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 1czj_1_A DATA FIRST_RESID 2 DATA SEQUENCE TFEIPESVTM SPKQFEGYTP KKGDVTFNHA SHMDIACQQC HHTVPDTYTI DATA SEQUENCE ESCMTEGCHD NIKERTEISS VYRTFHTTKD SEKSCVGCHR ELKRQGPSDA DATA SEQUENCE PLACNSCHVQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.759 174.700 0.099 0.000 1.109 2 T CA 0.000 62.138 62.100 0.063 0.000 1.349 2 T CB 0.000 68.903 68.868 0.058 0.000 0.612 3 F N 4.556 124.493 119.950 -0.021 0.000 2.571 3 F HA 0.454 4.981 4.527 0.000 0.000 0.390 3 F C 0.405 176.183 175.800 -0.037 0.000 1.043 3 F CA -0.724 57.258 58.000 -0.031 0.000 1.164 3 F CB 0.073 39.051 39.000 -0.037 0.000 1.049 3 F HN 0.102 nan 8.300 nan 0.000 0.552 4 E N 5.845 125.835 120.200 -0.350 0.000 2.166 4 E HA 0.467 4.818 4.350 0.002 0.000 0.275 4 E C -1.205 175.010 176.600 -0.641 0.000 0.941 4 E CA -0.995 55.112 56.400 -0.489 0.000 0.784 4 E CB 1.073 30.660 29.700 -0.188 0.000 1.115 4 E HN 0.606 nan 8.360 nan 0.000 0.399 5 I N 6.005 126.182 120.570 -0.655 0.000 2.353 5 I HA 0.248 4.419 4.170 0.002 0.000 0.293 5 I C -1.930 174.057 176.117 -0.217 0.000 0.992 5 I CA -1.986 59.036 61.300 -0.464 0.000 1.268 5 I CB 1.129 38.828 38.000 -0.502 0.000 1.387 5 I HN 0.400 nan 8.210 nan 0.000 0.478 6 P HA 0.174 nan 4.420 nan 0.000 0.287 6 P C 0.117 177.484 177.300 0.112 0.000 1.307 6 P CA -0.301 62.815 63.100 0.027 0.000 0.777 6 P CB 1.649 33.408 31.700 0.098 0.000 0.883 7 E N 3.609 123.847 120.200 0.063 0.000 2.012 7 E HA -0.121 4.230 4.350 0.002 0.000 0.197 7 E C 0.444 177.117 176.600 0.122 0.000 1.007 7 E CA 1.338 57.793 56.400 0.092 0.000 0.816 7 E CB -0.519 29.192 29.700 0.019 0.000 0.762 7 E HN 0.386 nan 8.360 nan 0.000 0.451 8 S N -0.546 115.192 115.700 0.064 0.000 2.541 8 S HA 0.556 5.028 4.470 0.002 0.000 0.283 8 S C -1.018 173.632 174.600 0.083 0.000 1.196 8 S CA -0.701 57.520 58.200 0.036 0.000 1.062 8 S CB 1.110 64.314 63.200 0.007 0.000 1.009 8 S HN 0.084 nan 8.310 nan 0.000 0.502 9 V N 4.265 124.234 119.914 0.091 0.000 2.524 9 V HA 0.384 4.505 4.120 0.002 0.000 0.297 9 V C -0.126 176.008 176.094 0.066 0.000 1.035 9 V CA -0.846 61.521 62.300 0.110 0.000 0.867 9 V CB 1.855 33.793 31.823 0.192 0.000 1.004 9 V HN 1.019 nan 8.190 nan 0.000 0.426 10 T N 3.088 117.664 114.554 0.035 0.000 2.794 10 T HA 0.625 4.976 4.350 0.002 0.000 0.304 10 T C -0.159 174.536 174.700 -0.008 0.000 0.973 10 T CA -0.500 61.607 62.100 0.012 0.000 0.972 10 T CB 0.251 69.127 68.868 0.012 0.000 0.952 10 T HN 0.456 nan 8.240 nan 0.000 0.509 11 M N 3.215 122.790 119.600 -0.041 0.000 2.211 11 M HA 0.410 4.892 4.480 0.002 0.000 0.356 11 M C 0.518 176.793 176.300 -0.042 0.000 1.216 11 M CA -0.194 55.059 55.300 -0.079 0.000 1.134 11 M CB 1.200 33.683 32.600 -0.195 0.000 1.564 11 M HN 0.724 nan 8.290 nan 0.000 0.463 12 S N 2.791 118.476 115.700 -0.025 0.000 2.549 12 S HA 0.636 5.108 4.470 0.002 0.000 0.280 12 S C -2.193 172.426 174.600 0.032 0.000 1.109 12 S CA -1.306 56.907 58.200 0.022 0.000 0.905 12 S CB 1.769 64.978 63.200 0.015 0.000 1.081 12 S HN 0.580 nan 8.310 nan 0.000 0.477 13 P HA 0.200 nan 4.420 nan 0.000 0.245 13 P C 0.431 177.865 177.300 0.223 0.000 1.203 13 P CA 0.195 63.440 63.100 0.242 0.000 0.792 13 P CB 0.127 32.060 31.700 0.389 0.000 0.997 14 K N 0.483 120.965 120.400 0.136 0.000 2.515 14 K HA -0.120 4.202 4.320 0.002 0.000 0.196 14 K C 2.206 178.815 176.600 0.016 0.000 1.038 14 K CA 0.499 56.855 56.287 0.115 0.000 0.967 14 K CB -0.151 32.396 32.500 0.078 0.000 0.780 14 K HN 0.237 nan 8.250 nan 0.000 0.483 15 Q N 0.445 120.154 119.800 -0.150 0.000 2.170 15 Q HA -0.112 4.229 4.340 0.002 0.000 0.203 15 Q C -0.328 175.487 176.000 -0.309 0.000 0.976 15 Q CA 1.028 56.640 55.803 -0.318 0.000 0.858 15 Q CB 0.135 28.522 28.738 -0.585 0.000 