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 3kis_1_f DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 R N 0.208 120.672 120.500 -0.060 0.000 2.707 2 R HA 0.615 4.955 4.340 0.000 0.000 0.272 2 R C -0.752 175.269 176.300 -0.465 0.000 1.011 2 R CA -1.049 54.881 56.100 -0.283 0.000 0.893 2 R CB 3.154 33.204 30.300 -0.417 0.000 1.233 2 R HN 0.625 nan 8.270 nan 0.000 0.464 3 R N 2.018 122.263 120.500 -0.424 0.000 2.267 3 R HA 0.231 4.571 4.340 0.000 0.000 0.319 3 R C -1.196 174.840 176.300 -0.439 0.000 1.067 3 R CA 0.237 56.156 56.100 -0.301 0.000 0.936 3 R CB 0.348 30.563 30.300 -0.141 0.000 1.006 3 R HN 0.445 nan 8.270 nan 0.000 0.452 4 Y N 1.372 121.666 120.300 -0.010 0.000 2.485 4 Y HA 0.245 4.795 4.550 0.000 0.000 0.345 4 Y C -0.147 175.728 175.900 -0.042 0.000 0.998 4 Y CA -0.955 57.137 58.100 -0.014 0.000 1.059 4 Y CB 2.196 40.638 38.460 -0.030 0.000 1.234 4 Y HN 0.495 nan 8.280 nan 0.000 0.461 5 E N 1.812 122.113 120.200 0.169 0.000 2.561 5 E HA 0.275 4.625 4.350 0.000 0.000 0.225 5 E C -1.130 175.495 176.600 0.042 0.000 1.035 5 E CA -0.359 56.087 56.400 0.076 0.000 0.904 5 E CB 0.803 30.717 29.700 0.357 0.000 1.291 5 E HN 0.334 nan 8.360 nan 0.000 0.444 6 V N 3.417 123.281 119.914 -0.085 0.000 2.415 6 V HA -0.070 4.051 4.120 0.000 0.000 0.252 6 V C 0.531 176.571 176.094 -0.089 0.000 1.043 6 V CA 0.389 62.622 62.300 -0.113 0.000 1.149 6 V CB -1.071 30.620 31.823 -0.221 0.000 1.143 6 V HN 0.518 nan 8.190 nan 0.000 0.478 7 N N 4.946 123.680 118.700 0.056 0.000 2.408 7 N HA 0.742 5.482 4.740 0.000 0.000 0.260 7 N C -0.636 174.881 175.510 0.011 0.000 1.242 7 N CA -0.687 52.449 53.050 0.144 0.000 0.959 7 N CB 1.505 40.125 38.487 0.222 0.000 1.201 7 N HN 0.427 nan 8.380 nan 0.000 0.511 8 I N 0.746 121.331 120.570 0.025 0.000 2.741 8 I HA 0.112 4.282 4.170 0.000 0.000 0.288 8 I C -1.407 174.643 176.117 -0.111 0.000 1.482 8 I CA -0.671 60.596 61.300 -0.054 0.000 1.050 8 I CB 2.166 40.117 38.000 -0.081 0.000 1.388 8 I HN 0.154 nan 8.210 nan 0.000 0.428 9 V N 6.333 126.129 119.914 -0.196 0.000 2.495 9 V HA 0.563 4.683 4.120 0.000 0.000 0.298 9 V C -0.362 175.638 176.094 -0.157 0.000 1.031 9 V CA -0.463 61.621 62.300 -0.359 0.000 0.871 9 V CB 1.896 33.383 31.823 -0.561 0.000 0.988 9 V HN 0.383 nan 8.190 nan 0.000 0.432 10 L N 2.596 123.781 121.223 -0.063 0.000 2.271 10 L HA 0.556 4.896 4.340 0.000 0.000 0.265 10 L C 0.538 177.419 176.870 0.019 0.000 1.013 10 L CA -0.737 54.109 54.840 0.010 0.000 0.820 10 L CB 0.778 42.881 42.059 0.073 0.000 1.352 10 L HN 0.481 nan 8.230 nan 0.000 0.443 11 N N 2.803 121.507 118.700 0.006 0.000 2.394 11 N HA -0.025 4.715 4.740 0.000 0.000 0.277 11 N C -1.670 173.853 175.510 0.021 0.000 1.346 11 N CA -0.702 52.350 53.050 0.004 0.000 0.910 11 N CB 0.747 39.228 38.487 -0.011 0.000 1.201 11 N HN 0.360 nan 8.380 nan 0.000 0.488 12 P HA -0.105 nan 4.420 nan 0.000 0.220 12 P C -0.339 176.987 177.300 0.044 0.000 1.148 12 P CA 1.036 64.184 63.100 0.080 0.000 0.803 12 P CB 0.420 32.168 31.700 0.079 0.000 0.782 13 N N 0.526 119.236 118.700 0.017 0.000 3.112 13 N HA 0.309 5.049 4.740 0.000 0.000 0.270 13 N C -0.319 175.182 175.510 -0.016 0.000 1.385 13 N CA -0.057 52.995 53.050 0.004 0.000 0.986 13 N CB 0.668 39.160 38.487 0.009 0.000 1.261 13 N HN 0.205 nan 8.380 nan 0.000 0.495 14 L N 0.249 121.448 121.223 -0.040 0.000 2.309 14 L HA 0.441 4.781 4.340 0.000 0.000 0.261 14 L C -0.176 176.656 176.870 -0.063 0.000 1.021 14 L CA -1.234 53.572 54.840 -0.056 0.000 0.823 14 L CB 1.824 43.832 42.059 -0.084 0.000 1.366 14 L HN 0.225 nan 8.230 nan 0.000 0.423 15 D N -0.468 119.900 120.400 -0.053 0.000 2.283 15 D HA 0.061 4.701 4.640 0.000 0.000 0.248 15 D C 0.720 176.979 176.300 -0.069 0.000 1.072 15 D CA -0.652 53.319 54.000 -0.048 0.000 0.929 15 D CB 0.702 41.483 40.800 -0.032 0.000 1.182 15 D HN 0.459 nan 8.370 nan 0.000 0.433 16 Q N 1.340 121.102 119.800 -0.062 0.000 2.368 16 Q HA -0.160 4.180 4.340 0.000 0.000 0.210 16 Q C 1.157 177.123 176.000 -0.056 0.000 0.982 16 Q CA 1.151 56.911 55.803 -0.071 0.000 0.884 16 Q CB -0.824 27.888 28.738 -0.044 0.000 0.933 16 Q HN 0.448 nan 8.270 nan 0.000 0.460 17 S N 1.728 117.403 115.700 -0.042 0.000 2.335 17 S HA -0.166 4.305 4.470 0.000 0.000 0.216 17 S C 2.005 176.584 174.600 -0.034 0.000 1.032 17 S CA 1.450 59.632 58.200 -0.030 0.000 1.000 17 S CB -0.207 62.980 63.200 -0.023 0.000 0.928 17 S HN 0.494 nan 8.310 nan 0.000 0.434 18 Q N 0.730 120.507 119.800 -0.039 0.000 2.050 18 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 18 Q C 2.221 178.193 176.000 -0.048 0.000 0.980 18 Q CA 1.043 56.824 55.803 -0.037 0.000 0.840 18 Q CB -0.406 28.309 28.738 -0.038 0.000 0.898 18 Q HN 0.401 nan 8.270 nan 0.000 0.424 19 L N 0.108 121.282 121.223 -0.082 0.000 2.351 19 L HA -0.230 4.110 4.340 0.000 0.000 0.220 19 L C 1.921 178.752 176.870 -0.065 0.000 1.127 19 L CA 0.902 55.670 54.840 -0.120 0.000 0.786 19 L CB -0.143 41.772 42.059 -0.239 0.000 0.914 19 L HN 0.241 nan 8.230 nan 0.000 0.443 20 A N -1.335 121.461 122.820 -0.040 0.000 1.997 20 A HA 0.012 4.332 4.320 0.000 0.000 0.212 20 A C 1.937 179.520 177.584 -0.001 0.000 1.178 20 A CA 0.220 52.249 52.037 -0.012 0.000 0.698 20 A CB -0.174 18.819 19.000 -0.012 0.000 0.842 20 A HN 0.276 nan 8.150 nan 0.000 0.458 21 L N 0.287 121.505 121.223 -0.009 0.000 2.027 21 L HA -0.114 4.226 4.340 0.000 0.000 0.206 21 L C 2.489 179.362 176.870 0.005 0.000 1.074 21 L CA 1.700 56.538 54.840 -0.003 0.000 0.745 21 L CB -1.394 40.660 42.059 -0.009 0.000 0.898 21 L HN 0.404 nan 8.230 nan 0.000 0.433 22 E N 0.023 120.224 120.200 0.003 0.000 2.028 22 E HA -0.220 4.130 4.350 0.000 0.000 0.191 22 E C 2.053 178.677 176.600 0.039 0.000 0.988 22 E CA 0.704 57.112 56.400 0.013 0.000 0.799 22 E CB -0.198 29.505 29.700 0.005 0.000 0.755 22 E HN 0.354 nan 8.360 nan 0.000 0.447 23 K N 1.033 121.464 120.400 0.052 0.000 2.442 23 K HA -0.172 4.148 4.320 0.000 0.000 0.199 23 K C 1.947 178.603 176.600 0.093 0.000 1.044 23 K CA 1.013 57.361 56.287 0.102 0.000 0.941 23 K CB 0.200 32.759 32.500 0.099 0.000 0.759 23 K HN 0.045 nan 8.250 nan 0.000 0.472 24 E N 0.624 120.857 120.200 0.055 0.000 2.099 24 E HA -0.103 4.247 4.350 0.000 0.000 0.191 24 E C 1.903 178.528 176.600 0.040 0.000 0.962 24 E CA 0.299 56.725 56.400 0.044 0.000 0.826 24 E CB 0.081 29.795 29.700 0.023 0.000 0.788 24 E HN 0.177 nan 8.360 nan 0.000 0.461 25 I N 2.164 122.751 120.570 0.029 0.000 2.208 25 I HA -0.276 3.894 4.170 0.000 0.000 0.245 25 I C 2.598 178.731 176.117 0.027 0.000 1.097 25 I CA 1.012 62.324 61.300 0.019 0.000 1.363 25 I CB -0.874 37.133 38.000 0.011 0.000 1.051 25 I HN 0.208 nan 8.210 nan 0.000 0.413 26 I N 0.315 120.912 120.570 0.044 0.000 2.163 26 I HA -0.346 3.825 4.170 0.000 0.000 0.243 26 I C 2.655 178.816 176.117 0.074 0.000 1.085 26 I CA 1.231 62.557 