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 3kiq_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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 R N 0.192 120.654 120.500 -0.063 0.000 2.739 2 R HA 0.617 4.957 4.340 0.000 0.000 0.271 2 R C -0.746 175.273 176.300 -0.467 0.000 1.010 2 R CA -1.050 54.877 56.100 -0.288 0.000 0.897 2 R CB 3.145 33.188 30.300 -0.428 0.000 1.236 2 R HN 0.623 nan 8.270 nan 0.000 0.466 3 R N 2.009 122.254 120.500 -0.426 0.000 2.248 3 R HA 0.230 4.570 4.340 0.000 0.000 0.328 3 R C -1.197 174.843 176.300 -0.435 0.000 1.067 3 R CA 0.238 56.157 56.100 -0.301 0.000 0.924 3 R CB 0.344 30.561 30.300 -0.139 0.000 1.013 3 R HN 0.444 nan 8.270 nan 0.000 0.454 4 Y N 1.356 121.650 120.300 -0.009 0.000 2.485 4 Y HA 0.242 4.792 4.550 0.000 0.000 0.345 4 Y C -0.133 175.743 175.900 -0.040 0.000 0.998 4 Y CA -0.958 57.134 58.100 -0.013 0.000 1.059 4 Y CB 2.188 40.630 38.460 -0.030 0.000 1.234 4 Y HN 0.495 nan 8.280 nan 0.000 0.461 5 E N 1.796 122.100 120.200 0.173 0.000 2.561 5 E HA 0.270 4.620 4.350 0.000 0.000 0.225 5 E C -1.105 175.522 176.600 0.046 0.000 1.035 5 E CA -0.350 56.101 56.400 0.085 0.000 0.904 5 E CB 0.770 30.688 29.700 0.364 0.000 1.291 5 E HN 0.340 nan 8.360 nan 0.000 0.444 6 V N 3.356 123.221 119.914 -0.082 0.000 2.415 6 V HA -0.083 4.037 4.120 0.000 0.000 0.252 6 V C 0.540 176.580 176.094 -0.090 0.000 1.043 6 V CA 0.433 62.665 62.300 -0.114 0.000 1.149 6 V CB -1.165 30.523 31.823 -0.225 0.000 1.143 6 V HN 0.512 nan 8.190 nan 0.000 0.478 7 N N 4.909 123.644 118.700 0.058 0.000 2.408 7 N HA 0.732 5.472 4.740 0.000 0.000 0.260 7 N C -0.610 174.907 175.510 0.012 0.000 1.242 7 N CA -0.668 52.469 53.050 0.145 0.000 0.959 7 N CB 1.467 40.087 38.487 0.222 0.000 1.201 7 N HN 0.426 nan 8.380 nan 0.000 0.511 8 I N 0.766 121.352 120.570 0.027 0.000 2.741 8 I HA 0.112 4.282 4.170 0.000 0.000 0.288 8 I C -1.402 174.649 176.117 -0.109 0.000 1.482 8 I CA -0.666 60.603 61.300 -0.051 0.000 1.050 8 I CB 2.175 40.128 38.000 -0.078 0.000 1.388 8 I HN 0.157 nan 8.210 nan 0.000 0.428 9 V N 6.396 126.192 119.914 -0.196 0.000 2.495 9 V HA 0.561 4.681 4.120 0.000 0.000 0.298 9 V C -0.362 175.636 176.094 -0.159 0.000 1.031 9 V CA -0.450 61.632 62.300 -0.363 0.000 0.871 9 V CB 1.902 33.387 31.823 -0.565 0.000 0.988 9 V HN 0.385 nan 8.190 nan 0.000 0.432 10 L N 2.647 123.829 121.223 -0.068 0.000 2.271 10 L HA 0.557 4.897 4.340 0.000 0.000 0.265 10 L C 0.545 177.425 176.870 0.017 0.000 1.013 10 L CA -0.742 54.103 54.840 0.008 0.000 0.820 10 L CB 0.780 42.883 42.059 0.073 0.000 1.352 10 L HN 0.475 nan 8.230 nan 0.000 0.443 11 N N 2.830 121.534 118.700 0.006 0.000 2.394 11 N HA -0.028 4.712 4.740 0.000 0.000 0.277 11 N C -1.665 173.858 175.510 0.021 0.000 1.346 11 N CA -0.687 52.365 53.050 0.003 0.000 0.910 11 N CB 0.722 39.202 38.487 -0.011 0.000 1.201 11 N HN 0.360 nan 8.380 nan 0.000 0.488 12 P HA -0.108 nan 4.420 nan 0.000 0.220 12 P C -0.345 176.981 177.300 0.043 0.000 1.148 12 P CA 1.040 64.188 63.100 0.079 0.000 0.803 12 P CB 0.421 32.168 31.700 0.078 0.000 0.782 13 N N 0.504 119.214 118.700 0.016 0.000 3.112 13 N HA 0.312 5.052 4.740 0.000 0.000 0.270 13 N C -0.331 175.168 175.510 -0.017 0.000 1.385 13 N CA -0.067 52.985 53.050 0.003 0.000 0.986 13 N CB 0.692 39.184 38.487 0.008 0.000 1.261 13 N HN 0.202 nan 8.380 nan 0.000 0.495 14 L N 0.240 121.438 121.223 -0.041 