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 1w5c_1_E DATA FIRST_RESID 8 DATA SEQUENCE RPFSDIITSV RYWVIHSITI PALFIAGWLF VSTGLAYDVF GTPRPDSYYA DATA SEQUENCE QEQRSIPLVT DRFXAKQQVE TFLEQLK 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 8 R HA 0.000 nan 4.340 nan 0.000 0.000 8 R C 0.000 176.330 176.300 0.050 0.000 0.000 8 R CA 0.000 56.116 56.100 0.027 0.000 0.000 8 R CB 0.000 30.312 30.300 0.019 0.000 0.000 9 P HA 0.144 nan 4.420 nan 0.000 0.204 9 P C -0.021 177.369 177.300 0.149 0.000 1.012 9 P CA 0.489 63.653 63.100 0.106 0.000 0.835 9 P CB -0.290 31.501 31.700 0.151 0.000 0.603 10 F N 0.209 120.132 119.950 -0.046 0.000 2.080 10 F HA -0.198 4.329 4.527 0.000 0.000 0.129 10 F C 0.798 176.541 175.800 -0.094 0.000 1.093 10 F CA 0.802 58.760 58.000 -0.070 0.000 0.668 10 F CB -0.795 38.165 39.000 -0.068 0.000 0.540 10 F HN 0.076 nan 8.300 nan 0.000 0.736 11 S N -2.453 113.249 115.700 0.004 0.000 2.702 11 S HA 0.156 4.626 4.470 0.000 0.000 0.257 11 S C 0.821 175.371 174.600 -0.084 0.000 0.981 11 S CA 0.056 58.237 58.200 -0.032 0.000 1.414 11 S CB -0.436 62.764 63.200 -0.000 0.000 1.239 11 S HN 0.471 nan 8.310 nan 0.000 0.676 12 D N 2.939 123.275 120.400 -0.106 0.000 2.165 12 D HA 0.317 4.957 4.640 0.000 0.000 0.213 12 D C 1.820 178.021 176.300 -0.164 0.000 0.983 12 D CA 1.107 55.044 54.000 -0.105 0.000 0.881 12 D CB -0.895 39.852 40.800 -0.089 0.000 1.028 12 D HN 0.344 nan 8.370 nan 0.000 0.457 13 I N 0.526 120.961 120.570 -0.226 0.000 2.145 13 I HA -0.227 3.943 4.170 0.000 0.000 0.244 13 I C 2.737 178.505 176.117 -0.582 0.000 1.075 13 I CA 1.229 62.367 61.300 -0.270 0.000 1.332 13 I CB -0.409 37.436 38.000 -0.258 0.000 1.033 13 I HN 0.239 nan 8.210 nan 0.000 0.410 14 I N 0.259 120.406 120.570 -0.704 0.000 2.567 14 I HA -0.215 3.956 4.170 0.000 0.000 0.257 14 I C 1.846 177.626 176.117 -0.563 0.000 1.184 14 I CA 1.377 62.095 61.300 -0.969 0.000 1.451 14 I CB -0.413 37.264 38.000 -0.538 0.000 1.089 14 I HN 0.248 nan 8.210 nan 0.000 0.441 15 T N -1.118 113.275 114.554 -0.269 0.000 3.054 15 T HA 0.034 4.385 4.350 0.000 0.000 0.255 15 T C 1.802 176.506 174.700 0.006 0.000 1.035 15 T CA 0.367 62.438 62.100 -0.048 0.000 0.941 15 T CB 0.293 69.149 68.868 -0.020 0.000 1.026 15 T HN 0.221 nan 8.240 nan 0.000 0.533 16 S N 0.795 116.457 115.700 -0.063 0.000 2.368 16 S HA -0.177 4.293 4.470 0.000 0.000 0.226 16 S C 1.774 176.452 174.600 0.130 0.000 1.044 16 S CA 1.972 60.190 58.200 0.031 0.000 1.062 16 S CB -0.107 63.122 63.200 0.048 0.000 0.931 