61.300 0.043 0.000 1.347 26 I CB -0.500 37.539 38.000 0.064 0.000 1.044 26 I HN 0.325 nan 8.210 nan 0.000 0.408 27 Q N 0.778 120.642 119.800 0.107 0.000 2.030 27 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 27 Q C 2.305 178.334 176.000 0.048 0.000 0.986 27 Q CA 1.671 57.534 55.803 0.101 0.000 0.843 27 Q CB -0.583 28.202 28.738 0.078 0.000 0.904 27 Q HN 0.528 nan 8.270 nan 0.000 0.420 28 R N 0.516 121.029 120.500 0.021 0.000 2.115 28 R HA -0.200 4.140 4.340 0.000 0.000 0.239 28 R C 2.396 178.674 176.300 -0.036 0.000 1.133 28 R CA 1.559 57.652 56.100 -0.013 0.000 0.935 28 R CB -0.711 29.576 30.300 -0.022 0.000 0.853 28 R HN 0.324 nan 8.270 nan 0.000 0.433 29 A N 1.484 124.292 122.820 -0.021 0.000 1.859 29 A HA -0.261 4.059 4.320 0.000 0.000 0.218 29 A C 2.209 179.804 177.584 0.018 0.000 1.242 29 A CA 2.041 54.070 52.037 -0.014 0.000 0.661 29 A CB -1.169 17.861 19.000 0.049 0.000 0.842 29 A HN 0.289 nan 8.150 nan 0.000 0.455 30 L N -1.040 120.221 121.223 0.063 0.000 2.030 30 L HA -0.352 3.988 4.340 0.000 0.000 0.222 30 L C 2.770 179.679 176.870 0.065 0.000 1.082 30 L CA 2.411 57.301 54.840 0.083 0.000 0.785 30 L CB -0.863 41.244 42.059 0.080 0.000 0.895 30 L HN 0.680 nan 8.230 nan 0.000 0.439 31 E N 0.492 120.706 120.200 0.024 0.000 2.077 31 E HA -0.226 4.124 4.350 0.000 0.000 0.193 31 E C 1.906 178.480 176.600 -0.044 0.000 0.989 31 E CA 1.437 57.838 56.400 0.002 0.000 0.800 31 E CB -0.082 29.615 29.700 -0.006 0.000 0.746 31 E HN 0.564 nan 8.360 nan 0.000 0.452 32 N N -0.913 117.708 118.700 -0.132 0.000 2.348 32 N HA -0.175 4.565 4.740 0.000 0.000 0.185 32 N C 0.594 175.912 175.510 -0.320 0.000 1.019 32 N CA 0.743 53.633 53.050 -0.267 0.000 0.880 32 N CB -0.029 38.202 38.487 -0.426 0.000 0.965 32 N HN 0.270 nan 8.380 nan 0.000 0.437 33 Y N -0.321 119.972 120.300 -0.012 0.000 2.625 33 Y HA 0.229 4.779 4.550 0.000 0.000 0.285 33 Y C 1.454 177.350 175.900 -0.006 0.000 1.168 33 Y CA -0.436 57.655 58.100 -0.015 0.000 1.250 33 Y CB 0.626 39.068 38.460 -0.030 0.000 1.130 33 Y HN 0.024 nan 8.280 nan 0.000 0.526 34 G N 0.330 109.187 108.800 0.096 0.000 2.155 34 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 34 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 34 G C 0.449 175.395 174.900 0.076 0.000 0.983 34 G CA 0.063 45.207 45.100 0.073 0.000 0.676 34 G HN 0.606 nan 8.290 nan 0.000 0.528 35 A N -0.516 122.356 122.820 0.087 0.000 2.346 35 A HA 0.789 5.110 4.320 0.000 0.000 0.252 35 A C 0.760 178.379 177.584 0.058 0.000 1.089 35 A CA 0.609 52.694 52.037 0.079 0.000 0.797 35 A CB 0.535 19.586 19.000 0.084 0.000 1.047 35 A HN 0.890 nan 8.150 nan 0.000 0.494 36 R N 0.590 121.122 120.500 0.054 0.000 2.510 36 R HA 0.494 4.834 4.340 0.000 0.000 0.287 36 R C -1.992 174.328 176.300 0.033 0.000 1.084 36 R CA -0.434 55.689 56.100 0.038 0.000 0.934 36 R CB 1.708 32.026 30.300 0.030 0.000 1.201 36 R HN 0.543 nan 8.270 nan 0.000 0.431 37 V N 4.437 124.367 119.914 0.028 0.000 2.465 37 V HA 0.224 4.344 4.120 0.000 0.000 0.279 37 V C 0.703 176.788 176.094 -0.015 0.000 1.045 37 V CA -0.227 62.080 62.300 0.011 0.000 0.938 37 V CB 1.507 33.340 31.823 0.016 0.000 0.986 37 V HN 0.877 nan 8.190 nan 0.000 0.467 38 E N 2.780 122.959 120.200 -0.035 0.000 2.275 38 E HA 0.220 4.570 4.350 0.000 0.000 0.239 38 E C 0.532 177.109 176.600 -0.038 0.000 0.897 38 E CA -0.425 55.960 56.400 -0.026 0.000 1.044 38 E CB 0.301 29.991 29.700 -0.016 0.000 1.416 38 E HN 0.532 nan 8.360 nan 0.000 0.513 39 K N 0.652 121.022 120.400 -0.050 0.000 2.332 39 K HA 0.324 4.644 4.320 0.000 0.000 0.246 39 K C -0.724 175.811 176.600 -0.108 0.000 1.066 39 K CA -0.067 56.217 56.287 -0.007 0.000 0.898 39 K CB 1.013 33.605 32.500 0.155 0.000 1.192 39 K HN 0.067 nan 8.250 nan 0.000 0.509 40 V N 1.460 121.383 119.914 0.015 0.000 4.036 40 V HA 0.025 4.145 4.120 0.000 0.000 0.235 40 V C -2.148 174.029 176.094 0.139 0.000 1.341 40 V CA -0.438 61.825 62.300 -0.063 0.000 1.102 40 V CB 0.834 32.470 31.823 -0.311 0.000 0.913 40 V HN 0.746 nan 8.190 nan 0.000 0.483 41 E N 4.608 125.065 120.200 0.428 0.000 2.092 41 E HA 0.336 4.686 4.350 0.000 0.000 0.271 41 E C -0.190 176.534 176.600 0.207 0.000 0.919 41 E CA -0.350 56.216 56.400 0.277 0.000 0.760 41 E CB 2.121 31.959 29.700 0.231 0.000 1.106 41 E HN 0.724 nan 8.360 nan 0.000 0.408 42 E N 4.063 124.321 120.200 0.097 0.000 2.325 42 E HA 0.032 4.383 4.350 0.000 0.000 0.295 42 E C 0.172 176.759 176.600 -0.021 0.000 1.461 42 E CA -0.213 56.230 56.400 0.071 0.000 1.698 42 E CB -0.093 29.659 29.700 0.086 0.000 1.496 42 E HN 0.471 nan 8.360 nan 0.000 0.474 43 L N 1.417 122.629 121.223 -0.018 0.000 2.772 43 L HA -0.117 4.223 4.340 0.000 0.000 0.243 43 L C 1.441 178.198 176.870 -0.188 0.000 1.187 43 L CA 1.336 56.125 54.840 -0.084 0.000 0.844 43 L CB -1.656 40.348 42.059 -0.091 0.000 0.985 43 L HN 0.570 nan 8.230 nan 0.000 0.459 44 G N -0.545 108.002 108.800 -0.422 0.000 2.564 44 G HA2 -0.375 3.585 3.960 0.000 0.000 0.309 44 G HA3 -0.375 3.585 3.960 0.000 0.000 0.309 44 G C 0.142 174.685 174.900 -0.596 0.000 1.320 44 G CA 0.170 44.657 45.100 -1.023 0.000 0.941 44 G HN 0.340 nan 8.290 nan 0.000 0.543 45 L N 0.182 121.293 121.223 -0.187 0.000 2.506 45 L HA 0.533 4.873 4.340 0.000 0.000 0.281 45 L C 0.900 177.816 176.870 0.077 0.000 1.228 45 L CA 0.268 55.201 54.840 0.155 0.000 0.850 45 L CB 0.142 42.364 42.059 0.270 0.000 1.110 45 L HN 0.757 nan 8.230 nan 0.000 0.496 46 R N 3.644 124.223 120.500 0.132 0.000 2.664 46 R HA 0.336 4.676 4.340 0.000 0.000 0.266 46 R C -1.287 175.047 176.300 0.056 0.000 1.046 46 R CA -1.067 55.040 56.100 0.013 0.000 0.885 46 R CB 1.656 31.828 30.300 -0.214 0.000 1.254 46 R HN 0.624 nan 8.270 nan 0.000 0.465 47 R N 1.690 122.186 120.500 -0.008 0.000 2.389 47 R HA 0.327 4.667 4.340 0.000 0.000 0.295 47 R C -0.138 176.149 176.300 -0.023 0.000 1.075 47 R CA -0.088 56.013 56.100 0.000 0.000 1.005 47 R CB 0.567 30.859 30.300 -0.014 0.000 0.987 47 R HN 0.324 nan 8.270 nan 0.000 0.452 48 L N 1.565 122.780 121.223 -0.013 0.000 2.416 48 L HA 0.359 4.699 4.340 0.000 0.000 0.262 48 L C 1.231 178.041 176.870 -0.100 0.000 1.093 48 L CA -0.336 54.460 54.840 -0.074 0.000 0.801 48 L CB 1.302 43.288 42.059 -0.121 0.000 1.191 48 L HN 0.737 nan 8.230 nan 0.000 0.459 49 A N 0.907 123.633 122.820 -0.157 0.000 1.935 49 A HA 0.038 4.358 4.320 0.000 0.000 0.214 49 A C 0.264 177.858 177.584 0.016 0.000 1.178 49 A CA 0.891 52.896 52.037 -0.052 0.000 0.640 49 A CB -0.134 18.872 19.000 0.010 0.000 0.825 49 A HN 0.667 nan 8.150 nan 0.000 0.447 50 Y N -1.999 118.325 120.300 0.040 0.000 2.442 50 Y HA 0.655 5.205 4.550 0.000 0.000 0.344 50 Y C -2.874 173.050 175.900 0.039 0.000 0.976 50 Y CA -3.562 54.558 58.100 0.034 0.000 1.040 50 Y CB 0.669 39.147 38.460 0.029 0.000 1.228 50 Y HN -0.084 nan 8.280 nan 0.000 0.451 51 P HA 0.055 nan 4.420 