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 1t6t_1_2 DATA FIRST_RESID 4 DATA SEQUENCE EPRNLSEWIK ELKKASREAV ILVEGKNDKK ALSKFSIKNV IDLSGKRYAD DATA SEQUENCE VVDXLEGKWE KVILLFDLDT HGERINQKXK ELLSSQGFLV DENFRNFLKK DATA SEQUENCE WNIIHIEEIN 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.612 176.600 0.020 0.000 1.382 4 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 4 E CB 0.000 29.626 29.700 -0.123 0.000 0.812 5 P HA 0.246 nan 4.420 nan 0.000 0.268 5 P C -0.122 177.455 177.300 0.461 0.000 1.204 5 P CA 0.243 63.411 63.100 0.112 0.000 0.768 5 P CB 0.789 32.531 31.700 0.070 0.000 0.842 6 R N 1.488 122.202 120.500 0.356 0.000 2.223 6 R HA 0.092 4.429 4.340 -0.005 0.000 0.198 6 R C 0.341 176.832 176.300 0.317 0.000 0.984 6 R CA 0.516 56.826 56.100 0.349 0.000 1.018 6 R CB -0.137 30.272 30.300 0.183 0.000 0.945 6 R HN 0.655 nan 8.270 nan 0.000 0.479 7 N N -1.909 116.912 118.700 0.202 0.000 2.972 7 N HA 0.042 4.779 4.740 -0.005 0.000 0.262 7 N C 0.018 175.377 175.510 -0.252 0.000 1.478 7 N CA -0.747 52.165 53.050 -0.230 0.000 0.841 7 N CB 0.343 38.725 38.487 -0.175 0.000 1.512 7 N HN -0.217 nan 8.380 nan 0.000 0.548 8 L N -0.069 120.828 121.223 -0.543 0.000 2.083 8 L HA -0.001 4.337 4.340 -0.005 0.000 0.209 8 L C 2.113 179.015 176.870 0.053 0.000 1.083 8 L CA 1.962 56.672 54.840 -0.216 0.000 0.752 8 L CB -0.922 40.958 42.059 -0.298 0.000 0.899 8 L HN 0.820 nan 8.230 nan 0.000 0.433 9 S N -0.719 114.972 115.700 -0.015 0.000 2.359 9 S HA -0.230 4.238 4.470 -0.005 0.000 0.224 9 S C 1.872 176.520 174.600 0.080 0.000 1.035 9 S CA 1.710 59.925 58.200 0.026 0.000 1.018 9 S CB -0.315 62.897 63.200 0.019 0.000 0.876 9 S HN 0.657 nan 8.310 nan 0.000 0.448 10 E N -0.915 119.354 120.200 0.115 0.000 2.152 10 E HA -0.141 4.206 4.350 -0.005 0.000 0.192 10 E C 1.691 178.398 176.600 0.178 0.000 0.983 10 E CA 1.006 57.480 56.400 0.125 0.000 0.818 10 E CB -0.255 29.522 29.700 0.128 0.000 0.758 10 E HN 0.800 nan 8.360 nan 0.000 0.467 11 W N 1.661 123.018 121.300 0.096 0.000 2.358 11 W HA -0.130 4.527 4.660 -0.006 0.000 0.303 11 W C 1.801 178.365 176.519 0.074 0.000 1.208 11 W CA 1.285 58.717 57.345 0.146 0.000 1.274 11 W CB -0.123 29.553 29.460 0.360 0.000 1.138 11 W HN -0.095 nan 8.180 nan 0.000 0.515 12 I N 0.744 121.443 120.570 0.216 0.000 2.286 12 I HA -0.314 3.853 4.170 -0.005 0.000 0.248 12 I C 2.547 178.574 176.117 -0.151 0.000 1.115 12 I CA 1.757 63.007 61.300 -0.085 0.000 1.392 12 I CB -0.692 37.190 38.000 -0.197 0.000 1.065 12 I HN -0.010 nan 8.210 nan 0.000 0.418 13 K N 0.988 121.357 120.400 -0.052 0.000 2.057 13 K HA -0.253 4.064 4.320 -0.005 0.000 0.207 13 K C 2.056 178.610 176.600 -0.077 0.000 1.049 13 K CA 1.668 57.930 56.287 -0.040 0.000 0.931 13 K CB 0.043 32.546 32.500 0.005 0.000 0.714 13 K HN 0.040 nan 8.250 nan 0.000 0.440 14 E N 0.700 120.856 120.200 -0.074 0.000 2.106 14 E HA -0.148 4.199 4.350 -0.005 0.000 0.192 14 E C 1.779 178.300 176.600 -0.132 0.000 0.984 14 E CA 0.690 57.072 56.400 -0.031 0.000 0.806 14 E CB -0.176 29.543 29.700 0.031 0.000 0.750 14 E HN 0.256 nan 8.360 nan 0.000 0.458 15 L N 1.034 121.979 121.223 -0.464 0.000 2.046 15 L HA -0.119 4.218 4.340 -0.005 0.000 0.208 15 L C 2.132 178.671 176.870 -0.552 0.000 1.077 15 L CA 1.957 56.201 54.840 -0.994 0.000 0.747 15 L CB -0.499 40.801 42.059 -1.264 0.000 0.896 15 L HN 0.020 nan 8.230 nan 0.000 0.432 16 K N -0.478 119.725 120.400 -0.329 0.000 2.063 16 K HA -0.219 4.098 4.320 -0.005 0.000 0.208 16 K C 2.105 178.619 176.600 -0.144 0.000 1.048 16 K CA 1.697 57.869 56.287 -0.192 0.000 0.928 16 K CB -0.043 32.400 32.500 -0.096 0.000 0.713 16 K HN 0.339 