16 S HN 0.379 nan 8.310 nan 0.000 0.440 17 V N -0.887 119.178 119.914 0.252 0.000 0.444 17 V HA -0.272 3.848 4.120 0.000 0.000 0.092 17 V C 1.855 178.127 176.094 0.298 0.000 2.547 17 V CA 1.882 64.378 62.300 0.327 0.000 3.716 17 V CB -1.460 30.471 31.823 0.181 0.000 0.988 17 V HN 0.534 nan 8.190 nan 0.000 1.038 18 R N -0.605 120.016 120.500 0.202 0.000 2.092 18 R HA -0.176 4.164 4.340 0.000 0.000 0.231 18 R C 2.180 178.613 176.300 0.222 0.000 1.119 18 R CA 2.370 58.572 56.100 0.171 0.000 0.970 18 R CB -0.278 30.087 30.300 0.107 0.000 0.864 18 R HN 0.763 nan 8.270 nan 0.000 0.440 19 Y N 0.031 120.384 120.300 0.089 0.000 2.069 19 Y HA -0.309 4.241 4.550 0.000 0.000 0.278 19 Y C 1.741 177.760 175.900 0.198 0.000 1.175 19 Y CA 2.008 60.170 58.100 0.103 0.000 1.134 19 Y CB -0.998 37.379 38.460 -0.139 0.000 0.965 19 Y HN 0.137 nan 8.280 nan 0.000 0.498 20 W N 0.001 121.594 121.300 0.488 0.000 2.304 20 W HA -0.317 4.344 4.660 0.000 0.000 0.315 20 W C 2.481 179.086 176.519 0.143 0.000 1.233 20 W CA 2.253 59.788 57.345 0.318 0.000 1.261 20 W CB -0.624 28.959 29.460 0.205 0.000 1.150 20 W HN -0.025 nan 8.180 nan 0.000 0.494 21 V N 0.779 120.909 119.914 0.361 0.000 2.214 21 V HA -0.376 3.744 4.120 0.000 0.000 0.247 21 V C 1.911 178.060 176.094 0.092 0.000 1.051 21 V CA 2.164 64.575 62.300 0.186 0.000 1.003 21 V CB -1.256 30.641 31.823 0.123 0.000 0.635 21 V HN 0.174 nan 8.190 nan 0.000 0.447 22 I N -0.202 120.375 120.570 0.011 0.000 2.113 22 I HA -0.344 3.826 4.170 0.000 0.000 0.242 22 I C 2.531 178.500 176.117 -0.247 0.000 1.064 22 I CA 2.364 63.569 61.300 -0.158 0.000 1.320 22 I CB -0.685 37.141 38.000 -0.291 0.000 1.028 22 I HN 0.423 nan 8.210 nan 0.000 0.406 23 H N -0.776 118.163 119.070 -0.219 0.000 2.372 23 H HA -0.072 4.484 4.556 0.000 0.000 0.301 23 H C 2.464 177.778 175.328 -0.023 0.000 1.065 23 H CA 1.371 57.294 56.048 -0.209 0.000 1.364 23 H CB -0.342 29.128 29.762 -0.487 0.000 1.406 23 H HN 0.157 nan 8.280 nan 0.000 0.521 24 S N -0.105 115.732 115.700 0.228 0.000 2.440 24 S HA -0.136 4.334 4.470 0.000 0.000 0.240 24 S C 1.855 176.520 174.600 0.108 0.000 1.014 24 S CA 1.199 59.537 58.200 0.230 0.000 0.980 24 S CB -0.336 63.019 63.200 0.259 0.000 0.775 24 S HN 0.364 nan 8.310 nan 0.000 0.499 25 I N -0.109 120.498 120.570 0.061 0.000 2.867 25 I HA -0.024 4.146 4.170 0.000 0.000 0.265 25 I C 2.338 178.460 176.117 0.008 0.000 1.162 25 I CA 0.892 62.205 61.300 0.022 0.000 1.471 25 I CB -0.430 37.569 38.000 -0.002 0.000 1.123 25 I HN 0.258 nan 