0.907 15 Q HN 0.126 nan 8.270 nan 0.000 0.433 16 F N 2.080 122.072 119.950 0.070 0.000 2.423 16 F HA 0.143 4.672 4.527 0.004 0.000 0.356 16 F C 1.098 176.973 175.800 0.124 0.000 1.170 16 F CA -0.529 57.511 58.000 0.066 0.000 1.163 16 F CB 0.568 39.561 39.000 -0.012 0.000 1.318 16 F HN 0.027 nan 8.300 nan 0.000 0.569 17 E N 2.661 122.994 120.200 0.222 0.000 2.048 17 E HA -0.191 4.160 4.350 0.002 0.000 0.202 17 E C 1.775 178.485 176.600 0.183 0.000 1.021 17 E CA 1.414 57.912 56.400 0.164 0.000 0.825 17 E CB -0.454 29.312 29.700 0.110 0.000 0.756 17 E HN 0.673 nan 8.360 nan 0.000 0.454 18 G N 0.288 109.201 108.800 0.188 0.000 3.316 18 G HA2 0.194 4.155 3.960 0.002 0.000 0.255 18 G HA3 0.194 4.155 3.960 0.002 0.000 0.255 18 G C -0.683 174.365 174.900 0.246 0.000 0.880 18 G CA -0.026 45.172 45.100 0.164 0.000 1.956 18 G HN 0.138 nan 8.290 nan 0.000 0.634 19 Y N -0.201 120.155 120.300 0.093 0.000 2.604 19 Y HA 0.559 5.110 4.550 0.002 0.000 0.331 19 Y C -1.074 174.877 175.900 0.085 0.000 1.158 19 Y CA -1.089 57.064 58.100 0.088 0.000 1.056 19 Y CB 1.806 40.345 38.460 0.130 0.000 1.330 19 Y HN 0.061 nan 8.280 nan 0.000 0.457 20 T N 7.640 121.717 114.554 -0.795 0.000 2.864 20 T HA 0.469 4.821 4.350 0.002 0.000 0.310 20 T C -2.979 171.220 174.700 -0.836 0.000 1.040 20 T CA -2.061 59.703 62.100 -0.560 0.000 0.977 20 T CB 0.530 69.216 68.868 -0.302 0.000 0.976 20 T HN 0.446 nan 8.240 nan 0.000 0.459 21 P HA 0.181 nan 4.420 nan 0.000 0.264 21 P C 0.236 177.513 177.300 -0.038 0.000 1.193 21 P CA -0.290 62.825 63.100 0.025 0.000 0.763 21 P CB 0.886 32.702 31.700 0.193 0.000 0.810 22 K N 1.358 121.771 120.400 0.022 0.000 2.334 22 K HA 0.128 4.450 4.320 0.002 0.000 0.195 22 K C 0.750 177.340 176.600 -0.016 0.000 1.045 22 K CA 0.733 57.011 56.287 -0.015 0.000 1.004 22 K CB 0.195 32.688 32.500 -0.011 0.000 0.837 22 K HN 0.357 nan 8.250 nan 0.000 0.510 23 K N -0.279 120.116 120.400 -0.009 0.000 2.350 23 K HA 0.468 4.790 4.320 0.002 0.000 0.241 23 K C -0.128 176.503 176.600 0.053 0.000 0.994 23 K CA -0.505 55.728 56.287 -0.090 0.000 0.839 23 K CB 1.666 33.883 32.500 -0.472 0.000 1.244 23 K HN 0.034 nan 8.250 nan 0.000 0.443 24 G N 0.651 109.516 108.800 0.107 0.000 2.599 24 G HA2 0.101 4.062 3.960 0.002 0.000 0.264 24 G HA3 0.101 4.062 3.960 0.002 0.000 0.264 24 G C -0.640 174.423 174.900 0.271 0.000 1.200 24 G CA -0.424 44.777 45.100 0.168 0.000 0.896 24 G HN 0.575 nan 8.290 nan 0.000 0.536 25 D N -1.261 119.236 120.400 0.163 0.000 2.378 25 D HA 0.263 4.904 4.640 0.002 0.000 0.238 25 D C 0.220 176.551 176.300 0.051 0.000 1.180 25 D CA 0.236 54.304 54.000 0.114 0.000 0.895 25 D CB 1.434 42.272 40.800 0.063 0.000 1.192 25 D HN 0.025 nan 8.370 nan 0.000 0.438 26 V N 1.236 121.126 119.914 -0.039 0.000 2.495 26 V HA 0.315 4.436 4.120 0.002 0.000 0.298 26 V C 0.245 176.297 176.094 -0.070 0.000 1.031 26 V CA -0.596 61.623 62.300 -0.135 0.000 0.871 26 V CB 2.032 33.677 31.823 -0.296 0.000 0.988 26 V HN 0.462 nan 8.190 nan 0.000 0.432 27 T N 5.693 120.223 114.554 -0.041 0.000 2.756 27 T HA 0.464 4.815 4.350 0.002 0.000 0.290 27 T C -0.704 174.006 174.700 0.016 0.000 0.985 27 T CA -0.045 62.050 62.100 -0.007 0.000 0.955 27 T CB 0.366 69.228 68.868 -0.011 0.000 0.930 27 T HN 0.429 nan 8.240 nan 0.000 0.451 28 F N 4.245 124.122 119.950 -0.121 0.000 2.408 28 F HA 0.497 5.024 4.527 0.001 0.000 0.344 28 F C -0.056 175.683 175.800 -0.102 0.000 1.112 28 F CA -1.040 56.865 58.000 -0.157 0.000 1.096 28 F CB 0.859 39.696 39.000 -0.271 0.000 1.129 28 F HN 0.375 nan 8.300 nan 0.000 0.486 29 N N 5.013 123.132 118.700 -0.969 0.000 2.399 29 N HA 0.123 4.865 4.740 0.002 0.000 0.280 29 N C 0.083 175.113 175.510 -0.800 0.000 1.008 29 N CA -0.409 52.272 53.050 -0.615 0.000 0.894 29 N CB 1.381 