nan 8.250 nan 0.000 0.442 17 K N -0.041 120.290 120.400 -0.114 0.000 2.026 17 K HA -0.122 4.195 4.320 -0.005 0.000 0.208 17 K C 2.170 178.735 176.600 -0.058 0.000 1.048 17 K CA 1.338 57.590 56.287 -0.058 0.000 0.929 17 K CB -0.189 32.293 32.500 -0.029 0.000 0.713 17 K HN 0.193 nan 8.250 nan 0.000 0.439 18 A N 1.635 124.396 122.820 -0.099 0.000 2.019 18 A HA -0.149 4.168 4.320 -0.005 0.000 0.219 18 A C 2.122 179.635 177.584 -0.119 0.000 1.164 18 A CA 1.880 53.871 52.037 -0.077 0.000 0.644 18 A CB -0.601 18.350 19.000 -0.082 0.000 0.805 18 A HN 0.400 nan 8.150 nan 0.000 0.449 19 S N -0.791 114.791 115.700 -0.197 0.000 2.547 19 S HA -0.068 4.399 4.470 -0.005 0.000 0.235 19 S C 1.607 176.151 174.600 -0.092 0.000 0.980 19 S CA 1.033 59.113 58.200 -0.199 0.000 0.941 19 S CB -0.252 62.808 63.200 -0.233 0.000 0.763 19 S HN 0.499 nan 8.310 nan 0.000 0.532 20 R N 0.817 121.317 120.500 0.001 0.000 2.276 20 R HA 0.281 4.619 4.340 -0.005 0.000 0.196 20 R C 1.610 178.059 176.300 0.248 0.000 0.961 20 R CA 0.755 56.922 56.100 0.112 0.000 1.024 20 R CB 0.046 30.389 30.300 0.072 0.000 0.940 20 R HN 0.430 nan 8.270 nan 0.000 0.480 21 E N -0.999 119.322 120.200 0.202 0.000 2.490 21 E HA 0.337 4.684 4.350 -0.005 0.000 0.209 21 E C -0.231 176.585 176.600 0.360 0.000 0.971 21 E CA 0.212 56.776 56.400 0.273 0.000 0.988 21 E CB 1.243 31.027 29.700 0.140 0.000 1.029 21 E HN 0.147 nan 8.360 nan 0.000 0.496 22 A N 0.603 123.519 122.820 0.160 0.000 2.572 22 A HA 0.573 4.890 4.320 -0.005 0.000 0.295 22 A C -0.651 176.722 177.584 -0.352 0.000 1.072 22 A CA -0.600 51.453 52.037 0.027 0.000 0.691 22 A CB 1.528 20.545 19.000 0.029 0.000 1.291 22 A HN -0.072 nan 8.150 nan 0.000 0.404 23 V N 2.067 121.685 119.914 -0.494 0.000 2.607 23 V HA 0.344 4.462 4.120 -0.005 0.000 0.289 23 V C 0.050 175.923 176.094 -0.369 0.000 1.053 23 V CA -0.080 61.846 62.300 -0.623 0.000 0.996 23 V CB 1.204 32.590 31.823 -0.727 0.000 0.995 23 V HN 0.655 nan 8.190 nan 0.000 0.476 24 I N 5.077 125.439 120.570 -0.347 0.000 2.353 24 I HA 0.391 4.558 4.170 -0.005 0.000 0.293 24 I C -0.441 175.516 176.117 -0.267 0.000 0.992 24 I CA -0.267 60.860 61.300 -0.288 0.000 1.268 24 I CB 1.227 39.057 38.000 -0.283 0.000 1.387 24 I HN 0.324 nan 8.210 nan 0.000 0.478 25 L N 7.297 128.343 121.223 -0.294 0.000 2.313 25 L HA 0.665 5.002 4.340 -0.005 0.000 0.283 25 L C -0.283 176.244 176.870 -0.572 0.000 1.013 25 L CA -0.805 53.843 54.840 -0.320 0.000 0.816 25 L CB 1.639 43.562 42.059 -0.228 0.000 1.236 25 L HN 0.408 nan 8.230 nan 0.000 0.419 26 V N -0.906 118.795 119.914 -0.355 0.000 3.158 26 V HA 0.534 4.652 4.120 -0.005 0.000 0.311 26 V C 0.377 176.512 176.094 0.068 0.000 1.181 26 V CA -0.650 61.467 62.300 -0.305 0.000 1.054 26 V CB 2.489 34.244 31.823 -0.113 0.000 1.085 26 V HN 0.666 nan 8.190 nan 0.000 0.446 27 E N 1.202 121.561 120.200 0.265 0.000 2.042 27 E HA 0.218 4.566 4.350 -0.005 0.000 0.189 27 E C 0.830 177.553 176.600 0.206 0.000 0.974 27 E CA 1.490 58.115 56.400 0.376 0.000 0.806 27 E CB 0.173 30.129 29.700 0.426 0.000 0.769 27 E HN 1.016 nan 8.360 nan 0.000 0.451 28 G N -0.095 108.790 108.800 0.142 0.000 2.568 28 G HA2 0.247 4.204 3.960 -0.005 0.000 0.313 28 G HA3 0.247 4.204 3.960 -0.005 0.000 0.313 28 G C 0.382 175.316 174.900 0.056 0.000 1.227 28 G CA -0.319 44.835 45.100 0.089 0.000 0.979 28 G HN 0.039 nan 8.290 nan 0.000 0.486 29 K N -0.263 120.161 120.400 0.040 0.000 2.147 29 K HA -0.084 4.233 4.320 -0.005 0.000 0.205 29 K C 1.850 178.464 176.600 0.023 0.000 1.049 29 K CA 1.220 57.523 56.287 0.025 0.000 0.936 29 K CB -0.017 32.494 32.500 0.018 0.000 0.722 29 K HN 0.451 nan 