8.210 nan 0.000 0.440 26 T N 1.361 115.906 114.554 -0.015 0.000 2.809 26 T HA 0.050 4.400 4.350 0.000 0.000 0.260 26 T C 1.961 176.683 174.700 0.036 0.000 1.039 26 T CA 0.991 63.078 62.100 -0.020 0.000 1.141 26 T CB -0.082 68.727 68.868 -0.098 0.000 0.869 26 T HN 0.124 nan 8.240 nan 0.000 0.437 27 I N 1.568 122.182 120.570 0.073 0.000 2.052 27 I HA -0.147 4.023 4.170 0.000 0.000 0.235 27 I C -0.683 175.514 176.117 0.133 0.000 1.046 27 I CA 1.584 62.952 61.300 0.113 0.000 1.308 27 I CB -1.435 36.644 38.000 0.131 0.000 1.031 27 I HN 0.145 nan 8.210 nan 0.000 0.395 28 P HA -0.217 nan 4.420 nan 0.000 0.216 28 P C 1.496 178.877 177.300 0.135 0.000 1.150 28 P CA 2.017 65.169 63.100 0.086 0.000 0.843 28 P CB -0.078 31.623 31.700 0.001 0.000 0.787 29 A N -0.832 122.041 122.820 0.088 0.000 1.927 29 A HA -0.233 4.087 4.320 0.000 0.000 0.220 29 A C 2.173 179.817 177.584 0.100 0.000 1.185 29 A CA 1.787 53.869 52.037 0.075 0.000 0.639 29 A CB -1.651 17.374 19.000 0.042 0.000 0.820 29 A HN 0.139 nan 8.150 nan 0.000 0.451 30 L N -2.761 118.531 121.223 0.114 0.000 2.007 30 L HA -0.062 4.278 4.340 0.000 0.000 0.205 30 L C 2.441 179.408 176.870 0.161 0.000 1.073 30 L CA 1.440 56.346 54.840 0.110 0.000 0.744 30 L CB -0.696 41.420 42.059 0.095 0.000 0.898 30 L HN 0.466 nan 8.230 nan 0.000 0.435 31 F N 1.034 121.022 119.950 0.063 0.000 2.141 31 F HA -0.321 4.206 4.527 0.000 0.000 0.300 31 F C 2.231 178.104 175.800 0.121 0.000 1.079 31 F CA 1.786 59.839 58.000 0.089 0.000 1.264 31 F CB -0.074 38.960 39.000 0.057 0.000 1.011 31 F HN -0.049 nan 8.300 nan 0.000 0.487 32 I N -0.600 120.163 120.570 0.322 0.000 2.584 32 I HA -0.151 4.019 4.170 0.000 0.000 0.255 32 I C 2.600 178.832 176.117 0.191 0.000 1.145 32 I CA 0.748 62.184 61.300 0.227 0.000 1.462 32 I CB -0.832 37.251 38.000 0.139 0.000 1.102 32 I HN 0.203 nan 8.210 nan 0.000 0.433 33 A N 1.283 124.190 122.820 0.144 0.000 1.877 33 A HA -0.124 4.196 4.320 0.000 0.000 0.216 33 A C 2.439 180.118 177.584 0.158 0.000 1.186 33 A CA 1.991 54.104 52.037 0.127 0.000 0.620 33 A CB -1.405 17.640 19.000 0.075 0.000 0.822 33 A HN 0.427 nan 8.150 nan 0.000 0.443 34 G N -1.629 107.240 108.800 0.115 0.000 2.421 34 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 34 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 34 G C 1.442 176.450 174.900 0.179 0.000 1.171 34 G CA 0.884 46.063 45.100 0.131 0.000 0.775 34 G HN 0.663 nan 8.290 nan 0.000 0.543 35 W N 1.027 122.276 121.300 -0.084 0.000 2.424 35 W HA 0.022 4.683 4.660 0.000 