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 2inw_1_B DATA FIRST_RESID 4 DATA SEQUENCE TLPGTTPPDD NHDRPWWGLP CTVTPCFGAR LVQEGNRLHY LADRAGIRGR DATA SEQUENCE FSDVDAYHLD QAFPLLXKQL ELXLTGGELN PRHQHTVTLY AKGLTCEADT DATA SEQUENCE LGSCGYVYLA VYPTPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.707 174.700 0.012 0.000 1.109 4 T CA 0.000 62.107 62.100 0.011 0.000 1.349 4 T CB 0.000 68.877 68.868 0.015 0.000 0.612 5 L N 4.452 125.681 121.223 0.011 0.000 2.562 5 L HA 0.175 4.526 4.340 0.018 0.000 0.271 5 L C -0.836 176.042 176.870 0.013 0.000 1.167 5 L CA -1.187 53.660 54.840 0.010 0.000 0.917 5 L CB 0.306 42.370 42.059 0.009 0.000 1.187 5 L HN 0.514 nan 8.230 nan 0.000 0.482 6 P HA -0.084 nan 4.420 nan 0.000 0.230 6 P C 1.247 178.553 177.300 0.011 0.000 1.158 6 P CA 0.878 63.986 63.100 0.012 0.000 0.769 6 P CB 0.376 32.082 31.700 0.009 0.000 0.807 7 G N 0.179 108.985 108.800 0.010 0.000 2.395 7 G HA2 -0.133 3.838 3.960 0.018 0.000 0.214 7 G HA3 -0.133 3.838 3.960 0.018 0.000 0.214 7 G C 1.474 176.381 174.900 0.011 0.000 1.177 7 G CA 0.950 46.055 45.100 0.009 0.000 0.794 7 G HN 0.183 nan 8.290 nan 0.000 0.532 8 T N 0.346 114.908 114.554 0.013 0.000 2.942 8 T HA 0.087 4.448 4.350 0.018 0.000 0.265 8 T C 0.778 175.491 174.700 0.021 0.000 1.062 8 T CA 1.136 63.245 62.100 0.015 0.000 1.139 8 T CB 0.051 68.927 68.868 0.014 0.000 0.883 8 T HN 0.172 nan 8.240 nan 0.000 0.468 9 T N 4.115 118.682 114.554 0.023 0.000 3.060 9 T HA 0.315 4.675 4.350 0.018 0.000 0.367 9 T C -2.767 171.951 174.700 0.030 0.000 1.229 9 T CA -1.317 60.802 62.100 0.032 0.000 1.104 9 T CB 1.544 70.433 68.868 0.035 0.000 1.083 9 T HN 0.080 nan 8.240 nan 0.000 0.524 10 P HA 0.183 nan 4.420 nan 0.000 0.265 10 P C -2.701 174.612 177.300 0.021 0.000 1.193 10 P CA -1.148 61.962 63.100 0.017 0.000 0.765 10 P CB -0.233 31.472 31.700 0.007 0.000 0.823 11 P HA 0.043 nan 4.420 nan 0.000 0.269 11 P C -0.158 177.148 177.300 0.010 0.000 1.209 11 P CA 0.413 63.523 63.100 0.018 0.000 0.776 11 P CB -0.027 31.680 31.700 0.011 0.000 0.876 12 D N 0.573 120.985 120.400 0.021 0.000 2.802 12 D HA -0.188 4.463 4.640 0.018 0.000 0.229 12 D C -0.493 175.786 176.300 -0.035 0.000 1.203 12 D CA 0.850 54.855 54.000 0.009 0.000 0.712 12 D CB -0.959 39.842 40.800 0.002 0.000 0.973 12 D HN 0.225 nan 8.370 nan 0.000 0.407 13 D N 0.344 120.701 120.400 -0.072 0.000 2.383 13 D HA 0.117 4.768 4.640 0.018 0.000 0.248 13 D C 0.587 176.690 176.300 -0.328 0.000 1.170 13 D CA -0.365 53.512 54.000 -0.204 0.000 0.977 13 D CB 0.451 41.082 40.800 -0.282 0.000 1.120 13 D HN 0.313 nan 8.370 nan 0.000 0.481 14 N N 1.034 119.538 118.700 -0.327 0.000 2.458 14 N HA -0.037 4.714 4.740 0.018 0.000 0.270 14 N C -0.706 174.560 175.510 -0.407 0.000 1.102 14 N CA 0.240 53.139 53.050 -0.252 0.000 0.967 14 N CB 0.310 38.713 38.487 -0.141 0.000 1.078 14 N HN 0.354 nan 8.380 nan 0.000 0.471 15 H N 1.704 120.774 119.070 0.000 0.000 2.676 15 H HA 0.200 4.761 4.556 0.007 0.000 0.238 15 H C -0.734 174.596 175.328 0.004 0.000 1.276 15 H CA -0.530 55.521 56.048 0.005 0.000 0.983 15 H CB 0.214 29.982 29.762 0.010 0.000 2.000 15 H HN 0.545 nan 8.280 nan 0.000 0.584 16 D N 1.358 121.799 120.400 0.068 0.000 2.423 16 D HA -0.013 4.637 4.640 0.018 0.000 0.238 16 D C 0.995 177.314 176.300 0.032 0.000 1.142 16 D CA 0.135 54.157 54.000 0.036 0.000 0.884 16 D CB 1.514 42.310 40.800 -0.005 0.000 1.199 16 D HN 0.238 nan 8.370 nan 0.000 0.438 17 R N 2.355 122.871 120.500 0.027 0.000 2.265 17 R HA 0.264 4.615 4.340 0.018 0.000 0.314 17 R C -2.116 174.144 176.300 -0.066 0.000 1.053 17 R CA -1.266 54.844 56.100 0.016 0.000 0.931 17 R CB 0.537 30.869 30.300 0.053 0.000 1.024 17 R HN 0.281 nan 8.270 nan 0.000 0.457 18 P HA -0.026 nan 4.420 nan 0.000 0.274 18 P C -1.094 175.873 177.300 -0.554 0.000 1.231 18 P CA -0.424 62.400 63.100 -0.459 0.000 0.790 18 P CB 0.616 31.828 31.700 -0.813 0.000 0.951 19 W N 3.536 124.489 121.300 -0.578 0.000 2.331 19 W HA 0.169 4.838 4.660 0.016 0.000 0.306 19 W C -0.616 175.639 176.519 -0.440 0.000 1.162 19 W CA -0.754 56.360 57.345 -0.384 0.000 1.232 19 W CB 0.641 29.985 29.460 -0.194 0.000 1.235 19 W HN 0.555 nan 8.180 nan 0.000 0.479 20 W N 3.897 124.892 121.300 -0.509 0.000 3.114 20 W HA 0.189 4.857 4.660 0.014 0.000 0.279 20 W C 1.477 177.750 176.519 -0.411 0.000 1.277 20 W CA -0.056 57.062 57.345 -0.379 0.000 1.630 20 W CB 0.241 29.495 29.460 -0.343 0.000 1.087 20 W HN 0.375 nan 8.180 nan 0.000 0.637 21 G N 0.511 108.895 108.800 -0.693 0.000 2.531 21 G HA2 0.374 4.345 3.960 0.018 0.000 0.281 21 G HA3 0.374 4.345 3.960 0.018 0.000 0.281 21 G C -1.062 173.988 174.900 0.250 0.000 1.382 21 G CA -0.767 44.177 45.100 -0.260 0.000 1.045 21 G HN -0.142 nan 8.290 nan 0.000 0.533 22 L N 0.718 122.151 121.223 0.350 0.000 2.426 22 L HA 0.356 4.707 4.340 0.018 0.000 0.271 22 L C -1.902 175.222 176.870 0.423 0.000 1.169 22 L CA -1.251 53.787 54.840 0.331 0.000 0.836 22 L CB 0.576 42.787 42.059 0.254 0.000 1.112 22 L HN 0.170 nan 8.230 nan 0.000 0.465 23 P HA 0.042 nan 4.420 nan 0.000 0.262 23 P C -1.152 176.185 177.300 0.061 0.000 1.182 23 P CA 0.013 63.181 63.100 0.113 0.000 0.761 23 P CB 0.386 32.099 31.700 0.022 0.000 0.795 24 C N 3.066 122.317 119.300 -0.082 0.000 2.782 24 C HA 0.456 4.926 4.460 0.018 0.000 0.328 24 C C 1.294 176.133 174.990 -0.251 0.000 1.145 24 C CA 0.115 59.066 59.018 -0.111 0.000 1.358 24 C CB 0.941 28.696 27.740 0.025 0.000 1.841 24 C HN 0.763 nan 8.230 nan 0.000 0.477 25 T N 1.054 115.466 114.554 -0.237 0.000 3.054 25 T HA 0.236 4.597 4.350 0.018 0.000 0.255 25 T C 0.252 174.799 174.700 -0.255 0.000 1.035 25 T CA 0.062 62.021 62.100 -0.235 0.000 0.941 25 T CB -0.198 68.563 68.868 -0.178 0.000 1.026 25 T HN 0.511 nan 8.240 nan 0.000 0.533 26 V N 2.021 121.735 119.914 -0.334 0.000 2.649 26 V HA 0.572 4.703 4.120 0.018 0.000 0.292 26 V C 0.419 176.381 176.094 -0.221 0.000 1.055 26 V CA -0.445 61.651 62.300 -0.339 0.000 1.023 26 V CB 1.338 32.761 31.823 -0.666 0.000 0.992 26 V HN 0.480 nan 8.190 nan 0.000 0.480 27 T N 5.821 120.273 114.554 -0.170 0.000 2.841 27 T HA 0.565 4.926 4.350 0.018 0.000 0.285 27 T C -2.548 172.060 174.700 -0.154 0.000 0.991 27 T CA -1.375 60.634 62.100 -0.152 0.000 0.966 27 T CB 1.730 70.519 68.868 -0.133 0.000 0.962 27 T HN 0.670 nan 8.240 nan 0.000 0.438 28 P HA 0.576 nan 4.420 nan 0.000 0.278 28 P C -0.996 176.127 177.300 -0.296 0.000 1.258 28 P CA -0.487 62.395 63.100 -0.363 0.000 0.811 28 P CB 0.984 32.261 31.700 -0.706 0.000 1.063 29 C N 2.106 121.364 119.300 -0.069 0.000 3.090 29 C HA 0.604 5.075 4.460 0.018 0.000 0.347 29 C C -1.440 173.970 174.990 0.699 0.000 1.147 29 C CA -0.743 58.482 59.018 0.344 0.000 1.305 29 C CB 0.580 28.494 27.740 0.291 0.000 1.692 29 C HN 0.594 nan 8.230 nan 0.000 0.506 30 F N 4.202 124.544 119.950 0.653 0.000 2.404 30 F HA 0.711 5.249 4.527 0.018 0.000 0.354 30 F C 0.216 176.205 175.800 0.316 0.000 1.122 30 F CA -0.027 58.234 58.000 0.435 0.000 1.080 30 F CB 1.139 40.261 39.000 0.204 0.000 1.131 30 F HN 0.808 nan 8.300 nan 0.000 0.471 31 G N 3.664 112.121 108.800 -0.573 0.000 2.482 31 G HA2 0.795 4.765 3.960 0.018 0.000 0.317 31 G HA3 0.795 4.765 3.960 0.018 0.000 0.317 31 G C -1.969 172.330 174.900 -1.001 0.000 1.241 31 G CA -0.591 44.045 45.100 -0.773 0.000 0.967 31 G HN 1.107 nan 8.290 nan 0.000 0.482 32 A N 1.681 124.140 122.820 -0.602 0.000 2.589 32 A HA 0.792 5.123 4.320 0.018 0.000 0.296 32 A C -0.714 176.754 177.584 -0.194 0.000 1.062 32 A CA -0.805 51.020 52.037 -0.354 0.000 0.686 32 A CB 1.664 20.548 19.000 -0.194 0.000 1.282 32 A HN 0.759 nan 8.150 nan 0.000 0.404 33 R N 2.585 122.959 120.500 -0.209 0.000 2.247 33 R HA 0.559 4.909 4.340 0.018 0.000 0.329 33 R C -1.244 174.917 176.300 -0.231 0.000 1.014 33 R CA -0.427 55.443 56.100 -0.382 0.000 0.907 33 R CB 0.130 30.103 30.300 -0.545 0.000 1.146 33 R HN 0.718 nan 8.270 nan 0.000 0.499 34 L N 3.962 125.115 121.223 -0.116 0.000 2.397 34 L HA 0.299 4.649 4.340 0.018 0.000 0.271 34 L C 0.020 176.922 176.870 0.053 0.000 1.148 34 L CA -0.842 54.006 54.840 0.013 0.000 0.825 34 L CB 1.485 43.565 42.059 0.034 0.000 1.117 34 L HN 0.255 nan 8.230 nan 0.000 0.456 35 V N 2.902 122.871 119.914 0.090 0.000 2.461 35 V HA 0.145 4.276 4.120 0.018 0.000 0.275 35 V C 0.224 176.301 176.094 -0.028 0.000 1.047 35 V CA -0.396 61.974 62.300 0.117 0.000 0.955 35 V CB 1.190 33.134 31.823 0.201 0.000 0.988 35 V HN 0.710 nan 8.190 nan 0.000 0.471 36 Q N 4.751 124.503 119.800 -0.079 0.000 2.347 36 Q HA 0.412 4.763 4.340 0.018 0.000 0.262 36 Q C -0.973 174.973 176.000 -0.090 0.000 0.980 36 Q CA -0.289 55.434 55.803 -0.133 0.000 0.867 36 Q CB 1.491 30.174 28.738 -0.092 0.000 1.242 36 Q HN 0.816 nan 8.270 nan 0.000 0.453 37 E N 2.688 122.844 120.200 -0.073 0.000 2.255 37 E HA 0.487 4.848 4.350 0.018 0.000 0.256 37 E C 0.017 176.613 176.600 -0.006 0.000 0.887 37 E CA -0.078 56.334 56.400 0.019 0.000 0.782 37 E CB 1.421 31.230 29.700 0.181 0.000 1.214 37 E HN 1.002 nan 8.360 nan 0.000 0.417 38 G N 4.028 112.817 108.800 -0.018 0.000 2.556 38 G HA2 -0.341 3.630 3.960 0.018 0.000 0.283 38 G HA3 -0.341 3.630 3.960 0.018 0.000 0.283 38 G C 0.333 175.212 174.900 -0.034 0.000 1.177 38 G CA 0.062 45.151 45.100 -0.018 0.000 0.978 38 G HN 0.588 nan 8.290 nan 0.000 0.554 39 N N 1.856 120.536 118.700 -0.033 0.000 2.273 39 N HA 0.190 4.941 4.740 0.018 0.000 0.231 39 N C 0.597 176.065 175.510 -0.070 0.000 1.134 39 N CA 0.287 53.311 53.050 -0.044 0.000 0.856 39 N CB 0.481 38.951 38.487 -0.028 0.000 1.068 39 N HN 0.477 nan 8.380 nan 0.000 0.510 40 R N 0.070 120.508 120.500 -0.103 0.000 2.732 40 R HA 0.597 4.948 4.340 0.018 0.000 0.278 40 R C -0.445 175.623 176.300 -0.387 0.000 0.976 40 R CA -0.583 55.413 56.100 -0.174 0.000 0.963 40 R CB 1.999 32.249 30.300 -0.084 0.000 1.150 40 R HN -0.075 nan 8.270 nan 0.000 0.478 41 L N 2.760 123.742 121.223 -0.403 0.000 2.346 41 L HA 0.472 4.822 4.340 0.018 0.000 0.276 41 L C -0.657 175.953 176.870 -0.433 0.000 1.006 41 L CA -0.936 53.644 54.840 -0.434 0.000 0.817 41 L CB 1.687 43.631 42.059 -0.192 0.000 1.272 41 L HN 0.487 nan 8.230 nan 0.000 0.421 42 H N 2.332 121.420 119.070 0.032 0.000 2.539 42 H HA 0.204 4.771 4.556 0.018 0.000 0.332 42 H C -1.236 174.164 175.328 0.120 0.000 1.031 42 H CA -0.643 55.439 56.048 0.056 0.000 1.206 42 H CB 1.588 31.357 29.762 0.012 0.000 1.446 42 H HN 0.426 nan 8.280 nan 0.000 0.496 43 Y N 4.034 124.429 120.300 0.158 0.000 2.336 43 Y HA 0.336 4.897 4.550 0.019 0.000 0.335 43 Y C -0.968 175.004 175.900 0.120 0.000 1.046 43 Y CA -0.800 57.411 58.100 0.185 0.000 1.198 43 Y CB 0.484 39.160 38.460 0.360 0.000 1.182 43 Y HN 0.480 nan 8.280 nan 0.000 0.502 44 L N 7.358 128.286 121.223 -0.493 0.000 2.319 44 L HA 0.512 4.863 4.340 0.018 0.000 0.281 44 L C 0.999 177.393 176.870 -0.795 0.000 1.005 44 L CA -0.610 53.894 54.840 -0.561 0.000 0.828 44 L CB 1.679 43.547 42.059 -0.317 0.000 1.227 44 L HN 0.847 nan 8.230 nan 0.000 0.415 45 A N 1.537 123.905 122.820 -0.755 0.000 1.972 45 A HA -0.146 4.184 4.320 0.018 0.000 0.219 45 A C 1.429 178.898 177.584 -0.191 0.000 1.169 45 A CA 1.462 53.244 52.037 -0.425 0.000 0.635 45 A CB -0.231 18.655 19.000 -0.189 0.000 