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 1wt5_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPLS LPVTPGEPAS IScRSSQNIV HNNGITYLEW YLQKPGQSPQ DATA SEQUENCE LLIYKVSDRF SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYcFQGSHIP DATA SEQUENCE PTFGQGTKVE I 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.269 176.300 -0.052 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 1 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 2 I N 1.484 121.996 120.570 -0.097 0.000 2.668 2 I HA 0.058 4.227 4.170 -0.002 0.000 0.285 2 I C 0.880 176.947 176.117 -0.082 0.000 1.168 2 I CA -0.082 61.138 61.300 -0.133 0.000 1.424 2 I CB 0.005 37.873 38.000 -0.220 0.000 1.377 2 I HN 0.208 nan 8.210 nan 0.000 0.560 3 V N 6.233 126.114 119.914 -0.055 0.000 2.435 3 V HA 0.575 4.694 4.120 -0.002 0.000 0.290 3 V C -0.077 176.008 176.094 -0.016 0.000 1.030 3 V CA -0.828 61.459 62.300 -0.021 0.000 0.881 3 V CB 1.912 33.734 31.823 -0.001 0.000 0.983 3 V HN 0.552 nan 8.190 nan 0.000 0.445 4 M N 3.844 123.443 119.600 -0.002 0.000 2.167 4 M HA 0.472 4.951 4.480 -0.002 0.000 0.333 4 M C -0.285 176.043 176.300 0.046 0.000 1.030 4 M CA -0.103 55.201 55.300 0.007 0.000 0.963 4 M CB 1.269 33.850 32.600 -0.031 0.000 1.589 4 M HN 0.802 nan 8.290 nan 0.000 0.431 5 T N 4.074 118.662 114.554 0.057 0.000 2.772 5 T HA 0.469 4.818 4.350 -0.002 0.000 0.288 5 T C 0.037 174.794 174.700 0.094 0.000 0.994 5 T CA -0.612 61.530 62.100 0.070 0.000 0.951 5 T CB 1.199 70.101 68.868 0.057 0.000 0.933 5 T HN 0.501 nan 8.240 nan 0.000 0.447 6 Q N 1.741 121.605 119.800 0.108 0.000 2.214 6 Q HA 0.732 5.071 4.340 -0.002 0.000 0.251 6 Q C -0.318 175.753 176.000 0.118 0.000 0.936 6 Q CA -0.971 54.920 55.803 0.147 0.000 0.894 6 Q CB 1.690 30.534 28.738 0.177 0.000 1.252 6 Q HN 0.734 nan 8.270 nan 0.000 0.448 7 S N 0.274 116.050 115.700 0.127 0.000 2.543 7 S HA 0.579 5.048 4.470 -0.002 0.000 0.271 7 S C -2.863 171.785 174.600 0.080 0.000 1.148 7 S CA -1.290 56.961 58.200 0.086 0.000 0.914 7 S CB 2.037 65.277 63.200 0.068 0.000 1.096 7 S HN 0.367 nan 8.310 nan 0.000 0.471 8 P HA 0.356 nan 4.420 nan 0.000 0.277 8 P C 0.297 177.628 177.300 0.052 0.000 1.276 8 P CA -0.751 62.374 63.100 0.043 0.000 0.788 8 P CB 0.779 32.494 31.700 0.025 0.000 1.114 9 L N -1.261 119.987 121.223 0.042 0.000 2.513 9 L HA 0.157 4.496 4.340 -0.002 0.000 0.222 9 L C 1.397 178.286 176.870 0.033 0.000 1.096 9 L CA 0.665 55.528 54.840 0.039 0.000 0.857 9 L CB -0.053 42.028 42.059 0.035 0.000 1.026 9 L HN 0.372 nan 8.230 nan 0.000 0.469 10 S N 0.391 116.110 115.700 0.031 0.000 2.538 10 S HA 0.597 5.066 4.470 -0.002 0.000 0.288 10 S C -1.196 173.417 174.600 0.023 0.000 1.108 10 S CA -0.501 57.717 58.200 0.029 0.000 0.971 10 S CB 1.890 65.104 63.200 0.024 0.000 1.041 10 S HN 0.033 nan 8.310 nan 0.000 0.483 11 L N 6.213 127.450 121.223 0.024 0.000 2.470 11 L HA 0.544 4.882 4.340 -0.002 0.000 0.256 11 L C -2.641 174.234 176.870 0.008 0.000 1.357 11 L CA -1.490 53.354 54.840 0.007 0.000 0.902 11 L CB 1.855 43.907 42.059 -0.011 0.000 1.121 11 L HN 0.452 nan 8.230 nan 0.000 0.507 12 P HA 0.126 nan 4.420 nan 0.000 0.268 12 P C -0.442 176.857 177.300 -0.002 0.000 1.541 12 P CA 0.092 63.198 63.100 0.010 0.000 1.093 12 P CB 0.872 32.578 31.700 0.011 0.000 1.551 13 V N 4.177 124.087 119.914 -0.007 0.000 2.498 13 V HA 0.130 4.249 4.120 -0.002 0.000 0.279 13 V C 1.085 177.171 176.094 -0.014 0.000 1.048 13 V CA 0.058 62.345 62.300 -0.021 0.000 0.967 13 V CB 0.960 32.758 31.823 -0.041 0.000 0.988 13 V HN 0.400 nan 8.190 nan 0.000 0.473 14 T N 8.406 122.950 114.554 -0.017 0.000 2.888 14 T HA 0.161 4.510 4.350 -0.002 0.000 0.301 14 T C -2.178 172.512 174.700 -0.017 0.000 1.001 14 T CA -0.515 61.578 62.100 -0.013 0.000 1.147 14 T CB 0.629 69.489 68.868 -0.014 