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 1fap_1_B DATA FIRST_RESID 2018 DATA SEQUENCE RVAILWHEMW HEGLEEASRL YFGERNVKGM FEVLEPLHAM MERGPQTLKE DATA SEQUENCE TSFNQAYGRD LMEAQEWCRK YMKSGNVKDL TQAWDLYYHV FRRIS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2018 R C 0.000 176.307 176.300 0.011 0.000 0.893 2018 R CA 0.000 56.107 56.100 0.012 0.000 0.921 2018 R CB 0.000 30.310 30.300 0.016 0.000 0.687 2019 V N 0.833 120.756 119.914 0.014 0.000 3.147 2019 V HA 0.394 nan 4.120 nan 0.000 0.306 2019 V C -1.541 174.562 176.094 0.016 0.000 1.209 2019 V CA -0.924 61.383 62.300 0.012 0.000 1.023 2019 V CB 2.852 34.681 31.823 0.010 0.000 1.059 2019 V HN 0.385 8.587 8.190 0.019 0.000 0.435 2020 A N 5.953 128.780 122.820 0.011 0.000 2.347 2020 A HA 0.577 nan 4.320 nan 0.000 0.287 2020 A C -1.640 175.955 177.584 0.019 0.000 1.199 2020 A CA 0.121 52.164 52.037 0.010 0.000 0.851 2020 A CB -0.260 18.742 19.000 0.003 0.000 1.118 2020 A HN 0.274 8.430 8.150 0.009 0.000 0.525 2021 I N 3.453 124.041 120.570 0.030 0.000 2.775 2021 I HA 0.298 nan 4.170 nan 0.000 0.295 2021 I C -1.726 174.431 176.117 0.068 0.000 1.287 2021 I CA -0.589 60.739 61.300 0.047 0.000 1.029 2021 I CB 3.172 41.201 38.000 0.048 0.000 1.282 2021 I HN 0.044 8.274 8.210 0.032 0.000 0.426 2022 L N 6.045 127.319 121.223 0.085 0.000 2.490 2022 L HA 0.017 nan 4.340 nan 0.000 0.274 2022 L C 1.027 177.978 176.870 0.135 0.000 1.201 2022 L CA 0.241 55.160 54.840 0.132 0.000 0.869 2022 L CB 0.086 42.310 42.059 0.275 0.000 1.123 2022 L HN 0.406 8.926 8.230 0.075 -0.245 0.484 2023 W N 2.636 123.747 121.300 -0.315 0.000 2.331 2023 W HA -0.377 nan 4.660 nan 0.000 0.291 2023 W C 1.732 177.873 176.519 -0.630 0.000 1.214 2023 W CA 3.258 60.260 57.345 -0.573 0.000 1.228 2023 W CB -0.852 28.037 29.460 -0.950 0.000 1.135 2023 W HN 0.663 8.839 8.180 -0.007 0.000 0.537 2024 H N -2.886 116.143 119.070 -0.068 0.000 2.251 2024 H HA -0.480 nan 4.556 nan 0.000 0.294 2024 H C 2.314 177.746 175.328 0.173 0.000 1.078 2024 H CA 4.050 60.191 56.048 0.155 0.000 1.246 2024 H CB -1.077 28.787 29.762 0.170 0.000 1.358 2024 H HN 0.141 7.831 8.280 -0.981 0.002 0.488 2025 E N -1.098 119.237 120.200 0.225 0.000 2.110 2025 E HA -0.317 nan 4.350 nan 0.000 0.193 2025 E C 2.384 179.072 176.600 0.146 0.000 0.988 2025 E CA 2.266 58.757 56.400 0.152 0.000 0.804 2025 E CB -0.472 29.284 29.700 0.093 0.000 0.745 2025 E HN -0.545 7.957 8.360 0.236 0.000 0.458 2026 M N 0.780 120.431 119.600 0.085 0.000 2.086 2026 M HA -0.385 nan 4.480 nan 0.000 0.261 2026 M C 1.634 177.890 176.300 -0.072 0.000 1.067 2026 M CA 3.972 59.250 55.300 -0.037 0.000 1.116 2026 M CB 0.191 32.714 32.600 -0.128 0.000 1.348 2026 M HN -0.010 8.315 8.290 0.090 0.019 0.407 2027 W N -2.285 119.018 121.300 0.005 0.000 2.436 2027 W HA -0.353 nan 4.660 nan 0.000 0.284 2027 W C 2.092 178.709 176.519 0.163 0.000 1.225 2027 W CA 3.617 60.995 57.345 0.055 0.000 1.271 2027 W CB 0.059 29.589 29.460 0.117 0.000 1.114 2027 W HN -0.094 8.207 8.180 0.203 0.000 0.559 2028 H N 0.485 119.753 119.070 0.329 0.000 2.267 2028 H HA -0.475 nan 4.556 nan 0.000 0.297 2028 H C 2.220 177.763 175.328 0.358 0.000 1.080 2028 H CA 4.666 60.877 56.048 0.273 0.000 1.278 2028 H CB 0.489 30.309 29.762 0.098 0.000 1.365 2028 H HN 0.053 8.614 8.280 0.468 0.000 0.489 2029 E N -2.908 117.522 120.200 0.384 0.000 2.285 2029 E HA -0.185 nan 4.350 nan 0.000 0.194 2029 E C 2.377 179.065 176.600 0.148 