0.810 45 A HN 0.803 nan 8.150 nan 0.000 0.446 46 D N -0.887 119.389 120.400 -0.205 0.000 2.349 46 D HA 0.013 4.664 4.640 0.018 0.000 0.224 46 D C 0.815 176.986 176.300 -0.216 0.000 1.029 46 D CA 0.316 54.240 54.000 -0.128 0.000 0.879 46 D CB 0.028 40.753 40.800 -0.125 0.000 0.906 46 D HN 0.223 nan 8.370 nan 0.000 0.528 47 R N 0.384 120.676 120.500 -0.346 0.000 2.696 47 R HA 0.516 4.866 4.340 0.018 0.000 0.355 47 R C -0.138 176.047 176.300 -0.192 0.000 1.138 47 R CA -0.192 55.563 56.100 -0.574 0.000 1.059 47 R CB 1.078 31.021 30.300 -0.595 0.000 1.380 47 R HN -0.022 nan 8.270 nan 0.000 0.578 48 A N -0.994 121.802 122.820 -0.041 0.000 2.593 48 A HA 0.881 5.212 4.320 0.018 0.000 0.290 48 A C -0.693 176.876 177.584 -0.026 0.000 1.126 48 A CA -0.344 51.639 52.037 -0.090 0.000 0.695 48 A CB 2.071 21.117 19.000 0.076 0.000 1.290 48 A HN 0.230 nan 8.150 nan 0.000 0.414 49 G N -0.939 107.774 108.800 -0.144 0.000 2.506 49 G HA2 0.574 4.545 3.960 0.018 0.000 0.292 49 G HA3 0.574 4.545 3.960 0.018 0.000 0.292 49 G C -1.865 173.151 174.900 0.193 0.000 1.425 49 G CA -0.477 44.653 45.100 0.049 0.000 0.788 49 G HN 0.813 nan 8.290 nan 0.000 0.490 50 I N 0.210 121.000 120.570 0.366 0.000 2.545 50 I HA 0.505 4.686 4.170 0.018 0.000 0.292 50 I C -0.036 176.329 176.117 0.413 0.000 1.040 50 I CA -0.812 60.783 61.300 0.491 0.000 1.068 50 I CB 2.521 40.807 38.000 0.476 0.000 1.251 50 I HN 0.396 nan 8.210 nan 0.000 0.424 51 R N 4.145 124.872 120.500 0.379 0.000 2.294 51 R HA 0.647 4.998 4.340 0.018 0.000 0.319 51 R C 0.318 176.650 176.300 0.053 0.000 0.984 51 R CA 0.482 56.671 56.100 0.147 0.000 0.861 51 R CB 1.277 31.552 30.300 -0.042 0.000 1.104 51 R HN 0.932 nan 8.270 nan 0.000 0.451 52 G N 2.930 111.746 108.800 0.027 0.000 2.542 52 G HA2 -0.291 3.679 3.960 0.018 0.000 0.235 52 G HA3 -0.291 3.679 3.960 0.018 0.000 0.235 52 G C -1.106 173.805 174.900 0.018 0.000 1.286 52 G CA -0.184 44.906 45.100 -0.016 0.000 0.904 52 G HN 0.662 nan 8.290 nan 0.000 0.577 53 R N -0.800 119.684 120.500 -0.027 0.000 2.538 53 R HA 0.582 4.933 4.340 0.018 0.000 0.292 53 R C -0.987 175.312 176.300 -0.002 0.000 1.008 53 R CA -0.816 55.310 56.100 0.044 0.000 0.896 53 R CB 0.645 30.975 30.300 0.050 0.000 1.187 53 R HN 0.353 nan 8.270 nan 0.000 0.440 54 F N 2.192 122.180 119.950 0.063 0.000 2.443 54 F HA 0.132 4.669 4.527 0.017 0.000 0.353 54 F C 1.275 177.099 175.800 0.039 0.000 1.101 54 F CA 0.466 58.502 58.000 0.059 0.000 1.226 54 F CB 1.316 40.347 39.000 0.052 0.000 1.140 54 F HN 0.544 nan 8.300 nan 0.000 0.557 55 S N 1.412 117.227 115.700 0.192 0.000 2.596 55 S HA 0.026 4.507 4.470 0.018 0.000 0.260 55 S C 0.855 175.523 174.600 0.113 0.000 1.336 55 S CA -0.701 57.568 58.200 0.115 0.000 0.993 55 S CB 0.689 63.938 63.200 0.082 0.000 0.923 55 S HN 0.610 nan 8.310 nan 0.000 0.567 56 D N 0.731 121.166 120.400 0.059 0.000 2.116 56 D HA -0.113 4.538 4.640 0.018 0.000 0.193 56 D C 2.047 178.358 176.300 0.017 0.000 0.998 56 D CA 1.300 55.319 54.000 0.031 0.000 0.836 56 D CB -0.793 40.005 40.800 -0.002 0.000 0.951 56 D HN 0.362 nan 8.370 nan 0.000 0.449 57 V N 1.499 121.406 119.914 -0.012 0.000 2.343 57 V HA -0.193 3.938 4.120 0.018 0.000 0.247 57 V C 1.867 177.866 176.094 -0.157 0.000 1.051 57 V CA 1.737 63.968 62.300 -0.116 0.000 1.036 57 V CB -0.392 31.371 31.823 -0.100 0.000 0.654 57 V HN 0.082 nan 8.190 nan 0.000 0.451 58 D N 0.327 120.756 120.400 0.049 0.000 2.178 58 D HA -0.064 4.587 4.640 0.018 0.000 0.202 58 D C 2.203 178.570 176.300 0.112 0.000 0.974 58 D CA 1.487 55.599 54.000 0.186 0.000 0.841 58 D CB -0.147 40.888 40.800 0.392 0.000 0.953 58 D HN 0.448 nan 8.370 nan 0.000 0.478 59 A N 0.189 123.063 122.820 0.091 0.000 1.898 59 A HA -0.188 4.143 4.320 