nan 0.000 0.257 51 P C -0.250 177.141 177.300 0.153 0.000 1.269 51 P CA 0.647 63.812 63.100 0.109 0.000 1.122 51 P CB 0.266 32.022 31.700 0.094 0.000 1.285 52 I N 2.535 123.156 120.570 0.085 0.000 2.471 52 I HA 0.084 4.254 4.170 0.000 0.000 0.286 52 I C 1.098 177.254 176.117 0.066 0.000 1.079 52 I CA -0.030 61.336 61.300 0.110 0.000 1.398 52 I CB 0.438 38.465 38.000 0.045 0.000 1.403 52 I HN 0.443 nan 8.210 nan 0.000 0.530 53 A N 6.064 128.925 122.820 0.068 0.000 2.704 53 A HA -0.280 4.040 4.320 0.000 0.000 0.299 53 A C 1.294 178.900 177.584 0.036 0.000 1.507 53 A CA 1.283 53.346 52.037 0.042 0.000 0.776 53 A CB -1.220 17.796 19.000 0.026 0.000 1.027 53 A HN 0.890 nan 8.150 nan 0.000 0.475 54 K N -2.304 118.123 120.400 0.045 0.000 3.483 54 K HA -0.187 4.133 4.320 0.000 0.000 0.288 54 K C -0.311 176.310 176.600 0.034 0.000 0.894 54 K CA 1.790 58.099 56.287 0.037 0.000 1.245 54 K CB -1.927 30.590 32.500 0.028 0.000 1.368 54 K HN 0.853 nan 8.250 nan 0.000 0.477 55 D N 2.730 123.148 120.400 0.031 0.000 2.316 55 D HA 0.130 4.770 4.640 0.000 0.000 0.245 55 D C -1.415 174.901 176.300 0.027 0.000 1.171 55 D CA -1.295 52.722 54.000 0.028 0.000 0.856 55 D CB 1.179 41.995 40.800 0.026 0.000 1.090 55 D HN 0.049 nan 8.370 nan 0.000 0.476 56 P HA -0.059 nan 4.420 nan 0.000 0.247 56 P C -0.184 177.131 177.300 0.026 0.000 1.225 56 P CA 0.543 63.655 63.100 0.020 0.000 0.768 56 P CB 0.713 32.426 31.700 0.022 0.000 1.020 57 Q N -1.016 118.810 119.800 0.044 0.000 2.495 57 Q HA 0.725 5.065 4.340 0.000 0.000 0.287 57 Q C -0.488 175.569 176.000 0.094 0.000 1.078 57 Q CA -0.939 54.913 55.803 0.082 0.000 0.793 57 Q CB 2.602 31.390 28.738 0.084 0.000 1.459 57 Q HN -0.023 nan 8.270 nan 0.000 0.422 58 G N 0.220 109.121 108.800 0.169 0.000 2.759 58 G HA2 0.357 4.318 3.960 0.000 0.000 0.297 58 G HA3 0.357 4.318 3.960 0.000 0.000 0.297 58 G C -2.337 172.664 174.900 0.168 0.000 1.434 58 G CA -0.456 44.688 45.100 0.074 0.000 0.980 58 G HN 0.444 nan 8.290 nan 0.000 0.531 59 Y N 2.242 122.529 120.300 -0.022 0.000 2.504 59 Y HA 0.584 5.134 4.550 0.000 0.000 0.351 59 Y C -0.447 175.460 175.900 0.012 0.000 0.988 59 Y CA -0.809 57.335 58.100 0.073 0.000 1.239 59 Y CB 0.053 38.540 38.460 0.045 0.000 1.128 59 Y HN 0.320 nan 8.280 nan 0.000 0.525 60 F N 5.491 125.309 119.950 -0.220 0.000 2.371 60 F HA 0.451 4.978 4.527 0.000 0.000 0.329 60 F C -0.349 175.405 175.800 -0.077 0.000 1.107 60 F CA -0.222 57.719 58.000 -0.097 0.000 1.137 60 F CB 0.630 39.583 39.000 -0.078 0.000 1.214 60 F HN 0.304 nan 8.300 nan 0.000 0.536 61 L N 0.283 121.675 121.223 0.283 0.000 2.218 61 L HA 0.630 4.970 4.340 0.000 0.000 0.243 61 L C -1.778 175.420 176.870 0.548 0.000 1.132 61 L CA -0.999 54.072 54.840 0.385 0.000 1.052 61 L CB 1.447 43.813 42.059 0.513 0.000 1.599 61 L HN 0.679 nan 8.230 nan 0.000 0.468 62 W N 0.723 122.287 121.300 0.441 0.000 4.661 62 W HA 0.270 4.930 4.660 0.000 0.000 0.239 62 W C -2.426 174.416 176.519 0.539 0.000 1.360 62 W CA -0.775 56.789 57.345 0.365 0.000 1.538 62 W CB -0.445 29.134 29.460 0.197 0.000 0.961 62 W HN 0.305 nan 8.180 nan 0.000 0.476 63 Y N 5.433 125.397 120.300 -0.559 0.000 2.345 63 Y HA 0.309 4.859 4.550 0.000 0.000 0.331 63 Y C 0.696 176.122 175.900 -0.790 0.000 0.959 63 Y CA -1.413 56.321 58.100 -0.611 0.000 1.204 63 Y CB 1.720 40.029 38.460 -0.251 0.000 1.135 63 Y HN 0.303 nan 8.280 nan 0.000 0.477 64 Q N 4.323 123.579 