0.000 0.997 2029 E CA 1.739 58.302 56.400 0.271 0.000 0.845 2029 E CB -0.473 29.356 29.700 0.216 0.000 0.782 2029 E HN -0.490 8.086 8.360 0.359 0.000 0.491 2030 G N 1.105 109.961 108.800 0.093 0.000 2.433 2030 G HA2 -0.280 nan 3.960 nan 0.000 0.216 2030 G HA3 -0.280 nan 3.960 nan 0.000 0.216 2030 G C 0.930 175.873 174.900 0.072 0.000 1.186 2030 G CA 1.916 47.011 45.100 -0.008 0.000 0.779 2030 G HN -0.158 8.189 8.290 0.095 0.000 0.543 2031 L N 0.663 122.001 121.223 0.192 0.000 2.042 2031 L HA -0.473 nan 4.340 nan 0.000 0.210 2031 L C 2.014 178.981 176.870 0.162 0.000 1.076 2031 L CA 3.012 57.992 54.840 0.233 0.000 0.749 2031 L CB -0.349 41.942 42.059 0.386 0.000 0.893 2031 L HN 0.081 8.475 8.230 0.273 0.000 0.432 2032 E N -0.738 119.519 120.200 0.095 0.000 2.072 2032 E HA -0.406 nan 4.350 nan 0.000 0.191 2032 E C 2.007 178.630 176.600 0.039 0.000 0.985 2032 E CA 3.324 59.718 56.400 -0.010 0.000 0.801 2032 E CB -0.250 29.498 29.700 0.080 0.000 0.750 2032 E HN -0.502 7.976 8.360 0.197 0.000 0.452 2033 E N -0.474 119.771 120.200 0.074 0.000 2.072 2033 E HA -0.292 nan 4.350 nan 0.000 0.191 2033 E C 2.289 178.933 176.600 0.074 0.000 0.985 2033 E CA 2.692 59.128 56.400 0.059 0.000 0.801 2033 E CB 0.052 29.781 29.700 0.049 0.000 0.750 2033 E HN -0.310 8.105 8.360 0.092 0.000 0.452 2034 A N -1.236 121.657 122.820 0.121 0.000 1.877 2034 A HA -0.288 nan 4.320 nan 0.000 0.216 2034 A C 2.090 179.827 177.584 0.256 0.000 1.186 2034 A CA 3.488 55.638 52.037 0.187 0.000 0.620 2034 A CB -0.853 18.274 19.000 0.211 0.000 0.822 2034 A HN 0.385 8.603 8.150 0.113 0.000 0.443 2035 S N -0.598 115.246 115.700 0.240 0.000 2.368 2035 S HA -0.346 nan 4.470 nan 0.000 0.225 2035 S C 2.010 176.622 174.600 0.021 0.000 1.030 2035 S CA 3.674 61.848 58.200 -0.043 0.000 0.999 2035 S CB -0.254 62.757 63.200 -0.315 0.000 0.844 2035 S HN -0.333 8.145 8.310 0.280 0.000 0.459 2036 R N 2.081 122.581 120.500 0.001 0.000 2.105 2036 R HA -0.274 nan 4.340 nan 0.000 0.239 2036 R C 2.319 178.607 176.300 -0.021 0.000 1.135 2036 R CA 3.184 59.274 56.100 -0.016 0.000 0.967 2036 R CB -0.306 29.987 30.300 -0.012 0.000 0.861 2036 R HN -0.482 7.792 8.270 0.006 0.000 0.442 2037 L N -2.153 119.071 121.223 0.002 0.000 2.044 2037 L HA -0.340 nan 4.340 nan 0.000 0.205 2037 L C 2.060 178.910 176.870 -0.034 0.000 1.075 2037 L CA 3.111 57.946 54.840 -0.007 0.000 0.747 2037 L CB -0.091 41.978 42.059 0.017 0.000 0.903 2037 L HN -0.596 7.547 8.230 0.030 0.105 0.435 2038 Y N 0.629 120.799 120.300 -0.216 0.000 2.084 2038 Y HA -0.427 nan 4.550 nan 0.000 0.279 2038 Y C 1.877 177.491 175.900 -0.477 0.000 1.119 2038 Y CA 3.395 61.251 58.100 -0.406 0.000 1.101 2038 Y CB -0.010 38.102 38.460 -0.580 0.000 0.989 2038 Y HN -0.237 8.077 8.280 0.056 0.000 0.484 2039 F N -4.173 115.436 119.950 -0.568 0.000 2.134 2039 F HA -0.317 nan 4.527 nan 0.000 0.299 2039 F C 1.354 176.921 175.800 -0.388 0.000 1.097 2039 F CA 3.834 61.460 58.000 -0.623 0.000 1.264 2039 F CB -0.348 38.327 39.000 -0.541 0.000 1.001 2039 F HN 0.050 8.019 8.300 -0.552 0.000 0.479 2040 G N -4.720 104.019 108.800 -0.102 0.000 2.453 2040 G HA2 -0.117 nan 3.960 nan 0.000 0.215 2040 G HA3 -0.117 nan 3.960 nan 0.000 0.215 2040 G C 0.351 175.193 174.900 -0.096 0.000 1.147 2040 G CA 0.783 45.831 45.100 -0.086 0.000 0.802 2040 G HN -0.487 7.653 8.290 -0.081 0.101 0.535 2041 E N -1.967 118.169 120.200 -0.106 0.000 2.630 2041 E HA 0.115 nan 4.350 nan 0.000 