0.018 0.000 0.216 59 A C 2.152 179.715 177.584 -0.034 0.000 1.181 59 A CA 1.007 53.019 52.037 -0.041 0.000 0.620 59 A CB -1.022 18.001 19.000 0.039 0.000 0.819 59 A HN 0.382 nan 8.150 nan 0.000 0.442 60 Y N -0.192 120.040 120.300 -0.112 0.000 2.181 60 Y HA -0.292 4.269 4.550 0.018 0.000 0.288 60 Y C 2.405 178.298 175.900 -0.013 0.000 1.146 60 Y CA 2.204 60.247 58.100 -0.095 0.000 1.164 60 Y CB -0.316 38.061 38.460 -0.139 0.000 0.982 60 Y HN 0.535 nan 8.280 nan 0.000 0.515 61 H N -1.012 117.960 119.070 -0.164 0.000 2.457 61 H HA -0.149 4.417 4.556 0.018 0.000 0.294 61 H C 1.961 177.150 175.328 -0.233 0.000 1.064 61 H CA 0.772 56.669 56.048 -0.252 0.000 1.330 61 H CB 0.129 29.842 29.762 -0.082 0.000 1.395 61 H HN 0.344 nan 8.280 nan 0.000 0.541 62 L N 1.060 122.204 121.223 -0.131 0.000 2.093 62 L HA -0.139 4.211 4.340 0.018 0.000 0.208 62 L C 1.413 178.127 176.870 -0.260 0.000 1.085 62 L CA 1.625 56.296 54.840 -0.281 0.000 0.755 62 L CB -0.311 41.383 42.059 -0.608 0.000 0.904 62 L HN 0.116 nan 8.230 nan 0.000 0.435 63 D N -0.694 119.566 120.400 -0.234 0.000 2.117 63 D HA -0.196 4.455 4.640 0.018 0.000 0.197 63 D C 2.177 178.396 176.300 -0.134 0.000 0.987 63 D CA 1.317 55.213 54.000 -0.173 0.000 0.829 63 D CB -0.032 40.706 40.800 -0.103 0.000 0.961 63 D HN 0.540 nan 8.370 nan 0.000 0.460 64 Q N 0.071 119.748 119.800 -0.206 0.000 2.083 64 Q HA 0.016 4.367 4.340 0.018 0.000 0.198 64 Q C 2.178 178.105 176.000 -0.122 0.000 0.969 64 Q CA 1.235 56.923 55.803 -0.190 0.000 0.838 64 Q CB -0.037 28.520 28.738 -0.301 0.000 0.900 64 Q HN 0.198 nan 8.270 nan 0.000 0.436 65 A N 0.446 123.201 122.820 -0.109 0.000 1.929 65 A HA -0.150 4.181 4.320 0.018 0.000 0.216 65 A C 1.816 179.383 177.584 -0.028 0.000 1.176 65 A CA 0.637 52.630 52.037 -0.072 0.000 0.628 65 A CB -0.652 18.311 19.000 -0.062 0.000 0.816 65 A HN 0.373 nan 8.150 nan 0.000 0.444 66 F N 1.510 121.342 119.950 -0.197 0.000 2.065 66 F HA -0.123 4.414 4.527 0.018 0.000 0.298 66 F C -0.635 175.075 175.800 -0.150 0.000 1.112 66 F CA 2.129 60.006 58.000 -0.205 0.000 1.212 66 F CB -1.282 37.524 39.000 -0.324 0.000 0.975 66 F HN 0.175 nan 8.300 nan 0.000 0.476 67 P HA -0.135 nan 4.420 nan 0.000 0.218 67 P C 2.024 179.197 177.300 -0.211 0.000 1.149 67 P CA 1.537 64.496 63.100 -0.236 0.000 0.817 67 P CB -0.097 31.542 31.700 -0.101 0.000 0.785 68 L N -1.929 119.203 121.223 -0.152 0.000 2.056 68 L HA -0.077 4.274 4.340 0.018 0.000 0.207 68 L C 1.584 178.372 176.870 -0.137 0.000 1.078 68 L CA 0.625 55.394 54.840 -0.120 0.000 0.749 68 L CB -0.981 41.025 42.059 -0.089 0.000 0.901 68 L HN -0.019 nan 8.230 nan 0.000 0.433 72 Q N 1.453 121.202 119.800 -0.085 0.000 2.084 72 Q HA -0.006 4.345 4.340 0.018 0.000 0.202 72 Q C 2.002 177.970 176.000 -0.054 0.000 0.978 72 Q CA 1.408 57.175 55.803 -0.060 0.000 0.844 72 Q CB -0.025 28.680 28.738 -0.056 0.000 0.898 72 Q HN 0.257 nan 8.270 nan 0.000 0.426 73 L N 0.633 121.814 121.223 -0.069 0.000 2.046 73 L HA -0.206 4.145 4.340 0.018 0.000 0.208 73 L C 2.195 179.034 176.870 -0.051 0.000 1.077 73 L CA 1.238 56.045 54.840 -0.054 0.000 0.747 73 L CB -0.372 41.648 42.059 -0.064 0.000 0.896 73 L HN 0.252 nan 8.230 nan 0.000 0.432 74 E N 0.012 120.171 120.200 -0.069 0.000 2.110 74 E HA -0.121 4.240 4.350 0.018 0.000 0.193 74 E C 1.029 177.604 176.600 -0.042 0.000 0.988 74 E CA 0.452 56.814 56.400 -0.064 0.000 0.804 74 E CB -0.035 29.619 29.700 -0.075 0.000 0.745 74 E HN 0.368 nan 8.360 nan 0.000 0.458 78 T N 0.179 114.729 114.554 -0.007 0.000 2.746 78 T HA -0.113 4.248 4.350 0.018 0.000 0.267 78 T C 1.538 176.239 174.700 0.001 0.000 1.039 78 T CA 1.824 63.920 62.100 -0.006 0.000 1.142 78 T CB -0.327 68.534 68.868 -0.011 0.000 0.866 78 T HN 0.508 nan 