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 2p0g_1_C DATA FIRST_RESID 2 DATA SEQUENCE NKAQIEIYYC RQCNWXLRSA WLSQELLHTF SEEIEYVALH PDTGGRFEIF DATA SEQUENCE CNGVQIWERK QEGGFPEAKV LKQRVRDLID 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.488 175.510 -0.037 0.000 1.280 2 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 2 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 3 K N 1.469 121.848 120.400 -0.034 0.000 2.297 3 K HA 0.592 4.912 4.320 0.000 0.000 0.286 3 K C -0.456 176.089 176.600 -0.092 0.000 1.053 3 K CA -0.149 56.109 56.287 -0.049 0.000 0.940 3 K CB 1.205 33.690 32.500 -0.025 0.000 1.019 3 K HN 0.391 nan 8.250 nan 0.000 0.475 4 A N 3.706 126.452 122.820 -0.123 0.000 2.462 4 A HA 0.024 4.344 4.320 0.000 0.000 0.243 4 A C -0.348 177.070 177.584 -0.276 0.000 1.076 4 A CA 0.064 51.996 52.037 -0.174 0.000 0.773 4 A CB 0.235 19.120 19.000 -0.193 0.000 1.010 4 A HN 0.712 nan 8.150 nan 0.000 0.493 5 Q N 1.247 120.854 119.800 -0.321 0.000 2.357 5 Q HA 0.544 4.884 4.340 0.000 0.000 0.266 5 Q C -1.302 174.500 176.000 -0.330 0.000 1.021 5 Q CA 0.004 55.444 55.803 -0.604 0.000 0.784 5 Q CB 1.814 30.256 28.738 -0.494 0.000 1.243 5 Q HN 0.694 nan 8.270 nan 0.000 0.465 6 I N 2.470 122.863 120.570 -0.296 0.000 2.404 6 I HA 0.302 4.472 4.170 0.000 0.000 0.293 6 I C -0.187 176.004 176.117 0.124 0.000 0.992 6 I CA -0.732 60.545 61.300 -0.039 0.000 1.149 6 I CB 1.539 39.518 38.000 -0.035 0.000 1.315 6 I HN 0.385 nan 8.210 nan 0.000 0.446 7 E N 7.492 127.815 120.200 0.204 0.000 2.210 7 E HA 0.563 4.913 4.350 0.000 0.000 0.266 7 E C -0.879 175.837 176.600 0.193 0.000 0.883 7 E CA -0.545 56.002 56.400 0.245 0.000 0.761 7 E CB 2.992 32.855 29.700 0.272 0.000 1.156 7 E HN 0.451 nan 8.360 nan 0.000 0.412 8 I N 3.052 123.684 120.570 0.104 0.000 2.411 8 I HA 0.244 4.414 4.170 0.000 0.000 0.284 8 I C -1.063 175.101 176.117 0.079 0.000 1.012 8 I CA -0.841 60.504 61.300 0.075 0.000 1.119 8 I CB 0.761 38.808 38.000 0.077 0.000 1.261 8 I HN 0.342 nan 8.210 nan 0.000 0.448 9 Y N 6.742 127.124 120.300 0.138 0.000 2.335 9 Y HA 0.453 5.003 4.550 -0.000 0.000 0.339 9 Y C -0.287 175.770 175.900 0.261 0.000 0.987 9 Y CA -0.729 57.479 58.100 0.181 0.000 1.140 9 Y CB 0.885 39.413 38.460 0.114 0.000 1.173 9 Y HN 0.420 nan 8.280 nan 0.000 0.486 10 Y N 0.487 121.031 120.300 0.407 0.000 2.477 10 Y HA 0.540 5.090 4.550 0.000 0.000 0.347 10 Y C -0.433 175.768 175.900 0.501 0.000 0.981 10 Y CA -2.607 55.857 58.100 0.606 0.000 1.033 10 Y CB 0.287 39.149 38.460 0.669 0.000 1.245 10 Y HN 0.692 nan 8.280 nan 0.000 0.455 11 C N 6.121 125.793 119.300 0.621 0.000 2.601 11 C HA 0.122 4.582 4.460 0.000 0.000 