0.000 0.264 35 W C 1.615 178.140 176.519 0.010 0.000 1.229 35 W CA 0.780 58.077 57.345 -0.079 0.000 1.208 35 W CB -0.115 29.289 29.460 -0.093 0.000 1.127 35 W HN 0.227 nan 8.180 nan 0.000 0.588 36 L N -0.952 120.461 121.223 0.317 0.000 2.253 36 L HA -0.082 4.258 4.340 0.000 0.000 0.205 36 L C 2.386 179.356 176.870 0.167 0.000 1.078 36 L CA 0.464 55.449 54.840 0.242 0.000 0.805 36 L CB -1.140 41.054 42.059 0.225 0.000 0.963 36 L HN -0.240 nan 8.230 nan 0.000 0.459 37 F N 0.206 120.182 119.950 0.043 0.000 2.333 37 F HA -0.142 4.385 4.527 0.000 0.000 0.300 37 F C 1.882 177.671 175.800 -0.018 0.000 1.083 37 F CA 1.155 59.169 58.000 0.023 0.000 1.395 37 F CB -0.052 38.964 39.000 0.027 0.000 1.056 37 F HN -0.238 nan 8.300 nan 0.000 0.529 38 V N -1.090 118.750 119.914 -0.124 0.000 2.374 38 V HA -0.160 3.960 4.120 0.000 0.000 0.241 38 V C 2.433 178.366 176.094 -0.269 0.000 1.034 38 V CA 1.757 63.873 62.300 -0.308 0.000 1.037 38 V CB -0.647 30.999 31.823 -0.296 0.000 0.682 38 V HN 0.267 nan 8.190 nan 0.000 0.463 39 S N 0.043 115.626 115.700 -0.196 0.000 2.356 39 S HA -0.202 4.269 4.470 0.000 0.000 0.223 39 S C 2.006 176.588 174.600 -0.030 0.000 1.032 39 S CA 2.057 60.191 58.200 -0.111 0.000 1.005 39 S CB -0.400 62.769 63.200 -0.051 0.000 0.867 39 S HN 0.689 nan 8.310 nan 0.000 0.449 40 T N 0.335 114.876 114.554 -0.021 0.000 2.474 40 T HA 0.053 4.403 4.350 0.000 0.000 0.254 40 T C 1.695 176.392 174.700 -0.005 0.000 1.191 40 T CA 1.744 63.842 62.100 -0.004 0.000 1.231 40 T CB -0.708 68.164 68.868 0.006 0.000 0.865 40 T HN 0.611 nan 8.240 nan 0.000 0.398 41 G N -1.090 107.673 108.800 -0.061 0.000 3.827 41 G HA2 0.001 3.961 3.960 0.000 0.000 0.218 41 G HA3 0.001 3.961 3.960 0.000 0.000 0.218 41 G C 1.103 175.937 174.900 -0.110 0.000 0.892 41 G CA 0.166 45.290 45.100 0.039 0.000 0.857 41 G HN 0.397 nan 8.290 nan 0.000 0.508 42 L N 1.297 122.375 121.223 -0.242 0.000 2.011 42 L HA -0.234 4.106 4.340 0.000 0.000 0.225 42 L C 3.356 179.929 176.870 -0.496 0.000 1.084 42 L CA 2.409 57.094 54.840 -0.259 0.000 0.791 42 L CB -0.870 41.147 42.059 -0.069 0.000 0.898 42 L HN 0.385 nan 8.230 nan 0.000 0.440 43 A N -0.582 121.400 122.820 -1.397 0.000 1.906 43 A HA -0.321 3.999 4.320 0.000 0.000 0.222 43 A C 1.974 179.487 177.584 -0.118 0.000 1.282 43 A CA 2.550 54.091 52.037 -0.828 0.000 0.675 43 A CB -1.209 17.299 19.000 -0.819 0.000 0.838 43 A HN 0.406 nan 8.150 nan 0.000 0.469 44 Y N 0.192 120.383 120.300 -0.182 0.000 2.060 44 Y HA -0.189 4.361 4.550 0.000 0.000 