0.218 2041 E C -0.405 176.140 176.600 -0.092 0.000 0.977 2041 E CA -0.850 55.502 56.400 -0.080 0.000 1.038 2041 E CB 0.928 30.599 29.700 -0.049 0.000 1.051 2041 E HN -0.620 7.669 8.360 -0.118 0.000 0.487 2042 R N -2.563 117.843 120.500 -0.157 0.000 3.502 2042 R HA -0.376 nan 4.340 nan 0.000 0.266 2042 R C -1.176 175.094 176.300 -0.050 0.000 1.077 2042 R CA 0.665 56.676 56.100 -0.148 0.000 0.718 2042 R CB -2.089 28.144 30.300 -0.112 0.000 1.120 2042 R HN -0.167 7.971 8.270 -0.219 0.000 0.457 2043 N N -0.197 118.483 118.700 -0.034 0.000 2.801 2043 N HA 0.211 nan 4.740 nan 0.000 0.235 2043 N C -0.163 175.332 175.510 -0.026 0.000 1.069 2043 N CA -1.135 51.908 53.050 -0.013 0.000 0.946 2043 N CB 0.280 38.758 38.487 -0.015 0.000 1.212 2043 N HN 0.005 8.232 8.380 -0.062 0.116 0.509 2044 V N 3.375 123.257 119.914 -0.054 0.000 2.970 2044 V HA -0.257 nan 4.120 nan 0.000 0.260 2044 V C 1.312 177.206 176.094 -0.332 0.000 1.100 2044 V CA 2.508 64.629 62.300 -0.298 0.000 1.122 2044 V CB -0.664 30.972 31.823 -0.311 0.000 0.721 2044 V HN 0.018 8.206 8.190 -0.003 0.000 0.483 2045 K N 0.525 120.890 120.400 -0.059 0.000 2.031 2045 K HA -0.228 nan 4.320 nan 0.000 0.205 2045 K C 1.918 178.553 176.600 0.059 0.000 1.049 2045 K CA 3.276 59.606 56.287 0.071 0.000 0.939 2045 K CB -0.378 32.171 32.500 0.081 0.000 0.717 2045 K HN -0.460 7.823 8.250 -0.024 -0.047 0.438 2046 G N -1.838 106.969 108.800 0.012 0.000 2.421 2046 G HA2 -0.307 nan 3.960 nan 0.000 0.216 2046 G HA3 -0.307 nan 3.960 nan 0.000 0.216 2046 G C 1.080 175.992 174.900 0.020 0.000 1.171 2046 G CA 2.169 47.282 45.100 0.022 0.000 0.775 2046 G HN 0.012 8.683 8.290 -0.000 -0.382 0.543 2047 M N 0.354 119.929 119.600 -0.041 0.000 2.213 2047 M HA -0.296 nan 4.480 nan 0.000 0.263 2047 M C 1.094 177.414 176.300 0.034 0.000 1.062 2047 M CA 3.351 58.636 55.300 -0.025 0.000 1.105 2047 M CB -0.170 32.394 32.600 -0.058 0.000 1.385 2047 M HN -0.558 7.684 8.290 -0.080 0.000 0.417 2048 F N -2.369 117.590 119.950 0.014 0.000 2.186 2048 F HA -0.214 nan 4.527 nan 0.000 0.299 2048 F C 2.176 177.979 175.800 0.004 0.000 1.090 2048 F CA 1.010 59.014 58.000 0.006 0.000 1.307 2048 F CB -0.512 38.496 39.000 0.013 0.000 1.019 2048 F HN -0.877 7.341 8.300 -0.126 0.006 0.489 2049 E N -0.373 119.945 120.200 0.196 0.000 2.023 2049 E HA -0.295 nan 4.350 nan 0.000 0.196 2049 E C 2.396 179.030 176.600 0.057 0.000 1.003 2049 E CA 3.058 59.518 56.400 0.100 0.000 0.809 2049 E CB 0.259 30.002 29.700 0.071 0.000 0.755 2049 E HN -0.562 7.850 8.360 0.201 0.070 0.449 2050 V N 0.329 120.270 119.914 0.045 0.000 2.008 2050 V HA -0.095 nan 4.120 nan 0.000 0.262 2050 V C -1.721 174.367 176.094 -0.009 0.000 1.580 2050 V CA 0.239 62.541 62.300 0.004 0.000 1.515 2050 V CB -2.276 29.551 31.823 0.007 0.000 1.474 2050 V HN -0.141 8.082 8.190 0.056 0.000 0.504 2051 L N 2.239 123.461 121.223 -0.002 0.000 2.899 2051 L HA 0.190 nan 4.340 nan 0.000 0.329 2051 L C 0.478 177.415 176.870 0.112 0.000 1.061 2051 L CA 1.921 56.773 54.840 0.021 0.000 1.569 2051 L CB 1.915 44.037 42.059 0.105 0.000 2.617 2051 L HN -0.233 7.918 8.230 0.020 0.091 0.549 2052 E N 1.171 121.423 120.200 0.087 0.000 2.028 2052 E HA -0.138 nan 4.350 nan 0.000 0.191 2052 E C -1.381 175.241 176.600 0.037 0.000 0.988 2052 E CA 5.437 61.884 56.400 0.077 0.000 0.799 2052 E CB -1.337 28.383 29.700 0.034 0.000 0.755 2052 E HN -0.412 7.998 8.360 0.083 0.000 0.447 2053 P HA -0.313 nan 4.420 nan 0.000 