39.708 38.487 -0.267 0.000 1.273 29 N HN 0.811 nan 8.380 nan 0.000 0.486 30 H N 1.528 120.351 119.070 -0.412 0.000 2.428 30 H HA -0.001 4.556 4.556 0.002 0.000 0.296 30 H C 1.944 177.253 175.328 -0.031 0.000 1.062 30 H CA 1.799 57.769 56.048 -0.129 0.000 1.350 30 H CB 0.440 30.233 29.762 0.051 0.000 1.403 30 H HN 0.741 nan 8.280 nan 0.000 0.533 31 A N 0.501 123.347 122.820 0.043 0.000 1.892 31 A HA -0.266 4.055 4.320 0.002 0.000 0.218 31 A C 2.407 179.967 177.584 -0.041 0.000 1.188 31 A CA 2.217 54.256 52.037 0.003 0.000 0.631 31 A CB -0.892 18.091 19.000 -0.029 0.000 0.822 31 A HN 0.544 nan 8.150 nan 0.000 0.447 32 S N -1.204 114.423 115.700 -0.122 0.000 2.515 32 S HA -0.091 4.381 4.470 0.002 0.000 0.231 32 S C 1.077 175.450 174.600 -0.378 0.000 0.987 32 S CA 1.269 59.313 58.200 -0.260 0.000 0.936 32 S CB -0.532 62.454 63.200 -0.358 0.000 0.766 32 S HN 0.768 nan 8.310 nan 0.000 0.528 33 H N -0.625 118.428 119.070 -0.027 0.000 2.672 33 H HA 0.452 5.009 4.556 0.002 0.000 0.277 33 H C 1.300 176.691 175.328 0.104 0.000 1.074 33 H CA -0.030 56.056 56.048 0.064 0.000 1.173 33 H CB 0.088 29.936 29.762 0.143 0.000 1.558 33 H HN 0.228 nan 8.280 nan 0.000 0.539 34 M N 0.740 120.426 119.600 0.145 0.000 2.435 34 M HA -0.128 4.354 4.480 0.002 0.000 0.262 34 M C 0.615 176.976 176.300 0.101 0.000 1.065 34 M CA 1.360 56.736 55.300 0.128 0.000 1.076 34 M CB 0.059 32.702 32.600 0.073 0.000 1.403 34 M HN 0.180 nan 8.290 nan 0.000 0.454 35 D N -0.300 120.148 120.400 0.080 0.000 2.355 35 D HA 0.132 4.773 4.640 0.002 0.000 0.218 35 D C 0.230 176.579 176.300 0.081 0.000 1.004 35 D CA 0.440 54.478 54.000 0.063 0.000 0.880 35 D CB 0.169 40.990 40.800 0.036 0.000 0.911 35 D HN 0.343 nan 8.370 nan 0.000 0.528 36 I N 1.128 121.770 120.570 0.119 0.000 2.385 36 I HA 0.220 4.391 4.170 0.002 0.000 0.294 36 I C 0.598 176.789 176.117 0.124 0.000 0.988 36 I CA -0.901 60.471 61.300 0.120 0.000 1.265 36 I CB 1.567 39.658 38.000 0.151 0.000 1.388 36 I HN -0.196 nan 8.210 nan 0.000 0.480 37 A N 4.884 127.762 122.820 0.096 0.000 2.567 37 A HA 0.006 4.327 4.320 0.002 0.000 0.240 37 A C 1.302 178.961 177.584 0.126 0.000 1.053 37 A CA -0.315 51.778 52.037 0.094 0.000 0.755 37 A CB -0.131 18.910 19.000 0.068 0.000 0.978 37 A HN 1.060 nan 8.150 nan 0.000 0.507 38 C N 1.393 120.782 119.300 0.149 0.000 2.393 38 C HA -0.196 4.265 4.460 0.002 0.000 0.276 38 C C 2.794 177.913 174.990 0.215 0.000 1.215 38 C CA 1.263 60.414 59.018 0.223 0.000 1.743 38 C CB -1.146 26.711 27.740 0.194 0.000 2.044 38 C HN 0.940 nan 8.230 nan 0.000 0.464 39 Q N 1.570 121.450 119.800 0.133 0.000 2.500 39 Q HA -0.221 4.120 4.340 0.002 0.000 0.213 39 Q C 1.748 177.811 176.000 0.106 0.000 0.974 39 Q CA 1.500 57.371 55.803 0.113 0.000 0.918 39 Q CB -0.706 28.062 28.738 0.051 0.000 0.980 39 Q HN 0.837 nan 8.270 nan 0.000 0.505 40 Q N 0.248 120.099 119.800 0.084 0.000 2.079 40 Q HA -0.116 4.225 4.340 0.002 0.000 0.200 40 Q C 1.658 177.672 176.000 0.025 0.000 0.974 40 Q CA 1.960 57.795 55.803 0.053 0.000 0.840 40 Q CB 0.069 28.833 28.738 0.043 0.000 0.898 40 Q HN 0.522 nan 8.270 nan 0.000 0.430 41 C N -0.081 119.208 119.300 -0.019 0.000 2.564 41 C HA 0.047 4.508 4.460 0.002 0.000 0.281 41 C C 1.205 176.113 174.990 -0.138 0.000 1.314 41 C CA -0.203 58.722 59.018 -0.155 0.000 1.706 41 C CB -0.682 26.858 27.740 -0.334 0.000 2.109 41 C HN 0.484 nan 8.230 nan 0.000 0.502 42 H N 1.546 120.666 119.070 0.084 0.000 2.966 42 H HA 0.048 4.606 4.556 0.003 0.000 0.217 42 H C 1.226 176.580 175.328 0.044 0.000 1.906 42 H CA 0.389 56.471 56.048 0.055 0.000 1.351 42 H CB -0.805 28.976 29.762 0.032 0.000 1.722 42 H HN 0.793 nan 8.280 nan 0.000 0.562 43 H N -0.574 118.522 119.070 0.043 0.000 2.545 43 H HA -0.075 4.483 4.556 0.003 0.000 