0.276 44 Y C 2.458 178.330 175.900 -0.047 0.000 1.127 44 Y CA 1.814 59.865 58.100 -0.082 0.000 1.104 44 Y CB -0.671 37.718 38.460 -0.119 0.000 0.983 44 Y HN 0.336 nan 8.280 nan 0.000 0.483 45 D N -0.689 119.772 120.400 0.101 0.000 2.265 45 D HA -0.134 4.506 4.640 0.000 0.000 0.208 45 D C 2.133 178.423 176.300 -0.017 0.000 0.977 45 D CA 1.083 55.096 54.000 0.022 0.000 0.871 45 D CB -0.202 40.596 40.800 -0.004 0.000 0.925 45 D HN 0.204 nan 8.370 nan 0.000 0.485 46 V N -0.384 119.502 119.914 -0.046 0.000 2.500 46 V HA -0.060 4.060 4.120 0.000 0.000 0.243 46 V C 1.584 177.478 176.094 -0.333 0.000 1.039 46 V CA 0.797 62.974 62.300 -0.206 0.000 1.053 46 V CB -0.318 31.331 31.823 -0.290 0.000 0.695 46 V HN 0.057 nan 8.190 nan 0.000 0.463 47 F N 0.990 120.969 119.950 0.049 0.000 2.773 47 F HA 0.364 4.891 4.527 0.000 0.000 0.304 47 F C 1.983 177.793 175.800 0.016 0.000 1.129 47 F CA 0.661 58.680 58.000 0.032 0.000 1.378 47 F CB -0.510 38.505 39.000 0.024 0.000 1.095 47 F HN 0.277 nan 8.300 nan 0.000 0.565 48 G N 0.964 109.824 108.800 0.100 0.000 2.243 48 G HA2 -0.392 3.568 3.960 0.000 0.000 0.276 48 G HA3 -0.392 3.568 3.960 0.000 0.000 0.276 48 G C 0.573 175.509 174.900 0.060 0.000 0.997 48 G CA 0.802 45.935 45.100 0.056 0.000 0.693 48 G HN 0.462 nan 8.290 nan 0.000 0.529 49 T N -0.736 113.890 114.554 0.120 0.000 2.903 49 T HA 0.475 4.825 4.350 0.000 0.000 0.314 49 T C -2.143 172.581 174.700 0.040 0.000 1.078 49 T CA -0.922 61.226 62.100 0.080 0.000 1.114 49 T CB 1.579 70.510 68.868 0.106 0.000 0.987 49 T HN 0.123 nan 8.240 nan 0.000 0.548 50 P HA 0.340 nan 4.420 nan 0.000 0.281 50 P C -0.176 176.915 177.300 -0.348 0.000 1.252 50 P CA -0.614 62.240 63.100 -0.410 0.000 0.778 50 P CB 0.509 31.666 31.700 -0.905 0.000 0.895 51 R N 4.888 125.145 120.500 -0.405 0.000 2.490 51 R HA 0.149 4.489 4.340 0.000 0.000 0.280 51 R C -1.504 174.689 176.300 -0.178 0.000 1.077 51 R CA -1.396 54.457 56.100 -0.411 0.000 1.065 51 R CB -0.387 29.507 30.300 -0.676 0.000 1.003 51 R HN 0.366 nan 8.270 nan 0.000 0.470 52 P HA -0.321 nan 4.420 nan 0.000 0.222 52 P C 0.729 178.122 177.300 0.156 0.000 1.154 52 P CA 1.673 64.921 63.100 0.247 0.000 0.874 52 P CB 0.155 31.934 31.700 0.132 0.000 0.787 53 D N -0.805 119.592 120.400 -0.006 0.000 2.117 53 D HA -0.133 4.507 4.640 0.000 0.000 0.197 53 D C 1.621 177.898 176.300 -0.038 0.000 0.987 53 D CA 1.902 55.887 54.000 -0.026 0.000 0.829 53 D CB -0.657 40.094 40.800 -0.081 0.000 0.961 53 D HN 0.178 nan 8.370 nan 0.000 0.460 54 S N -1.562 