0.218 2053 P C 1.489 178.688 177.300 -0.167 0.000 1.165 2053 P CA 3.095 66.147 63.100 -0.080 0.000 0.922 2053 P CB -0.660 30.982 31.700 -0.096 0.000 0.794 2054 L N -4.331 116.692 121.223 -0.333 0.000 2.042 2054 L HA -0.365 nan 4.340 nan 0.000 0.210 2054 L C 2.385 179.009 176.870 -0.410 0.000 1.076 2054 L CA 3.542 57.966 54.840 -0.694 0.000 0.749 2054 L CB -0.643 40.557 42.059 -1.432 0.000 0.893 2054 L HN -0.225 7.824 8.230 -0.302 0.000 0.432 2055 H N -2.110 116.902 119.070 -0.098 0.000 2.457 2055 H HA -0.251 nan 4.556 nan 0.000 0.294 2055 H C 2.015 177.359 175.328 0.026 0.000 1.064 2055 H CA 3.818 59.934 56.048 0.113 0.000 1.330 2055 H CB 0.161 30.010 29.762 0.145 0.000 1.395 2055 H HN -0.303 7.978 8.280 0.007 0.003 0.541 2056 A N -0.084 122.779 122.820 0.071 0.000 1.873 2056 A HA -0.306 nan 4.320 nan 0.000 0.215 2056 A C 2.017 179.617 177.584 0.026 0.000 1.186 2056 A CA 2.848 54.910 52.037 0.042 0.000 0.616 2056 A CB -0.882 18.127 19.000 0.014 0.000 0.823 2056 A HN 0.146 8.182 8.150 0.041 0.139 0.442 2057 M N -1.347 118.233 119.600 -0.033 0.000 2.082 2057 M HA -0.556 nan 4.480 nan 0.000 0.258 2057 M C 2.278 178.585 176.300 0.012 0.000 1.071 2057 M CA 3.993 59.290 55.300 -0.004 0.000 1.103 2057 M CB -0.008 32.521 32.600 -0.120 0.000 1.307 2057 M HN -0.470 7.770 8.290 -0.083 0.000 0.409 2058 M N -3.254 116.247 119.600 -0.164 0.000 2.088 2058 M HA -0.414 nan 4.480 nan 0.000 0.256 2058 M C 2.269 178.635 176.300 0.109 0.000 1.071 2058 M CA 2.317 57.563 55.300 -0.089 0.000 1.097 2058 M CB -1.418 31.169 32.600 -0.021 0.000 1.315 2058 M HN -0.702 7.454 8.290 -0.222 0.000 0.406 2059 E N -2.559 117.701 120.200 0.101 0.000 2.338 2059 E HA -0.236 nan 4.350 nan 0.000 0.197 2059 E C 1.477 178.143 176.600 0.110 0.000 1.007 2059 E CA 2.107 58.570 56.400 0.105 0.000 0.849 2059 E CB 0.208 29.962 29.700 0.089 0.000 0.774 2059 E HN -0.624 7.783 8.360 0.085 0.004 0.506 2060 R N -2.976 117.602 120.500 0.131 0.000 2.112 2060 R HA 0.061 nan 4.340 nan 0.000 0.216 2060 R C 0.397 176.793 176.300 0.161 0.000 1.080 2060 R CA 0.135 56.313 56.100 0.130 0.000 0.996 2060 R CB 1.470 31.844 30.300 0.124 0.000 0.902 2060 R HN -0.226 7.945 8.270 0.133 0.179 0.449 2061 G N -0.646 108.307 108.800 0.255 0.000 2.249 2061 G HA2 -0.035 nan 3.960 nan 0.000 0.252 2061 G HA3 -0.035 nan 3.960 nan 0.000 0.252 2061 G C -3.105 171.973 174.900 0.297 0.000 1.697 2061 G CA -0.596 44.651 45.100 0.245 0.000 0.916 2061 G HN -0.568 7.916 8.290 0.323 0.000 0.725 2062 P HA -0.073 nan 4.420 nan 0.000 0.261 2062 P C -1.322 175.893 177.300 -0.141 0.000 1.203 2062 P CA -0.161 62.846 63.100 -0.155 0.000 0.767 2062 P CB 0.180 31.860 31.700 -0.032 0.000 0.785 2063 Q N 5.039 124.693 119.800 -0.243 0.000 2.141 2063 Q HA -0.053 nan 4.340 nan 0.000 0.194 2063 Q C 0.607 176.519 176.000 -0.147 0.000 0.975 2063 Q CA 1.225 56.943 55.803 -0.142 0.000 0.834 2063 Q CB 0.950 29.616 28.738 -0.121 0.000 0.916 2063 Q HN 0.518 8.832 8.270 -0.405 -0.287 0.484 2064 T N -1.557 112.871 114.554 -0.211 0.000 2.754 2064 T HA 0.042 nan 4.350 nan 0.000 0.286 2064 T C 1.120 175.742 174.700 -0.130 0.000 0.997 2064 T CA -0.857 61.151 62.100 -0.154 0.000 0.982 2064 T CB 1.261 70.030 68.868 -0.165 0.000 1.027 2064 T HN -0.492 7.744 8.240 -0.307 -0.180 0.529 2065 L N 1.198 122.376 121.223 -0.074 0.000 2.093 2065 L HA -0.066 nan 4.340 nan 0.000 0.208 2065 L C 2.188 179.050 176.870 -0.014 0.000 1.085 2065 L CA 2.377 57.195 54.840 -0.037 0.000 0.755 2065 L CB -0.708 41.340 42.059 -0.018 0.000 0.904 2065 L HN 0.231 8.423 8.230 -0.063 0.000 0.435 2066 K N -1.236 119.157 120.400 -0.011 0.000 2.097 2066 K HA -0.365 nan 4.320 nan 0.000 0.206 2066 K C 2.684 179.321 176.600 0.062 0.000 1.049 2066 K CA 3.612 59.948 56.287 0.081 0.000 0.933 2066 K CB -0.403 32.159 32.500 0.103 0.000 0.717 2066 K HN 0.153 8.387 8.250 -0.027 0.000 0.442 2067 E N -1.946 118.125 120.200 -0.216 0.000 2.208 2067 E HA -0.197 nan 4.350 nan 0.000 0.193 2067 E C 2.573 179.077 176.600 -0.160 0.000 0.988 2067 E CA 2.483 58.565 56.400 -0.529 0.000 0.828 2067 E CB -0.148 28.752 29.700 -1.333 0.000 0.763 2067 E HN -0.316 7.889 8.360 -0.258 0.000 0.478 2068 T N 2.973 117.483 114.554 -0.073 0.000 2.668 2068 T HA -0.218 nan 4.350 nan 0.000 0.262 2068 T C 1.875 176.648 174.700 0.122 0.000 1.045 2068 T CA 4.835 66.959 62.100 0.039 0.000 1.152 2068 T CB -0.442 68.430 68.868 0.007 0.000 0.864 2068 T HN -0.351 7.717 8.240 -0.125 0.097 0.419 2069 S N 2.848 118.622 115.700 0.123 0.000 2.356 2069 S HA -0.360 nan 4.470 nan 0.000 0.223 2069 S C 1.679 176.383 174.600 0.174 0.000 1.032 2069 S CA 3.312 61.585 58.200 0.121 0.000 1.005 2069 S CB -0.108 63.157 63.200 0.109 0.000 0.867 2069 S HN -0.008 8.361 8.310 0.097 0.000 0.449 2070 F N 2.494 122.537 119.950 0.154 0.000 2.154 2070 F HA -0.401 nan 4.527 nan 0.000 0.301 2070 F C 0.970 176.885 175.800 0.191 0.000 1.087 2070 F CA 3.205 61.346 58.000 0.235 0.000 1.274 2070 F CB 0.008 39.156 39.000 0.247 0.000 1.009 2070 F HN -0.528 8.043 8.300 0.451 0.000 0.485 2071 N N -2.260 116.746 118.700 0.510 0.000 2.270 2071 N HA -0.303 nan 4.740 nan 0.000 0.181 2071 N C 2.311 177.878 175.510 0.095 0.000 1.016 2071 N CA 3.193 56.466 53.050 0.371 0.000 0.870 2071 N CB -0.255 38.495 38.487 0.437 0.000 0.979 2071 N HN -0.618 7.968 8.380 0.515 0.103 0.431 2072 Q N -0.390 119.433 119.800 0.039 0.000 2.079 2072 Q HA -0.242 nan 4.340 nan 0.000 0.200 2072 Q C 1.670 177.570 176.000 -0.167 0.000 0.974 2072 Q CA 2.605 58.382 55.803 -0.043 0.000 0.840 2072 Q CB 0.003 28.723 28.738 -0.030 0.000 0.898 2072 Q HN -0.315 7.923 8.270 0.093 0.088 0.430 2073 A N -1.056 121.566 122.820 -0.329 0.000 1.841 2073 A HA -0.109 nan 4.320 nan 0.000 0.214 2073 A C 1.375 178.525 177.584 -0.724 0.000 1.195 2073 A CA 2.431 54.061 52.037 -0.679 0.000 0.611 2073 A CB 0.176 18.456 19.000 -1.199 0.000 0.835 2073 A HN -0.011 7.987 8.150 -0.253 0.000 0.443 2074 Y N -6.210 113.851 120.300 -0.398 0.000 2.531 2074 Y HA 0.239 nan 4.550 nan 0.000 0.249 2074 Y C 1.397 177.072 175.900 -0.375 0.000 1.168 2074 Y CA -1.228 56.580 58.100 -0.488 0.000 1.226 2074 Y CB 0.270 38.209 38.460 -0.867 0.000 1.177 2074 Y HN -0.183 7.664 8.280 -0.722 0.000 0.527 2075 G N 1.210 109.936 108.800 -0.124 0.000 2.404 2075 G HA2 -0.373 nan 3.960 nan 0.000 0.215 2075 G HA3 -0.373 nan 3.960 nan 0.000 0.215 2075 G C 0.782 175.660 174.900 -0.037 0.000 1.174 2075 G CA 1.918 46.995 45.100 -0.038 0.000 0.780 2075 G HN -0.161 8.041 8.290 -0.146 0.000 0.537 2076 R N 1.185 121.665 120.500 -0.035 0.000 2.080 2076 R HA -0.350 nan 4.340 nan 0.000 0.236 2076 R C 1.322 177.615 176.300 -0.012 0.000 1.137 2076 R CA 3.815 59.906 56.100 -0.015 0.000 0.943 2076 R CB -0.487 29.805 30.300 -0.012 0.000 0.846 2076 R HN 0.085 8.325 8.270 -0.049 0.000 0.431 2077 D N -0.402 119.987 120.400 -0.018 0.000 2.106 2077 D HA -0.296 nan 4.640 nan 0.000 0.191 2077 D C 2.628 178.891 