119.800 -0.906 0.000 2.304 64 Q HA 0.422 4.763 4.340 0.000 0.000 0.260 64 Q C -0.688 175.193 176.000 -0.199 0.000 0.965 64 Q CA -0.303 55.184 55.803 -0.527 0.000 0.898 64 Q CB 1.190 29.679 28.738 -0.415 0.000 1.196 64 Q HN 0.713 nan 8.270 nan 0.000 0.402 65 V N 0.605 120.478 119.914 -0.069 0.000 3.103 65 V HA 0.665 4.785 4.120 0.000 0.000 0.311 65 V C -1.593 174.527 176.094 0.045 0.000 1.322 65 V CA -0.876 61.427 62.300 0.006 0.000 1.063 65 V CB 2.152 34.002 31.823 0.044 0.000 1.090 65 V HN 0.906 nan 8.190 nan 0.000 0.462 66 E N 1.712 121.949 120.200 0.061 0.000 2.316 66 E HA 0.652 5.002 4.350 0.000 0.000 0.254 66 E C -0.962 175.698 176.600 0.101 0.000 0.902 66 E CA -0.649 55.787 56.400 0.060 0.000 0.801 66 E CB 1.437 31.149 29.700 0.020 0.000 1.270 66 E HN 0.929 nan 8.360 nan 0.000 0.414 67 M N 1.938 121.646 119.600 0.179 0.000 2.667 67 M HA 0.688 5.168 4.480 0.000 0.000 0.286 67 M C -2.737 173.668 176.300 0.174 0.000 1.270 67 M CA -2.471 52.923 55.300 0.156 0.000 0.826 67 M CB 2.270 34.950 32.600 0.133 0.000 1.743 67 M HN 0.029 nan 8.290 nan 0.000 0.460 68 P HA 0.019 nan 4.420 nan 0.000 0.270 68 P C 0.248 177.610 177.300 0.103 0.000 1.242 68 P CA 0.255 63.412 63.100 0.094 0.000 0.768 68 P CB 0.431 32.170 31.700 0.064 0.000 0.820 69 E N 4.664 124.952 120.200 0.147 0.000 2.147 69 E HA -0.267 4.083 4.350 0.000 0.000 0.199 69 E C 0.757 177.379 176.600 0.037 0.000 1.005 69 E CA 1.887 58.385 56.400 0.164 0.000 0.810 69 E CB -1.040 28.759 29.700 0.165 0.000 0.736 69 E HN 0.544 nan 8.360 nan 0.000 0.460 70 D N 0.691 121.102 120.400 0.019 0.000 2.350 70 D HA -0.154 4.486 4.640 0.000 0.000 0.216 70 D C 1.451 177.714 176.300 -0.061 0.000 0.968 70 D CA 0.474 54.465 54.000 -0.015 0.000 0.894 70 D CB -0.363 40.436 40.800 -0.001 0.000 0.909 70 D HN 0.242 nan 8.370 nan 0.000 0.520 71 R N 0.165 120.615 120.500 -0.085 0.000 2.472 71 R HA 0.154 4.494 4.340 0.000 0.000 0.279 71 R C 1.881 177.994 176.300 -0.312 0.000 0.953 71 R CA -0.136 55.858 56.100 -0.177 0.000 1.088 71 R CB 0.774 31.016 30.300 -0.095 0.000 1.197 71 R HN 0.013 nan 8.270 nan 0.000 0.536 72 V N 1.041 120.784 119.914 -0.286 0.000 2.358 72 V HA -0.234 3.886 4.120 0.000 0.000 0.246 72 V C 1.530 177.416 176.094 -0.347 0.000 1.047 72 V CA 1.875 63.938 62.300 -0.395 0.000 1.035 72 V CB -0.132 31.342 31.823 -0.582 0.000 0.658 72 V HN 0.361 nan 8.190 nan 0.000 0.452 73 N N 0.390 118.929 118.700 -0.268 0.000 2.142 73 N HA -0.142 4.598 4.740 0.000 0.000 0.186 73 N C 1.554 176.922 175.510 -0.237 0.000 1.023 73 N CA 1.819 54.742 53.050 -0.211 0.000 0.852 73 N CB -0.476 37.925 38.487 -0.145 0.000 0.998 73 N HN 0.591 nan 8.380 nan 0.000 0.424 74 D N 1.033 121.250 120.400 -0.306 0.000 2.144 74 D HA -0.140 4.500 4.640 0.000 0.000 0.199 74 D C 2.088 178.107 176.300 -0.468 0.000 0.984 74 D CA 0.472 54.264 54.000 -0.348 0.000 0.834 74 D CB -0.109 40.448 40.800 -0.405 0.000 0.955 74 D HN 0.171 nan 8.370 nan 0.000 0.465 75 L N 1.382 122.207 121.223 -0.662 0.000 1.988 75 L HA -0.074 4.266 4.340 0.000 0.000 0.207 75 L C 2.270 179.020 176.870 -0.200 0.000 1.071 75 L CA 2.041 56.592 54.840 -0.482 0.000 0.744 75 L CB -0.807 41.017 42.059 -0.393 0.000 0.893 75 L HN -0.039 nan 8.230 nan 0.000 0.433 76 A N -0.600 122.095 122.820 -0.208 0.000 2.148 76 A HA -0.282 4.038 4.320 0.000 0.000 0.222 76 A C 2.513 180.038 177.584 -0.099 0.000 1.161 76 A CA 2.073 54.024 52.037 -0.142 0.000 0.662 76 