8.240 nan 0.000 0.444 79 G N -0.323 108.479 108.800 0.004 0.000 2.551 79 G HA2 0.342 4.313 3.960 0.018 0.000 0.216 79 G HA3 0.342 4.313 3.960 0.018 0.000 0.216 79 G C 1.218 176.126 174.900 0.014 0.000 1.137 79 G CA 0.680 45.784 45.100 0.008 0.000 0.798 79 G HN 0.787 nan 8.290 nan 0.000 0.536 80 G N 0.052 108.865 108.800 0.021 0.000 2.218 80 G HA2 -0.277 3.693 3.960 0.018 0.000 0.216 80 G HA3 -0.277 3.693 3.960 0.018 0.000 0.216 80 G C 0.963 175.891 174.900 0.045 0.000 0.994 80 G CA 0.971 46.090 45.100 0.031 0.000 0.637 80 G HN 0.508 nan 8.290 nan 0.000 0.505 81 E N -0.315 119.913 120.200 0.047 0.000 2.153 81 E HA 0.097 4.457 4.350 0.018 0.000 0.194 81 E C 1.068 177.743 176.600 0.126 0.000 0.988 81 E CA 0.829 57.273 56.400 0.074 0.000 0.811 81 E CB -0.051 29.691 29.700 0.071 0.000 0.746 81 E HN 0.522 nan 8.360 nan 0.000 0.466 82 L N 1.967 123.248 121.223 0.096 0.000 2.264 82 L HA 0.366 4.717 4.340 0.018 0.000 0.287 82 L C -1.173 175.756 176.870 0.097 0.000 1.039 82 L CA -0.294 54.611 54.840 0.108 0.000 0.829 82 L CB 1.053 43.151 42.059 0.064 0.000 1.211 82 L HN -0.014 nan 8.230 nan 0.000 0.427 83 N N 6.024 124.804 118.700 0.134 0.000 2.444 83 N HA 0.395 5.146 4.740 0.018 0.000 0.262 83 N C -2.162 173.405 175.510 0.095 0.000 0.974 83 N CA -1.951 51.171 53.050 0.120 0.000 0.933 83 N CB 2.327 40.932 38.487 0.196 0.000 1.137 83 N HN 0.293 nan 8.380 nan 0.000 0.498 84 P HA -0.012 nan 4.420 nan 0.000 0.223 84 P C 0.503 177.793 177.300 -0.017 0.000 1.144 84 P CA 1.116 64.231 63.100 0.023 0.000 0.783 84 P CB 0.344 32.040 31.700 -0.006 0.000 0.771 85 R N -2.284 118.157 120.500 -0.098 0.000 2.317 85 R HA 0.107 4.458 4.340 0.018 0.000 0.208 85 R C 0.314 176.321 176.300 -0.489 0.000 0.914 85 R CA 0.262 56.189 56.100 -0.288 0.000 1.060 85 R CB -0.013 30.050 30.300 -0.395 0.000 1.015 85 R HN 0.377 nan 8.270 nan 0.000 0.498 86 H N -0.085 119.022 119.070 0.061 0.000 2.851 86 H HA 0.143 4.710 4.556 0.018 0.000 0.372 86 H C -1.081 174.306 175.328 0.097 0.000 1.158 86 H CA -0.789 55.299 56.048 0.067 0.000 1.159 86 H CB 1.838 31.632 29.762 0.053 0.000 1.757 86 H HN -0.072 nan 8.280 nan 0.000 0.546 87 Q N 2.260 122.194 119.800 0.224 0.000 2.314 87 Q HA 0.250 4.601 4.340 0.018 0.000 0.257 87 Q C -1.238 174.895 176.000 0.222 0.000 0.975 87 Q CA -0.248 55.656 55.803 0.168 0.000 0.933 87 Q CB 0.289 29.090 28.738 0.106 0.000 1.195 87 Q HN 0.685 nan 8.270 nan 0.000 0.426 88 H N 1.376 120.497 119.070 0.085 0.000 3.137 88 H HA 0.295 4.861 4.556 0.018 0.000 0.336 88 H C -1.695 173.671 175.328 0.063 0.000 1.055 88 H CA -0.399 55.687 56.048 0.064 0.000 1.349 88 H CB 1.485 31.284 29.762 0.061 0.000 1.939 88 H HN 0.558 nan 8.280 nan 0.000 0.487 89 T N 5.496 119.805 114.554 -0.408 0.000 2.767 89 T HA 0.480 4.840 4.350 0.018 0.000 0.288 89 T C -0.009 174.388 174.700 -0.505 0.000 0.963 89 T CA -0.257 61.646 62.100 -0.329 0.000 1.019 89 T CB 0.403 69.199 68.868 -0.121 0.000 0.923 89 T HN 0.531 nan 8.240 nan 0.000 0.468 90 V N 1.641 121.365 119.914 -0.316 0.000 2.732 90 V HA 0.859 4.989 4.120 0.018 0.000 0.310 90 V C -0.100 175.914 176.094 -0.134 0.000 1.053 90 V CA -0.651 61.527 62.300 -0.203 0.000 0.957 90 V CB 1.793 33.556 31.823 -0.100 0.000 1.018 90 V HN 0.778 nan 8.190 nan 0.000 0.452 91 T N 5.205 119.681 114.554 -0.130 0.000 2.841 91 T HA 0.710 5.071 4.350 0.018 0.000 0.285 91 T C -0.548 173.960 174.700 -0.319 0.000 0.991 91 T CA -0.280 61.678 62.100 -0.237 0.000 0.966 91 T CB 1.152 69.875 68.868 -0.242 0.000 0.962 91 T HN 0.673 nan 8.240 nan 0.000 0.438 92 L N 2.745 123.724 121.223 -0.406 0.000 2.341 92 L HA 0.667 5.018 4.340 0.018 0.000 0.267 92 L C -1.347 175.202 176.870 -0.536 0.000 1.009 92 L CA -1.196 53.452 54.840 -0.321 0.000 0.819 