0.000 0.931 14 T HN 0.581 nan 8.240 nan 0.000 0.541 15 P HA 0.040 nan 4.420 nan 0.000 0.264 15 P C 1.065 178.353 177.300 -0.021 0.000 1.179 15 P CA 0.728 63.820 63.100 -0.012 0.000 0.763 15 P CB 0.334 32.032 31.700 -0.003 0.000 0.806 16 G N 1.809 110.591 108.800 -0.030 0.000 2.417 16 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.233 16 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.233 16 G C 0.261 175.133 174.900 -0.047 0.000 1.103 16 G CA 0.485 45.563 45.100 -0.036 0.000 0.647 16 G HN 0.713 nan 8.290 nan 0.000 0.512 17 E N 3.103 123.276 120.200 -0.044 0.000 2.384 17 E HA 0.498 4.847 4.350 -0.002 0.000 0.266 17 E C -1.753 174.804 176.600 -0.071 0.000 1.012 17 E CA -1.405 54.965 56.400 -0.050 0.000 0.901 17 E CB 0.690 30.366 29.700 -0.040 0.000 0.967 17 E HN 0.324 nan 8.360 nan 0.000 0.435 18 P HA 0.231 nan 4.420 nan 0.000 0.272 18 P C -1.368 175.865 177.300 -0.112 0.000 1.254 18 P CA -0.026 63.011 63.100 -0.105 0.000 0.795 18 P CB 0.889 32.534 31.700 -0.092 0.000 1.022 19 A N -0.335 122.398 122.820 -0.145 0.000 2.588 19 A HA 0.771 5.090 4.320 -0.002 0.000 0.290 19 A C -1.146 176.335 177.584 -0.173 0.000 1.136 19 A CA -0.347 51.600 52.037 -0.151 0.000 0.681 19 A CB 1.288 20.181 19.000 -0.178 0.000 1.282 19 A HN 0.409 nan 8.150 nan 0.000 0.421 20 S N -0.705 114.895 115.700 -0.167 0.000 2.560 20 S HA 0.590 5.059 4.470 -0.002 0.000 0.283 20 S C -1.870 172.643 174.600 -0.146 0.000 1.141 20 S CA -0.454 57.644 58.200 -0.172 0.000 0.902 20 S CB 0.528 63.660 63.200 -0.114 0.000 1.104 20 S HN 0.776 nan 8.310 nan 0.000 0.454 21 I N 3.189 123.647 120.570 -0.187 0.000 2.465 21 I HA 0.437 4.606 4.170 -0.002 0.000 0.291 21 I C 0.027 176.194 176.117 0.083 0.000 1.014 21 I CA -0.552 60.709 61.300 -0.065 0.000 1.093 21 I CB 2.322 40.267 38.000 -0.092 0.000 1.267 21 I HN 0.495 nan 8.210 nan 0.000 0.431 22 S N 3.991 119.796 115.700 0.175 0.000 2.617 22 S HA 0.540 5.009 4.470 -0.002 0.000 0.283 22 S C -0.867 173.941 174.600 0.347 0.000 1.189 22 S CA -0.544 57.798 58.200 0.236 0.000 1.036 22 S CB 1.735 65.014 63.200 0.132 0.000 1.014 22 S HN 0.728 nan 8.310 nan 0.000 0.522 23 c N 3.759 122.575 118.600 0.361 0.000 2.752 23 c HA 0.647 5.216 4.570 -0.002 0.000 0.360 23 c C -1.411 172.835 174.090 0.259 0.000 1.081 23 c CA -0.745 55.757 56.329 0.289 0.000 1.272 23 c CB 0.349 43.004 42.510 0.241 0.000 1.754 23 c HN 1.071 nan 8.230 nan 0.000 0.483 24 R N 3.913 124.514 120.500 0.167 0.000 2.476 24 R HA 0.673 5.011 4.340 -0.002 0.000 0.305 24 R C -0.304 176.063 176.300 0.112 0.000 0.965 24 R CA -0.156 56.024 56.100 0.132 0.000 0.867 24 R CB 1.364 31.702 30.300 0.064 0.000 1.176 24 R HN 0.759 nan 8.270 nan 0.000 0.447 25 S N 1.485 117.278 115.700 0.155 0.000 2.580 25 S HA 0.018 4.487 4.470 -0.002 0.000 0.274 25 S C 1.080 175.698 174.600 0.031 0.000 1.329 25 S CA -0.296 57.956 58.200 0.087 0.000 1.036 25 S CB 1.540 64.825 63.200 0.141 0.000 0.919 25 S HN 0.776 nan 8.310 nan 0.000 0.515 26 S N 0.419 116.113 115.700 -0.010 0.000 2.607 26 S HA 0.099 4.567 4.470 -0.002 0.000 0.224 26 S C 0.384 174.963 174.600 -0.036 0.000 0.969 26 S CA -0.065 58.122 58.200 -0.021 0.000 0.927 26 S CB -0.532 62.649 63.200 -0.031 0.000 0.772 26 S HN 0.892 nan 8.310 nan 0.000 0.533 27 Q N 0.617 120.390 119.800 -0.045 0.000 2.578 27 Q HA 0.213 4.552 4.340 -0.002 0.000 0.284 27 Q C -1.599 174.390 176.000 -0.018 0.000 0.960 27 Q CA -0.824 54.948 55.803 -0.052 0.000 0.809 27 Q CB 0.976 29.644 28.738 -0.116 0.000 1.462 27 Q HN 0.274 nan 8.270 nan 0.000 0.392 28 N N 2.578 121.289 118.700 0.018 0.000 2.412 28 N HA -0.003 4.736 4.740 -0.002 0.000 0.254 28 N C 0.106 175.686 175.510 0.118 0.000 1.232 28 N CA 0.742 53.836 53.050 0.074 0.000 0.880 28 N CB 0.364 38.893 38.487 0.069 0.000 1.076 28 N HN 0.591 nan 8.380 nan 0.000 