0.000 2.309 14 L HA 0.442 4.782 4.340 0.000 0.000 0.261 14 L C -0.185 176.647 176.870 -0.065 0.000 1.021 14 L CA -1.236 53.570 54.840 -0.057 0.000 0.823 14 L CB 1.832 43.840 42.059 -0.085 0.000 1.366 14 L HN 0.225 nan 8.230 nan 0.000 0.423 15 D N -0.454 119.913 120.400 -0.054 0.000 2.313 15 D HA 0.058 4.698 4.640 0.000 0.000 0.247 15 D C 0.723 176.981 176.300 -0.070 0.000 1.094 15 D CA -0.647 53.324 54.000 -0.049 0.000 0.925 15 D CB 0.699 41.479 40.800 -0.032 0.000 1.188 15 D HN 0.460 nan 8.370 nan 0.000 0.430 16 Q N 1.350 121.112 119.800 -0.063 0.000 2.368 16 Q HA -0.159 4.181 4.340 0.000 0.000 0.210 16 Q C 1.152 177.118 176.000 -0.057 0.000 0.982 16 Q CA 1.139 56.899 55.803 -0.072 0.000 0.884 16 Q CB -0.816 27.895 28.738 -0.045 0.000 0.933 16 Q HN 0.449 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 -0.165 4.305 4.470 0.000 0.000 0.216 17 S C 2.003 176.583 174.600 -0.034 0.000 1.032 17 S CA 1.448 59.630 58.200 -0.031 0.000 1.000 17 S CB -0.205 62.981 63.200 -0.023 0.000 0.928 17 S HN 0.495 nan 8.310 nan 0.000 0.434 18 Q N 0.728 120.505 119.800 -0.039 0.000 2.050 18 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 18 Q C 2.222 178.193 176.000 -0.048 0.000 0.980 18 Q CA 1.040 56.821 55.803 -0.038 0.000 0.840 18 Q CB -0.405 28.310 28.738 -0.038 0.000 0.898 18 Q HN 0.401 nan 8.270 nan 0.000 0.424 19 L N 0.116 121.290 121.223 -0.082 0.000 2.351 19 L HA -0.228 4.112 4.340 0.000 0.000 0.220 19 L C 1.922 178.753 176.870 -0.065 0.000 1.127 19 L CA 0.895 55.663 54.840 -0.120 0.000 0.786 19 L CB -0.142 41.772 42.059 -0.242 0.000 0.914 19 L HN 0.238 nan 8.230 nan 0.000 0.443 20 A N -1.316 121.480 122.820 -0.041 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 0.237 52.267 52.037 -0.013 0.000 0.698 20 A CB -0.179 18.813 19.000 -0.013 0.000 0.842 20 A HN 0.279 nan 8.150 nan 0.000 0.458 21 L N 0.273 121.491 121.223 -0.009 0.000 2.027 21 L HA -0.110 4.230 4.340 0.000 0.000 0.206 21 L C 2.479 179.352 176.870 0.005 0.000 1.074 21 L CA 1.680 56.518 54.840 -0.003 0.000 0.745 21 L CB -1.387 40.666 42.059 -0.009 0.000 0.898 21 L HN 0.405 nan 8.230 nan 0.000 0.433 22 E N 0.025 120.227 120.200 0.003 0.000 2.028 22 E HA -0.217 4.133 4.350 0.000 0.000 0.190 22 E C 2.051 178.675 176.600 0.041 0.000 0.984 22 E CA 0.684 57.092 56.400 0.014 0.000 0.800 22 E CB -0.190 29.513 29.700 0.006 0.000 0.758 22 E HN 0.353 nan 8.360 nan 0.000 0.448 23 K N 1.041 121.473 120.400 0.053 0.000 2.442 23 K HA -0.172 4.148 4.320 0.000 0.000 0.199 23 K C 1.949 178.605 176.600 0.094 0.000 1.044 23 K CA 1.023 57.372 56.287 0.104 0.000 0.941 23 K CB 0.201 32.761 32.500 0.100 0.000 0.759 23 K HN 0.042 nan 8.250 nan 0.000 0.472 24 E N 0.618 120.852 120.200 0.055 0.000 2.099 24 E HA -0.102 4.248 4.350 0.000 0.000 0.191 24 E C 1.903 178.528 176.600 0.041 0.000 0.962 24 E CA 0.299 56.726 56.400 0.044 0.000 0.826 24 E CB 0.085 29.799 29.700 0.023 0.000 0.788 24 E HN 0.179 nan 8.360 nan 0.000 0.461 25 I N 2.144 122.732 120.570 0.030 0.000 2.208 25 I HA -0.273 3.897 4.170 0.000 0.000 0.245 25 I C 2.600 178.734 176.117 0.027 0.000 1.097 25 I CA 0.994 62.305 61.300 0.019 0.000 1.363 25 I CB -0.872 37.134 38.000 0.011 0.000 1.051 25 I HN 0.204 nan 8.210 nan 0.000 0.413 26 I N 0.336 120.933 120.570 0.045 0.000 2.163 26 I HA -0.349 3.821 4.170 0.000 0.000 0.243 26 I C 2.663 178.824 176.117 0.074 0.000 1.085 26 I CA 1.252 62.579 