0.282 43 H C 1.275 176.624 175.328 0.036 0.000 1.020 43 H CA 1.255 57.321 56.048 0.030 0.000 1.243 43 H CB 0.231 29.998 29.762 0.009 0.000 1.377 43 H HN 0.237 nan 8.280 nan 0.000 0.581 44 T N -2.434 111.897 114.554 -0.372 0.000 3.186 44 T HA 0.211 4.563 4.350 0.002 0.000 0.257 44 T C 1.571 176.205 174.700 -0.111 0.000 1.029 44 T CA 0.086 62.023 62.100 -0.272 0.000 0.916 44 T CB -0.142 68.531 68.868 -0.324 0.000 1.041 44 T HN 0.195 nan 8.240 nan 0.000 0.562 45 V N 2.484 122.349 119.914 -0.082 0.000 2.332 45 V HA -0.062 4.059 4.120 0.002 0.000 0.248 45 V C -0.268 175.744 176.094 -0.138 0.000 1.055 45 V CA 1.656 63.887 62.300 -0.116 0.000 1.038 45 V CB -1.237 30.500 31.823 -0.143 0.000 0.651 45 V HN 0.426 nan 8.190 nan 0.000 0.450 46 P HA -0.091 nan 4.420 nan 0.000 0.220 46 P C 1.157 178.557 177.300 0.167 0.000 1.148 46 P CA 1.233 64.339 63.100 0.009 0.000 0.803 46 P CB -0.024 31.693 31.700 0.027 0.000 0.782 47 D N -1.398 119.047 120.400 0.075 0.000 2.149 47 D HA -0.060 4.581 4.640 0.002 0.000 0.201 47 D C 1.615 177.970 176.300 0.092 0.000 0.972 47 D CA 1.943 55.983 54.000 0.066 0.000 0.835 47 D CB -0.143 40.657 40.800 0.000 0.000 0.966 47 D HN 0.308 nan 8.370 nan 0.000 0.476 48 T N -4.105 110.513 114.554 0.107 0.000 2.986 48 T HA 0.019 4.371 4.350 0.002 0.000 0.264 48 T C 0.448 175.263 174.700 0.192 0.000 0.964 48 T CA -0.405 61.754 62.100 0.098 0.000 0.895 48 T CB 0.123 69.006 68.868 0.025 0.000 1.163 48 T HN -0.067 nan 8.240 nan 0.000 0.517 49 Y N 2.678 122.941 120.300 -0.062 0.000 3.389 49 Y HA -0.198 4.353 4.550 0.001 0.000 0.213 49 Y C 0.594 176.432 175.900 -0.103 0.000 1.272 49 Y CA 0.682 58.737 58.100 -0.074 0.000 1.444 49 Y CB -2.490 35.934 38.460 -0.061 0.000 1.445 49 Y HN 0.782 nan 8.280 nan 0.000 0.583 50 T N -2.833 111.695 114.554 -0.044 0.000 2.843 50 T HA 0.808 5.159 4.350 0.002 0.000 0.302 50 T C -0.492 174.117 174.700 -0.150 0.000 1.232 50 T CA -0.970 61.065 62.100 -0.108 0.000 1.009 50 T CB 2.250 71.081 68.868 -0.062 0.000 1.254 50 T HN 0.125 nan 8.240 nan 0.000 0.504 51 I N 2.061 122.505 120.570 -0.210 0.000 2.362 51 I HA 0.468 4.639 4.170 0.002 0.000 0.289 51 I C 0.097 176.135 176.117 -0.131 0.000 0.994 51 I CA -0.607 60.552 61.300 -0.235 0.000 1.158 51 I CB 1.358 39.112 38.000 -0.411 0.000 1.315 51 I HN 0.859 nan 8.210 nan 0.000 0.451 52 E N 4.027 124.202 120.200 -0.041 0.000 2.410 52 E HA 0.411 4.763 4.350 0.002 0.000 0.269 52 E C -0.835 175.816 176.600 0.086 0.000 0.937 52 E CA -0.939 55.469 56.400 0.015 0.000 0.793 52 E CB 1.620 31.325 29.700 0.007 0.000 1.314 52 E HN 0.332 nan 8.360 nan 0.000 0.447 53 S N -0.347 115.399 115.700 0.077 0.000 2.558 53 S HA -0.034 4.437 4.470 0.002 0.000 0.291 53 S C 0.986 175.665 174.600 0.132 0.000 1.306 53 S CA -0.459 57.800 58.200 0.097 0.000 1.056 53 S CB 0.024 63.261 63.200 0.062 0.000 0.836 53 S HN 0.620 nan 8.310 nan 0.000 0.504 54 C N 4.733 124.135 119.300 0.171 0.000 2.435 54 C HA -0.002 4.460 4.460 0.002 0.000 0.279 54 C C 1.966 177.125 174.990 0.281 0.000 1.321 54 C CA 0.333 59.502 59.018 0.252 0.000 1.752 54 C CB -1.308 26.626 27.740 0.324 0.000 1.959 54 C HN 0.835 nan 8.230 nan 0.000 0.500 55 M N 1.971 121.716 119.600 0.242 0.000 2.719 55 M HA 0.068 4.550 4.480 0.002 0.000 0.247 55 M C 0.551 176.944 176.300 0.155 0.000 1.287 55 M CA 0.144 55.590 55.300 0.244 0.000 1.004 55 M CB -0.742 32.008 32.600 0.250 0.000 1.514 55 M HN 0.455 nan 8.290 nan 0.000 0.462 56 T N -2.364 112.257 114.554 0.112 0.000 2.868 56 T HA 0.204 4.555 4.350 0.002 0.000 0.292 56 T C 0.102 174.840 174.700 0.064 0.000 1.028 56 T CA -0.811 61.330 62.100 0.067 0.000 1.059 56 T CB 1.333 70.226 68.868 0.041 0.000 0.991 56 T HN 0.325 nan 8.240 nan 0.000 0.531 57 E N 0.323 120.554 120.200 0.053 0.000 2.493 57 