A CB -0.778 18.135 19.000 -0.146 0.000 0.799 76 A HN 0.592 nan 8.150 nan 0.000 0.466 77 R N -0.930 119.510 120.500 -0.100 0.000 2.075 77 R HA -0.051 4.289 4.340 0.000 0.000 0.220 77 R C 2.100 178.384 176.300 -0.027 0.000 1.118 77 R CA 1.231 57.295 56.100 -0.060 0.000 0.986 77 R CB -0.197 30.067 30.300 -0.060 0.000 0.884 77 R HN 0.476 nan 8.270 nan 0.000 0.439 78 E N 0.796 120.994 120.200 -0.003 0.000 2.209 78 E HA -0.133 4.217 4.350 0.000 0.000 0.196 78 E C 1.408 178.022 176.600 0.023 0.000 0.993 78 E CA 1.052 57.481 56.400 0.049 0.000 0.819 78 E CB -0.095 29.706 29.700 0.168 0.000 0.745 78 E HN 0.384 nan 8.360 nan 0.000 0.477 79 L N -0.478 120.741 121.223 -0.005 0.000 2.612 79 L HA 0.208 4.548 4.340 0.000 0.000 0.230 79 L C 2.017 178.867 176.870 -0.033 0.000 1.140 79 L CA 0.203 55.026 54.840 -0.028 0.000 0.896 79 L CB 0.000 42.021 42.059 -0.063 0.000 1.065 79 L HN -0.002 nan 8.230 nan 0.000 0.447 80 R N -0.657 119.828 120.500 -0.025 0.000 2.469 80 R HA 0.234 4.574 4.340 0.000 0.000 0.250 80 R C 1.959 178.250 176.300 -0.015 0.000 0.909 80 R CA -0.093 55.993 56.100 -0.024 0.000 1.050 80 R CB 0.504 30.787 30.300 -0.028 0.000 1.256 80 R HN 0.203 nan 8.270 nan 0.000 0.550 81 I N 1.289 121.854 120.570 -0.009 0.000 2.039 81 I HA -0.274 3.896 4.170 0.000 0.000 0.233 81 I C 0.420 176.533 176.117 -0.006 0.000 1.040 81 I CA 1.077 62.375 61.300 -0.005 0.000 1.308 81 I CB -0.370 37.631 38.000 0.001 0.000 1.035 81 I HN 0.009 nan 8.210 nan 0.000 0.392 82 R N 2.735 123.231 120.500 -0.005 0.000 2.560 82 R HA -0.147 4.193 4.340 0.000 0.000 0.296 82 R C 0.538 176.833 176.300 -0.008 0.000 0.873 82 R CA 0.408 56.504 56.100 -0.006 0.000 1.140 82 R CB -0.659 29.638 30.300 -0.005 0.000 0.875 82 R HN 0.367 nan 8.270 nan 0.000 0.419 83 D N 1.943 122.340 120.400 -0.006 0.000 2.271 83 D HA -0.143 4.497 4.640 0.000 0.000 0.207 83 D C 1.077 177.372 176.300 -0.008 0.000 0.983 83 D CA 1.104 55.101 54.000 -0.006 0.000 0.878 83 D CB 0.167 40.964 40.800 -0.005 0.000 0.920 83 D HN 0.463 nan 8.370 nan 0.000 0.479 84 N N -0.031 118.663 118.700 -0.009 0.000 2.354 84 N HA -0.043 4.697 4.740 0.000 0.000 0.179 84 N C 0.199 175.701 175.510 -0.013 0.000 1.021 84 N CA 0.176 53.220 53.050 -0.011 0.000 0.887 84 N CB 0.648 39.128 38.487 -0.011 0.000 0.974 84 N HN 0.055 nan 8.380 nan 0.000 0.437 85 V N 2.714 122.619 119.914 -0.015 0.000 2.370 85 V HA 0.149 4.270 4.120 0.000 0.000 0.257 85 V C 1.296 177.373 176.094 -0.029 0.000 1.064 85 V CA 0.022 62.308 62.300 -0.024 0.000 0.975 85 V CB 0.494 32.302 31.823 -0.025 0.000 1.067 85 V HN 0.089 nan 8.190 nan 0.000 0.485 86 R N 3.166 123.642 120.500 -0.040 0.000 2.317 86 R HA 0.291 4.631 4.340 0.000 0.000 0.208 86 R C 0.424 176.700 176.300 -0.039 0.000 0.914 86 R CA 0.079 56.157 56.100 -0.036 0.000 1.060 86 R CB 0.355 30.632 30.300 -0.038 0.000 1.015 86 R HN 0.512 nan 8.270 nan 0.000 0.498 87 R N -0.581 119.885 120.500 -0.056 0.000 2.728 87 R HA 0.444 4.784 4.340 0.000 0.000 0.274 87 R C -1.700 174.570 176.300 -0.051 0.000 1.032 87 R CA -0.705 55.368 56.100 -0.046 0.000 0.866 87 R CB 2.189 32.452 30.300 -0.060 0.000 1.263 87 R HN -0.163 nan 8.270 nan 0.000 0.475 88 V N 1.425 121.319 119.914 -0.033 0.000 3.023 88 V HA 0.442 4.563 4.120 0.000 0.000 0.294 88 V C -0.573 175.512 176.094 -0.015 0.000 1.324 88 V CA -0.601 61.675 62.300 -0.040 0.000 0.979 88 V CB 2.344 34.133 31.823 -0.058 0.000 1.093 88 V HN 0.843 nan 