61.300 0.044 0.000 1.347 26 I CB -0.506 37.534 38.000 0.067 0.000 1.044 26 I HN 0.323 nan 8.210 nan 0.000 0.408 27 Q N 0.773 120.638 119.800 0.108 0.000 2.030 27 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 27 Q C 2.304 178.333 176.000 0.048 0.000 0.986 27 Q CA 1.689 57.553 55.803 0.102 0.000 0.843 27 Q CB -0.592 28.193 28.738 0.078 0.000 0.904 27 Q HN 0.530 nan 8.270 nan 0.000 0.420 28 R N 0.508 121.021 120.500 0.021 0.000 2.115 28 R HA -0.198 4.142 4.340 0.000 0.000 0.239 28 R C 2.398 178.676 176.300 -0.037 0.000 1.133 28 R CA 1.554 57.646 56.100 -0.013 0.000 0.935 28 R CB -0.708 29.579 30.300 -0.022 0.000 0.853 28 R HN 0.325 nan 8.270 nan 0.000 0.433 29 A N 1.487 124.295 122.820 -0.021 0.000 1.859 29 A HA -0.260 4.060 4.320 0.000 0.000 0.218 29 A C 2.208 179.803 177.584 0.019 0.000 1.242 29 A CA 2.025 54.053 52.037 -0.015 0.000 0.661 29 A CB -1.164 17.866 19.000 0.050 0.000 0.842 29 A HN 0.287 nan 8.150 nan 0.000 0.455 30 L N -1.039 120.223 121.223 0.063 0.000 2.030 30 L HA -0.354 3.986 4.340 0.000 0.000 0.222 30 L C 2.772 179.681 176.870 0.065 0.000 1.082 30 L CA 2.415 57.305 54.840 0.083 0.000 0.785 30 L CB -0.865 41.241 42.059 0.078 0.000 0.895 30 L HN 0.680 nan 8.230 nan 0.000 0.439 31 E N 0.487 120.701 120.200 0.024 0.000 2.077 31 E HA -0.228 4.122 4.350 0.000 0.000 0.193 31 E C 1.908 178.481 176.600 -0.044 0.000 0.989 31 E CA 1.460 57.861 56.400 0.002 0.000 0.800 31 E CB -0.084 29.612 29.700 -0.006 0.000 0.746 31 E HN 0.563 nan 8.360 nan 0.000 0.452 32 N N -0.916 117.704 118.700 -0.133 0.000 2.272 32 N HA -0.176 4.564 4.740 0.000 0.000 0.185 32 N C 0.599 175.918 175.510 -0.319 0.000 1.014 32 N CA 0.755 53.644 53.050 -0.268 0.000 0.870 32 N CB -0.033 38.196 38.487 -0.430 0.000 0.975 32 N HN 0.272 nan 8.380 nan 0.000 0.433 33 Y N -0.316 119.977 120.300 -0.012 0.000 2.625 33 Y HA 0.229 4.779 4.550 0.000 0.000 0.285 33 Y C 1.455 177.352 175.900 -0.006 0.000 1.168 33 Y CA -0.442 57.648 58.100 -0.015 0.000 1.250 33 Y CB 0.619 39.061 38.460 -0.030 0.000 1.130 33 Y HN 0.023 nan 8.280 nan 0.000 0.526 34 G N 0.349 109.208 108.800 0.098 0.000 2.155 34 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 34 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 34 G C 0.450 175.396 174.900 0.076 0.000 0.983 34 G CA 0.072 45.217 45.100 0.074 0.000 0.676 34 G HN 0.606 nan 8.290 nan 0.000 0.528 35 A N -0.533 122.340 122.820 0.088 0.000 2.327 35 A HA 0.795 5.115 4.320 0.000 0.000 0.255 35 A C 0.757 178.376 177.584 0.058 0.000 1.099 35 A CA 0.591 52.675 52.037 0.079 0.000 0.801 35 A CB 0.546 19.596 19.000 0.084 0.000 1.062 35 A HN 0.891 nan 8.150 nan 0.000 0.496 36 R N 0.511 121.044 120.500 0.054 0.000 2.533 36 R HA 0.499 4.839 4.340 0.000 0.000 0.288 36 R C -1.997 174.323 176.300 0.033 0.000 1.039 36 R CA -0.441 55.681 56.100 0.038 0.000 0.909 36 R CB 1.732 32.050 30.300 0.030 0.000 1.195 36 R HN 0.541 nan 8.270 nan 0.000 0.438 37 V N 4.404 124.335 119.914 0.028 0.000 2.465 37 V HA 0.229 4.349 4.120 0.000 0.000 0.279 37 V C 0.686 176.771 176.094 -0.014 0.000 1.045 37 V CA -0.242 62.066 62.300 0.012 0.000 0.938 37 V CB 1.499 33.333 31.823 0.019 0.000 0.986 37 V HN 0.880 nan 8.190 nan 0.000 0.467 38 E N 2.770 122.950 120.200 -0.034 0.000 2.275 38 E HA 0.225 4.575 4.350 0.000 0.000 0.239 38 E C 0.520 177.097 176.600 -0.038 0.000 0.897 38 E CA -0.443 55.942 56.400 -0.025 0.000 1.044 38 E