92 L CB 1.797 43.767 42.059 -0.149 0.000 1.323 92 L HN 0.647 nan 8.230 nan 0.000 0.425 93 Y N 0.785 121.061 120.300 -0.041 0.000 2.361 93 Y HA 0.741 5.301 4.550 0.018 0.000 0.337 93 Y C -0.053 175.814 175.900 -0.055 0.000 0.965 93 Y CA -0.761 57.308 58.100 -0.051 0.000 1.091 93 Y CB 2.214 40.651 38.460 -0.039 0.000 1.182 93 Y HN 0.549 nan 8.280 nan 0.000 0.450 94 A N 2.793 125.651 122.820 0.063 0.000 2.488 94 A HA 0.669 4.999 4.320 0.018 0.000 0.295 94 A C -0.599 176.952 177.584 -0.056 0.000 1.045 94 A CA -1.219 50.813 52.037 -0.008 0.000 0.703 94 A CB 1.022 20.000 19.000 -0.037 0.000 1.271 94 A HN 0.656 nan 8.150 nan 0.000 0.400 95 K N 0.961 121.282 120.400 -0.132 0.000 3.071 95 K HA -0.228 4.103 4.320 0.018 0.000 0.262 95 K C 1.011 177.468 176.600 -0.238 0.000 0.977 95 K CA 1.599 57.700 56.287 -0.310 0.000 0.721 95 K CB -1.960 30.331 32.500 -0.348 0.000 1.293 95 K HN 2.572 nan 8.250 nan 0.000 0.475 96 G N -0.931 107.820 108.800 -0.081 0.000 2.162 96 G HA2 -0.321 3.650 3.960 0.018 0.000 0.260 96 G HA3 -0.321 3.650 3.960 0.018 0.000 0.260 96 G C 0.113 175.074 174.900 0.102 0.000 0.976 96 G CA 0.646 45.768 45.100 0.037 0.000 0.655 96 G HN 0.309 nan 8.290 nan 0.000 0.533 97 L N -0.112 121.157 121.223 0.076 0.000 2.319 97 L HA 0.730 5.081 4.340 0.018 0.000 0.267 97 L C 0.157 177.024 176.870 -0.004 0.000 1.011 97 L CA -0.983 53.896 54.840 0.065 0.000 0.818 97 L CB 2.248 44.349 42.059 0.069 0.000 1.316 97 L HN 0.038 nan 8.230 nan 0.000 0.432 98 T N 0.448 114.882 114.554 -0.199 0.000 2.797 98 T HA 0.283 4.643 4.350 0.018 0.000 0.279 98 T C -0.890 173.513 174.700 -0.495 0.000 0.991 98 T CA -0.307 61.543 62.100 -0.417 0.000 0.979 98 T CB 1.204 69.724 68.868 -0.580 0.000 0.943 98 T HN 0.604 nan 8.240 nan 0.000 0.444 99 C N 5.031 124.109 119.300 -0.369 0.000 2.301 99 C HA 0.510 4.980 4.460 0.018 0.000 0.323 99 C C -0.155 174.738 174.990 -0.163 0.000 1.265 99 C CA -0.618 58.288 59.018 -0.188 0.000 1.503 99 C CB -0.699 26.986 27.740 -0.090 0.000 2.195 99 C HN 0.914 nan 8.230 nan 0.000 0.477 100 E N 3.762 123.936 120.200 -0.044 0.000 2.175 100 E HA 0.662 5.023 4.350 0.018 0.000 0.278 100 E C -0.428 176.197 176.600 0.043 0.000 0.969 100 E CA -0.270 56.130 56.400 0.000 0.000 0.796 100 E CB 1.870 31.628 29.700 0.096 0.000 1.104 100 E HN 0.840 nan 8.360 nan 0.000 0.395 101 A N 3.152 125.979 122.820 0.013 0.000 2.449 101 A HA 0.581 4.912 4.320 0.018 0.000 0.302 101 A C -1.388 176.220 177.584 0.041 0.000 1.048 101 A CA -0.666 51.400 52.037 0.048 0.000 0.708 101 A CB 1.787 20.803 19.000 0.026 0.000 1.274 101 A HN 0.585 nan 8.150 nan 0.000 0.410 102 D N 0.603 121.071 120.400 0.113 0.000 2.886 102 D HA 0.319 4.970 4.640 0.018 0.000 0.216 102 D C 0.880 177.316 176.300 0.228 0.000 1.256 102 D CA 0.504 54.574 54.000 0.116 0.000 0.844 102 D CB 2.113 42.961 40.800 0.080 0.000 1.669 102 D HN 0.538 nan 8.370 nan 0.000 0.513 103 T N 0.475 115.150 114.554 0.201 0.000 3.055 103 T HA 0.071 4.432 4.350 0.018 0.000 0.265 103 T C 1.692 176.570 174.700 0.295 0.000 1.111 103 T CA 0.264 62.517 62.100 0.255 0.000 1.118 103 T CB -0.178 68.789 68.868 0.165 0.000 0.909 103 T HN 0.563 nan 8.240 nan 0.000 0.501 104 L N 0.506 121.836 121.223 0.179 0.000 4.001 104 L HA -0.228 4.122 4.340 0.018 0.000 0.413 104 L C 1.340 178.274 176.870 0.108 0.000 1.185 104 L CA 0.340 55.230 54.840 0.084 0.000 0.963 104 L CB -2.328 39.680 42.059 -0.086 0.000 1.976 104 L HN 0.705 nan 8.230 nan 0.000 0.939 105 G N -0.118 108.754 108.800 0.120 0.000 2.258 105 G HA2 -0.397 3.573 3.960 0.018 0.000 0.274 105 G HA3 -0.397 3.573 3.960 0.018 0.000 0.274 105 G C 0.933 175.879 174.900 0.077 0.000 1.021 105 G CA 1.147 46.287 45.100 0.068 0.000 0.798 105 G HN 0.872 nan 8.290 nan 0.000 