176.300 -0.061 0.000 0.997 2077 D CA 3.296 57.291 54.000 -0.009 0.000 0.834 2077 D CB -0.733 40.078 40.800 0.018 0.000 0.956 2077 D HN -0.067 8.288 8.370 -0.025 0.000 0.448 2078 L N -1.766 119.383 121.223 -0.123 0.000 2.127 2078 L HA -0.365 nan 4.340 nan 0.000 0.211 2078 L C 2.366 179.281 176.870 0.076 0.000 1.089 2078 L CA 2.567 57.321 54.840 -0.143 0.000 0.757 2078 L CB -0.108 41.693 42.059 -0.430 0.000 0.899 2078 L HN -0.594 7.548 8.230 -0.147 0.000 0.434 2079 M N -0.378 119.250 119.600 0.047 0.000 2.077 2079 M HA -0.430 nan 4.480 nan 0.000 0.261 2079 M C 1.593 177.906 176.300 0.023 0.000 1.070 2079 M CA 3.646 58.994 55.300 0.079 0.000 1.125 2079 M CB -0.134 32.490 32.600 0.041 0.000 1.339 2079 M HN -0.164 8.024 8.290 -0.004 0.100 0.409 2080 E N -0.350 119.851 120.200 0.002 0.000 2.085 2080 E HA -0.443 nan 4.350 nan 0.000 0.194 2080 E C 2.105 178.730 176.600 0.041 0.000 0.994 2080 E CA 3.142 59.538 56.400 -0.005 0.000 0.801 2080 E CB 0.182 29.928 29.700 0.077 0.000 0.743 2080 E HN -0.099 8.266 8.360 0.008 0.000 0.453 2081 A N -1.984 120.836 122.820 -0.001 0.000 1.948 2081 A HA -0.353 nan 4.320 nan 0.000 0.220 2081 A C 1.759 179.275 177.584 -0.114 0.000 1.177 2081 A CA 3.373 55.299 52.037 -0.185 0.000 0.636 2081 A CB -0.986 17.511 19.000 -0.839 0.000 0.815 2081 A HN 0.394 8.522 8.150 -0.037 0.000 0.449 2082 Q N -2.086 117.674 119.800 -0.067 0.000 2.119 2082 Q HA -0.288 nan 4.340 nan 0.000 0.201 2082 Q C 1.974 177.896 176.000 -0.131 0.000 0.972 2082 Q CA 3.281 58.990 55.803 -0.156 0.000 0.847 2082 Q CB -0.294 28.299 28.738 -0.243 0.000 0.903 2082 Q HN -0.394 7.752 8.270 0.002 0.125 0.433 2083 E N 1.024 121.124 120.200 -0.167 0.000 2.106 2083 E HA -0.272 nan 4.350 nan 0.000 0.192 2083 E C 1.917 178.329 176.600 -0.314 0.000 0.984 2083 E CA 2.559 58.797 56.400 -0.270 0.000 0.806 2083 E CB -0.865 28.610 29.700 -0.376 0.000 0.750 2083 E HN -0.671 7.506 8.360 -0.145 0.095 0.458 2084 W N -1.353 119.915 121.300 -0.052 0.000 2.358 2084 W HA -0.295 nan 4.660 nan 0.000 0.303 2084 W C 2.573 179.113 176.519 0.036 0.000 1.208 2084 W CA 3.440 60.775 57.345 -0.017 0.000 1.274 2084 W CB -0.129 29.302 29.460 -0.049 0.000 1.138 2084 W HN -0.212 7.822 8.180 -0.243 0.000 0.515 2085 C N -1.385 118.041 119.300 0.209 0.000 2.440 2085 C HA -0.439 nan 4.460 nan 0.000 0.278 2085 C C 2.388 177.462 174.990 0.141 0.000 1.295 2085 C CA 4.146 63.302 59.018 0.230 0.000 1.738 2085 C CB -1.910 25.951 27.740 0.202 0.000 1.987 2085 C HN -0.048 8.276 8.230 0.156 0.000 0.492 2086 R N -0.450 120.048 120.500 -0.003 0.000 2.073 2086 R HA -0.416 nan 4.340 nan 0.000 0.234 2086 R C 2.303 178.589 176.300 -0.023 0.000 1.134 2086 R CA 3.631 59.691 56.100 -0.065 0.000 0.952 2086 R CB -0.307 29.923 30.300 -0.116 0.000 0.850 2086 R HN 0.106 8.282 8.270 -0.037 0.072 0.433 2087 K N -0.820 119.577 120.400 -0.005 0.000 2.063 2087 K HA -0.375 nan 4.320 nan 0.000 0.208 2087 K C 2.574 179.236 176.600 0.104 0.000 1.048 2087 K CA 3.341 59.641 56.287 0.022 0.000 0.928 2087 K CB -0.196 32.316 32.500 0.021 0.000 0.713 2087 K HN 0.190 8.310 8.250 -0.035 0.108 0.442 2088 Y N 1.024 121.385 120.300 0.102 0.000 2.165 2088 Y HA -0.426 nan 4.550 nan 0.000 0.286 2088 Y C 1.660 177.613 175.900 0.088 0.000 1.155 2088 Y CA 3.281 61.455 58.100 0.123 0.000 1.164 2088 Y CB -0.106 38.461 38.460 0.178 0.000 0.978 2088 Y HN -0.335 8.076 8.280 0.335 0.070 0.513 2089 M N -1.615 117.969 119.600 -0.027 0.000 2.267 