8.250 nan 0.000 0.446 30 N N 1.118 119.833 118.700 0.025 0.000 2.331 30 N HA -0.116 4.622 4.740 -0.005 0.000 0.180 30 N C 0.918 176.452 175.510 0.039 0.000 1.019 30 N CA 1.033 54.098 53.050 0.024 0.000 0.881 30 N CB -0.018 38.478 38.487 0.014 0.000 0.972 30 N HN 0.285 nan 8.380 nan 0.000 0.435 31 D N 0.927 121.355 120.400 0.048 0.000 2.123 31 D HA -0.117 4.520 4.640 -0.005 0.000 0.200 31 D C 1.848 178.176 176.300 0.047 0.000 0.976 31 D CA 0.843 54.879 54.000 0.060 0.000 0.831 31 D CB 0.014 40.852 40.800 0.064 0.000 0.974 31 D HN 0.294 nan 8.370 nan 0.000 0.469 32 K N 1.237 121.653 120.400 0.027 0.000 2.097 32 K HA -0.119 4.198 4.320 -0.005 0.000 0.206 32 K C 1.901 178.513 176.600 0.021 0.000 1.049 32 K CA 1.021 57.314 56.287 0.010 0.000 0.933 32 K CB 0.198 32.697 32.500 -0.002 0.000 0.717 32 K HN -0.056 nan 8.250 nan 0.000 0.442 33 K N -0.016 120.398 120.400 0.023 0.000 2.057 33 K HA -0.090 4.227 4.320 -0.005 0.000 0.206 33 K C 2.144 178.765 176.600 0.035 0.000 1.050 33 K CA 1.134 57.432 56.287 0.018 0.000 0.935 33 K CB -0.119 32.387 32.500 0.011 0.000 0.715 33 K HN 0.196 nan 8.250 nan 0.000 0.439 34 A N 1.415 124.276 122.820 0.067 0.000 1.902 34 A HA -0.142 4.175 4.320 -0.005 0.000 0.217 34 A C 2.098 179.810 177.584 0.213 0.000 1.181 34 A CA 1.300 53.411 52.037 0.124 0.000 0.623 34 A CB -0.604 18.485 19.000 0.148 0.000 0.818 34 A HN 0.161 nan 8.150 nan 0.000 0.443 35 L N -0.889 120.438 121.223 0.172 0.000 2.093 35 L HA -0.116 4.221 4.340 -0.005 0.000 0.208 35 L C 2.849 179.813 176.870 0.156 0.000 1.085 35 L CA 1.290 56.248 54.840 0.197 0.000 0.755 35 L CB -0.377 41.725 42.059 0.073 0.000 0.904 35 L HN 0.477 nan 8.230 nan 0.000 0.435 36 S N 0.057 115.797 115.700 0.067 0.000 2.400 36 S HA -0.193 4.275 4.470 -0.005 0.000 0.232 36 S C 1.943 176.536 174.600 -0.012 0.000 1.025 36 S CA 1.301 59.514 58.200 0.020 0.000 0.993 36 S CB -0.058 63.141 63.200 -0.002 0.000 0.808 36 S HN 0.344 nan 8.310 nan 0.000 0.478 37 K N -0.449 119.914 120.400 -0.062 0.000 2.280 37 K HA -0.048 4.270 4.320 -0.005 0.000 0.202 37 K C 0.602 176.978 176.600 -0.373 0.000 1.047 37 K CA 1.069 57.208 56.287 -0.247 0.000 0.942 37 K CB -0.206 32.065 32.500 -0.380 0.000 0.739 37 K HN 0.450 nan 8.250 nan 0.000 0.457 38 F N 0.573 120.524 119.950 0.002 0.000 2.639 38 F HA 0.148 4.672 4.527 -0.005 0.000 0.300 38 F C 0.437 176.227 175.800 -0.017 0.000 1.109 38 F CA -0.215 57.786 58.000 0.001 0.000 1.335 38 F CB 0.263 39.273 39.000 0.016 0.000 1.014 38 F HN -0.191 nan 8.300 nan 0.000 0.537 39 S N 0.557 116.304 115.700 0.078 0.000 3.586 39 S HA -0.212 4.255 4.470 -0.005 0.000 0.309 39 S C 0.158 174.775 174.600 0.029 0.000 1.195 39 S CA 0.239 58.462 58.200 0.039 0.000 0.895 39 S CB -2.074 61.146 63.200 0.032 0.000 0.983 39 S HN 0.353 nan 8.310 nan 0.000 0.563 40 I N 1.262 121.855 120.570 0.039 0.000 2.307 40 I HA 0.235 4.402 4.170 -0.005 0.000 0.287 40 I C 1.044 177.141 176.117 -0.034 0.000 1.054 40 I CA -0.465 60.823 61.300 -0.021 0.000 1.218 40 I CB 0.939 38.914 38.000 -0.041 0.000 1.398 40 I HN -0.018 nan 8.210 nan 0.000 0.475 41 K N 2.802 123.172 120.400 -0.050 0.000 2.370 41 K HA 0.100 4.417 4.320 -0.005 0.000 0.194 41 K C 0.701 177.248 176.600 -0.087 0.000 1.070 41 K CA 0.226 56.483 56.287 -0.051 0.000 0.998 41 K CB -0.039 32.444 32.500 -0.027 0.000 0.911 41 K HN 0.330 nan 8.250 nan 0.000 0.533 42 N N 2.037 120.656 118.700 -0.134 0.000 2.971 42 N HA 0.038 4.775 4.740 -0.005 0.000 0.294 42 N C -1.374 173.979 175.510 -0.262 0.000 1.210 42 N CA 0.088 53.004 53.050 -0.224 0.000 1.157 42 N CB -0.270 38.028 38.487 -0.316 0.000 1.450 42 N HN -0.230 nan 8.380 nan 0.000 0.527 