0.507 106 S N -1.635 114.157 115.700 0.153 0.000 2.481 106 S HA 0.061 4.542 4.470 0.018 0.000 0.231 106 S C 1.573 176.212 174.600 0.065 0.000 0.996 106 S CA 1.049 59.363 58.200 0.189 0.000 0.942 106 S CB -0.371 63.087 63.200 0.431 0.000 0.768 106 S HN 1.596 nan 8.310 nan 0.000 0.520 107 C N 1.008 120.318 119.300 0.017 0.000 4.167 107 C HA 0.036 4.507 4.460 0.018 0.000 0.302 107 C C 1.520 176.438 174.990 -0.120 0.000 1.384 107 C CA 0.280 59.272 59.018 -0.044 0.000 2.041 107 C CB -2.558 25.156 27.740 -0.044 0.000 1.303 107 C HN 1.109 nan 8.230 nan 0.000 0.718 108 G N -2.551 106.149 108.800 -0.166 0.000 4.080 108 G HA2 0.201 4.171 3.960 0.018 0.000 0.219 108 G HA3 0.201 4.171 3.960 0.018 0.000 0.219 108 G C -0.431 174.171 174.900 -0.497 0.000 0.843 108 G CA 0.237 45.109 45.100 -0.379 0.000 0.856 108 G HN 0.571 nan 8.290 nan 0.000 0.616 109 Y N -0.743 119.544 120.300 -0.022 0.000 2.605 109 Y HA 0.715 5.276 4.550 0.018 0.000 0.343 109 Y C -0.473 175.376 175.900 -0.086 0.000 1.036 109 Y CA -1.429 56.594 58.100 -0.130 0.000 1.065 109 Y CB 2.677 40.950 38.460 -0.311 0.000 1.288 109 Y HN -0.024 nan 8.280 nan 0.000 0.481 110 V N 1.858 121.780 119.914 0.014 0.000 2.524 110 V HA 0.293 4.424 4.120 0.018 0.000 0.297 110 V C -1.450 174.613 176.094 -0.051 0.000 1.035 110 V CA -1.113 61.218 62.300 0.053 0.000 0.867 110 V CB 0.888 32.730 31.823 0.033 0.000 1.004 110 V HN 0.541 nan 8.190 nan 0.000 0.426 111 Y N 5.198 125.544 120.300 0.077 0.000 2.316 111 Y HA 0.669 5.229 4.550 0.016 0.000 0.331 111 Y C -0.040 175.890 175.900 0.049 0.000 1.083 111 Y CA -0.590 57.539 58.100 0.049 0.000 1.206 111 Y CB 1.200 39.695 38.460 0.058 0.000 1.195 111 Y HN 0.415 nan 8.280 nan 0.000 0.497 112 L N 2.463 123.772 121.223 0.143 0.000 2.341 112 L HA 0.886 5.237 4.340 0.018 0.000 0.267 112 L C -0.751 176.201 176.870 0.137 0.000 1.009 112 L CA -0.961 53.951 54.840 0.121 0.000 0.819 112 L CB 2.169 44.287 42.059 0.099 0.000 1.323 112 L HN 0.711 nan 8.230 nan 0.000 0.425 113 A N 2.336 125.279 122.820 0.204 0.000 2.402 113 A HA 0.793 5.123 4.320 0.018 0.000 0.291 113 A C -1.727 176.050 177.584 0.322 0.000 1.051 113 A CA -0.475 51.758 52.037 0.327 0.000 0.716 113 A CB 1.443 20.679 19.000 0.394 0.000 1.223 113 A HN 0.338 nan 8.150 nan 0.000 0.425 114 V N 3.704 123.865 119.914 0.412 0.000 2.531 114 V HA 0.719 4.849 4.120 0.018 0.000 0.301 114 V C -0.902 175.488 176.094 0.495 0.000 1.034 114 V CA -0.461 62.032 62.300 0.321 0.000 0.865 114 V CB 0.934 32.987 31.823 0.383 0.000 0.995 114 V HN 0.971 nan 8.190 nan 0.000 0.424 115 Y N 3.310 123.797 120.300 0.313 0.000 2.625 115 Y HA 0.822 5.382 4.550 0.018 0.000 0.338 115 Y C -3.183 172.863 175.900 0.243 0.000 1.123 115 Y CA -3.636 54.633 58.100 0.282 0.000 1.046 115 Y CB 1.302 39.851 38.460 0.148 0.000 1.299 115 Y HN 0.349 nan 8.280 nan 0.000 0.464 116 P HA 0.097 nan 4.420 nan 0.000 0.267 116 P C -0.533 176.933 177.300 0.276 0.000 1.205 116 P CA 0.253 63.517 63.100 0.274 0.000 0.765 116 P CB 0.628 32.457 31.700 0.215 0.000 0.828 117 T N 5.955 120.622 114.554 0.189 0.000 2.853 117 T HA 0.172 4.533 4.350 0.018 0.000 0.298 117 T C -1.815 172.994 174.700 0.182 0.000 0.978 117 T CA -0.587 61.632 62.100 0.198 0.000 1.152 117 T CB -0.573 68.395 68.868 0.167 0.000 0.914 117 T HN 0.313 nan 8.240 nan 0.000 0.539 118 P HA 0.397 nan 4.420 nan 0.000 0.272 118 P C -0.380 176.973 177.300 0.088 0.000 1.230 118 P CA -0.500 62.679 63.100 0.131 0.000 0.788 118 P CB 0.440 32.217 31.700 0.128 0.000 0.949 119 A N 0.000 122.858 122.820 0.063 0.000 2.254 119 A HA 0.000 4.331 4.320 0.018 0.000 0.244 119 A CA 0.000 52.063 52.037 0.043 0.000 0.836 119 A CB 0.000 19.022 19.000 0.036 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486