2089 M HA -0.377 nan 4.480 nan 0.000 0.263 2089 M C 0.846 177.047 176.300 -0.165 0.000 1.063 2089 M CA 3.402 58.623 55.300 -0.131 0.000 1.090 2089 M CB -0.021 32.514 32.600 -0.107 0.000 1.392 2089 M HN -0.281 8.003 8.290 0.130 0.084 0.422 2090 K N -2.054 118.272 120.400 -0.123 0.000 2.323 2090 K HA -0.047 nan 4.320 nan 0.000 0.197 2090 K C 0.563 177.103 176.600 -0.101 0.000 1.043 2090 K CA 1.526 57.754 56.287 -0.098 0.000 0.997 2090 K CB 0.321 32.780 32.500 -0.069 0.000 0.807 2090 K HN -0.334 7.731 8.250 -0.087 0.134 0.497 2091 S N -1.855 113.770 115.700 -0.126 0.000 2.619 2091 S HA 0.092 nan 4.470 nan 0.000 0.238 2091 S C 1.429 175.949 174.600 -0.134 0.000 1.068 2091 S CA 0.411 58.559 58.200 -0.088 0.000 0.926 2091 S CB 2.474 65.665 63.200 -0.015 0.000 0.864 2091 S HN -0.551 7.556 8.310 -0.158 0.107 0.493 2092 G N 3.382 111.986 108.800 -0.326 0.000 2.153 2092 G HA2 -0.413 nan 3.960 nan 0.000 0.252 2092 G HA3 -0.413 nan 3.960 nan 0.000 0.252 2092 G C -0.028 174.851 174.900 -0.035 0.000 0.994 2092 G CA 0.531 45.406 45.100 -0.375 0.000 0.698 2092 G HN 0.213 8.131 8.290 -0.448 0.103 0.521 2093 N N -0.234 118.510 118.700 0.074 0.000 2.188 2093 N HA -0.182 nan 4.740 nan 0.000 0.184 2093 N C 1.372 177.047 175.510 0.276 0.000 1.018 2093 N CA 2.150 55.306 53.050 0.176 0.000 0.858 2093 N CB 0.500 39.088 38.487 0.169 0.000 0.989 2093 N HN -0.504 7.824 8.380 0.000 0.051 0.426 2094 V N -3.607 116.598 119.914 0.485 0.000 1.571 2094 V HA -0.345 nan 4.120 nan 0.000 0.066 2094 V C 0.631 176.830 176.094 0.176 0.000 1.481 2094 V CA 1.970 64.451 62.300 0.302 0.000 2.255 2094 V CB -0.795 31.171 31.823 0.238 0.000 1.591 2094 V HN 0.229 8.901 8.190 0.804 0.000 0.919 2095 K N -0.325 120.179 120.400 0.173 0.000 2.379 2095 K HA 0.002 nan 4.320 nan 0.000 0.194 2095 K C 1.108 177.763 176.600 0.092 0.000 1.031 2095 K CA 1.808 58.159 56.287 0.106 0.000 1.037 2095 K CB -0.221 32.325 32.500 0.076 0.000 0.824 2095 K HN -0.297 7.965 8.250 0.183 0.098 0.516 2096 D N -0.299 120.230 120.400 0.215 0.000 2.123 2096 D HA -0.191 nan 4.640 nan 0.000 0.200 2096 D C 1.689 178.133 176.300 0.240 0.000 0.976 2096 D CA 3.318 57.516 54.000 0.330 0.000 0.831 2096 D CB -0.922 40.173 40.800 0.492 0.000 0.974 2096 D HN 0.169 8.699 8.370 0.266 0.000 0.469 2097 L N -1.783 119.534 121.223 0.157 0.000 2.042 2097 L HA -0.260 nan 4.340 nan 0.000 0.210 2097 L C 1.963 178.921 176.870 0.147 0.000 1.076 2097 L CA 3.274 58.123 54.840 0.015 0.000 0.749 2097 L CB -0.215 41.627 42.059 -0.361 0.000 0.893 2097 L HN -0.087 8.261 8.230 0.197 0.000 0.432 2098 T N -2.972 111.669 114.554 0.144 0.000 2.821 2098 T HA -0.345 nan 4.350 nan 0.000 0.267 2098 T C 2.264 176.988 174.700 0.039 0.000 1.046 2098 T CA 3.874 66.091 62.100 0.194 0.000 1.139 2098 T CB -0.691 68.254 68.868 0.130 0.000 0.871 2098 T HN -0.560 7.745 8.240 0.108 0.000 0.454 2099 Q N 1.687 121.363 119.800 -0.207 0.000 2.226 2099 Q HA -0.256 nan 4.340 nan 0.000 0.204 2099 Q C 2.142 177.792 176.000 -0.584 0.000 0.975 2099 Q CA 2.485 57.927 55.803 -0.603 0.000 0.866 2099 Q CB -0.717 27.197 28.738 -1.374 0.000 0.915 2099 Q HN -0.406 7.760 8.270 -0.174 0.000 0.440 2100 A N -0.087 122.589 122.820 -0.240 0.000 1.872 2100 A HA -0.144 nan 4.320 nan 0.000 0.214 2100 A C 1.730 179.202 177.584 -0.186 0.000 1.187 2100 A CA 2.946 54.899 52.037 -0.141 0.000 0.614 2100 A CB -0.593 18.408 19.000 0.002 0.000 0.826 2100 A HN 0.138 8.121 8.150 -0.113 0.099 0.442 2101 