114.053 115.700 -0.142 0.000 2.603 54 S HA 0.001 4.471 4.470 0.000 0.000 0.220 54 S C 0.289 174.767 174.600 -0.205 0.000 0.967 54 S CA -0.586 57.505 58.200 -0.180 0.000 0.920 54 S CB -0.820 62.228 63.200 -0.254 0.000 0.773 54 S HN 0.164 nan 8.310 nan 0.000 0.529 55 Y N 1.938 122.163 120.300 -0.125 0.000 2.377 55 Y HA 0.416 4.966 4.550 0.000 0.000 0.330 55 Y C 0.833 176.632 175.900 -0.168 0.000 1.108 55 Y CA -0.115 57.821 58.100 -0.273 0.000 1.308 55 Y CB -0.114 38.111 38.460 -0.391 0.000 1.216 55 Y HN 0.121 nan 8.280 nan 0.000 0.518 56 Y N 0.155 120.531 120.300 0.127 0.000 2.887 56 Y HA -0.341 4.209 4.550 0.000 0.000 0.467 56 Y C 1.257 177.178 175.900 0.035 0.000 1.193 56 Y CA 0.516 58.659 58.100 0.071 0.000 2.533 56 Y CB -1.961 36.542 38.460 0.071 0.000 1.225 56 Y HN 0.638 nan 8.280 nan 0.000 0.630 57 A N -1.348 121.619 122.820 0.244 0.000 2.379 57 A HA 0.311 4.631 4.320 0.000 0.000 0.221 57 A C 0.496 178.127 177.584 0.078 0.000 2.885 57 A CA 0.595 52.701 52.037 0.115 0.000 1.616 57 A CB -0.945 18.104 19.000 0.082 0.000 0.175 57 A HN 0.871 nan 8.150 nan 0.000 0.587 58 Q N -0.545 119.307 119.800 0.088 0.000 2.435 58 Q HA -0.226 4.114 4.340 0.000 0.000 0.312 58 Q C -0.019 175.988 176.000 0.011 0.000 1.333 58 Q CA 1.653 57.479 55.803 0.039 0.000 0.883 58 Q CB -1.056 27.704 28.738 0.038 0.000 1.170 58 Q HN 0.807 nan 8.270 nan 0.000 0.443 59 E N -0.203 119.995 120.200 -0.003 0.000 3.053 59 E HA -0.001 4.349 4.350 0.000 0.000 0.107 59 E C -1.314 175.273 176.600 -0.021 0.000 0.870 59 E CA 0.545 56.938 56.400 -0.012 0.000 1.570 59 E CB 0.324 30.025 29.700 0.001 0.000 0.948 59 E HN 0.480 nan 8.360 nan 0.000 0.337 60 Q N -0.361 119.409 119.800 -0.049 0.000 3.454 60 Q HA 0.083 4.423 4.340 0.000 0.000 0.141 60 Q C -1.897 174.039 176.000 -0.107 0.000 0.983 60 Q CA -0.545 55.220 55.803 -0.064 0.000 1.241 60 Q CB 0.035 28.760 28.738 -0.022 0.000 1.727 60 Q HN 0.046 nan 8.270 nan 0.000 0.594 61 R N 1.312 121.705 120.500 -0.178 0.000 2.668 61 R HA 0.770 5.110 4.340 0.000 0.000 0.279 61 R C -0.156 176.110 176.300 -0.057 0.000 0.976 61 R CA -0.430 55.503 56.100 -0.278 0.000 0.978 61 R CB 1.882 31.908 30.300 -0.458 0.000 1.133 61 R HN 0.747 nan 8.270 nan 0.000 0.484 62 S N 1.356 117.099 115.700 0.071 0.000 3.868 62 S HA 0.057 4.527 4.470 0.000 0.000 0.115 62 S C -0.078 174.612 174.600 0.151 0.000 0.838 62 S CA -0.424 57.830 58.200 0.089 0.000 0.958 62 S CB -0.191 63.047 63.200 0.062 0.000 1.035 62 S HN 0.662 nan 8.310 nan 0.000 0.700 63 I N 2.298 123.029 