0.405 11 C C 2.144 177.203 174.990 0.114 0.000 1.441 11 C CA 0.123 59.258 59.018 0.194 0.000 1.555 11 C CB -0.946 26.749 27.740 -0.075 0.000 2.450 11 C HN 1.199 nan 8.230 nan 0.000 0.614 12 R N 3.071 123.557 120.500 -0.023 0.000 2.117 12 R HA -0.180 4.160 4.340 0.000 0.000 0.243 12 R C 2.053 178.383 176.300 0.051 0.000 1.143 12 R CA 2.490 58.594 56.100 0.008 0.000 0.968 12 R CB -0.084 30.194 30.300 -0.038 0.000 0.863 12 R HN 0.981 nan 8.270 nan 0.000 0.444 13 Q N -1.601 118.180 119.800 -0.032 0.000 2.282 13 Q HA 0.089 4.429 4.340 0.000 0.000 0.206 13 Q C 1.043 176.950 176.000 -0.155 0.000 0.878 13 Q CA 0.050 55.817 55.803 -0.060 0.000 0.944 13 Q CB 0.526 29.231 28.738 -0.056 0.000 1.100 13 Q HN 0.264 nan 8.270 nan 0.000 0.509 14 C N 1.742 120.853 119.300 -0.314 0.000 2.613 14 C HA 0.168 4.628 4.460 0.000 0.000 0.273 14 C C 0.795 175.493 174.990 -0.486 0.000 1.304 14 C CA 0.050 58.685 59.018 -0.639 0.000 1.702 14 C CB -2.085 24.693 27.740 -1.603 0.000 1.792 14 C HN 0.845 nan 8.230 nan 0.000 0.588 15 N N -0.550 118.065 118.700 -0.141 0.000 2.746 15 N HA -0.153 4.587 4.740 0.000 0.000 0.250 15 N C -0.655 174.988 175.510 0.222 0.000 1.055 15 N CA 0.052 53.123 53.050 0.035 0.000 0.699 15 N CB -0.492 38.006 38.487 0.018 0.000 0.919 15 N HN 0.555 nan 8.380 nan 0.000 0.548 19 R N -0.408 120.109 120.500 0.028 0.000 2.148 19 R HA 0.037 4.377 4.340 0.000 0.000 0.227 19 R C 1.402 177.826 176.300 0.208 0.000 1.103 19 R CA 1.799 57.981 56.100 0.137 0.000 0.983 19 R CB -0.510 29.735 30.300 -0.092 0.000 0.874 19 R HN 0.280 nan 8.270 nan 0.000 0.451 20 S N 1.337 117.092 115.700 0.092 0.000 2.371 20 S HA 0.029 4.499 4.470 0.000 0.000 0.224 20 S C 2.176 176.794 174.600 0.030 0.000 1.029 20 S CA 0.915 59.169 58.200 0.090 0.000 0.978 20 S CB -0.049 63.084 63.200 -0.112 0.000 0.833 20 S HN 0.567 nan 8.310 nan 0.000 0.466 21 A N 0.703 123.526 122.820 0.005 0.000 1.972 21 A HA -0.129 4.191 4.320 0.000 0.000 0.219 21 A C 1.811 179.451 177.584 0.093 0.000 1.169 21 A CA 1.441 53.497 52.037 0.033 0.000 0.635 21 A CB -0.913 18.101 19.000 0.023 0.000 0.810 21 A HN 0.728 nan 8.150 nan 0.000 0.446 22 W N 0.769 122.042 121.300 -0.045 0.000 2.380 22 W HA -0.133 4.527 4.660 0.000 0.000 0.317 22 W C 1.654 178.159 176.519 -0.024 0.000 1.196 22 W CA 1.755 59.073 57.345 -0.044 0.000 1.307 22 W CB -0.803 28.617 29.460 -0.066 0.000 1.157 22 W HN 0.209 nan 8.180 nan 0.000 0.483 23 L N 1.076 122.019 121.223 -0.467 0.000 2.079 23 L HA -0.281 4.059 4.340 0.000 0.000 0.210 23 L C 2.941 179.618 176.870 -0.322 0.000 1.081 23 L CA 1.889 56.325 54.840 -0.673 0.000 0.752 23 L CB -1.300 40.519 42.059 -0.400 0.000 0.896 23 L HN 0.222 