E HA 0.287 4.638 4.350 0.002 0.000 0.255 57 E C 1.369 177.977 176.600 0.014 0.000 0.999 57 E CA 1.026 57.454 56.400 0.046 0.000 0.934 57 E CB -0.618 29.104 29.700 0.037 0.000 0.940 57 E HN 1.052 nan 8.360 nan 0.000 0.473 58 G N 2.652 111.452 108.800 -0.000 0.000 2.213 58 G HA2 -0.299 3.662 3.960 0.002 0.000 0.236 58 G HA3 -0.299 3.662 3.960 0.002 0.000 0.236 58 G C 0.547 175.398 174.900 -0.081 0.000 0.991 58 G CA 0.073 45.153 45.100 -0.033 0.000 0.629 58 G HN 0.623 nan 8.290 nan 0.000 0.517 59 C N -0.516 118.732 119.300 -0.087 0.000 2.369 59 C HA 0.587 5.049 4.460 0.002 0.000 0.070 59 C C 1.023 175.823 174.990 -0.315 0.000 2.339 59 C CA -0.099 58.789 59.018 -0.217 0.000 1.698 59 C CB -0.361 27.318 27.740 -0.101 0.000 2.625 59 C HN 0.465 nan 8.230 nan 0.000 0.323 60 H N 1.918 120.997 119.070 0.016 0.000 2.483 60 H HA 0.171 4.728 4.556 0.002 0.000 0.224 60 H C -0.376 174.994 175.328 0.070 0.000 1.690 60 H CA 0.247 56.284 56.048 -0.018 0.000 1.217 60 H CB -0.469 29.216 29.762 -0.129 0.000 1.619 60 H HN 0.670 nan 8.280 nan 0.000 0.528 61 D N -0.939 119.538 120.400 0.128 0.000 2.395 61 D HA -0.086 4.555 4.640 0.002 0.000 0.213 61 D C 0.398 176.655 176.300 -0.073 0.000 1.110 61 D CA -0.361 53.769 54.000 0.217 0.000 0.835 61 D CB 0.070 41.026 40.800 0.260 0.000 0.965 61 D HN 0.047 nan 8.370 nan 0.000 0.505 62 N N 1.142 119.773 118.700 -0.115 0.000 2.401 62 N HA 0.070 4.811 4.740 0.002 0.000 0.255 62 N C 0.194 175.502 175.510 -0.337 0.000 1.110 62 N CA -0.308 52.617 53.050 -0.209 0.000 0.949 62 N CB 0.779 39.202 38.487 -0.105 0.000 1.110 62 N HN 0.077 nan 8.380 nan 0.000 0.490 63 I N 3.793 124.020 120.570 -0.572 0.000 3.708 63 I HA 0.111 4.283 4.170 0.002 0.000 0.302 63 I C 1.708 177.630 176.117 -0.325 0.000 1.255 63 I CA 0.622 61.540 61.300 -0.636 0.000 1.362 63 I CB 0.119 37.374 38.000 -1.241 0.000 1.100 63 I HN 0.593 nan 8.210 nan 0.000 0.434 64 K N 0.056 120.327 120.400 -0.216 0.000 2.076 64 K HA 0.093 4.414 4.320 0.002 0.000 0.204 64 K C 0.680 177.245 176.600 -0.059 0.000 1.051 64 K CA 0.915 57.149 56.287 -0.088 0.000 0.949 64 K CB -0.424 32.040 32.500 -0.059 0.000 0.726 64 K HN 0.050 nan 8.250 nan 0.000 0.443 65 E N 0.623 120.782 120.200 -0.068 0.000 2.283 65 E HA 0.190 4.541 4.350 0.002 0.000 0.267 65 E C 0.170 176.751 176.600 -0.031 0.000 1.045 65 E CA -0.251 56.124 56.400 -0.042 0.000 0.884 65 E CB 1.838 31.516 29.700 -0.035 0.000 1.106 65 E HN 0.255 nan 8.360 nan 0.000 0.408 66 R N 0.003 120.494 120.500 -0.015 0.000 2.383 66 R HA 0.070 4.411 4.340 0.002 0.000 0.205 66 R C 1.168 177.496 176.300 0.047 0.000 0.875 66 R CA 0.504 56.613 56.100 0.015 0.000 1.039 66 R CB 0.316 30.587 30.300 -0.048 0.000 1.267 66 R HN 0.400 nan 8.270 nan 0.000 0.635 67 T N 0.575 115.141 114.554 0.019 0.000 3.088 67 T HA 0.109 4.461 4.350 0.002 0.000 0.259 67 T C 0.084 174.797 174.700 0.021 0.000 1.122 67 T CA 0.318 62.434 62.100 0.027 0.000 1.095 67 T CB 0.053 68.927 68.868 0.009 0.000 0.930 67 T HN 0.261 nan 8.240 nan 0.000 0.508 68 E N 0.631 120.839 120.200 0.013 0.000 2.366 68 E HA 0.259 4.610 4.350 0.002 0.000 0.266 68 E C 0.770 177.379 176.600 0.015 0.000 1.051 68 E CA -0.340 56.064 56.400 0.006 0.000 0.884 68 E CB 0.987 30.683 29.700 -0.008 0.000 1.006 68 E HN 0.184 nan 8.360 nan 0.000 0.417 69 I N 1.488 122.067 120.570 0.015 0.000 2.423 69 I HA -0.280 3.891 4.170 0.002 0.000 0.254 69 I C 2.076 178.248 176.117 0.092 0.000 1.151 69 I CA 1.228 62.552 61.300 0.040 0.000 1.421 69 I CB -0.254 37.763 38.000 0.027 0.000 1.079 69 I HN 0.441 nan 8.210 nan 0.000 0.431 70 S N -0.967 114.746 115.700 0.021 0.000 2.562 70 S HA 0.083 4.555 4.470 0.002 0.000 0.221 70 S C 0.924 175.541 174.600 0.028 0.000 0.975 70 S CA -0.361 57.834 58.200 -0.008 0.000 0.918 70 S CB -0.302 