CB 0.306 29.997 29.700 -0.015 0.000 1.416 38 E HN 0.531 nan 8.360 nan 0.000 0.513 39 K N 0.654 121.024 120.400 -0.050 0.000 2.332 39 K HA 0.323 4.643 4.320 0.000 0.000 0.246 39 K C -0.735 175.800 176.600 -0.108 0.000 1.066 39 K CA -0.065 56.218 56.287 -0.007 0.000 0.898 39 K CB 1.016 33.609 32.500 0.156 0.000 1.192 39 K HN 0.068 nan 8.250 nan 0.000 0.509 40 V N 1.493 121.416 119.914 0.015 0.000 4.036 40 V HA 0.027 4.147 4.120 0.000 0.000 0.235 40 V C -2.137 174.041 176.094 0.140 0.000 1.341 40 V CA -0.439 61.825 62.300 -0.060 0.000 1.102 40 V CB 0.846 32.483 31.823 -0.310 0.000 0.913 40 V HN 0.745 nan 8.190 nan 0.000 0.483 41 E N 4.585 125.042 120.200 0.428 0.000 2.092 41 E HA 0.336 4.686 4.350 0.000 0.000 0.271 41 E C -0.186 176.536 176.600 0.204 0.000 0.919 41 E CA -0.345 56.220 56.400 0.275 0.000 0.760 41 E CB 2.119 31.957 29.700 0.229 0.000 1.106 41 E HN 0.722 nan 8.360 nan 0.000 0.408 42 E N 4.051 124.308 120.200 0.095 0.000 2.325 42 E HA 0.034 4.384 4.350 0.000 0.000 0.295 42 E C 0.184 176.771 176.600 -0.022 0.000 1.461 42 E CA -0.209 56.231 56.400 0.067 0.000 1.698 42 E CB -0.094 29.655 29.700 0.081 0.000 1.496 42 E HN 0.473 nan 8.360 nan 0.000 0.474 43 L N 1.375 122.587 121.223 -0.018 0.000 2.772 43 L HA -0.125 4.215 4.340 0.000 0.000 0.243 43 L C 1.445 178.206 176.870 -0.181 0.000 1.187 43 L CA 1.358 56.150 54.840 -0.081 0.000 0.844 43 L CB -1.643 40.364 42.059 -0.087 0.000 0.985 43 L HN 0.572 nan 8.230 nan 0.000 0.459 44 G N -0.552 107.999 108.800 -0.414 0.000 2.574 44 G HA2 -0.376 3.584 3.960 0.000 0.000 0.295 44 G HA3 -0.376 3.584 3.960 0.000 0.000 0.295 44 G C 0.135 174.683 174.900 -0.587 0.000 1.300 44 G CA 0.168 44.665 45.100 -1.004 0.000 0.944 44 G HN 0.341 nan 8.290 nan 0.000 0.551 45 L N 0.186 121.306 121.223 -0.172 0.000 2.506 45 L HA 0.534 4.874 4.340 0.000 0.000 0.281 45 L C 0.898 177.817 176.870 0.083 0.000 1.228 45 L CA 0.278 55.214 54.840 0.160 0.000 0.850 45 L CB 0.144 42.367 42.059 0.272 0.000 1.110 45 L HN 0.759 nan 8.230 nan 0.000 0.496 46 R N 3.624 124.207 120.500 0.139 0.000 2.634 46 R HA 0.330 4.670 4.340 0.000 0.000 0.263 46 R C -1.283 175.052 176.300 0.059 0.000 1.060 46 R CA -1.065 55.046 56.100 0.019 0.000 0.898 46 R CB 1.637 31.815 30.300 -0.203 0.000 1.253 46 R HN 0.625 nan 8.270 nan 0.000 0.461 47 R N 1.730 122.226 120.500 -0.006 0.000 2.389 47 R HA 0.315 4.655 4.340 0.000 0.000 0.295 47 R C -0.121 176.165 176.300 -0.024 0.000 1.075 47 R CA -0.060 56.040 56.100 0.000 0.000 1.005 47 R CB 0.546 30.838 30.300 -0.014 0.000 0.987 47 R HN 0.323 nan 8.270 nan 0.000 0.452 48 L N 1.569 122.784 121.223 -0.015 0.000 2.416 48 L HA 0.355 4.695 4.340 0.000 0.000 0.262 48 L C 1.233 178.042 176.870 -0.101 0.000 1.093 48 L CA -0.336 54.458 54.840 -0.077 0.000 0.801 48 L CB 1.282 43.266 42.059 -0.126 0.000 1.191 48 L HN 0.735 nan 8.230 nan 0.000 0.459 49 A N 0.888 123.615 122.820 -0.156 0.000 1.935 49 A HA 0.046 4.366 4.320 0.000 0.000 0.214 49 A C 0.253 177.852 177.584 0.024 0.000 1.178 49 A CA 0.855 52.863 52.037 -0.048 0.000 0.640 49 A CB -0.119 18.890 19.000 0.015 0.000 0.825 49 A HN 0.669 nan 8.150 nan 0.000 0.447 50 Y N -2.064 118.260 120.300 0.040 0.000 2.442 50 Y HA 0.654 5.204 4.550 0.000 0.000 0.344 50 Y C -2.888 173.036 175.900 0.039 0.000 0.976 50 Y CA -3.529 54.592 58.100 0.034 0.000 1.040 50 Y CB 0.685 39.162 38.460 0.029 0.000 1.228 50 Y HN -0.088 nan 