0.458 29 I N 1.094 121.770 120.570 0.177 0.000 3.326 29 I HA 0.240 4.408 4.170 -0.002 0.000 0.336 29 I C -0.030 176.221 176.117 0.224 0.000 1.543 29 I CA -0.753 60.685 61.300 0.230 0.000 1.013 29 I CB 0.541 38.611 38.000 0.117 0.000 1.468 29 I HN 0.063 nan 8.210 nan 0.000 0.515 30 V N 1.806 121.832 119.914 0.186 0.000 2.498 30 V HA 0.328 4.447 4.120 -0.002 0.000 0.279 30 V C 0.173 176.352 176.094 0.142 0.000 1.048 30 V CA 0.120 62.497 62.300 0.129 0.000 0.967 30 V CB 1.012 32.886 31.823 0.085 0.000 0.988 30 V HN 0.542 nan 8.190 nan 0.000 0.473 31 H N 5.594 124.696 119.070 0.055 0.000 2.703 31 H HA 0.245 4.800 4.556 -0.002 0.000 0.377 31 H C 1.451 176.787 175.328 0.014 0.000 1.392 31 H CA 0.786 56.860 56.048 0.043 0.000 1.458 31 H CB 0.731 30.609 29.762 0.193 0.000 1.529 31 H HN 0.761 nan 8.280 nan 0.000 0.619 32 N N 0.775 119.063 118.700 -0.688 0.000 2.137 32 N HA -0.198 4.541 4.740 -0.002 0.000 0.190 32 N C 0.333 175.800 175.510 -0.073 0.000 1.017 32 N CA 1.291 54.129 53.050 -0.355 0.000 0.859 32 N CB -0.699 37.533 38.487 -0.426 0.000 1.002 32 N HN 0.670 nan 8.380 nan 0.000 0.428 33 N N -0.132 118.635 118.700 0.112 0.000 2.292 33 N HA 0.071 4.810 4.740 -0.002 0.000 0.278 33 N C 1.330 176.896 175.510 0.093 0.000 1.289 33 N CA 0.526 53.661 53.050 0.141 0.000 0.934 33 N CB -0.646 37.978 38.487 0.228 0.000 1.069 33 N HN 0.010 nan 8.380 nan 0.000 0.513 34 G N -1.557 107.281 108.800 0.064 0.000 2.939 34 G HA2 0.160 4.119 3.960 -0.002 0.000 0.210 34 G HA3 0.160 4.119 3.960 -0.002 0.000 0.210 34 G C 0.277 175.168 174.900 -0.014 0.000 1.160 34 G CA -0.100 45.016 45.100 0.026 0.000 0.770 34 G HN 0.444 nan 8.290 nan 0.000 0.543 35 I N 1.954 122.488 120.570 -0.060 0.000 2.496 35 I HA 0.178 4.346 4.170 -0.002 0.000 0.285 35 I C -0.034 175.880 176.117 -0.339 0.000 1.080 35 I CA -0.034 61.090 61.300 -0.293 0.000 1.404 35 I CB 0.630 38.238 38.000 -0.653 0.000 1.403 35 I HN -0.235 nan 8.210 nan 0.000 0.539 36 T N 7.236 121.616 114.554 -0.290 0.000 2.910 36 T HA 0.265 4.614 4.350 -0.002 0.000 0.323 36 T C 0.107 174.649 174.700 -0.264 0.000 1.091 36 T CA -0.157 61.848 62.100 -0.159 0.000 0.960 36 T CB -0.504 68.349 68.868 -0.024 0.000 1.024 36 T HN 0.203 nan 8.240 nan 0.000 0.509 37 Y N 3.199 123.484 120.300 -0.025 0.000 2.734 37 Y HA 0.305 4.854 4.550 -0.002 0.000 0.353 37 Y C 0.322 176.143 175.900 -0.132 0.000 1.244 37 Y CA -0.772 57.303 58.100 -0.040 0.000 1.950 37 Y CB -0.365 38.073 38.460 -0.037 0.000 2.028 37 Y HN 0.455 nan 8.280 nan 0.000 0.421 38 L N 2.117 123.263 121.223 -0.129 0.000 2.272 38 L HA 0.473 4.812 4.340 -0.002 0.000 0.289 38 L C -0.649 176.129 176.870 -0.153 0.000 1.032 38 L CA -0.230 54.420 54.840 -0.316 0.000 0.810 38 L CB 0.865 42.473 42.059 -0.752 0.000 1.205 38 L HN 0.308 nan 8.230 nan 0.000 0.422 39 E N 3.317 123.474 120.200 -0.071 0.000 2.336 39 E HA 0.434 4.783 4.350 -0.002 0.000 0.267 39 E C -1.845 174.665 176.600 -0.151 0.000 0.906 39 E CA -0.516 55.882 56.400 -0.002 0.000 0.781 39 E CB 1.564 31.339 29.700 0.126 0.000 1.261 39 E HN 0.474 nan 8.360 nan 0.000 0.436 40 W N 1.025 122.270 121.300 -0.092 0.000 2.587 40 W HA 0.450 5.109 4.660 -0.002 0.000 0.324 40 W C -1.006 175.383 176.519 -0.217 0.000 1.040 40 W CA -0.333 57.028 57.345 0.025 0.000 1.222 40 W CB 1.000 30.526 29.460 0.110 0.000 1.381 40 W HN 0.421 nan 8.180 nan 0.000 0.483 41 Y N 3.136 123.698 120.300 0.437 0.000 2.462 41 Y HA 0.598 5.147 4.550 -0.002 0.000 0.346 41 Y C -0.586 175.454 175.900 0.233 0.000 0.976 41 Y CA -1.304 56.955 58.100 0.264 0.000 1.044 41 Y CB 1.829 40.414 38.460 0.209 0.000 1.230 41 Y HN 0.166 nan 8.280 nan 0.000 0.455 42 L N 3.435 124.756 121.223 0.162 0.000 2.356 42 L HA 0.531 4.870 4.340 -0.002 0.000 0.277 42 L C -0.960 175.888 176.870 -0.037 0.000 0.996 42 L CA -0.623 54.124 