W N -2.335 119.034 121.300 0.115 0.000 2.678 2101 W HA -0.251 nan 4.660 nan 0.000 0.256 2101 W C 1.970 178.615 176.519 0.210 0.000 1.280 2101 W CA 2.256 59.788 57.345 0.311 0.000 1.345 2101 W CB 0.204 29.920 29.460 0.427 0.000 1.118 2101 W HN 0.216 8.495 8.180 0.292 0.077 0.629 2102 D N 0.551 121.120 120.400 0.283 0.000 2.117 2102 D HA -0.267 nan 4.640 nan 0.000 0.197 2102 D C 1.940 178.368 176.300 0.213 0.000 0.987 2102 D CA 3.549 57.664 54.000 0.192 0.000 0.829 2102 D CB -0.233 40.575 40.800 0.014 0.000 0.961 2102 D HN 0.330 8.798 8.370 0.189 0.016 0.460 2103 L N -1.201 120.067 121.223 0.075 0.000 2.131 2103 L HA -0.303 nan 4.340 nan 0.000 0.206 2103 L C 2.115 179.050 176.870 0.107 0.000 1.087 2103 L CA 2.718 57.588 54.840 0.050 0.000 0.767 2103 L CB 0.069 42.081 42.059 -0.078 0.000 0.917 2103 L HN -0.729 7.399 8.230 -0.022 0.089 0.441 2104 Y N -1.998 118.378 120.300 0.128 0.000 2.181 2104 Y HA -0.424 nan 4.550 nan 0.000 0.288 2104 Y C 2.051 178.147 175.900 0.326 0.000 1.146 2104 Y CA 3.214 61.380 58.100 0.109 0.000 1.164 2104 Y CB -0.928 37.422 38.460 -0.185 0.000 0.982 2104 Y HN -0.267 7.960 8.280 -0.088 0.000 0.515 2105 Y N -0.303 120.276 120.300 0.465 0.000 2.224 2105 Y HA -0.496 nan 4.550 nan 0.000 0.289 2105 Y C 1.867 177.966 175.900 0.331 0.000 1.146 2105 Y CA 3.081 61.394 58.100 0.355 0.000 1.182 2105 Y CB -0.320 38.296 38.460 0.259 0.000 0.983 2105 Y HN -0.406 8.324 8.280 0.750 0.000 0.524 2106 H N -0.084 119.066 119.070 0.133 0.000 2.326 2106 H HA -0.339 nan 4.556 nan 0.000 0.301 2106 H C 2.357 177.681 175.328 -0.007 0.000 1.081 2106 H CA 3.778 59.827 56.048 0.003 0.000 1.334 2106 H CB 0.165 29.955 29.762 0.047 0.000 1.385 2106 H HN -0.421 8.043 8.280 0.435 0.077 0.504 2107 V N -3.043 116.842 119.914 -0.047 0.000 2.358 2107 V HA -0.331 nan 4.120 nan 0.000 0.246 2107 V C 1.420 177.388 176.094 -0.212 0.000 1.047 2107 V CA 3.465 65.628 62.300 -0.228 0.000 1.035 2107 V CB -1.318 30.362 31.823 -0.240 0.000 0.658 2107 V HN -0.421 7.837 8.190 0.113 0.000 0.452 2108 F N 1.939 121.812 119.950 -0.129 0.000 2.095 2108 F HA -0.428 nan 4.527 nan 0.000 0.298 2108 F C 1.241 176.964 175.800 -0.128 0.000 1.104 2108 F CA 3.971 61.924 58.000 -0.078 0.000 1.232 2108 F CB 0.344 39.372 39.000 0.047 0.000 0.987 2108 F HN -0.156 8.298 8.300 0.256 0.000 0.475 2109 R N -3.348 117.141 120.500 -0.019 0.000 2.096 2109 R HA -0.310 nan 4.340 nan 0.000 0.235 2109 R C 2.889 179.090 176.300 -0.165 0.000 1.127 2109 R CA 2.879 58.892 56.100 -0.144 0.000 0.968 2109 R CB -0.086 30.043 30.300 -0.286 0.000 0.861 2109 R HN -0.178 8.104 8.270 0.020 0.000 0.440 2110 R N -2.127 118.252 120.500 -0.202 0.000 2.153 2110 R HA -0.115 nan 4.340 nan 0.000 0.218 2110 R C 1.665 177.884 176.300 -0.135 0.000 1.072 2110 R CA 1.752 57.768 56.100 -0.141 0.000 0.990 2110 R CB -0.004 30.239 30.300 -0.095 0.000 0.889 2110 R HN -0.611 7.412 8.270 -0.242 0.101 0.452 2111 I N -6.043 114.366 120.570 -0.268 0.000 3.832 2111 I HA 0.216 nan 4.170 nan 0.000 0.324 2111 I C -1.117 174.933 176.117 -0.112 0.000 1.447 2111 I CA -0.172 61.020 61.300 -0.180 0.000 1.242 2111 I CB -1.258 36.611 38.000 -0.220 0.000 1.212 2111 I HN -0.369 7.540 8.210 -0.336 0.100 0.415 2112 S N 0.000 115.623 115.700 -0.129 0.000 2.498 2112 S HA 0.000 nan 4.470 nan 0.000 0.327 2112 S CA 0.000 58.139 58.200 -0.101 0.000 1.107 2112 S CB 0.000 63.128 63.200 -0.120 0.000 0.593 2112 S HN 0.000 8.150 8.310 -0.118 0.089 0.517