8.280 nan 0.000 0.451 51 P HA 0.053 nan 4.420 nan 0.000 0.257 51 P C -0.247 177.145 177.300 0.153 0.000 1.269 51 P CA 0.658 63.824 63.100 0.111 0.000 1.122 51 P CB 0.251 32.009 31.700 0.096 0.000 1.285 52 I N 2.517 123.137 120.570 0.083 0.000 2.471 52 I HA 0.085 4.255 4.170 0.000 0.000 0.286 52 I C 1.104 177.261 176.117 0.067 0.000 1.079 52 I CA -0.032 61.334 61.300 0.109 0.000 1.398 52 I CB 0.435 38.461 38.000 0.042 0.000 1.403 52 I HN 0.439 nan 8.210 nan 0.000 0.530 53 A N 6.034 128.896 122.820 0.070 0.000 2.748 53 A HA -0.282 4.038 4.320 0.000 0.000 0.297 53 A C 1.295 178.901 177.584 0.037 0.000 1.508 53 A CA 1.301 53.364 52.037 0.043 0.000 0.799 53 A CB -1.220 17.796 19.000 0.027 0.000 1.011 53 A HN 0.891 nan 8.150 nan 0.000 0.500 54 K N -2.344 118.083 120.400 0.045 0.000 3.483 54 K HA -0.184 4.136 4.320 0.000 0.000 0.288 54 K C -0.314 176.307 176.600 0.034 0.000 0.894 54 K CA 1.776 58.086 56.287 0.038 0.000 1.245 54 K CB -1.943 30.574 32.500 0.028 0.000 1.368 54 K HN 0.851 nan 8.250 nan 0.000 0.477 55 D N 2.787 123.206 120.400 0.031 0.000 2.316 55 D HA 0.130 4.770 4.640 0.000 0.000 0.245 55 D C -1.420 174.896 176.300 0.027 0.000 1.171 55 D CA -1.275 52.742 54.000 0.028 0.000 0.856 55 D CB 1.182 41.997 40.800 0.025 0.000 1.090 55 D HN 0.052 nan 8.370 nan 0.000 0.476 56 P HA -0.053 nan 4.420 nan 0.000 0.247 56 P C -0.194 177.122 177.300 0.026 0.000 1.225 56 P CA 0.527 63.639 63.100 0.020 0.000 0.768 56 P CB 0.716 32.430 31.700 0.022 0.000 1.020 57 Q N -1.011 118.815 119.800 0.043 0.000 2.495 57 Q HA 0.725 5.065 4.340 0.000 0.000 0.287 57 Q C -0.494 175.562 176.000 0.093 0.000 1.078 57 Q CA -0.938 54.914 55.803 0.081 0.000 0.793 57 Q CB 2.605 31.393 28.738 0.083 0.000 1.459 57 Q HN -0.021 nan 8.270 nan 0.000 0.422 58 G N 0.198 109.097 108.800 0.165 0.000 2.759 58 G HA2 0.361 4.321 3.960 0.000 0.000 0.297 58 G HA3 0.361 4.321 3.960 0.000 0.000 0.297 58 G C -2.342 172.653 174.900 0.158 0.000 1.434 58 G CA -0.458 44.683 45.100 0.069 0.000 0.980 58 G HN 0.441 nan 8.290 nan 0.000 0.531 59 Y N 2.152 122.432 120.300 -0.032 0.000 2.504 59 Y HA 0.584 5.134 4.550 0.000 0.000 0.351 59 Y C -0.437 175.458 175.900 -0.007 0.000 0.988 59 Y CA -0.833 57.304 58.100 0.061 0.000 1.239 59 Y CB 0.050 38.533 38.460 0.039 0.000 1.128 59 Y HN 0.317 nan 8.280 nan 0.000 0.525 60 F N 5.494 125.308 119.950 -0.227 0.000 2.389 60 F HA 0.443 4.970 4.527 0.000 0.000 0.337 60 F C -0.346 175.404 175.800 -0.083 0.000 1.112 60 F CA -0.199 57.739 58.000 -0.103 0.000 1.192 60 F CB 0.615 39.566 39.000 -0.082 0.000 1.185 60 F HN 0.302 nan 8.300 nan 0.000 0.552 61 L N 0.337 121.723 121.223 0.273 0.000 2.218 61 L HA 0.629 4.969 4.340 0.000 0.000 0.243 61 L C -1.772 175.424 176.870 0.543 0.000 1.132 61 L CA -1.007 54.059 54.840 0.378 0.000 1.052 61 L CB 1.454 43.816 42.059 0.504 0.000 1.599 61 L HN 0.679 nan 8.230 nan 0.000 0.468 62 W N 0.739 122.299 121.300 0.433 0.000 4.661 62 W HA 0.265 4.925 4.660 0.000 0.000 0.239 62 W C -2.418 174.420 176.519 0.531 0.000 1.360 62 W CA -0.773 56.787 57.345 0.358 0.000 1.538 62 W CB -0.455 29.122 29.460 0.195 0.000 0.961 62 W HN 0.305 nan 8.180 nan 0.000 0.476 63 Y N 5.423 125.387 120.300 -0.562 0.000 2.345 63 Y HA 0.307 4.857 4.550 0.000 0.000 0.331 63 Y C 0.719 176.141 175.900 -0.798 0.000 0.959 63 Y CA -1.405 56.326 58.100 -0.616 0.000 1.204 63 Y CB 1.677 39.985 38.460 -0.254 0.000 1.135 