120.570 0.270 0.000 2.728 63 I HA -0.167 4.003 4.170 0.000 0.000 0.127 63 I C -2.022 174.166 176.117 0.120 0.000 0.882 63 I CA 0.031 61.464 61.300 0.222 0.000 2.785 63 I CB -1.002 37.108 38.000 0.184 0.000 0.551 63 I HN 0.322 nan 8.210 nan 0.000 0.354 64 P HA 0.053 nan 4.420 nan 0.000 0.266 64 P C 0.144 177.472 177.300 0.047 0.000 1.162 64 P CA 0.647 63.787 63.100 0.067 0.000 0.758 64 P CB 0.406 32.142 31.700 0.059 0.000 0.774 65 L N 0.678 121.923 121.223 0.037 0.000 0.000 65 L HA 1.002 5.342 4.340 0.000 0.000 0.000 65 L C -0.082 176.801 176.870 0.022 0.000 0.000 65 L CA -0.299 54.558 54.840 0.029 0.000 0.000 65 L CB 0.699 42.775 42.059 0.029 0.000 0.000 65 L HN 0.588 nan 8.230 nan 0.000 0.000 66 V N -2.646 nan 119.914 nan 0.000 0.000 66 V HA 1.162 5.282 4.120 0.000 0.000 0.000 66 V C -0.079 nan 176.094 nan 0.000 0.000 66 V CA 0.375 62.683 62.300 0.014 0.000 0.000 66 V CB 0.794 nan 31.823 nan 0.000 0.000 66 V HN 3.069 nan 8.190 nan 0.000 0.000 67 T N -1.694 nan 114.554 nan 0.000 0.000 67 T HA 1.063 5.414 4.350 0.000 0.000 0.000 67 T C -0.242 nan 174.700 nan 0.000 0.000 67 T CA 1.264 63.371 62.100 0.012 0.000 0.000 67 T CB 0.495 nan 68.868 nan 0.000 0.000 67 T HN 3.149 nan 8.240 nan 0.000 0.000 68 D N -2.270 nan 120.400 nan 0.000 0.000 68 D HA 1.149 5.789 4.640 0.000 0.000 0.000 68 D C -0.250 nan 176.300 nan 0.000 0.000 68 D CA 1.143 55.148 54.000 0.007 0.000 0.000 68 D CB -0.205 nan 40.800 nan 0.000 0.000 68 D HN 2.397 nan 8.370 nan 0.000 0.000 69 R N -2.612 nan 120.500 nan 0.000 0.000 69 R HA 1.170 5.510 4.340 0.000 0.000 0.000 69 R C -0.479 nan 176.300 nan 0.000 0.000 69 R CA 0.453 56.557 56.100 0.006 0.000 0.000 69 R CB -0.884 nan 30.300 nan 0.000 0.000 69 R HN 2.555 nan 8.270 nan 0.000 0.000 73 K N -0.742 119.661 120.400 0.004 0.000 2.015 73 K HA -0.132 4.188 4.320 0.000 0.000 0.220 73 K C 2.449 179.051 176.600 0.003 0.000 1.055 73 K CA 3.760 60.050 56.287 0.005 0.000 0.951 73 K CB -1.850 30.654 32.500 0.005 0.000 0.725 73 K HN 1.550 nan 8.250 nan 0.000 0.449 74 Q N -1.136 118.665 119.800 0.002 0.000 1.967 74 Q HA -0.275 4.065 4.340 0.000 0.000 0.210 74 Q C 2.799 178.798 176.000 -0.001 0.000 1.005 74 Q CA 4.217 60.020 55.803 -0.001 0.000 0.862 74 Q CB -1.788 26.949 28.738 -0.002 0.000 0.939 74 Q HN 1.178 nan 8.270 nan 0.000 0.417 75 Q N -0.389 119.410 119.800 -0.001 0.000 2.182 75 Q HA -0.076 4.264 4.340 0.000 0.000 0.213 75 Q C 2.655 178.654 176.000 -0.001 0.000 1.000 75 Q CA 4.147 59.949 55.803 -0.002 0.000 0.889 75 Q CB -1.903 26.834 