8.190 nan 0.000 0.434 89 M N 3.731 123.330 119.600 -0.001 0.000 4.045 89 M HA 0.345 4.826 4.480 0.000 0.000 0.498 89 M C -0.862 175.454 176.300 0.028 0.000 1.896 89 M CA -0.103 55.211 55.300 0.024 0.000 0.626 89 M CB 0.841 33.480 32.600 0.065 0.000 1.458 89 M HN 0.479 nan 8.290 nan 0.000 0.556 90 V N 1.676 121.577 119.914 -0.022 0.000 2.717 90 V HA -0.058 4.062 4.120 0.000 0.000 0.302 90 V C 0.121 176.233 176.094 0.030 0.000 1.097 90 V CA 0.581 62.861 62.300 -0.033 0.000 1.262 90 V CB -0.128 31.610 31.823 -0.142 0.000 0.846 90 V HN 0.342 nan 8.190 nan 0.000 0.485 91 V N 4.920 124.907 119.914 0.121 0.000 2.962 91 V HA 0.408 4.528 4.120 0.000 0.000 0.313 91 V C 0.007 176.280 176.094 0.299 0.000 1.099 91 V CA -1.287 61.118 62.300 0.175 0.000 0.971 91 V CB 2.230 34.142 31.823 0.148 0.000 1.028 91 V HN 0.870 nan 8.190 nan 0.000 0.430 92 K N 1.774 122.340 120.400 0.276 0.000 2.322 92 K HA 0.342 4.662 4.320 0.000 0.000 0.283 92 K C 0.180 176.815 176.600 0.060 0.000 1.042 92 K CA 0.005 56.383 56.287 0.151 0.000 0.958 92 K CB 0.686 33.235 32.500 0.082 0.000 0.984 92 K HN 0.762 nan 8.250 nan 0.000 0.473 93 S N 2.999 118.693 115.700 -0.008 0.000 2.572 93 S HA 0.069 4.539 4.470 0.000 0.000 0.279 93 S C -0.575 174.041 174.600 0.027 0.000 1.341 93 S CA -0.272 57.951 58.200 0.039 0.000 1.043 93 S CB 0.722 63.938 63.200 0.026 0.000 0.887 93 S HN 0.556 nan 8.310 nan 0.000 0.516 94 Q N 0.928 120.765 119.800 0.061 0.000 2.379 94 Q HA 0.262 4.602 4.340 0.000 0.000 0.278 94 Q C -1.312 174.730 176.000 0.070 0.000 1.068 94 Q CA -0.660 55.175 55.803 0.054 0.000 0.816 94 Q CB 2.131 30.902 28.738 0.054 0.000 1.387 94 Q HN 0.599 nan 8.270 nan 0.000 0.413 95 E N 2.692 122.932 120.200 0.067 0.000 2.104 95 E HA 0.172 4.522 4.350 0.000 0.000 0.278 95 E C -2.218 174.442 176.600 0.099 0.000 1.127 95 E CA -1.592 54.851 56.400 0.072 0.000 0.897 95 E CB -0.213 29.524 29.700 0.062 0.000 1.043 95 E HN 0.221 nan 8.360 nan 0.000 0.410 96 P HA -0.188 nan 4.420 nan 0.000 0.258 96 P C -1.138 176.236 177.300 0.124 0.000 1.136 96 P CA 0.700 63.855 63.100 0.092 0.000 0.761 96 P CB 0.079 31.806 31.700 0.044 0.000 0.724 97 F N 5.062 125.014 119.950 0.004 0.000 2.334 97 F HA 0.339 4.866 4.527 0.000 0.000 0.367 97 F C -0.439 175.360 175.800 -0.001 0.000 1.115 97 F CA -0.830 57.171 58.000 0.003 0.000 1.116 97 F CB 0.269 39.272 39.000 0.005 0.000 1.230 97 F HN 0.050 nan 8.300 nan 0.000 0.484 98 L N 5.680 126.715 121.223 -0.313 0.000 2.357 98 L HA 0.693 5.033 4.340 0.000 0.000 0.273 98 L C 0.074 176.789 176.870 -0.259 0.000 1.080 98 L CA -0.426 54.289 54.840 -0.208 0.000 0.803 98 L CB 1.154 43.120 42.059 -0.156 0.000 1.174 98 L HN 0.649 nan 8.230 nan 0.000 0.443 99 A N 1.890 124.647 122.820 -0.106 0.000 2.342 99 A HA 0.623 4.943 4.320 0.000 0.000 0.323 99 A C 0.082 177.632 177.584 -0.056 0.000 1.125 99 A CA -0.486 51.512 52.037 -0.065 0.000 0.785 99 A CB 0.251 19.256 19.000 0.008 0.000 1.221 99 A HN 0.909 nan 8.150 nan 0.000 0.463 100 N N -0.518 118.150 118.700 -0.053 0.000 2.814 100 N HA -0.148 4.592 4.740 0.000 0.000 0.247 100 N C 0.355 175.833 175.510 -0.053 0.000 1.089 100 N CA 0.067 53.092 53.050 -0.042 0.000 0.682 100 N CB -1.055 37.416 38.487 -0.028 0.000 0.970 100 N HN 1.160 nan 8.380 nan 0.000 0.554 101 A N 0.000 122.776 122.820 -0.073 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 101 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486