nan 8.230 nan 0.000 0.433 24 S N -0.378 115.238 115.700 -0.140 0.000 2.356 24 S HA -0.259 4.211 4.470 0.000 0.000 0.223 24 S C 1.949 176.527 174.600 -0.038 0.000 1.032 24 S CA 1.507 59.678 58.200 -0.049 0.000 1.005 24 S CB -0.139 63.065 63.200 0.007 0.000 0.867 24 S HN 0.489 nan 8.310 nan 0.000 0.449 25 Q N 0.046 119.820 119.800 -0.044 0.000 2.167 25 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 25 Q C 2.313 178.298 176.000 -0.024 0.000 0.970 25 Q CA 1.228 57.027 55.803 -0.006 0.000 0.855 25 Q CB -0.123 28.629 28.738 0.023 0.000 0.911 25 Q HN 0.579 nan 8.270 nan 0.000 0.438 26 E N 0.759 120.870 120.200 -0.148 0.000 2.077 26 E HA -0.161 4.189 4.350 0.000 0.000 0.193 26 E C 2.087 178.657 176.600 -0.049 0.000 0.989 26 E CA 0.935 57.247 56.400 -0.146 0.000 0.800 26 E CB -0.102 29.374 29.700 -0.374 0.000 0.746 26 E HN 0.397 nan 8.360 nan 0.000 0.452 27 L N 0.291 121.499 121.223 -0.025 0.000 2.044 27 L HA -0.127 4.213 4.340 0.000 0.000 0.205 27 L C 2.647 179.607 176.870 0.150 0.000 1.075 27 L CA 0.705 55.620 54.840 0.125 0.000 0.747 27 L CB -0.462 41.665 42.059 0.113 0.000 0.903 27 L HN 0.089 nan 8.230 nan 0.000 0.435 28 L N -0.922 120.359 121.223 0.096 0.000 2.131 28 L HA -0.247 4.093 4.340 0.000 0.000 0.210 28 L C 2.623 179.546 176.870 0.089 0.000 1.092 28 L CA 1.073 55.972 54.840 0.098 0.000 0.759 28 L CB -0.582 41.528 42.059 0.084 0.000 0.903 28 L HN 0.312 nan 8.230 nan 0.000 0.435 29 H N -0.519 118.533 119.070 -0.030 0.000 2.372 29 H HA -0.097 4.459 4.556 0.000 0.000 0.301 29 H C 2.210 177.462 175.328 -0.126 0.000 1.065 29 H CA 1.929 57.942 56.048 -0.058 0.000 1.364 29 H CB 0.123 29.852 29.762 -0.055 0.000 1.406 29 H HN 0.057 nan 8.280 nan 0.000 0.521 30 T N -0.474 113.951 114.554 -0.214 0.000 2.896 30 T HA -0.037 4.313 4.350 0.000 0.000 0.263 30 T C 0.119 174.408 174.700 -0.685 0.000 1.050 30 T CA 0.966 62.742 62.100 -0.541 0.000 1.140 30 T CB -0.058 68.338 68.868 -0.787 0.000 0.877 30 T HN 0.185 nan 8.240 nan 0.000 0.457 31 F N 1.467 121.387 119.950 -0.050 0.000 2.928 31 F HA 0.329 4.856 4.527 0.000 0.000 0.337 31 F C 1.772 177.548 175.800 -0.040 0.000 1.259 31 F CA -0.934 57.039 58.000 -0.045 0.000 1.267 31 F CB -0.343 38.634 39.000 -0.039 0.000 0.986 31 F HN 0.047 nan 8.300 nan 0.000 0.507 32 S N -0.982 114.739 115.700 0.035 0.000 2.440 32 S HA -0.214 4.256 4.470 0.000 0.000 0.240 32 S C 1.384 176.008 174.600 0.040 0.000 1.014 32 S CA 1.610 59.826 58.200 0.027 0.000 0.980 32 S CB -0.217 62.964 63.200 -0.032 0.000 0.775 32 S HN 0.606 nan 8.310 nan 0.000 0.499 33 E N 0.066 120.295 120.200 0.048 0.000 2.473 33 E HA 0.118 4.469 4.350 0.000 0.000 0.204 33 E C 0.884 177.514 