62.865 63.200 -0.056 0.000 0.772 70 S HN 0.198 nan 8.310 nan 0.000 0.531 71 S N 1.775 117.490 115.700 0.024 0.000 2.531 71 S HA 0.240 4.712 4.470 0.002 0.000 0.279 71 S C 1.378 175.978 174.600 -0.001 0.000 1.305 71 S CA -0.544 57.660 58.200 0.007 0.000 1.058 71 S CB 1.463 64.684 63.200 0.035 0.000 0.899 71 S HN 0.208 nan 8.310 nan 0.000 0.493 72 V N 2.759 122.686 119.914 0.021 0.000 2.407 72 V HA -0.203 3.918 4.120 0.002 0.000 0.248 72 V C 1.661 177.838 176.094 0.138 0.000 1.055 72 V CA 1.768 64.121 62.300 0.088 0.000 1.049 72 V CB -0.866 31.090 31.823 0.222 0.000 0.662 72 V HN 0.923 nan 8.190 nan 0.000 0.455 73 Y N 0.889 121.261 120.300 0.121 0.000 2.109 73 Y HA -0.205 4.347 4.550 0.002 0.000 0.285 73 Y C 2.861 178.903 175.900 0.237 0.000 1.131 73 Y CA 2.254 60.509 58.100 0.258 0.000 1.121 73 Y CB -0.235 38.291 38.460 0.111 0.000 0.987 73 Y HN 0.022 nan 8.280 nan 0.000 0.495 74 R N -0.479 120.135 120.500 0.190 0.000 2.094 74 R HA -0.197 4.144 4.340 0.002 0.000 0.239 74 R C 2.041 178.257 176.300 -0.140 0.000 1.137 74 R CA 2.439 58.578 56.100 0.065 0.000 0.943 74 R CB -0.755 29.573 30.300 0.047 0.000 0.850 74 R HN 0.343 nan 8.270 nan 0.000 0.433 75 T N 0.508 114.871 114.554 -0.318 0.000 2.653 75 T HA -0.192 4.159 4.350 0.002 0.000 0.268 75 T C 1.264 175.532 174.700 -0.721 0.000 1.035 75 T CA 1.943 63.635 62.100 -0.679 0.000 1.154 75 T CB -0.277 67.874 68.868 -1.196 0.000 0.862 75 T HN 0.238 nan 8.240 nan 0.000 0.441 76 F N -0.181 119.530 119.950 -0.399 0.000 2.749 76 F HA 0.263 4.791 4.527 0.002 0.000 0.300 76 F C 1.622 176.938 175.800 -0.806 0.000 1.103 76 F CA -0.128 57.504 58.000 -0.614 0.000 1.342 76 F CB -0.206 38.386 39.000 -0.680 0.000 1.098 76 F HN 0.330 nan 8.300 nan 0.000 0.586 77 H N -3.098 115.851 119.070 -0.202 0.000 3.170 77 H HA 0.137 4.694 4.556 0.002 0.000 0.264 77 H C 0.977 176.229 175.328 -0.126 0.000 1.113 77 H CA 0.060 55.976 56.048 -0.219 0.000 1.194 77 H CB 0.124 29.598 29.762 -0.481 0.000 1.553 77 H HN -0.096 nan 8.280 nan 0.000 0.538 78 T N 1.166 115.700 114.554 -0.033 0.000 2.940 78 T HA 0.029 4.380 4.350 0.002 0.000 0.309 78 T C 1.393 176.082 174.700 -0.019 0.000 1.056 78 T CA 0.603 62.697 62.100 -0.010 0.000 1.137 78 T CB 0.630 69.474 68.868 -0.041 0.000 0.976 78 T HN 0.508 nan 8.240 nan 0.000 0.547 79 T N 1.847 116.404 114.554 0.005 0.000 3.069 79 T HA 0.263 4.615 4.350 0.002 0.000 0.252 79 T C 1.365 176.061 174.700 -0.007 0.000 1.053 79 T CA -0.441 61.660 62.100 0.003 0.000 0.964 79 T CB 0.159 69.040 68.868 0.022 0.000 1.005 79 T HN 0.431 nan 8.240 nan 0.000 0.532 80 K N 1.863 122.255 120.400 -0.014 0.000 2.487 80 K HA 0.149 4.470 4.320 0.002 0.000 0.192 80 K C 0.232 176.811 176.600 -0.035 0.000 1.027 80 K CA 0.331 56.607 56.287 -0.019 0.000 1.054 80 K CB 0.092 32.583 32.500 -0.015 0.000 0.824 80 K HN 0.558 nan 8.250 nan 0.000 0.510 81 D N -0.132 120.238 120.400 -0.051 0.000 2.863 81 D HA 0.082 4.723 4.640 0.002 0.000 0.245 81 D C -0.101 176.162 176.300 -0.062 0.000 1.211 81 D CA -0.084 53.875 54.000 -0.069 0.000 0.888 81 D CB 1.597 42.331 40.800 -0.109 0.000 1.483 81 D HN -0.061 nan 8.370 nan 0.000 0.533 82 S N 2.088 117.761 115.700 -0.046 0.000 2.539 82 S HA 0.149 4.620 4.470 0.002 0.000 0.221 82 S C 0.943 175.526 174.600 -0.029 0.000 0.987 82 S CA -0.298 57.885 58.200 -0.029 0.000 0.929 82 S CB 0.528 63.724 63.200 -0.007 0.000 0.832 82 S HN 0.504 nan 8.310 nan 0.000 0.492 83 E N 2.327 122.496 120.200 -0.051 0.000 2.099 83 E HA 0.039 4.390 4.350 0.002 0.000 0.191 83 E C 1.504 178.063 176.600 -0.069 0.000 0.962 83 E CA 0.772 57.144 56.400 -0.047 0.000 0.826 83 E CB 0.048 29.716 29.700 -0.053 0.000 0.788 83 E HN 0.723 nan 8.360 nan 0.000 0.461 84 K N 0.230 120.557 120.400 -0.121 0.000 2.438 84 K HA 0.237 4.558 