54.840 -0.155 0.000 0.822 42 L CB 1.879 43.672 42.059 -0.442 0.000 1.256 42 L HN 0.731 nan 8.230 nan 0.000 0.413 43 Q N 4.502 124.294 119.800 -0.014 0.000 2.425 43 Q HA 0.390 4.729 4.340 -0.002 0.000 0.254 43 Q C -0.988 175.001 176.000 -0.018 0.000 1.032 43 Q CA -0.538 55.276 55.803 0.018 0.000 0.798 43 Q CB 0.832 29.620 28.738 0.084 0.000 1.210 43 Q HN 0.641 nan 8.270 nan 0.000 0.491 44 K N 3.912 124.295 120.400 -0.028 0.000 2.258 44 K HA 0.233 4.552 4.320 -0.002 0.000 0.264 44 K C -2.349 174.255 176.600 0.006 0.000 1.007 44 K CA -1.693 54.587 56.287 -0.011 0.000 0.941 44 K CB 0.302 32.802 32.500 -0.000 0.000 0.966 44 K HN 0.467 nan 8.250 nan 0.000 0.480 45 P HA -0.175 nan 4.420 nan 0.000 0.255 45 P C 0.417 177.724 177.300 0.010 0.000 1.141 45 P CA 1.345 64.456 63.100 0.018 0.000 0.767 45 P CB 0.007 31.721 31.700 0.022 0.000 0.726 46 G N 2.143 110.947 108.800 0.006 0.000 2.180 46 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.263 46 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.263 46 G C 0.077 174.974 174.900 -0.006 0.000 0.989 46 G CA 0.029 45.128 45.100 -0.001 0.000 0.692 46 G HN 0.579 nan 8.290 nan 0.000 0.526 47 Q N -0.189 119.608 119.800 -0.006 0.000 2.241 47 Q HA 0.622 4.961 4.340 -0.002 0.000 0.262 47 Q C 0.153 176.140 176.000 -0.021 0.000 1.014 47 Q CA -0.586 55.212 55.803 -0.010 0.000 0.885 47 Q CB 1.475 30.212 28.738 -0.002 0.000 1.311 47 Q HN 0.237 nan 8.270 nan 0.000 0.461 48 S N 2.108 117.793 115.700 -0.025 0.000 2.579 48 S HA 0.189 4.658 4.470 -0.002 0.000 0.275 48 S C -2.215 172.364 174.600 -0.035 0.000 1.345 48 S CA -0.881 57.293 58.200 -0.044 0.000 1.031 48 S CB -0.047 63.128 63.200 -0.041 0.000 0.892 48 S HN 0.352 nan 8.310 nan 0.000 0.529 49 P HA 0.167 nan 4.420 nan 0.000 0.272 49 P C -0.711 176.617 177.300 0.047 0.000 1.223 49 P CA -0.349 62.738 63.100 -0.021 0.000 0.784 49 P CB 0.314 31.939 31.700 -0.125 0.000 0.923 50 Q N 0.984 120.860 119.800 0.127 0.000 2.451 50 Q HA 0.614 4.953 4.340 -0.002 0.000 0.281 50 Q C -1.331 174.785 176.000 0.192 0.000 1.099 50 Q CA -1.308 54.584 55.803 0.148 0.000 0.806 50 Q CB 1.229 30.020 28.738 0.088 0.000 1.419 50 Q HN 0.167 nan 8.270 nan 0.000 0.427 51 L N 2.087 123.350 121.223 0.066 0.000 2.319 51 L HA 0.127 4.466 4.340 -0.002 0.000 0.280 51 L C -0.461 176.370 176.870 -0.064 0.000 1.099 51 L CA -0.048 54.633 54.840 -0.263 0.000 0.828 51 L CB 0.712 42.374 42.059 -0.662 0.000 1.150 51 L HN 0.863 nan 8.230 nan 0.000 0.442 52 L N 5.643 126.794 121.223 -0.120 0.000 2.356 52 L HA 0.413 4.752 4.340 -0.002 0.000 0.193 52 L C 0.290 177.223 176.870 0.106 0.000 1.087 52 L CA 0.909 55.734 54.840 -0.024 0.000 0.817 52 L CB -0.033 41.975 42.059 -0.086 0.000 1.035 52 L HN 0.476 nan 8.230 nan 0.000 0.482 53 I N -1.403 119.236 120.570 0.115 0.000 2.769 53 I HA 0.299 4.468 4.170 -0.002 0.000 0.298 53 I C -1.273 174.968 176.117 0.206 0.000 1.128 53 I CA -0.977 60.440 61.300 0.195 0.000 1.031 53 I CB 2.293 40.415 38.000 0.202 0.000 1.235 53 I HN 0.054 nan 8.210 nan 0.000 0.423 54 Y N 2.289 122.615 120.300 0.044 0.000 2.609 54 Y HA 0.544 5.093 4.550 -0.002 0.000 0.342 54 Y C 0.384 176.305 175.900 0.035 0.000 1.058 54 Y CA -1.435 56.677 58.100 0.020 0.000 1.055 54 Y CB 1.142 39.603 38.460 0.002 0.000 1.292 54 Y HN 0.542 nan 8.280 nan 0.000 0.476 55 K N 1.493 121.924 120.400 0.051 0.000 3.069 55 K HA -0.232 4.087 4.320 -0.002 0.000 0.267 55 K C 0.342 176.890 176.600 -0.086 0.000 1.082 55 K CA 1.019 57.254 56.287 -0.087 0.000 0.782 55 K CB -1.458 30.948 32.500 -0.157 0.000 1.230 55 K HN 1.300 nan 8.250 nan 0.000 0.488 56 V N -3.275 116.614 119.914 -0.041 0.000 0.421 56 V HA -0.467 3.652 4.120 -0.002 0.000 0.092 56 V C 1.162 177.314 176.094 0.097 0.000 2.633 56 V CA 3.137 65.461 62.300 0.040 0.000 3.758 56 V CB -1.645 30.242 