43 V N 2.835 122.636 119.914 -0.188 0.000 2.789 43 V HA 0.502 4.620 4.120 -0.005 0.000 0.311 43 V C 0.046 176.059 176.094 -0.135 0.000 1.073 43 V CA -0.835 61.361 62.300 -0.173 0.000 0.921 43 V CB 2.092 33.842 31.823 -0.121 0.000 1.009 43 V HN 0.175 nan 8.190 nan 0.000 0.426 44 I N 4.053 124.541 120.570 -0.136 0.000 2.436 44 I HA 0.421 4.588 4.170 -0.005 0.000 0.289 44 I C -0.994 175.096 176.117 -0.044 0.000 1.010 44 I CA -0.588 60.662 61.300 -0.083 0.000 1.098 44 I CB 2.112 40.060 38.000 -0.088 0.000 1.266 44 I HN 0.725 nan 8.210 nan 0.000 0.434 45 D N 6.561 126.959 120.400 -0.005 0.000 2.198 45 D HA 0.117 4.755 4.640 -0.005 0.000 0.245 45 D C 0.494 176.841 176.300 0.078 0.000 1.079 45 D CA -0.629 53.394 54.000 0.039 0.000 0.854 45 D CB 2.636 43.458 40.800 0.036 0.000 1.148 45 D HN 0.305 nan 8.370 nan 0.000 0.456 46 L N 2.259 123.572 121.223 0.150 0.000 2.109 46 L HA -0.012 4.325 4.340 -0.005 0.000 0.207 46 L C 1.072 178.021 176.870 0.131 0.000 1.086 46 L CA 0.972 55.919 54.840 0.177 0.000 0.760 46 L CB -0.395 41.841 42.059 0.295 0.000 0.910 46 L HN 0.495 nan 8.230 nan 0.000 0.437 47 S N -0.254 115.522 115.700 0.127 0.000 2.546 47 S HA 0.346 4.814 4.470 -0.005 0.000 0.290 47 S C 1.187 175.818 174.600 0.051 0.000 1.290 47 S CA 0.568 58.821 58.200 0.090 0.000 1.069 47 S CB -0.169 63.083 63.200 0.088 0.000 0.846 47 S HN 0.903 nan 8.310 nan 0.000 0.495 48 G N 3.850 112.667 108.800 0.027 0.000 2.175 48 G HA2 -0.191 3.767 3.960 -0.005 0.000 0.244 48 G HA3 -0.191 3.767 3.960 -0.005 0.000 0.244 48 G C -0.170 174.729 174.900 -0.001 0.000 0.982 48 G CA 0.331 45.437 45.100 0.009 0.000 0.641 48 G HN 0.735 nan 8.290 nan 0.000 0.527 49 K N -0.118 120.281 120.400 -0.002 0.000 2.385 49 K HA 0.622 4.939 4.320 -0.005 0.000 0.248 49 K C 0.229 176.787 176.600 -0.071 0.000 0.955 49 K CA -1.047 55.233 56.287 -0.012 0.000 0.816 49 K CB 1.848 34.364 32.500 0.025 0.000 1.250 49 K HN 0.176 nan 8.250 nan 0.000 0.434 50 R N 0.848 121.296 120.500 -0.086 0.000 2.582 50 R HA 0.114 4.451 4.340 -0.005 0.000 0.271 50 R C 0.601 176.850 176.300 -0.085 0.000 1.078 50 R CA -0.267 55.724 56.100 -0.182 0.000 1.127 50 R CB 0.156 30.391 30.300 -0.108 0.000 1.038 50 R HN 0.577 nan 8.270 nan 0.000 0.500 51 Y N 0.920 121.224 120.300 0.006 0.000 2.207 51 Y HA -0.201 4.351 4.550 0.003 0.000 0.287 51 Y C 2.318 178.226 175.900 0.014 0.000 1.156 51 Y CA 1.310 59.413 58.100 0.005 0.000 1.182 51 Y CB -0.806 37.651 38.460 -0.005 0.000 0.979 51 Y HN 0.758 nan 8.280 nan 0.000 0.521 52 A N -0.005 122.903 122.820 0.146 0.000 2.070 52 A HA -0.158 4.159 4.320 -0.005 0.000 0.220 52 A C 1.848 179.480 177.584 0.079 0.000 1.159 52 A CA 1.694 53.794 52.037 0.106 0.000 0.656 52 A CB -0.588 18.458 19.000 0.077 0.000 0.800 52 A HN 0.340 nan 8.150 nan 0.000 0.453 53 D N -0.182 120.252 120.400 0.057 0.000 2.144 53 D HA -0.098 4.539 4.640 -0.005 0.000 0.199 53 D C 2.026 178.355 176.300 0.049 0.000 0.984 53 D CA 1.324 55.351 54.000 0.045 0.000 0.834 53 D CB -0.294 40.522 40.800 0.026 0.000 0.955 53 D HN 0.252 nan 8.370 nan 0.000 0.465 54 V N 0.665 120.610 119.914 0.051 0.000 2.358 54 V HA -0.194 3.923 4.120 -0.005 0.000 0.246 54 V C 2.668 178.750 176.094 -0.019 0.000 1.047 54 V CA 0.937 63.244 62.300 0.011 0.000 1.035 54 V CB -0.424 31.407 31.823 0.013 0.000 0.658 54 V HN 0.051 nan 8.190 nan 0.000 0.452 55 V N -0.345 119.584 119.914 0.025 0.000 2.287 55 V HA -0.189 3.928 4.120 -0.005 0.000 0.248 55 V C 1.215 177.410 176.094 0.169 0.000 1.053 55 V CA 1.410 63.766 62.300 0.093 0.000 1.027 55 V CB -0.628 31.306 31.823 0.185 0.000 0.646 55 V HN 0.546 nan 8.190 nan 0.000 0.447 59 E N 1.883 