176.600 0.049 0.000 0.994 33 E CA 0.237 56.661 56.400 0.040 0.000 0.945 33 E CB 0.336 30.050 29.700 0.023 0.000 0.990 33 E HN 0.566 nan 8.360 nan 0.000 0.493 34 E N 0.135 120.384 120.200 0.081 0.000 2.498 34 E HA 0.204 4.555 4.350 0.000 0.000 0.203 34 E C -0.107 176.493 176.600 0.001 0.000 1.013 34 E CA 0.074 56.500 56.400 0.043 0.000 0.927 34 E CB 0.881 30.614 29.700 0.054 0.000 1.012 34 E HN 0.100 nan 8.360 nan 0.000 0.482 35 I N 1.177 121.764 120.570 0.028 0.000 2.377 35 I HA 0.132 4.302 4.170 0.000 0.000 0.293 35 I C 1.328 177.440 176.117 -0.008 0.000 0.987 35 I CA -0.205 61.087 61.300 -0.012 0.000 1.185 35 I CB 1.920 39.938 38.000 0.029 0.000 1.341 35 I HN 0.032 nan 8.210 nan 0.000 0.455 36 E N 6.138 126.300 120.200 -0.063 0.000 2.051 36 E HA -0.097 4.254 4.350 0.000 0.000 0.189 36 E C -0.896 175.773 176.600 0.115 0.000 0.979 36 E CA 1.040 57.441 56.400 0.001 0.000 0.803 36 E CB 0.495 30.166 29.700 -0.048 0.000 0.761 36 E HN 0.582 nan 8.360 nan 0.000 0.451 37 Y N -3.593 116.721 120.300 0.023 0.000 2.687 37 Y HA 0.474 5.024 4.550 0.000 0.000 0.338 37 Y C -1.706 174.212 175.900 0.029 0.000 1.189 37 Y CA -1.441 56.673 58.100 0.024 0.000 1.097 37 Y CB 0.842 39.313 38.460 0.019 0.000 1.342 37 Y HN -0.301 nan 8.280 nan 0.000 0.461 38 V N 2.412 122.513 119.914 0.311 0.000 2.444 38 V HA 0.902 5.022 4.120 0.000 0.000 0.294 38 V C -0.322 175.941 176.094 0.281 0.000 1.022 38 V CA -0.237 62.195 62.300 0.220 0.000 0.850 38 V CB 1.132 33.021 31.823 0.110 0.000 0.992 38 V HN 1.175 nan 8.190 nan 0.000 0.426 39 A N 5.968 128.971 122.820 0.305 0.000 2.342 39 A HA 0.894 5.214 4.320 0.000 0.000 0.323 39 A C -0.938 176.698 177.584 0.086 0.000 1.125 39 A CA -0.554 51.566 52.037 0.138 0.000 0.785 39 A CB 0.964 20.036 19.000 0.119 0.000 1.221 39 A HN 0.797 nan 8.150 nan 0.000 0.463 40 L N 2.696 123.916 121.223 -0.006 0.000 2.272 40 L HA 0.403 4.743 4.340 0.000 0.000 0.289 40 L C -0.834 176.010 176.870 -0.044 0.000 1.032 40 L CA -0.480 54.424 54.840 0.107 0.000 0.810 40 L CB 1.122 43.288 42.059 0.179 0.000 1.205 40 L HN 0.764 nan 8.230 nan 0.000 0.422 41 H N 3.736 122.773 119.070 -0.055 0.000 2.638 41 H HA 0.269 4.825 4.556 0.000 0.000 0.303 41 H C -2.280 172.873 175.328 -0.292 0.000 1.034 41 H CA -1.874 54.052 56.048 -0.204 0.000 1.225 41 H CB 0.791 30.210 29.762 -0.571 0.000 1.394 41 H HN 0.320 nan 8.280 nan 0.000 0.477 42 P HA -0.015 nan 4.420 nan 0.000 0.267 42 P C -0.223 176.926 177.300 -0.252 0.000 1.209 42 P CA 0.245 62.989 63.100 -0.593 0.000 0.763 42 P CB 1.690 33.258 31.700 -0.220 0.000 0.816 43 D N 0.988 121.237 120.400 -0.251 0.000 2.712 43 D HA 0.343 4.983 4.640 0.000 0.000 0.252 43 D C -0.025 176.278 176.300 0.004 0.000 1.123 43 D CA -0.158 53.840 54.000 -0.003 0.000 1.109 43 D CB 1.801 42.688 40.800 0.145 0.000 1.313 43 D HN 0.316 nan 8.370 nan 0.000 0.629 44 T N -2.523 112.060 114.554 0.049 0.000 2.862 44 T HA 0.562 4.912 4.350 0.000 0.000 0.276 44 T C 0.868 175.596 174.700 0.046 0.000 0.974 44 T CA -0.466 61.654 62.100 0.034 0.000 0.966 44 T CB 0.765 69.652 68.868 0.032 0.000 1.072 44 T HN 0.403 nan 8.240 nan 0.000 0.538 45 G N -0.639 108.170 108.800 0.015 0.000 2.227 45 G HA2 0.296 4.256 3.960 0.000 0.000 0.250 45 G HA3 0.296 4.256 3.960 0.000 0.000 0.250 45 G C 1.355 176.290 174.900 0.059 0.000 0.910 45 G CA -0.003 45.098 45.100 0.002 0.000 0.922 45 G HN 2.088 nan 8.290 nan 0.000 0.385 46 G N 1.737 110.555 108.800 0.030 0.000 2.216 46 G HA2 -0.379 3.581 3.960 0.000 0.000 0.269 46 G HA3 -0.379 3.581 3.960 0.000 0.000 0.269 46 G C 0.854 176.038 174.900 0.473 0.000 0.981 46 G CA 1.056 46.290 45.100 0.223 0.000 0.658 46 G HN 0.973 nan 8.290 nan 0.000 0.539 47 R N -0.592 120.151 120.500 0.405 0.000 2.340 47 R HA 0.579 4.919 4.340 0.000 0.000 0.300 47 R C -1.231 175.491 176.300 0.704 0.000 1.069 47 R CA -0.568 55.792 56.100 0.435 0.000 0.984 47 R CB 0.154 30.612 30.300 0.262 0.000 1.003 47 R HN 0.300 nan 8.270 nan 0.000 0.459 48 F N 3.686 123.866 119.950 0.382 0.000 3.152 48 F HA 0.273 4.801 4.527 0.000 0.000 0.367 48 F C -1.516 174.420 175.800 0.227 0.000 1.272 48 F CA -0.420 57.789 58.000 0.348 0.000 1.172 48 F CB 1.160 40.242 39.000 0.137 0.000 1.552 48 F HN 0.621 nan 8.300 nan 0.000 0.616 49 E N 6.254 126.345 120.200 -0.182 0.000 2.331 49 E HA 0.652 5.002 4.350 0.000 0.000 0.275 49 E C -1.644 174.791 176.600 -0.275 0.000 0.895 49 E CA -0.692 55.579 56.400 -0.215 0.000 0.753 49 E CB 2.088 31.694 29.700 -0.156 0.000 1.216 49 E HN 0.611 nan 8.360 nan 0.000 0.434 50 I N 3.799 124.148 120.570 -0.369 0.000 2.509 50 I HA 0.439 4.609 4.170 0.000 0.000 0.293 50 I C -1.064 174.808 176.117 -0.409 0.000 1.020 50 I CA -0.773 60.380 61.300 -0.245 0.000 1.088 50 I CB 1.214 39.124 38.000 -0.150 0.000 1.267 50 I HN 0.436 nan 8.210 nan 0.000 0.430 51 F N 4.371 124.365 119.950 0.074 0.000 2.546 51 F HA 0.539 5.066 4.527 0.000 0.000 0.320 51 F C -0.183 175.623 175.800 0.011 0.000 1.076 51 F CA -0.762 57.268 58.000 0.050 0.000 0.928 51 F CB 1.847 40.893 39.000 0.078 0.000 1.189 51 F HN 0.330 nan 8.300 nan 0.000 0.465 52 C N 4.385 123.787 119.300 0.170 0.000 2.381 52 C HA 0.467 4.927 4.460 0.000 0.000 0.328 52 C C -0.361 174.647 174.990 0.030 0.000 1.190 52 C CA -0.869 58.175 59.018 0.042 0.000 1.369 52 C CB -0.794 26.931 27.740 -0.025 0.000 2.029 52 C HN 0.884 nan 8.230 nan 0.000 