31.823 0.106 0.000 1.024 56 V HN 0.814 nan 8.190 nan 0.000 1.077 57 S N -2.387 113.309 115.700 -0.007 0.000 2.787 57 S HA 0.274 4.743 4.470 -0.002 0.000 0.255 57 S C -0.113 174.422 174.600 -0.108 0.000 1.051 57 S CA 0.096 58.286 58.200 -0.016 0.000 1.124 57 S CB 0.659 63.861 63.200 0.005 0.000 1.104 57 S HN 0.572 nan 8.310 nan 0.000 0.623 58 D N 3.077 123.294 120.400 -0.305 0.000 2.325 58 D HA 0.304 4.943 4.640 -0.002 0.000 0.251 58 D C -0.043 176.084 176.300 -0.288 0.000 1.196 58 D CA -0.006 53.716 54.000 -0.462 0.000 0.866 58 D CB 0.709 40.871 40.800 -1.063 0.000 1.101 58 D HN 0.225 nan 8.370 nan 0.000 0.476 59 R N 1.831 122.321 120.500 -0.016 0.000 2.491 59 R HA 0.197 4.535 4.340 -0.002 0.000 0.283 59 R C 0.390 176.905 176.300 0.358 0.000 1.072 59 R CA -0.412 55.780 56.100 0.153 0.000 1.048 59 R CB 0.783 31.157 30.300 0.123 0.000 0.983 59 R HN 0.428 nan 8.270 nan 0.000 0.450 60 F N 1.656 121.744 119.950 0.230 0.000 2.444 60 F HA -0.106 4.419 4.527 -0.002 0.000 0.331 60 F C 1.734 177.599 175.800 0.109 0.000 1.167 60 F CA 0.414 58.542 58.000 0.213 0.000 1.262 60 F CB 0.770 39.819 39.000 0.081 0.000 1.196 60 F HN 0.828 nan 8.300 nan 0.000 0.583 61 S N 2.885 118.162 115.700 -0.706 0.000 2.100 61 S HA -0.330 4.139 4.470 -0.002 0.000 0.516 61 S C 1.576 176.000 174.600 -0.293 0.000 0.932 61 S CA 1.198 59.049 58.200 -0.582 0.000 3.200 61 S CB -1.733 60.914 63.200 -0.922 0.000 2.242 61 S HN 1.087 nan 8.310 nan 0.000 0.513 62 G N 1.454 110.073 108.800 -0.302 0.000 3.374 62 G HA2 0.451 4.410 3.960 -0.002 0.000 0.252 62 G HA3 0.451 4.410 3.960 -0.002 0.000 0.252 62 G C -0.098 174.769 174.900 -0.056 0.000 1.326 62 G CA -0.147 44.874 45.100 -0.131 0.000 1.133 62 G HN 0.531 nan 8.290 nan 0.000 0.528 63 V N 2.465 122.360 119.914 -0.030 0.000 2.498 63 V HA 0.245 4.364 4.120 -0.002 0.000 0.279 63 V C -1.308 174.840 176.094 0.090 0.000 1.048 63 V CA -1.684 60.625 62.300 0.015 0.000 0.967 63 V CB 1.599 33.432 31.823 0.017 0.000 0.988 63 V HN 0.242 nan 8.190 nan 0.000 0.473 64 P HA 0.128 nan 4.420 nan 0.000 0.269 64 P C 0.055 177.499 177.300 0.239 0.000 1.215 64 P CA -0.249 62.974 63.100 0.206 0.000 0.780 64 P CB 0.891 32.738 31.700 0.245 0.000 0.898 65 D N 1.527 122.006 120.400 0.131 0.000 2.351 65 D HA -0.111 4.528 4.640 -0.002 0.000 0.216 65 D C 1.705 178.040 176.300 0.059 0.000 0.968 65 D CA 0.898 54.952 54.000 0.090 0.000 0.899 65 D CB -0.012 40.815 40.800 0.044 0.000 0.907 65 D HN 0.458 nan 8.370 nan 0.000 0.514 66 R N -0.214 120.307 120.500 0.036 0.000 2.152 66 R HA -0.038 4.301 4.340 -0.002 0.000 0.232 66 R C 0.511 176.644 176.300 -0.279 0.000 1.117 66 R CA 0.488 56.493 56.100 -0.159 0.000 0.981 66 R CB -0.075 30.049 30.300 -0.293 0.000 0.870 66 R HN 0.110 nan 8.270 nan 0.000 0.451 67 F N 0.310 120.251 119.950 -0.014 0.000 2.377 67 F HA 0.288 4.814 4.527 -0.002 0.000 0.328 67 F C 0.552 176.326 175.800 -0.044 0.000 1.094 67 F CA -0.490 57.489 58.000 -0.036 0.000 1.093 67 F CB 1.626 40.632 39.000 0.009 0.000 1.214 67 F HN -0.129 nan 8.300 nan 0.000 0.518 68 S N 0.261 116.016 115.700 0.092 0.000 2.558 68 S HA 0.758 5.227 4.470 -0.002 0.000 0.277 68 S C -0.979 173.601 174.600 -0.033 0.000 1.143 68 S CA -0.860 57.357 58.200 0.029 0.000 0.865 68 S CB 1.188 64.386 63.200 -0.003 0.000 1.102 68 S HN 1.039 nan 8.310 nan 0.000 0.454 69 G N 0.564 109.367 108.800 0.005 0.000 2.482 69 G HA2 0.794 4.753 3.960 -0.002 0.000 0.317 69 G HA3 0.794 4.753 3.960 -0.002 0.000 0.317 69 G C -0.580 174.379 174.900 0.098 0.000 1.241 69 G CA -0.372 44.749 45.100 0.035 0.000 0.967 69 G HN 1.699 nan 8.290 nan 0.000 0.482 70 S N -0.556 115.238 115.700 0.158 0.000 2.638 70 S HA 0.969 5.438 4.470 -0.002 0.000 0.274 70 S C -0.097 174.658 174.600 0.257 0.000 1.157 70 S CA 0.007 58.302 58.200 0.157 0.000 0.826 70 S