122.329 120.200 0.411 0.000 2.694 59 E HA 0.138 4.486 4.350 -0.005 0.000 0.250 59 E C 1.309 178.009 176.600 0.167 0.000 0.963 59 E CA 1.244 57.826 56.400 0.303 0.000 0.949 59 E CB 0.342 30.163 29.700 0.202 0.000 0.911 59 E HN 0.374 nan 8.360 nan 0.000 0.500 60 G N 4.218 113.077 108.800 0.097 0.000 2.189 60 G HA2 -0.349 3.608 3.960 -0.005 0.000 0.267 60 G HA3 -0.349 3.608 3.960 -0.005 0.000 0.267 60 G C 0.749 175.645 174.900 -0.006 0.000 0.975 60 G CA 0.920 46.036 45.100 0.027 0.000 0.644 60 G HN 0.636 nan 8.290 nan 0.000 0.537 61 K N -2.178 118.243 120.400 0.034 0.000 2.380 61 K HA 0.275 4.592 4.320 -0.005 0.000 0.200 61 K C 0.230 176.562 176.600 -0.446 0.000 1.201 61 K CA 0.390 56.574 56.287 -0.171 0.000 0.916 61 K CB 0.679 33.171 32.500 -0.013 0.000 1.187 61 K HN 0.330 nan 8.250 nan 0.000 0.498 62 W N 1.025 122.411 121.300 0.143 0.000 2.915 62 W HA 0.316 4.973 4.660 -0.005 0.000 0.337 62 W C 0.403 177.075 176.519 0.254 0.000 1.102 62 W CA -0.618 56.816 57.345 0.148 0.000 1.224 62 W CB 1.401 30.923 29.460 0.103 0.000 1.416 62 W HN -0.056 nan 8.180 nan 0.000 0.503 63 E N 0.788 121.217 120.200 0.382 0.000 2.389 63 E HA 0.057 4.405 4.350 -0.005 0.000 0.199 63 E C 0.249 177.070 176.600 0.368 0.000 0.978 63 E CA 0.279 56.859 56.400 0.301 0.000 0.912 63 E CB 0.865 30.644 29.700 0.131 0.000 0.907 63 E HN 0.174 nan 8.360 nan 0.000 0.494 64 K N 1.208 121.813 120.400 0.342 0.000 2.316 64 K HA 0.463 4.780 4.320 -0.005 0.000 0.251 64 K C -1.480 175.216 176.600 0.160 0.000 0.934 64 K CA -0.534 55.897 56.287 0.240 0.000 0.802 64 K CB 2.087 34.694 32.500 0.178 0.000 1.171 64 K HN -0.197 nan 8.250 nan 0.000 0.426 65 V N 5.194 125.159 119.914 0.085 0.000 2.638 65 V HA 0.414 4.532 4.120 -0.005 0.000 0.306 65 V C -0.405 175.678 176.094 -0.019 0.000 1.052 65 V CA -0.845 61.438 62.300 -0.029 0.000 0.885 65 V CB 1.747 33.514 31.823 -0.094 0.000 0.999 65 V HN 0.703 nan 8.190 nan 0.000 0.424 66 I N 5.462 125.986 120.570 -0.077 0.000 2.304 66 I HA 0.339 4.507 4.170 -0.005 0.000 0.291 66 I C -0.311 175.747 176.117 -0.099 0.000 1.018 66 I CA -0.261 61.009 61.300 -0.050 0.000 1.260 66 I CB 1.043 38.967 38.000 -0.127 0.000 1.390 66 I HN 0.354 nan 8.210 nan 0.000 0.475 67 L N 7.583 128.785 121.223 -0.035 0.000 2.281 67 L HA 0.349 4.686 4.340 -0.005 0.000 0.285 67 L C 0.034 176.823 176.870 -0.136 0.000 1.074 67 L CA -0.182 54.596 54.840 -0.104 0.000 0.817 67 L CB 0.732 42.849 42.059 0.095 0.000 1.168 67 L HN 0.560 nan 8.230 nan 0.000 0.434 68 L N 4.720 125.702 121.223 -0.402 0.000 2.783 68 L HA 0.363 4.700 4.340 -0.005 0.000 0.265 68 L C -0.720 175.969 176.870 -0.302 0.000 1.398 68 L CA -0.238 54.476 54.840 -0.210 0.000 0.802 68 L CB 0.300 42.293 42.059 -0.110 0.000 1.126 68 L HN 0.410 nan 8.230 nan 0.000 0.529 69 F N -0.457 119.539 119.950 0.077 0.000 2.370 69 F HA 0.277 4.803 4.527 -0.001 0.000 0.324 69 F C 1.214 177.061 175.800 0.079 0.000 1.116 69 F CA -0.558 57.488 58.000 0.076 0.000 1.123 69 F CB 0.484 39.513 39.000 0.048 0.000 1.238 69 F HN 0.129 nan 8.300 nan 0.000 0.536 70 D N 1.055 121.633 120.400 0.297 0.000 2.390 70 D HA 0.015 4.653 4.640 -0.005 0.000 0.236 70 D C 0.899 177.258 176.300 0.099 0.000 1.189 70 D CA 0.325 54.424 54.000 0.165 0.000 0.887 70 D CB 0.625 41.547 40.800 0.204 0.000 1.198 70 D HN 0.423 nan 8.370 nan 0.000 0.444 71 L N 0.899 122.118 121.223 -0.007 0.000 2.653 71 L HA 0.045 4.382 4.340 -0.005 0.000 0.232 71 L C 0.765 177.613 176.870 -0.038 0.000 1.169 71 L CA -0.234 54.594 54.840 -0.019 0.000 0.951 71 L CB -0.489 41.542 42.059 -0.048 0.000 1.181 71 L HN 0.339 nan 8.230 nan 0.000 0.460 72 D N -2.439 117.943 120.400 -0.030 