0.448 53 N N 3.751 122.444 118.700 -0.012 0.000 2.727 53 N HA -0.191 4.549 4.740 0.000 0.000 0.249 53 N C 1.034 176.552 175.510 0.013 0.000 1.048 53 N CA 2.090 55.127 53.050 -0.023 0.000 0.714 53 N CB -1.294 37.168 38.487 -0.042 0.000 0.959 53 N HN 1.838 nan 8.380 nan 0.000 0.544 54 G N -3.011 105.816 108.800 0.045 0.000 2.234 54 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 54 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 54 G C 0.047 175.021 174.900 0.124 0.000 0.987 54 G CA 0.360 45.478 45.100 0.030 0.000 0.625 54 G HN 0.510 nan 8.290 nan 0.000 0.532 55 V N 2.052 122.059 119.914 0.155 0.000 2.407 55 V HA 0.431 4.551 4.120 0.000 0.000 0.278 55 V C 0.806 177.037 176.094 0.229 0.000 1.037 55 V CA -0.390 62.008 62.300 0.163 0.000 0.900 55 V CB 1.742 33.605 31.823 0.066 0.000 0.983 55 V HN 0.461 nan 8.190 nan 0.000 0.459 56 Q N 4.414 124.345 119.800 0.218 0.000 2.262 56 Q HA 0.196 4.536 4.340 0.000 0.000 0.272 56 Q C 0.610 176.546 176.000 -0.108 0.000 1.076 56 Q CA -0.010 55.724 55.803 -0.116 0.000 0.905 56 Q CB 0.613 29.258 28.738 -0.155 0.000 1.182 56 Q HN 0.909 nan 8.270 nan 0.000 0.390 57 I N 1.658 122.158 120.570 -0.117 0.000 4.082 57 I HA 0.438 4.608 4.170 0.000 0.000 0.337 57 I C -0.392 175.797 176.117 0.120 0.000 1.352 57 I CA -0.522 60.779 61.300 0.001 0.000 1.097 57 I CB 0.440 38.461 38.000 0.034 0.000 1.048 57 I HN 0.458 nan 8.210 nan 0.000 0.393 58 W N 2.179 123.336 121.300 -0.238 0.000 3.953 58 W HA 0.412 5.072 4.660 -0.000 0.000 0.286 58 W C -2.052 174.322 176.519 -0.243 0.000 1.256 58 W CA -0.404 56.828 57.345 -0.188 0.000 1.244 58 W CB 1.879 31.263 29.460 -0.127 0.000 1.262 58 W HN -0.106 nan 8.180 nan 0.000 0.522 59 E N 5.069 124.927 120.200 -0.570 0.000 2.281 59 E HA 0.225 4.575 4.350 0.000 0.000 0.266 59 E C 0.795 177.171 176.600 -0.373 0.000 0.893 59 E CA -0.354 55.854 56.400 -0.321 0.000 0.798 59 E CB 1.809 31.342 29.700 -0.279 0.000 1.245 59 E HN 0.693 nan 8.360 nan 0.000 0.410 60 R N 3.404 123.873 120.500 -0.052 0.000 2.115 60 R HA -0.221 4.119 4.340 0.000 0.000 0.239 60 R C 1.265 177.463 176.300 -0.170 0.000 1.133 60 R CA 2.454 58.497 56.100 -0.096 0.000 0.935 60 R CB 0.147 30.398 30.300 -0.082 0.000 0.853 60 R HN 0.366 nan 8.270 nan 0.000 0.433 61 K N 0.085 120.426 120.400 -0.099 0.000 2.009 61 K HA -0.246 4.074 4.320 0.000 0.000 0.210 61 K C 2.321 178.839 176.600 -0.137 0.000 1.049 61 K CA 1.898 58.136 56.287 -0.083 0.000 0.929 61 K CB -0.301 32.178 32.500 -0.037 0.000 0.714 61 K HN 0.354 nan 8.250 nan 0.000 0.440 62 Q N 0.976 120.664 119.800 -0.187 0.000 2.045 62 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 62 Q C 1.649 177.477 