28.738 -0.001 0.000 0.932 75 Q HN 1.641 nan 8.270 nan 0.000 0.415 76 V N 0.108 120.022 119.914 0.001 0.000 2.295 76 V HA -0.051 4.069 4.120 0.000 0.000 0.246 76 V C 2.467 178.562 176.094 0.003 0.000 1.049 76 V CA 3.807 66.109 62.300 0.003 0.000 1.024 76 V CB -1.673 30.154 31.823 0.005 0.000 0.648 76 V HN 0.787 nan 8.190 nan 0.000 0.447 77 E N 0.105 120.306 120.200 0.001 0.000 2.038 77 E HA -0.230 4.120 4.350 0.000 0.000 0.195 77 E C 2.366 178.963 176.600 -0.005 0.000 1.000 77 E CA 3.535 59.934 56.400 -0.001 0.000 0.803 77 E CB -1.819 27.880 29.700 -0.002 0.000 0.750 77 E HN 0.993 nan 8.360 nan 0.000 0.448 78 T N -0.319 114.231 114.554 -0.006 0.000 2.570 78 T HA -0.028 4.322 4.350 0.000 0.000 0.266 78 T C 2.246 176.941 174.700 -0.008 0.000 1.071 78 T CA 3.858 65.953 62.100 -0.009 0.000 1.172 78 T CB -1.249 67.614 68.868 -0.008 0.000 0.864 78 T HN 1.067 nan 8.240 nan 0.000 0.421 79 F N 1.713 121.661 119.950 -0.004 0.000 2.087 79 F HA 0.192 4.720 4.527 0.000 0.000 0.299 79 F C 3.433 179.232 175.800 -0.001 0.000 1.100 79 F CA 3.300 61.299 58.000 -0.002 0.000 1.226 79 F CB -1.559 37.441 39.000 0.001 0.000 0.983 79 F HN 0.643 nan 8.300 nan 0.000 0.479 80 L N 0.262 121.486 121.223 0.001 0.000 1.978 80 L HA -0.051 4.289 4.340 0.000 0.000 0.218 80 L C 2.514 179.381 176.870 -0.004 0.000 1.075 80 L CA 4.452 59.294 54.840 0.004 0.000 0.767 80 L CB -2.365 39.697 42.059 0.006 0.000 0.890 80 L HN 0.835 nan 8.230 nan 0.000 0.434 81 E N -0.660 119.531 120.200 -0.015 0.000 2.070 81 E HA -0.233 4.117 4.350 0.000 0.000 0.197 81 E C 2.366 178.952 176.600 -0.025 0.000 1.004 81 E CA 3.809 60.192 56.400 -0.028 0.000 0.805 81 E CB -1.453 28.228 29.700 -0.033 0.000 0.744 81 E HN 1.269 nan 8.360 nan 0.000 0.451 82 Q N -0.572 119.217 119.800 -0.018 0.000 1.895 82 Q HA 0.051 4.391 4.340 0.000 0.000 0.217 82 Q C 2.978 178.972 176.000 -0.011 0.000 1.003 82 Q CA 3.897 59.690 55.803 -0.015 0.000 0.871 82 Q CB -1.714 27.017 28.738 -0.011 0.000 0.941 82 Q HN 1.621 nan 8.270 nan 0.000 0.421 83 L N 0.563 121.784 121.223 -0.004 0.000 2.171 83 L HA 0.134 4.475 4.340 0.000 0.000 0.216 83 L C 2.247 179.120 176.870 0.005 0.000 1.084 83 L CA 3.582 58.423 54.840 0.002 0.000 0.771 83 L CB -2.794 39.270 42.059 0.009 0.000 0.890 83 L HN 1.053 nan 8.230 nan 0.000 0.437 84 K N 0.000 120.400 120.400 -0.000 0.000 0.000 84 K HA 0.000 4.320 4.320 0.000 0.000 0.000 84 K CA 0.000 56.286 56.287 -0.001 0.000 0.000 84 K CB 0.000 32.490 32.500 -0.017 0.000 0.000 84 K HN 0.000 nan 8.250 nan 0.000 0.000