63 Y HN 0.300 nan 8.280 nan 0.000 0.477 64 Q N 4.309 123.553 119.800 -0.925 0.000 2.304 64 Q HA 0.418 4.758 4.340 0.000 0.000 0.260 64 Q C -0.675 175.205 176.000 -0.202 0.000 0.965 64 Q CA -0.296 55.188 55.803 -0.533 0.000 0.898 64 Q CB 1.184 29.673 28.738 -0.415 0.000 1.196 64 Q HN 0.713 nan 8.270 nan 0.000 0.402 65 V N 0.580 120.452 119.914 -0.070 0.000 3.103 65 V HA 0.667 4.787 4.120 0.000 0.000 0.311 65 V C -1.599 174.521 176.094 0.044 0.000 1.322 65 V CA -0.877 61.426 62.300 0.005 0.000 1.063 65 V CB 2.150 33.998 31.823 0.042 0.000 1.090 65 V HN 0.907 nan 8.190 nan 0.000 0.462 66 E N 1.671 121.908 120.200 0.061 0.000 2.316 66 E HA 0.656 5.006 4.350 0.000 0.000 0.254 66 E C -0.976 175.684 176.600 0.101 0.000 0.902 66 E CA -0.653 55.783 56.400 0.060 0.000 0.801 66 E CB 1.472 31.183 29.700 0.020 0.000 1.270 66 E HN 0.934 nan 8.360 nan 0.000 0.414 67 M N 1.964 121.671 119.600 0.179 0.000 2.667 67 M HA 0.687 5.167 4.480 0.000 0.000 0.286 67 M C -2.745 173.660 176.300 0.174 0.000 1.270 67 M CA -2.454 52.940 55.300 0.156 0.000 0.826 67 M CB 2.292 34.972 32.600 0.133 0.000 1.743 67 M HN 0.031 nan 8.290 nan 0.000 0.460 68 P HA 0.021 nan 4.420 nan 0.000 0.270 68 P C 0.240 177.603 177.300 0.105 0.000 1.242 68 P CA 0.259 63.416 63.100 0.095 0.000 0.768 68 P CB 0.431 32.169 31.700 0.065 0.000 0.820 69 E N 4.627 124.915 120.200 0.147 0.000 2.147 69 E HA -0.264 4.086 4.350 0.000 0.000 0.199 69 E C 0.744 177.368 176.600 0.040 0.000 1.005 69 E CA 1.860 58.359 56.400 0.166 0.000 0.810 69 E CB -1.016 28.782 29.700 0.165 0.000 0.736 69 E HN 0.542 nan 8.360 nan 0.000 0.460 70 D N 0.675 121.087 120.400 0.020 0.000 2.350 70 D HA -0.148 4.492 4.640 0.000 0.000 0.216 70 D C 1.441 177.705 176.300 -0.061 0.000 0.968 70 D CA 0.442 54.433 54.000 -0.015 0.000 0.894 70 D CB -0.353 40.447 40.800 -0.000 0.000 0.909 70 D HN 0.239 nan 8.370 nan 0.000 0.520 71 R N 0.174 120.624 120.500 -0.084 0.000 2.472 71 R HA 0.153 4.493 4.340 0.000 0.000 0.279 71 R C 1.877 177.990 176.300 -0.312 0.000 0.953 71 R CA -0.134 55.860 56.100 -0.177 0.000 1.088 71 R CB 0.784 31.025 30.300 -0.098 0.000 1.197 71 R HN 0.011 nan 8.270 nan 0.000 0.536 72 V N 1.042 120.785 119.914 -0.285 0.000 2.358 72 V HA -0.233 3.887 4.120 0.000 0.000 0.246 72 V C 1.524 177.410 176.094 -0.346 0.000 1.047 72 V CA 1.875 63.939 62.300 -0.395 0.000 1.035 72 V CB -0.131 31.343 31.823 -0.582 0.000 0.658 72 V HN 0.360 nan 8.190 nan 0.000 0.452 73 N N 0.380 118.919 118.700 -0.267 0.000 2.142 73 N HA -0.140 4.600 4.740 0.000 0.000 0.186 73 N C 1.556 176.924 175.510 -0.237 0.000 1.023 73 N CA 1.813 54.737 53.050 -0.211 0.000 0.852 73 N CB -0.475 37.925 38.487 -0.145 0.000 0.998 73 N HN 0.590 nan 8.380 nan 0.000 0.424 74 D N 1.049 121.265 120.400 -0.305 0.000 2.144 74 D HA -0.141 4.499 4.640 0.000 0.000 0.199 74 D C 2.087 178.107 176.300 -0.467 0.000 0.984 74 D CA 0.476 54.267 54.000 -0.348 0.000 0.834 74 D CB -0.109 40.447 40.800 -0.406 0.000 0.955 74 D HN 0.168 nan 8.370 nan 0.000 0.465 75 L N 1.393 122.220 121.223 -0.660 0.000 1.988 75 L HA -0.078 4.262 4.340 0.000 0.000 0.207 75 L C 2.268 179.019 176.870 -0.198 0.000 1.071 75 L CA 2.047 56.599 54.840 -0.479 0.000 0.744 75 L CB -0.810 41.012 42.059 -0.395 0.000 0.893 75 L HN -0.038 nan 8.230 nan 0.000 0.433 76 A N -0.627 122.069 122.820 -0.206 0.000 2.148 76 A HA -0.281 4.039 4.320 0.000 0.000 0.222 76 A C 2.509 