176.000 -0.285 0.000 0.991 62 Q CA 1.637 57.306 55.803 -0.222 0.000 0.851 62 Q CB 0.168 28.748 28.738 -0.262 0.000 0.911 62 Q HN 0.227 nan 8.270 nan 0.000 0.418 63 E N -1.023 118.910 120.200 -0.445 0.000 2.371 63 E HA 0.035 4.385 4.350 0.000 0.000 0.194 63 E C 0.865 177.324 176.600 -0.235 0.000 1.012 63 E CA 0.800 56.901 56.400 -0.499 0.000 0.860 63 E CB 0.310 29.336 29.700 -1.124 0.000 0.811 63 E HN 0.589 nan 8.360 nan 0.000 0.502 64 G N 0.843 109.536 108.800 -0.177 0.000 2.272 64 G HA2 -0.145 3.815 3.960 0.000 0.000 0.280 64 G HA3 -0.145 3.815 3.960 0.000 0.000 0.280 64 G C 0.523 175.399 174.900 -0.041 0.000 1.067 64 G CA 0.797 45.846 45.100 -0.083 0.000 0.902 64 G HN 0.707 nan 8.290 nan 0.000 0.500 65 G N -1.792 106.951 108.800 -0.095 0.000 2.356 65 G HA2 0.534 4.494 3.960 0.000 0.000 0.266 65 G HA3 0.534 4.494 3.960 0.000 0.000 0.266 65 G C -0.930 173.862 174.900 -0.181 0.000 1.312 65 G CA -0.364 44.685 45.100 -0.085 0.000 0.922 65 G HN 0.855 nan 8.290 nan 0.000 0.480 66 F N 2.092 122.115 119.950 0.122 0.000 2.492 66 F HA 0.651 5.178 4.527 -0.000 0.000 0.327 66 F C -1.565 174.139 175.800 -0.161 0.000 1.079 66 F CA -1.837 56.116 58.000 -0.078 0.000 0.967 66 F CB 2.050 40.789 39.000 -0.436 0.000 1.169 66 F HN 0.274 nan 8.300 nan 0.000 0.472 67 P HA 0.131 nan 4.420 nan 0.000 0.275 67 P C -0.955 176.161 177.300 -0.307 0.000 1.228 67 P CA -0.296 62.215 63.100 -0.982 0.000 0.786 67 P CB 1.043 31.638 31.700 -1.842 0.000 0.927 68 E N 0.782 120.897 120.200 -0.140 0.000 2.349 68 E HA 0.277 4.628 4.350 0.000 0.000 0.265 68 E C 1.303 177.861 176.600 -0.071 0.000 1.064 68 E CA -0.639 55.764 56.400 0.006 0.000 0.886 68 E CB 0.775 30.508 29.700 0.055 0.000 1.036 68 E HN 0.434 nan 8.360 nan 0.000 0.413 69 A N 2.839 125.654 122.820 -0.009 0.000 1.917 69 A HA -0.272 4.048 4.320 0.000 0.000 0.219 69 A C 2.044 179.591 177.584 -0.062 0.000 1.182 69 A CA 2.011 53.973 52.037 -0.125 0.000 0.633 69 A CB -0.367 18.633 19.000 0.001 0.000 0.819 69 A HN 0.665 nan 8.150 nan 0.000 0.448 70 K N -0.443 119.958 120.400 0.002 0.000 2.026 70 K HA -0.092 4.228 4.320 0.000 0.000 0.208 70 K C 1.837 178.453 176.600 0.027 0.000 1.048 70 K CA 1.626 57.924 56.287 0.019 0.000 0.929 70 K CB -0.292 32.229 32.500 0.035 0.000 0.713 70 K HN 0.229 nan 8.250 nan 0.000 0.439 71 V N 1.596 121.526 119.914 0.026 0.000 2.343 71 V HA -0.252 3.868 4.120 0.000 0.000 0.247 71 V C 2.304 178.425 176.094 0.045 0.000 1.051 71 V CA 1.550 63.886 62.300 0.059 0.000 1.036 71 V CB -0.445 31.441 31.823 0.105 0.000 0.654 71 V HN 0.352 nan 8.190 nan 0.000 0.451 72 L N -0.009 121.191 121.223 -0.038 0.000 2.046 72 L HA -0.140 4.200 4.340 0.000 0.000 