CB 1.816 65.060 63.200 0.072 0.000 1.139 70 S HN 2.591 nan 8.310 nan 0.000 0.474 71 G N -0.039 108.861 108.800 0.165 0.000 2.355 71 G HA2 0.477 4.436 3.960 -0.002 0.000 0.619 71 G HA3 0.477 4.436 3.960 -0.002 0.000 0.619 71 G C -0.707 174.160 174.900 -0.056 0.000 1.337 71 G CA 0.047 45.155 45.100 0.013 0.000 0.993 71 G HN 2.392 nan 8.290 nan 0.000 0.599 72 S N -1.329 114.085 115.700 -0.478 0.000 2.565 72 S HA 0.842 5.311 4.470 -0.002 0.000 0.274 72 S C 1.154 175.491 174.600 -0.439 0.000 1.144 72 S CA 0.711 58.749 58.200 -0.270 0.000 0.849 72 S CB 1.253 64.412 63.200 -0.069 0.000 1.103 72 S HN 3.018 nan 8.310 nan 0.000 0.455 73 G N 2.214 110.924 108.800 -0.151 0.000 4.230 73 G HA2 -0.412 3.547 3.960 -0.002 0.000 0.340 73 G HA3 -0.412 3.547 3.960 -0.002 0.000 0.340 73 G C 1.011 175.826 174.900 -0.141 0.000 1.315 73 G CA 1.664 46.711 45.100 -0.089 0.000 1.033 73 G HN 1.600 nan 8.290 nan 0.000 0.741 74 T N 0.726 115.132 114.554 -0.246 0.000 2.988 74 T HA 0.306 4.655 4.350 -0.002 0.000 0.240 74 T C 0.524 175.052 174.700 -0.287 0.000 1.014 74 T CA 1.166 63.166 62.100 -0.168 0.000 1.155 74 T CB -0.011 68.797 68.868 -0.099 0.000 0.872 74 T HN 0.495 nan 8.240 nan 0.000 0.440 75 D N 0.593 120.744 120.400 -0.415 0.000 2.210 75 D HA 0.593 5.232 4.640 -0.002 0.000 0.249 75 D C -1.107 174.811 176.300 -0.636 0.000 1.062 75 D CA -0.067 53.732 54.000 -0.334 0.000 0.891 75 D CB 0.774 41.480 40.800 -0.157 0.000 1.186 75 D HN 0.112 nan 8.370 nan 0.000 0.432 76 F N -0.018 120.009 119.950 0.129 0.000 2.619 76 F HA 0.539 5.065 4.527 -0.002 0.000 0.308 76 F C -0.031 175.958 175.800 0.315 0.000 1.097 76 F CA -0.830 57.296 58.000 0.210 0.000 0.953 76 F CB 2.248 41.386 39.000 0.231 0.000 1.287 76 F HN 0.181 nan 8.300 nan 0.000 0.446 77 T N 0.838 115.675 114.554 0.472 0.000 2.916 77 T HA 0.645 4.994 4.350 -0.002 0.000 0.305 77 T C -1.854 172.801 174.700 -0.075 0.000 1.119 77 T CA -0.802 61.449 62.100 0.252 0.000 1.008 77 T CB 1.923 70.844 68.868 0.087 0.000 1.129 77 T HN 0.647 nan 8.240 nan 0.000 0.480 78 L N 1.621 122.496 121.223 -0.579 0.000 2.334 78 L HA 0.734 5.073 4.340 -0.002 0.000 0.275 78 L C -0.803 175.789 176.870 -0.464 0.000 1.036 78 L CA -0.546 53.751 54.840 -0.904 0.000 0.807 78 L CB 1.437 42.429 42.059 -1.778 0.000 1.231 78 L HN 0.900 nan 8.230 nan 0.000 0.438 79 K N 5.580 125.783 120.400 -0.329 0.000 2.513 79 K HA 0.549 4.868 4.320 -0.002 0.000 0.251 79 K C -1.356 175.073 176.600 -0.285 0.000 0.939 79 K CA -0.510 55.622 56.287 -0.258 0.000 0.793 79 K CB 2.632 35.029 32.500 -0.172 0.000 1.241 79 K HN 0.490 nan 8.250 nan 0.000 0.431 80 I N 2.337 122.698 120.570 -0.349 0.000 2.355 80 I HA 0.109 4.278 4.170 -0.002 0.000 0.288 80 I C 1.067 176.993 176.117 -0.319 0.000 0.999 80 I CA -0.316 60.692 61.300 -0.488 0.000 1.163 80 I CB 1.847 39.481 38.000 -0.609 0.000 1.316 80 I HN 0.659 nan 8.210 nan 0.000 0.454 81 S N 5.181 120.717 115.700 -0.273 0.000 2.359 81 S HA -0.069 4.399 4.470 -0.002 0.000 0.222 81 S C 0.784 175.292 174.600 -0.154 0.000 1.038 81 S CA 1.309 59.404 58.200 -0.175 0.000 1.051 81 S CB -0.099 63.019 63.200 -0.136 0.000 0.944 81 S HN 0.546 nan 8.310 nan 0.000 0.433 82 R N 1.118 121.516 120.500 -0.169 0.000 2.521 82 R HA 0.387 4.726 4.340 -0.002 0.000 0.295 82 R C -1.444 174.775 176.300 -0.134 0.000 1.183 82 R CA -0.283 55.743 56.100 -0.123 0.000 0.957 82 R CB 0.802 31.052 30.300 -0.084 0.000 1.171 82 R HN 0.059 nan 8.270 nan 0.000 0.494 83 V N 3.352 123.191 119.914 -0.126 0.000 2.493 83 V HA -0.008 4.111 4.120 -0.002 0.000 0.292 83 V C 0.940 177.010 176.094 -0.040 0.000 1.016 83 V CA 0.589 62.830 62.300 -0.097 0.000 1.097 83 V CB 0.127 31.904 31.823 -0.077 0.000 0.947 83 V HN 0.526 nan 8.190 nan 0.000 0.479 84 E N 2.900 123.095 120.200 -0.009 0.000 2.232 84 E HA 0.592 4.941 4.350 -0.002 0.000 0.264 84 E C 1.137 177.765 176.600 0.047 0.000 0.973 84 E CA -0.293 56.118 56.400 0.019 0.000 0.849 84 E CB 1.686 31.404 29.700 0.029 0.000 1.198 84 E HN 0.602 nan 8.360 nan 0.000 0.407 85 A N 1.606 124.451 122.820 0.042 0.000 1.917 85 A HA -0.261 4.058 4.320 -0.002 0.000 0.219 85 A C 1.676 179.301 177.584 0.068 0.000 1.182 85 A CA 2.220 54.286 52.037 0.048 0.000 0.633 85 A CB -0.720 18.302 19.000 0.037 0.000 0.819 85 A HN 0.655 nan 8.150 nan 0.000 0.448 86 E N 0.547 120.793 120.200 0.077 0.000 2.516 86 E HA -0.042 4.307 4.350 -0.002 0.000 0.199 86 E C 0.336 177.018 176.600 0.137 0.000 1.069 86 E CA 0.948 57.403 56.400 0.091 0.000 0.876 86 E CB -0.458 29.291 29.700 0.082 0.000 0.843 86 E HN 0.544 nan 8.360 nan 0.000 0.530 87 D N 0.751 121.255 120.400 0.173 0.000 2.340 87 D HA -0.004 4.635 4.640 -0.002 0.000 0.220 87 D C 0.421 176.899 176.300 0.297 0.000 1.039 87 D CA 0.300 54.475 54.000 0.292 0.000 0.866 87 D CB 0.272 41.246 40.800 0.290 0.000 0.913 87 D HN 0.261 nan 8.370 nan 0.000 0.523 88 V N -1.101 118.923 119.914 0.184 0.000 2.763 88 V HA 0.610 4.729 4.120 -0.002 0.000 0.306 88 V C 0.730 176.899 176.094 0.126 0.000 1.059 88 V CA 0.164 62.562 62.300 0.163 0.000 1.138 88 V CB 0.700 32.583 31.823 0.101 0.000 0.940 88 V HN 0.254 nan 8.190 nan 0.000 0.489 89 G N 2.429 111.308 108.800 0.132 0.000 2.359 89 G HA2 0.448 4.407 3.960 -0.002 0.000 0.293 89 G HA3 0.448 4.407 3.960 -0.002 0.000 0.293 89 G C -0.894 174.043 174.900 0.061 0.000 1.300 89 G CA -0.317 44.808 45.100 0.043 0.000 0.888 89 G HN 2.035 nan 8.290 nan 0.000 0.541 90 V N -1.620 118.293 119.914 -0.000 0.000 2.364 90 V HA 0.726 4.845 4.120 -0.002 0.000 0.272 90 V C -0.640 175.402 176.094 -0.087 0.000 1.036 90 V CA -1.122 61.163 62.300 -0.025 0.000 0.880 90 V CB 0.361 32.164 31.823 -0.033 0.000 0.991 90 V HN 0.640 nan 8.190 nan 0.000 0.460 91 Y N 4.462 124.750 120.300 -0.021 0.000 2.313 91 Y HA 0.658 5.208 4.550 -0.001 0.000 0.332 91 Y C -0.284 175.664 175.900 0.081 0.000 1.071 91 Y CA -0.286 57.915 58.100 0.169 0.000 1.169 91 Y CB 1.444 40.056 38.460 0.253 0.000 1.192 91 Y HN 0.664 nan 8.280 nan 0.000 0.487 92 Y N 1.679 122.287 120.300 0.514 0.000 2.391 92 Y HA 0.464 5.013 4.550 -0.002 0.000 0.341 92 Y C -0.177 175.903 175.900 0.300 0.000 0.965 92 Y CA -1.398 56.950 58.100 0.413 0.000 1.067 92 Y CB 1.295 39.994 38.460 0.398 0.000 1.199 92 Y HN 0.693 nan 8.280 nan 0.000 0.450 93 c N 2.148 120.751 118.600 0.006 0.000 2.401 93 c HA 0.797 5.366 4.570 -0.002 0.000 0.365 93 c C -0.565 173.454 174.090 -0.119 0.000 1.250 93 c CA -1.162 54.748 56.329 -0.698 0.000 2.131 93 c CB -0.454 41.211 42.510 -1.409 0.000 2.445 93 c HN 0.776 nan 8.230 nan 0.000 0.550 94 F N 3.180 122.941 119.950 -0.315 0.000 2.565 94 F HA 0.662 5.188 4.527 -0.001 0.000 0.313 94 F C -0.743 174.870 175.800 -0.312 0.000 1.091 94 F CA -0.495 57.310 58.000 -0.324 0.000 0.915 94 F CB 1.887 40.711 39.000 -0.294 0.000 1.208 94 F HN 0.792 nan 8.300 nan 0.000 0.453 95 Q N 3.506 122.513 119.800 -1.321 0.000 2.321 95 Q HA 0.622 4.961 4.340 -0.002 0.000 0.270 95 Q C -0.674 174.555 176.000 -1.284 0.000 1.032 95 Q CA -0.663 54.566 55.803 -0.957 0.000 0.784 95 Q CB 1.591 30.037 28.738 -0.486 0.000 1.264 95 Q HN 0.841 nan 8.270 nan 0.000 0.448 96 G N 1.370 109.731 108.800 -0.732 0.000 3.519 96 G HA2 0.093 4.052 3.960 -0.002 0.000 0.269 96 G HA3 0.093 4.052 3.960 -0.002 0.000 0.269 96 G C 0.446 175.261 174.900 -0.143 0.000 1.028 96 G CA 0.020 44.890 45.100 -0.385 0.000 0.809 96 G HN 0.578 nan 8.290 nan 0.000 0.521 97 S N 0.290 116.007 115.700 0.028 0.000 2.383 97 S HA 0.014 4.483 4.470 -0.002 0.000 0.227 97 S C 0.548 175.217 174.600 0.115 0.000 1.026 97 S CA 0.649 58.968 58.200 0.199 0.000 0.981 97 S CB -0.080 63.320 63.200 0.333 0.000 0.818 97 S HN 0.549 