180.034 177.584 -0.098 0.000 1.161 76 A CA 2.068 54.020 52.037 -0.141 0.000 0.662 76 A CB -0.777 18.136 19.000 -0.145 0.000 0.799 76 A HN 0.593 nan 8.150 nan 0.000 0.466 77 R N -0.954 119.487 120.500 -0.099 0.000 2.075 77 R HA -0.044 4.296 4.340 0.000 0.000 0.220 77 R C 2.097 178.381 176.300 -0.027 0.000 1.118 77 R CA 1.201 57.265 56.100 -0.059 0.000 0.986 77 R CB -0.192 30.073 30.300 -0.059 0.000 0.884 77 R HN 0.473 nan 8.270 nan 0.000 0.439 78 E N 0.805 121.003 120.200 -0.003 0.000 2.209 78 E HA -0.132 4.218 4.350 0.000 0.000 0.196 78 E C 1.384 177.999 176.600 0.024 0.000 0.993 78 E CA 1.049 57.479 56.400 0.049 0.000 0.819 78 E CB -0.094 29.706 29.700 0.167 0.000 0.745 78 E HN 0.380 nan 8.360 nan 0.000 0.477 79 L N -0.443 120.777 121.223 -0.005 0.000 2.627 79 L HA 0.212 4.552 4.340 0.000 0.000 0.232 79 L C 1.992 178.843 176.870 -0.033 0.000 1.150 79 L CA 0.197 55.021 54.840 -0.027 0.000 0.917 79 L CB 0.000 42.021 42.059 -0.063 0.000 1.104 79 L HN 0.001 nan 8.230 nan 0.000 0.445 80 R N -0.686 119.799 120.500 -0.024 0.000 2.469 80 R HA 0.234 4.574 4.340 0.000 0.000 0.250 80 R C 1.959 178.251 176.300 -0.014 0.000 0.909 80 R CA -0.090 55.995 56.100 -0.024 0.000 1.050 80 R CB 0.513 30.797 30.300 -0.027 0.000 1.256 80 R HN 0.203 nan 8.270 nan 0.000 0.550 81 I N 1.282 121.847 120.570 -0.009 0.000 2.039 81 I HA -0.272 3.898 4.170 0.000 0.000 0.233 81 I C 0.425 176.538 176.117 -0.005 0.000 1.040 81 I CA 1.079 62.377 61.300 -0.004 0.000 1.308 81 I CB -0.369 37.632 38.000 0.001 0.000 1.035 81 I HN 0.004 nan 8.210 nan 0.000 0.392 82 R N 2.732 123.229 120.500 -0.005 0.000 2.560 82 R HA -0.144 4.196 4.340 0.000 0.000 0.296 82 R C 0.539 176.834 176.300 -0.007 0.000 0.873 82 R CA 0.406 56.503 56.100 -0.005 0.000 1.140 82 R CB -0.643 29.654 30.300 -0.005 0.000 0.875 82 R HN 0.364 nan 8.270 nan 0.000 0.419 83 D N 1.922 122.319 120.400 -0.006 0.000 2.271 83 D HA -0.142 4.498 4.640 0.000 0.000 0.207 83 D C 1.071 177.367 176.300 -0.007 0.000 0.983 83 D CA 1.095 55.092 54.000 -0.006 0.000 0.878 83 D CB 0.169 40.966 40.800 -0.004 0.000 0.920 83 D HN 0.461 nan 8.370 nan 0.000 0.479 84 N N -0.034 118.661 118.700 -0.009 0.000 2.354 84 N HA -0.043 4.697 4.740 0.000 0.000 0.179 84 N C 0.190 175.693 175.510 -0.013 0.000 1.021 84 N CA 0.175 53.219 53.050 -0.010 0.000 0.887 84 N CB 0.664 39.144 38.487 -0.011 0.000 0.974 84 N HN 0.054 nan 8.380 nan 0.000 0.437 85 V N 2.697 122.603 119.914 -0.014 0.000 2.370 85 V HA 0.152 4.272 4.120 0.000 0.000 0.257 85 V C 1.295 177.372 176.094 -0.028 0.000 1.064 85 V CA 0.018 62.305 62.300 -0.023 0.000 0.975 85 V CB 0.511 32.320 31.823 -0.024 0.000 1.067 85 V HN 0.088 nan 8.190 nan 0.000 0.485 86 R N 3.147 123.624 120.500 -0.039 0.000 2.317 86 R HA 0.292 4.632 4.340 0.000 0.000 0.208 86 R C 0.429 176.707 176.300 -0.037 0.000 0.914 86 R CA 0.077 56.156 56.100 -0.034 0.000 1.060 86 R CB 0.362 30.640 30.300 -0.037 0.000 1.015 86 R HN 0.512 nan 8.270 nan 0.000 0.498 87 R N -0.572 119.896 120.500 -0.054 0.000 2.712 87 R HA 0.452 4.793 4.340 0.000 0.000 0.272 87 R C -1.692 174.579 176.300 -0.049 0.000 1.032 87 R CA -0.718 55.356 56.100 -0.044 0.000 0.874 87 R CB 2.206 32.472 30.300 -0.057 0.000 1.256 87 R HN -0.164 nan 8.270 nan 0.000 0.468 88 V N 1.373 121.268 119.914 -0.031 0.000 3.023 88 V HA 0.434 4.554 4.120 0.000 0.000 0.294 88 V C -0.594 175.491 176.094 -0.014 0.000 1.324 88 V CA -0.601 61.676 62.300 -0.038 0.000 0.979 88 V CB 2.327 34.116 31.823 -0.057 0.000 1.093 88 V HN 0.843 nan 8.190 nan 0.000 0.434 89 M N 3.743 123.342 119.600 -0.000 0.000 4.045 89 M HA 0.348 4.828 4.480 0.000 0.000 0.498 89 M C -0.849 175.468 176.300 0.027 0.000 1.896 89 M CA -0.105 55.209 55.300 0.025 0.000 0.626 89 M CB 0.846 33.486 32.600 0.066 0.000 1.458 89 M HN 0.484 nan 8.290 nan 0.000 0.556 90 V N 1.632 121.533 119.914 -0.022 0.000 2.717 90 V HA -0.060 4.060 4.120 0.000 0.000 0.302 90 V C 0.118 176.229 176.094 0.028 0.000 1.097 90 V CA 0.585 62.864 62.300 -0.035 0.000 1.262 90 V CB -0.093 31.643 31.823 -0.145 0.000 0.846 90 V HN 0.346 nan 8.190 nan 0.000 0.485 91 V N 4.891 124.877 119.914 0.119 0.000 2.962 91 V HA 0.405 4.525 4.120 0.000 0.000 0.313 91 V C -0.011 176.262 176.094 0.298 0.000 1.099 91 V CA -1.284 61.120 62.300 0.174 0.000 0.971 91 V CB 2.234 34.146 31.823 0.148 0.000 1.028 91 V HN 0.873 nan 8.190 nan 0.000 0.430 92 K N 1.817 122.384 120.400 0.278 0.000 2.339 92 K HA 0.347 4.667 4.320 0.000 0.000 0.286 92 K C 0.191 176.829 176.600 0.063 0.000 1.050 92 K CA 0.006 56.387 56.287 0.158 0.000 0.956 92 K CB 0.689 33.242 32.500 0.087 0.000 0.990 92 K HN 0.762 nan 8.250 nan 0.000 0.475 93 S N 3.021 118.719 115.700 -0.004 0.000 2.568 93 S HA 0.060 4.530 4.470 0.000 0.000 0.282 93 S C -0.569 174.048 174.600 0.028 0.000 1.338 93 S CA -0.243 57.982 58.200 0.042 0.000 1.045 93 S CB 0.692 63.909 63.200 0.029 0.000 0.873 93 S HN 0.557 nan 8.310 nan 0.000 0.516 94 Q N 0.930 120.768 119.800 0.062 0.000 2.379 94 Q HA 0.260 4.600 4.340 0.000 0.000 0.278 94 Q C -1.321 174.721 176.000 0.070 0.000 1.068 94 Q CA -0.653 55.182 55.803 0.054 0.000 0.816 94 Q CB 2.133 30.904 28.738 0.055 0.000 1.387 94 Q HN 0.599 nan 8.270 nan 0.000 0.413 95 E N 2.725 122.966 120.200 0.067 0.000 2.166 95 E HA 0.170 4.520 4.350 0.000 0.000 0.279 95 E C -2.217 174.442 176.600 0.098 0.000 1.095 95 E CA -1.590 54.853 56.400 0.072 0.000 0.888 95 E CB -0.219 29.518 29.700 0.062 0.000 1.041 95 E HN 0.220 nan 8.360 nan 0.000 0.414 96 P HA -0.188 nan 4.420 nan 0.000 0.258 96 P C -1.131 176.242 177.300 0.122 0.000 1.136 96 P CA 0.692 63.847 63.100 0.091 0.000 0.761 96 P CB 0.083 31.808 31.700 0.043 0.000 0.724 97 F N 5.054 125.006 119.950 0.004 0.000 2.334 97 F HA 0.334 4.861 4.527 0.000 0.000 0.367 97 F C -0.419 175.381 175.800 -0.001 0.000 1.115 97 F CA -0.819 57.182 58.000 0.003 0.000 1.116 97 F CB 0.251 39.253 39.000 0.004 0.000 1.230 97 F HN 0.052 nan 8.300 nan 0.000 0.484 98 L N 5.619 126.653 121.223 -0.316 0.000 2.357 98 L HA 0.690 5.030 4.340 0.000 0.000 0.273 98 L C 0.078 176.792 176.870 -0.260 0.000 1.080 98 L CA -0.412 54.303 54.840 -0.209 0.000 0.803 98 L CB 1.140 43.104 42.059 -0.157 0.000 1.174 98 L HN 0.647 nan 8.230 nan 0.000 0.443 99 A N 1.835 124.592 122.820 -0.105 0.000 2.342 99 A HA 0.623 4.943 4.320 0.000 0.000 0.323 99 A C 0.067 177.617 177.584 -0.055 0.000 1.125 99 A CA -0.490 51.509 52.037 -0.064 0.000 0.785 99 A CB 0.275 19.281 19.000 0.009 0.000 1.221 99 A HN 0.906 nan 8.150 nan 0.000 0.463 100 N N -0.526 118.142 118.700 -0.052 0.000 2.814 100 N HA -0.149 4.591 4.740 0.000 0.000 0.247 100 N C 0.356 175.834 175.510 -0.053 0.000 1.089 100 N CA 0.070 53.096 53.050 -0.041 0.000 0.682 100 N CB -1.049 37.422 38.487 -0.028 0.000 0.970 100 N HN 1.161 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