0.000 2.478 72 D HA 0.080 4.717 4.640 -0.005 0.000 0.263 72 D C 1.028 177.354 176.300 0.044 0.000 1.153 72 D CA -0.496 53.500 54.000 -0.005 0.000 1.038 72 D CB 0.655 41.458 40.800 0.004 0.000 1.120 72 D HN -0.230 nan 8.370 nan 0.000 0.564 73 T N -0.987 113.598 114.554 0.052 0.000 2.684 73 T HA -0.247 4.100 4.350 -0.005 0.000 0.267 73 T C 1.574 176.311 174.700 0.061 0.000 1.036 73 T CA 1.671 63.798 62.100 0.046 0.000 1.148 73 T CB -0.620 68.275 68.868 0.046 0.000 0.863 73 T HN 0.518 nan 8.240 nan 0.000 0.436 74 H N 0.882 119.962 119.070 0.017 0.000 2.352 74 H HA -0.067 4.485 4.556 -0.007 0.000 0.299 74 H C 2.492 177.818 175.328 -0.003 0.000 1.097 74 H CA 1.816 57.873 56.048 0.015 0.000 1.311 74 H CB -0.645 29.145 29.762 0.047 0.000 1.377 74 H HN 0.437 nan 8.280 nan 0.000 0.504 75 G N 0.010 108.899 108.800 0.149 0.000 2.408 75 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.217 75 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.217 75 G C 1.745 176.639 174.900 -0.011 0.000 1.150 75 G CA 0.757 45.921 45.100 0.107 0.000 0.776 75 G HN 0.393 nan 8.290 nan 0.000 0.542 76 E N 0.791 120.986 120.200 -0.008 0.000 2.106 76 E HA -0.031 4.316 4.350 -0.005 0.000 0.192 76 E C 2.597 179.136 176.600 -0.101 0.000 0.984 76 E CA 0.832 57.214 56.400 -0.029 0.000 0.806 76 E CB -0.183 29.509 29.700 -0.013 0.000 0.750 76 E HN 0.419 nan 8.360 nan 0.000 0.458 77 R N -0.192 120.222 120.500 -0.143 0.000 2.075 77 R HA -0.015 4.322 4.340 -0.005 0.000 0.232 77 R C 2.505 178.632 176.300 -0.289 0.000 1.126 77 R CA 1.589 57.578 56.100 -0.185 0.000 0.963 77 R CB -0.378 29.813 30.300 -0.182 0.000 0.858 77 R HN 0.272 nan 8.270 nan 0.000 0.435 78 I N 0.841 121.159 120.570 -0.420 0.000 2.252 78 I HA -0.260 3.907 4.170 -0.005 0.000 0.245 78 I C 2.130 177.818 176.117 -0.715 0.000 1.102 78 I CA 1.163 62.075 61.300 -0.647 0.000 1.385 78 I CB -0.385 37.090 38.000 -0.875 0.000 1.064 78 I HN 0.213 nan 8.210 nan 0.000 0.414 79 N N 0.600 119.000 118.700 -0.499 0.000 2.069 79 N HA -0.238 4.499 4.740 -0.005 0.000 0.191 79 N C 1.956 177.404 175.510 -0.104 0.000 1.031 79 N CA 1.496 54.465 53.050 -0.134 0.000 0.852 79 N CB 0.060 38.610 38.487 0.105 0.000 1.018 79 N HN 0.174 nan 8.380 nan 0.000 0.423 80 Q N 0.382 120.106 119.800 -0.126 0.000 2.084 80 Q HA -0.096 4.241 4.340 -0.005 0.000 0.202 80 Q C 0.930 176.849 176.000 -0.136 0.000 0.978 80 Q CA 1.021 56.766 55.803 -0.097 0.000 0.844 80 Q CB -0.620 28.066 28.738 -0.086 0.000 0.898 80 Q HN 0.326 nan 8.270 nan 0.000 0.426 84 E N 1.651 121.841 120.200 -0.017 0.000 2.051 84 E HA -0.135 4.212 4.350 -0.005 0.000 0.192 84 E C 1.834 178.441 176.600 0.012 0.000 0.991 84 E CA 1.752 58.148 56.400 -0.007 0.000 0.799 84 E CB -0.159 29.523 29.700 -0.030 0.000 0.748 84 E HN 0.318 nan 8.360 nan 0.000 0.449 85 L N 0.165 121.383 121.223 -0.009 0.000 1.994 85 L HA -0.088 4.249 4.340 -0.005 0.000 0.208 85 L C 2.264 179.192 176.870 0.097 0.000 1.071 85 L CA 1.744 56.601 54.840 0.028 0.000 0.745 85 L CB -0.709 41.346 42.059 -0.007 0.000 0.892 85 L HN 0.280 nan 8.230 nan 0.000 0.431 86 L N -0.567 120.713 121.223 0.096 0.000 2.046 86 L HA -0.211 4.126 4.340 -0.005 0.000 0.208 86 L C 2.703 179.740 176.870 0.279 0.000 1.077 86 L CA 1.558 56.520 54.840 0.204 0.000 0.747 86 L CB -0.877 41.229 42.059 0.079 0.000 0.896 86 L HN 0.535 nan 8.230 nan 0.000 0.432 87 S N -0.753 115.042 115.700 0.158 0.000 2.382 87 S HA -0.187 4.280 4.470 -0.005 0.000 0.228 87 S C 2.143 176.801 174.600 0.097 0.000 1.027 87 S CA 1.148 59.423 58.200 0.124 0.000 0.991 87 S CB -0.661 62.585 63.200 0.077 0.000 0.823 87 S HN 0.541 nan 8.310 nan 0.000 0.469 88 S N 1.292 