nan 8.310 nan 0.000 0.472 98 H N -0.112 118.957 119.070 -0.002 0.000 2.457 98 H HA 0.523 5.078 4.556 -0.002 0.000 0.335 98 H C -0.273 175.027 175.328 -0.046 0.000 1.115 98 H CA -1.120 54.928 56.048 -0.000 0.000 1.219 98 H CB 0.693 30.444 29.762 -0.019 0.000 1.471 98 H HN 0.165 nan 8.280 nan 0.000 0.491 99 I N 1.432 122.050 120.570 0.080 0.000 2.365 99 I HA 0.433 4.602 4.170 -0.002 0.000 0.291 99 I C -2.243 173.901 176.117 0.046 0.000 1.004 99 I CA -1.975 59.345 61.300 0.033 0.000 1.311 99 I CB 0.648 38.657 38.000 0.015 0.000 1.401 99 I HN 0.366 nan 8.210 nan 0.000 0.491 100 P HA 0.429 nan 4.420 nan 0.000 0.280 100 P C -2.751 174.536 177.300 -0.022 0.000 1.244 100 P CA -1.493 61.613 63.100 0.011 0.000 0.784 100 P CB 0.505 32.217 31.700 0.019 0.000 0.913 101 P HA 0.100 nan 4.420 nan 0.000 0.266 101 P C -0.185 177.017 177.300 -0.163 0.000 1.195 101 P CA 0.440 63.437 63.100 -0.172 0.000 0.768 101 P CB 0.253 31.975 31.700 0.036 0.000 0.838 102 T N -0.444 113.887 114.554 -0.371 0.000 2.906 102 T HA 0.708 5.057 4.350 -0.002 0.000 0.295 102 T C -0.737 173.824 174.700 -0.232 0.000 1.061 102 T CA -0.633 61.370 62.100 -0.162 0.000 1.000 102 T CB 0.805 69.620 68.868 -0.090 0.000 1.103 102 T HN 0.008 nan 8.240 nan 0.000 0.486 103 F N 0.264 120.259 119.950 0.075 0.000 2.523 103 F HA 0.717 5.243 4.527 -0.002 0.000 0.329 103 F C 1.292 177.166 175.800 0.124 0.000 1.061 103 F CA -0.492 57.596 58.000 0.146 0.000 0.967 103 F CB 1.481 40.551 39.000 0.116 0.000 1.218 103 F HN 0.992 nan 8.300 nan 0.000 0.480 104 G N 0.356 109.383 108.800 0.378 0.000 2.553 104 G HA2 0.249 4.208 3.960 -0.002 0.000 0.278 104 G HA3 0.249 4.208 3.960 -0.002 0.000 0.278 104 G C 0.208 175.299 174.900 0.318 0.000 1.349 104 G CA -0.324 44.926 45.100 0.251 0.000 1.037 104 G HN 0.674 nan 8.290 nan 0.000 0.508 105 Q N -0.703 119.214 119.800 0.195 0.000 2.172 105 Q HA 0.315 4.654 4.340 -0.002 0.000 0.200 105 Q C 1.196 177.259 176.000 0.105 0.000 0.964 105 Q CA 1.198 57.099 55.803 0.164 0.000 0.855 105 Q CB 0.020 28.816 28.738 0.096 0.000 0.918 105 Q HN 1.168 nan 8.270 nan 0.000 0.444 106 G N -0.421 108.335 108.800 -0.074 0.000 3.069 106 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.686 106 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.686 106 G C -0.747 174.023 174.900 -0.216 0.000 1.161 106 G CA -0.634 44.105 45.100 -0.601 0.000 0.804 106 G HN -0.029 nan 8.290 nan 0.000 0.608 107 T N 2.502 116.994 114.554 -0.103 0.000 2.770 107 T HA 0.506 4.854 4.350 -0.002 0.000 0.283 107 T C 0.380 175.128 174.700 0.079 0.000 0.988 107 T CA -0.513 61.612 62.100 0.041 0.000 0.957 107 T CB 1.546 70.488 68.868 0.124 0.000 0.930 107 T HN 0.667 nan 8.240 nan 0.000 0.443 108 K N 3.687 124.120 120.400 0.054 0.000 2.263 108 K HA 0.453 4.772 4.320 -0.002 0.000 0.282 108 K C -0.535 176.127 176.600 0.102 0.000 1.089 108 K CA -0.473 55.862 56.287 0.080 0.000 0.907 108 K CB 0.630 33.158 32.500 0.046 0.000 1.148 108 K HN 0.408 nan 8.250 nan 0.000 0.470 109 V N 4.727 124.741 119.914 0.167 0.000 2.439 109 V HA 0.330 4.449 4.120 -0.002 0.000 0.282 109 V C -0.997 175.163 176.094 0.110 0.000 1.039 109 V CA -0.168 62.208 62.300 0.126 0.000 0.913 109 V CB 1.257 33.166 31.823 0.144 0.000 0.983 109 V HN 0.890 nan 8.190 nan 0.000 0.460 110 E N 6.180 126.420 120.200 0.066 0.000 2.317 110 E HA 0.477 4.826 4.350 -0.002 0.000 0.270 110 E C -0.750 175.873 176.600 0.038 0.000 0.885 110 E CA -0.970 55.463 56.400 0.054 0.000 0.760 110 E CB 2.221 31.946 29.700 0.043 0.000 1.227 110 E HN 0.499 nan 8.360 nan 0.000 0.434 111 I N 0.000 120.591 120.570 0.036 0.000 2.984 111 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 111 I CA 0.000 61.314 61.300 0.024 0.000 1.566 111 I CB 0.000 38.015 38.000 0.024 0.000 1.214 111 I HN 0.000 nan 8.210 nan 0.000 0.494