4.320 0.002 0.000 0.206 84 K C 0.444 176.934 176.600 -0.183 0.000 1.081 84 K CA -0.110 56.083 56.287 -0.158 0.000 1.053 84 K CB 1.073 33.459 32.500 -0.190 0.000 0.908 84 K HN -0.173 nan 8.250 nan 0.000 0.556 85 S N 0.721 116.319 115.700 -0.170 0.000 2.513 85 S HA 0.160 4.631 4.470 0.002 0.000 0.276 85 S C 1.336 175.819 174.600 -0.194 0.000 1.254 85 S CA -0.843 57.249 58.200 -0.181 0.000 1.053 85 S CB 0.497 63.601 63.200 -0.161 0.000 0.958 85 S HN 0.371 nan 8.310 nan 0.000 0.491 86 C N 4.145 123.307 119.300 -0.229 0.000 2.386 86 C HA -0.112 4.349 4.460 0.002 0.000 0.279 86 C C 2.791 177.500 174.990 -0.468 0.000 1.208 86 C CA 1.135 59.916 59.018 -0.394 0.000 1.747 86 C CB -1.916 25.595 27.740 -0.382 0.000 2.046 86 C HN 0.919 nan 8.230 nan 0.000 0.453 87 V N 1.938 121.696 119.914 -0.260 0.000 2.626 87 V HA 0.087 4.209 4.120 0.002 0.000 0.252 87 V C 2.195 178.262 176.094 -0.044 0.000 1.067 87 V CA 2.486 64.726 62.300 -0.100 0.000 1.081 87 V CB -1.434 30.401 31.823 0.020 0.000 0.686 87 V HN 0.497 nan 8.190 nan 0.000 0.468 88 G N -0.840 107.914 108.800 -0.076 0.000 2.446 88 G HA2 -0.353 3.608 3.960 0.002 0.000 0.217 88 G HA3 -0.353 3.608 3.960 0.002 0.000 0.217 88 G C 1.866 176.758 174.900 -0.013 0.000 1.168 88 G CA 1.367 46.442 45.100 -0.041 0.000 0.771 88 G HN 0.649 nan 8.290 nan 0.000 0.551 89 C N -0.088 119.195 119.300 -0.029 0.000 2.500 89 C HA 0.118 4.579 4.460 0.002 0.000 0.279 89 C C 2.525 177.605 174.990 0.151 0.000 1.288 89 C CA 1.172 60.217 59.018 0.044 0.000 1.710 89 C CB -1.286 26.486 27.740 0.052 0.000 2.052 89 C HN 0.632 nan 8.230 nan 0.000 0.488 90 H N -0.347 118.741 119.070 0.030 0.000 2.390 90 H HA -0.181 4.376 4.556 0.002 0.000 0.298 90 H C 2.406 177.747 175.328 0.023 0.000 1.106 90 H CA 1.691 57.758 56.048 0.031 0.000 1.297 90 H CB -0.031 29.754 29.762 0.037 0.000 1.375 90 H HN 0.325 nan 8.280 nan 0.000 0.509 91 R N 1.391 121.981 120.500 0.151 0.000 2.075 91 R HA -0.125 4.216 4.340 0.002 0.000 0.232 91 R C 2.160 178.497 176.300 0.062 0.000 1.126 91 R CA 1.558 57.710 56.100 0.087 0.000 0.963 91 R CB -0.214 30.125 30.300 0.065 0.000 0.858 91 R HN 0.207 nan 8.270 nan 0.000 0.435 92 E N 0.282 120.517 120.200 0.058 0.000 2.153 92 E HA -0.107 4.244 4.350 0.002 0.000 0.194 92 E C 1.822 178.446 176.600 0.039 0.000 0.988 92 E CA 1.365 57.790 56.400 0.041 0.000 0.811 92 E CB -0.296 29.425 29.700 0.035 0.000 0.746 92 E HN 0.464 nan 8.360 nan 0.000 0.466 93 L N 0.187 121.441 121.223 0.052 0.000 2.083 93 L HA -0.168 4.174 4.340 0.002 0.000 0.209 93 L C 2.399 179.280 176.870 0.018 0.000 1.083 93 L CA 1.463 56.323 54.840 0.033 0.000 0.752 93 L CB -0.418 41.660 42.059 0.031 0.000 0.899 93 L HN 0.092 nan 8.230 nan 0.000 0.433 94 K N -0.010 120.403 120.400 0.022 0.000 2.209 94 K HA -0.133 4.189 4.320 0.002 0.000 0.204 94 K C 2.170 178.778 176.600 0.013 0.000 1.048 94 K CA 1.019 57.314 56.287 0.014 0.000 0.940 94 K CB -0.099 32.412 32.500 0.019 0.000 0.729 94 K HN 0.320 nan 8.250 nan 0.000 0.451 95 R N 0.768 121.278 120.500 0.017 0.000 2.189 95 R HA -0.073 4.268 4.340 0.002 0.000 0.218 95 R C 1.753 178.059 176.300 0.010 0.000 1.074 95 R CA 0.897 57.006 56.100 0.014 0.000 0.991 95 R CB 0.024 30.333 30.300 0.015 0.000 0.883 95 R HN 0.307 nan 8.270 nan 0.000 0.457 96 Q N -0.270 119.537 119.800 0.011 0.000 2.403 96 Q HA 0.165 4.506 4.340 0.002 0.000 0.203 96 Q C 0.336 176.338 176.000 0.004 0.000 0.932 96 Q CA 0.261 56.069 55.803 0.008 0.000 0.945 96 Q CB 1.195 29.939 28.738 0.010 0.000 1.045 96 Q HN 0.345 nan 8.270 nan 0.000 0.511 97 G N 0.853 109.654 108.800 0.002 0.000 2.351 97 G HA2 -0.020 3.941 3.960 0.002 0.000 0.353 97 G HA3 -0.020 3.941 3.960 0.002 0.000 0.353 97 G C -3.090 171.807 174.900 -0.005 0.000 1.358 97 G CA -1.421 43.678 45.100 -0.002 