan 0.000 0.432 2114 R N 0.594 120.870 120.500 -0.374 0.000 2.096 2114 R HA -0.199 4.136 4.340 -0.009 0.000 0.235 2114 R C 1.967 178.203 176.300 -0.107 0.000 1.127 2114 R CA 1.647 57.543 56.100 -0.340 0.000 0.968 2114 R CB -0.180 29.997 30.300 -0.204 0.000 0.861 2114 R HN 0.438 nan 8.270 nan 0.000 0.440 2115 E N 0.098 120.243 120.200 -0.092 0.000 2.048 2115 E HA -0.234 4.111 4.350 -0.009 0.000 0.202 2115 E C 1.961 178.506 176.600 -0.091 0.000 1.021 2115 E CA 1.876 58.235 56.400 -0.068 0.000 0.825 2115 E CB -0.216 29.447 29.700 -0.062 0.000 0.756 2115 E HN 0.500 nan 8.360 nan 0.000 0.454 2116 A N 0.219 122.943 122.820 -0.160 0.000 1.940 2116 A HA -0.197 4.118 4.320 -0.009 0.000 0.219 2116 A C 1.782 179.199 177.584 -0.279 0.000 1.176 2116 A CA 1.511 53.395 52.037 -0.256 0.000 0.631 2116 A CB -1.034 17.739 19.000 -0.378 0.000 0.814 2116 A HN 0.424 nan 8.150 nan 0.000 0.446 2117 W N -0.185 121.009 121.300 -0.177 0.000 2.436 2117 W HA 0.025 4.681 4.660 -0.006 0.000 0.284 2117 W C 2.263 178.719 176.519 -0.104 0.000 1.225 2117 W CA 0.925 58.184 57.345 -0.143 0.000 1.271 2117 W CB -0.062 29.283 29.460 -0.191 0.000 1.114 2117 W HN 0.422 nan 8.180 nan 0.000 0.559 2118 E N 0.469 120.724 120.200 0.091 0.000 2.047 2118 E HA -0.234 4.111 4.350 -0.009 0.000 0.191 2118 E C 1.806 178.417 176.600 0.018 0.000 0.987 2118 E CA 1.480 57.908 56.400 0.046 0.000 0.799 2118 E CB -0.244 29.465 29.700 0.015 0.000 0.752 2118 E HN 0.304 nan 8.360 nan 0.000 0.449 2119 E N 0.224 120.412 120.200 -0.020 0.000 2.065 2119 E HA -0.227 4.118 4.350 -0.009 0.000 0.201 2119 E C 2.055 178.638 176.600 -0.028 0.000 1.016 2119 E CA 1.533 57.910 56.400 -0.037 0.000 0.818 2119 E CB 0.014 29.670 29.700 -0.073 0.000 0.749 2119 E HN 0.029 nan 8.360 nan 0.000 0.453 2120 V N 1.079 120.971 119.914 -0.036 0.000 2.688 2120 V HA -0.272 3.842 4.120 -0.009 0.000 0.256 2120 V C 2.175 178.291 176.094 0.036 0.000 1.084 2120 V CA 2.029 64.321 62.300 -0.012 0.000 1.103 2120 V CB -0.518 31.299 31.823 -0.011 0.000 0.688 2120 V HN 0.265 nan 8.190 nan 0.000 0.480 2121 K N 0.291 120.722 120.400 0.052 0.000 2.504 2121 K HA -0.071 4.244 4.320 -0.009 0.000 0.195 2121 K C 0.635 177.252 176.600 0.027 0.000 1.036 2121 K CA 0.994 57.311 56.287 0.050 0.000 0.984 2121 K CB 0.102 32.633 32.500 0.052 0.000 0.788 2121 K HN 0.442 nan 8.250 nan 0.000 0.488 2122 K N 0.000 120.409 120.400 0.014 0.000 2.780 2122 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 2122 K CA 0.000 56.291 56.287 0.007 0.000 0.838 2122 K CB 0.000 32.502 32.500 0.003 0.000 1.064 2122 K HN 0.000 nan 8.250 nan 0.000 0.543