0.208 72 L C 2.407 179.295 176.870 0.029 0.000 1.077 72 L CA 1.922 56.732 54.840 -0.050 0.000 0.747 72 L CB -0.672 41.280 42.059 -0.179 0.000 0.896 72 L HN 0.223 nan 8.230 nan 0.000 0.432 73 K N -0.890 119.550 120.400 0.067 0.000 2.057 73 K HA -0.252 4.068 4.320 0.000 0.000 0.207 73 K C 2.082 178.818 176.600 0.228 0.000 1.049 73 K CA 1.803 58.227 56.287 0.229 0.000 0.931 73 K CB -0.310 32.277 32.500 0.145 0.000 0.714 73 K HN 0.518 nan 8.250 nan 0.000 0.440 74 Q N 1.365 121.242 119.800 0.128 0.000 2.084 74 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 74 Q C 1.949 177.986 176.000 0.063 0.000 0.978 74 Q CA 1.396 57.261 55.803 0.102 0.000 0.844 74 Q CB 0.055 28.840 28.738 0.077 0.000 0.898 74 Q HN 0.256 nan 8.270 nan 0.000 0.426 75 R N -0.255 120.278 120.500 0.056 0.000 2.148 75 R HA -0.061 4.279 4.340 0.000 0.000 0.227 75 R C 2.319 178.606 176.300 -0.022 0.000 1.103 75 R CA 1.179 57.299 56.100 0.033 0.000 0.983 75 R CB -0.032 30.311 30.300 0.071 0.000 0.874 75 R HN 0.164 nan 8.270 nan 0.000 0.451 76 V N 0.674 120.551 119.914 -0.061 0.000 2.407 76 V HA -0.173 3.947 4.120 0.000 0.000 0.245 76 V C 2.423 178.331 176.094 -0.309 0.000 1.041 76 V CA 1.444 63.618 62.300 -0.209 0.000 1.040 76 V CB -0.469 31.164 31.823 -0.317 0.000 0.671 76 V HN 0.268 nan 8.190 nan 0.000 0.455 77 R N 0.279 120.650 120.500 -0.216 0.000 2.096 77 R HA -0.190 4.151 4.340 0.000 0.000 0.235 77 R C 1.858 178.113 176.300 -0.075 0.000 1.127 77 R CA 1.942 57.964 56.100 -0.130 0.000 0.968 77 R CB -0.290 30.088 30.300 0.130 0.000 0.861 77 R HN 0.484 nan 8.270 nan 0.000 0.440 78 D N 0.251 120.626 120.400 -0.042 0.000 2.310 78 D HA -0.107 4.533 4.640 0.000 0.000 0.212 78 D C 1.533 177.806 176.300 -0.044 0.000 0.965 78 D CA 0.859 54.843 54.000 -0.027 0.000 0.879 78 D CB 0.160 40.956 40.800 -0.007 0.000 0.921 78 D HN 0.343 nan 8.370 nan 0.000 0.510 79 L N -0.227 120.950 121.223 -0.077 0.000 2.554 79 L HA 0.189 4.529 4.340 0.000 0.000 0.225 79 L C 2.060 178.873 176.870 -0.094 0.000 1.104 79 L CA 0.048 54.843 54.840 -0.075 0.000 0.866 79 L CB 0.460 42.474 42.059 -0.075 0.000 1.047 79 L HN -0.056 nan 8.230 nan 0.000 0.468 80 I N -0.659 119.834 120.570 -0.128 0.000 2.512 80 I HA -0.015 4.155 4.170 0.000 0.000 0.247 80 I C 0.353 176.430 176.117 -0.066 0.000 1.094 80 I CA 0.537 61.764 61.300 -0.122 0.000 1.427 80 I CB 0.197 38.081 38.000 -0.194 0.000 1.149 80 I HN 0.172 nan 8.210 nan 0.000 0.438 81 D N 0.000 120.370 120.400 -0.051 0.000 6.856 81 D HA 0.000 4.640 4.640 0.000 0.000 0.175 81 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 81 D CB 0.000 40.801 40.800 0.002 0.000 0.688 81 D HN 0.000 nan 8.370 nan 0.000 0.683