0.000 0.995 97 G HN -0.217 nan 8.290 nan 0.000 0.611 98 P HA 0.365 nan 4.420 nan 0.000 0.258 98 P C -0.279 177.008 177.300 -0.021 0.000 1.172 98 P CA 0.677 63.769 63.100 -0.012 0.000 0.762 98 P CB 1.112 32.804 31.700 -0.013 0.000 0.764 99 S N 2.067 117.751 115.700 -0.025 0.000 2.549 99 S HA 0.349 4.821 4.470 0.002 0.000 0.280 99 S C -0.156 174.409 174.600 -0.058 0.000 1.109 99 S CA -0.594 57.580 58.200 -0.044 0.000 0.905 99 S CB 1.078 64.253 63.200 -0.042 0.000 1.081 99 S HN 0.225 nan 8.310 nan 0.000 0.477 100 D N 1.748 122.097 120.400 -0.086 0.000 2.398 100 D HA 0.355 4.997 4.640 0.002 0.000 0.210 100 D C 0.362 176.569 176.300 -0.155 0.000 1.094 100 D CA 0.059 54.002 54.000 -0.094 0.000 0.839 100 D CB 0.540 41.291 40.800 -0.081 0.000 0.963 100 D HN 0.630 nan 8.370 nan 0.000 0.506 101 A N 2.584 125.260 122.820 -0.239 0.000 2.515 101 A HA 0.220 4.541 4.320 0.002 0.000 0.263 101 A C -2.005 175.368 177.584 -0.351 0.000 1.096 101 A CA -0.908 50.810 52.037 -0.531 0.000 0.769 101 A CB -0.187 18.381 19.000 -0.721 0.000 1.040 101 A HN 0.018 nan 8.150 nan 0.000 0.505 102 P HA 0.015 nan 4.420 nan 0.000 0.264 102 P C 0.174 177.585 177.300 0.184 0.000 1.183 102 P CA 0.369 63.485 63.100 0.028 0.000 0.763 102 P CB 0.747 32.485 31.700 0.063 0.000 0.807 103 L N 1.490 122.789 121.223 0.126 0.000 2.730 103 L HA 0.218 4.560 4.340 0.002 0.000 0.236 103 L C 1.315 178.261 176.870 0.126 0.000 1.061 103 L CA 0.029 54.952 54.840 0.139 0.000 0.898 103 L CB -0.211 41.910 42.059 0.104 0.000 1.270 103 L HN 0.317 nan 8.230 nan 0.000 0.500 104 A N -0.194 122.687 122.820 0.101 0.000 2.511 104 A HA 0.027 4.349 4.320 0.002 0.000 0.242 104 A C 1.422 179.086 177.584 0.133 0.000 1.069 104 A CA -0.191 51.905 52.037 0.098 0.000 0.763 104 A CB 0.157 19.201 19.000 0.073 0.000 1.001 104 A HN 0.436 nan 8.150 nan 0.000 0.498 105 C N 1.782 121.170 119.300 0.146 0.000 2.393 105 C HA -0.149 4.312 4.460 0.002 0.000 0.276 105 C C 2.099 177.232 174.990 0.239 0.000 1.215 105 C CA 1.254 60.402 59.018 0.216 0.000 1.743 105 C CB -1.360 26.466 27.740 0.144 0.000 2.044 105 C HN 0.913 nan 8.230 nan 0.000 0.464 106 N N 1.010 119.800 118.700 0.150 0.000 2.515 106 N HA -0.000 4.741 4.740 0.002 0.000 0.191 106 N C 1.342 176.913 175.510 0.102 0.000 1.182 106 N CA 0.410 53.538 53.050 0.130 0.000 0.879 106 N CB -0.227 38.312 38.487 0.087 0.000 0.984 106 N HN 0.506 nan 8.380 nan 0.000 0.453 107 S N -1.622 114.137 115.700 0.098 0.000 2.517 107 S HA 0.103 4.574 4.470 0.002 0.000 0.214 107 S C 1.612 176.247 174.600 0.058 0.000 0.991 107 S CA -0.281 57.959 58.200 0.067 0.000 0.906 107 S CB 0.527 63.763 63.200 0.060 0.000 0.789 107 S HN 0.454 nan 8.310 nan 0.000 0.513 108 C N 0.347 119.686 119.300 0.064 0.000 2.341 108 C HA 0.269 4.730 4.460 0.002 0.000 0.372 108 C C 0.586 175.510 174.990 -0.110 0.000 1.430 108 C CA -0.154 58.845 59.018 -0.032 0.000 2.316 108 C CB -0.341 27.352 27.740 -0.079 0.000 2.416 108 C HN 0.490 nan 8.230 nan 0.000 0.583 109 H N 0.440 119.547 119.070 0.062 0.000 2.800 109 H HA 0.280 4.837 4.556 0.002 0.000 0.291 109 H C 0.551 175.907 175.328 0.047 0.000 1.076 109 H CA 0.572 56.654 56.048 0.058 0.000 1.452 109 H CB 1.477 31.285 29.762 0.077 0.000 1.461 109 H HN 0.264 nan 8.280 nan 0.000 0.488 110 V N 3.305 123.285 119.914 0.111 0.000 3.444 110 V HA 0.090 4.211 4.120 0.002 0.000 0.210 110 V C 0.482 176.617 176.094 0.068 0.000 1.217 110 V CA 0.435 62.781 62.300 0.077 0.000 1.302 110 V CB 0.636 32.484 31.823 0.042 0.000 1.341 110 V HN 0.623 nan 8.190 nan 0.000 0.522 111 Q N 0.000 119.832 119.800 0.054 0.000 2.315 111 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 111 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 111 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481