117.045 115.700 0.090 0.000 2.423 88 S HA -0.040 4.427 4.470 -0.005 0.000 0.231 88 S C 1.685 176.327 174.600 0.069 0.000 1.014 88 S CA 0.578 58.817 58.200 0.065 0.000 0.965 88 S CB -0.460 62.774 63.200 0.056 0.000 0.785 88 S HN 0.498 nan 8.310 nan 0.000 0.495 89 Q N 0.535 120.409 119.800 0.123 0.000 2.360 89 Q HA 0.310 4.647 4.340 -0.005 0.000 0.202 89 Q C 1.357 177.302 176.000 -0.092 0.000 0.915 89 Q CA 0.634 56.493 55.803 0.093 0.000 0.943 89 Q CB 0.253 29.156 28.738 0.276 0.000 1.064 89 Q HN 0.808 nan 8.270 nan 0.000 0.511 90 G N 0.569 109.330 108.800 -0.065 0.000 2.159 90 G HA2 -0.240 3.718 3.960 -0.005 0.000 0.227 90 G HA3 -0.240 3.718 3.960 -0.005 0.000 0.227 90 G C -0.192 174.568 174.900 -0.233 0.000 0.986 90 G CA -0.397 44.600 45.100 -0.172 0.000 0.651 90 G HN 0.243 nan 8.290 nan 0.000 0.523 91 F N 0.375 120.352 119.950 0.045 0.000 2.371 91 F HA 0.665 5.189 4.527 -0.005 0.000 0.329 91 F C 1.156 176.986 175.800 0.049 0.000 1.107 91 F CA -0.802 57.231 58.000 0.056 0.000 1.137 91 F CB 0.906 39.945 39.000 0.065 0.000 1.214 91 F HN -0.079 nan 8.300 nan 0.000 0.536 92 L N 3.119 124.495 121.223 0.254 0.000 2.276 92 L HA 0.412 4.749 4.340 -0.005 0.000 0.286 92 L C -0.690 176.276 176.870 0.159 0.000 1.061 92 L CA -0.736 54.199 54.840 0.159 0.000 0.807 92 L CB 0.962 43.096 42.059 0.124 0.000 1.177 92 L HN 0.267 nan 8.230 nan 0.000 0.429 93 V N 2.328 122.314 119.914 0.121 0.000 2.370 93 V HA 0.222 4.339 4.120 -0.005 0.000 0.279 93 V C -0.263 175.881 176.094 0.083 0.000 1.029 93 V CA -0.511 61.848 62.300 0.098 0.000 0.870 93 V CB 1.700 33.577 31.823 0.090 0.000 0.984 93 V HN 0.606 nan 8.190 nan 0.000 0.451 94 D N 3.643 124.094 120.400 0.085 0.000 2.349 94 D HA 0.303 4.941 4.640 -0.005 0.000 0.232 94 D C 0.510 176.876 176.300 0.109 0.000 1.071 94 D CA -0.253 53.804 54.000 0.095 0.000 0.832 94 D CB 1.661 42.538 40.800 0.128 0.000 1.086 94 D HN 0.648 nan 8.370 nan 0.000 0.504 95 E N 2.288 122.542 120.200 0.090 0.000 2.526 95 E HA 0.054 4.401 4.350 -0.005 0.000 0.208 95 E C 0.986 177.644 176.600 0.098 0.000 0.997 95 E CA -0.224 56.237 56.400 0.102 0.000 0.961 95 E CB 0.457 30.203 29.700 0.077 0.000 1.030 95 E HN 0.377 nan 8.360 nan 0.000 0.483 96 N N 0.735 119.460 118.700 0.042 0.000 2.104 96 N HA -0.162 4.575 4.740 -0.005 0.000 0.190 96 N C 1.382 176.878 175.510 -0.024 0.000 1.024 96 N CA 1.239 54.258 53.050 -0.052 0.000 0.853 96 N CB -0.217 38.137 38.487 -0.222 0.000 1.008 96 N HN 0.155 nan 8.380 nan 0.000 0.424 97 F N 1.232 121.250 119.950 0.112 0.000 2.146 97 F HA -0.005 4.519 4.527 -0.005 0.000 0.298 97 F C 2.650 178.734 175.800 0.473 0.000 1.096 97 F CA 0.836 58.993 58.000 0.262 0.000 1.275 97 F CB -0.306 38.693 39.000 -0.002 0.000 1.008 97 F HN -0.021 nan 8.300 nan 0.000 0.480 98 R N 0.497 121.261 120.500 0.441 0.000 2.075 98 R HA -0.144 4.193 4.340 -0.005 0.000 0.232 98 R C 1.983 178.384 176.300 0.169 0.000 1.126 98 R CA 1.620 57.894 56.100 0.290 0.000 0.963 98 R CB -0.262 30.154 30.300 0.193 0.000 0.858 98 R HN 0.153 nan 8.270 nan 0.000 0.435 99 N N 0.089 118.870 118.700 0.134 0.000 2.223 99 N HA -0.178 4.559 4.740 -0.005 0.000 0.185 99 N C 1.396 176.891 175.510 -0.025 0.000 1.016 99 N CA 1.009 54.082 53.050 0.038 0.000 0.863 99 N CB -0.334 38.169 38.487 0.026 0.000 0.983 99 N HN 0.183 nan 8.380 nan 0.000 0.429 100 F N 1.478 121.368 119.950 -0.100 0.000 2.171 100 F HA 0.012 4.536 4.527 -0.005 0.000 0.300 100 F C 1.975 177.443 175.800 -0.553 0.000 1.090 100 F CA 0.804 58.640 58.000 -0.274 0.000 1.293 100 F CB -0.106 38.829 39.000 -0.109 0.000 1.013 100 F HN -0.040 nan 8.300 nan 0.000 0.486 101 L N -0.236 120.836 121.223 -0.250 0.000 2.275 101 L HA -0.210 4.127 4.340 -0.005 0.000 0.215 101 L C 2.058 178.745 176.870 -0.305 0.000 1.119 101 L CA 1.053 55.675 54.840 -0.363 0.000 0.790 101 L CB -0.652 41.264 42.059 -0.237 0.000 0.919 101 L HN 0.071 nan 8.230 nan 0.000 0.443 102 K N 0.917 121.155 120.400 -0.270 0.000 2.360 102 K HA -0.177 4.141 4.320 -0.005 0.000 0.201 102 K C 1.896 178.340 176.600 -0.260 0.000 1.046 102 K CA 1.142 57.304 56.287 -0.208 0.000 0.945 102 K CB -0.038 32.366 32.500 -0.160 0.000 0.750 102 K HN 0.461 nan 8.250 nan 0.000 0.464 103 K N -0.696 119.423 120.400 -0.469 0.000 2.400 103 K HA -0.002 4.315 4.320 -0.005 0.000 0.194 103 K C 0.119 176.574 176.600 -0.242 0.000 1.033 103 K CA 0.056 56.072 56.287 -0.450 0.000 1.021 103 K CB 0.229 32.299 32.500 -0.716 0.000 0.808 103 K HN -0.057 nan 8.250 nan 0.000 0.505 104 W N 1.469 122.668 121.300 -0.168 0.000 2.671 104 W HA 0.304 4.962 4.660 -0.005 0.000 0.360 104 W C -0.128 176.322 176.519 -0.115 0.000 1.128 104 W CA -1.803 55.460 57.345 -0.136 0.000 1.184 104 W CB 0.111 29.480 29.460 -0.150 0.000 1.415 104 W HN -0.110 nan 8.180 nan 0.000 0.604 105 N N 2.197 120.993 118.700 0.160 0.000 2.739 105 N HA 0.245 4.982 4.740 -0.005 0.000 0.266 105 N C -1.200 174.331 175.510 0.034 0.000 1.168 105 N CA 0.223 53.307 53.050 0.057 0.000 1.055 105 N CB -0.631 37.873 38.487 0.028 0.000 1.393 105 N HN 0.439 nan 8.380 nan 0.000 0.514 106 I N 2.368 122.949 120.570 0.018 0.000 2.841 106 I HA 0.265 4.432 4.170 -0.005 0.000 0.298 106 I C -0.591 175.492 176.117 -0.056 0.000 1.304 106 I CA -0.589 60.704 61.300 -0.011 0.000 1.019 106 I CB 1.317 39.307 38.000 -0.016 0.000 1.282 106 I HN 0.049 nan 8.210 nan 0.000 0.432 107 I N 4.072 124.582 120.570 -0.100 0.000 4.046 107 I HA 0.219 4.386 4.170 -0.005 0.000 0.285 107 I C 0.291 176.224 176.117 -0.307 0.000 1.183 107 I CA 0.326 61.480 61.300 -0.242 0.000 1.337 107 I CB -0.266 37.501 38.000 -0.389 0.000 1.478 107 I HN 0.456 nan 8.210 nan 0.000 0.452 108 H N 2.633 121.723 119.070 0.033 0.000 2.488 108 H HA 0.329 4.882 4.556 -0.005 0.000 0.322 108 H C 1.220 176.573 175.328 0.041 0.000 1.078 108 H CA -0.515 55.560 56.048 0.046 0.000 1.260 108 H CB 2.585 32.371 29.762 0.040 0.000 1.425 108 H HN -0.075 nan 8.280 nan 0.000 0.471 109 I N 1.251 121.917 120.570 0.161 0.000 2.335 109 I HA -0.244 3.924 4.170 -0.005 0.000 0.251 109 I C 2.122 178.316 176.117 0.129 0.000 1.129 109 I CA 1.100 62.472 61.300 0.120 0.000 1.402 109 I CB -0.643 37.431 38.000 0.123 0.000 1.069 109 I HN 0.680 nan 8.210 nan 0.000 0.424 110 E N 1.061 121.346 120.200 0.142 0.000 2.267 110 E HA -0.225 4.122 4.350 -0.005 0.000 0.197 110 E C 1.790 178.457 176.600 0.111 0.000 0.998 110 E CA 0.749 57.217 56.400 0.113 0.000 0.830 110 E CB 0.084 29.828 29.700 0.073 0.000 0.751 110 E HN 0.530 nan 8.360 nan 0.000 0.491 111 E N 0.261 120.532 120.200 0.117 0.000 2.333 111 E HA -0.176 4.172 4.350 -0.005 0.000 0.198 111 E C 2.123 178.777 176.600 0.089 0.000 1.007 111 E CA 0.944 57.400 56.400 0.093 0.000 0.845 111 E CB -0.296 29.453 29.700 0.082 0.000 0.766 111 E HN 0.570 nan 8.360 nan 0.000 0.507 112 I N -0.053 120.582 120.570 0.108 0.000 2.756 112 I HA -0.134 4.033 4.170 -0.005 0.000 0.262 112 I C 0.968 177.261 176.117 0.292 0.000 1.225 112 I CA 0.392 61.775 61.300 0.139 0.000 1.472 112 I CB -0.769 37.292 38.000 0.102 0.000 1.094 112 I HN -0.018 nan 8.210 nan 0.000 0.454 113 N N 0.000 118.840 118.700 0.233 0.000 1.763 113 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 113 N CA 0.000 53.163 53.050 0.188 0.000 0.885 113 N CB 0.000 38.552 38.487 0.109 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667