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 3oto_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 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 R N 0.373 120.811 120.500 -0.102 0.000 2.803 2 R HA 0.682 5.022 4.340 0.000 0.000 0.276 2 R C -0.347 175.657 176.300 -0.493 0.000 0.978 2 R CA -0.949 54.966 56.100 -0.309 0.000 0.939 2 R CB 2.880 32.928 30.300 -0.420 0.000 1.179 2 R HN 0.515 nan 8.270 nan 0.000 0.472 3 R N 2.161 122.398 120.500 -0.439 0.000 2.216 3 R HA 0.218 4.558 4.340 0.000 0.000 0.332 3 R C -1.227 174.824 176.300 -0.414 0.000 1.056 3 R CA 0.060 55.972 56.100 -0.312 0.000 0.901 3 R CB 0.450 30.664 30.300 -0.143 0.000 1.039 3 R HN 0.417 nan 8.270 nan 0.000 0.456 4 Y N 1.100 121.376 120.300 -0.039 0.000 2.485 4 Y HA 0.273 4.823 4.550 0.000 0.000 0.345 4 Y C 0.007 175.829 175.900 -0.129 0.000 0.998 4 Y CA -0.986 57.078 58.100 -0.061 0.000 1.059 4 Y CB 1.868 40.291 38.460 -0.062 0.000 1.234 4 Y HN 0.425 nan 8.280 nan 0.000 0.461 5 E N 1.888 122.106 120.200 0.031 0.000 2.134 5 E HA 0.520 4.870 4.350 0.000 0.000 0.278 5 E C -1.320 175.165 176.600 -0.191 0.000 0.959 5 E CA -0.722 55.546 56.400 -0.220 0.000 0.783 5 E CB 1.938 31.589 29.700 -0.082 0.000 1.095 5 E HN 0.257 nan 8.360 nan 0.000 0.399 6 V N 4.186 123.915 119.914 -0.308 0.000 2.384 6 V HA 0.226 4.346 4.120 0.000 0.000 0.287 6 V C -0.177 175.819 176.094 -0.164 0.000 1.020 6 V CA -0.970 61.213 62.300 -0.196 0.000 0.850 6 V CB 1.300 33.008 31.823 -0.193 0.000 0.987 6 V HN 0.617 nan 8.190 nan 0.000 0.436 7 N N 5.001 123.669 118.700 -0.053 0.000 2.473 7 N HA 0.655 5.395 4.740 0.000 0.000 0.291 7 N C -0.847 174.653 175.510 -0.016 0.000 1.083 7 N CA -0.302 52.784 53.050 0.060 0.000 0.951 7 N CB 2.421 40.999 38.487 0.152 0.000 1.164 7 N HN 0.534 nan 8.380 nan 0.000 0.480 8 I N 1.517 122.089 120.570 0.004 0.000 2.529 8 I HA 0.232 4.402 4.170 0.000 0.000 0.284 8 I C -0.808 175.251 176.117 -0.098 0.000 1.088 8 I CA -0.917 60.342 61.300 -0.070 0.000 1.062 8 I CB 1.833 39.756 38.000 -0.128 0.000 1.218 8 I HN -0.012 nan 8.210 nan 0.000 0.442 9 V N 6.562 126.359 119.914 -0.195 0.000 2.384 9 V HA 0.637 4.757 4.120 0.000 0.000 0.287 9 V C -0.334 175.631 176.094 -0.216 0.000 1.020 9 V CA -0.621 61.441 62.300 -0.395 0.000 0.850 9 V CB 1.249 32.682 31.823 -0.651 0.000 0.987 9 V HN 0.520 nan 8.190 nan 0.000 0.436 10 L N 1.069 122.213 121.223 -0.132 0.000 2.376 10 L HA 0.595 4.935 4.340 0.000 0.000 0.258 10 L C 0.025 176.881 176.870 -0.023 0.000 1.013 10 L CA -1.139 53.668 54.840 -0.054 0.000 0.822 10 L CB 1.234 43.285 42.059 -0.013 0.000 1.388 10 L HN 0.503 nan 8.230 nan 0.000 0.413 11 N N 3.010 121.689 118.700 -0.036 0.000 2.160 11 N HA -0.064 4.676 4.740 0.000 0.000 0.283 11 N C -1.549 173.946 175.510 -0.026 0.000 1.363 11 N CA -0.302 52.730 53.050 -0.030 0.000 0.848 11 N CB 0.832 39.298 38.487 -0.035 0.000 1.127 11 N HN 0.597 nan 8.380 nan 0.000 0.493 12 P HA -0.021 nan 4.420 nan 0.000 0.237 12 P C -0.392 176.897 177.300 -0.018 0.000 1.178 12 P CA 0.697 63.822 63.100 0.042 0.000 0.766 12 P CB 0.216 31.974 31.700 0.097 0.000 0.876 13 N N 0.746 119.426 118.700 -0.032 0.000 2.920 13 N HA 0.225 4.965 4.740 0.000 0.000 0.310 13 N C -0.275 175.201 175.510 -0.056 0.000 1.384 13 N CA 0.037 53.067 53.050 -0.034 0.000 1.083 13 N CB 0.516 38.993 38.487 -0.018 0.000 1.389 13 N HN 0.260 nan 8.380 nan 0.000 0.521 14 L N 0.280 121.446 121.223 -0.096 0.000 2.365 14 L HA 0.323 4.663 4.340 0.000 0.000 0.273 14 L C 0.250 177.055 176.870 -0.107 0.000 1.000 14 L CA -1.029 53.748 54.840 -0.104 0.000 0.819 14 L CB 2.243 44.221 42.059 -0.135 0.000 1.284 14 L HN 0.110 nan 8.230 nan 0.000 0.418 15 D N 1.058 121.414 120.400 -0.072 0.000 2.371 15 D HA -0.004 4.636 4.640 0.000 0.000 0.242 15 D C 1.010 177.270 176.300 -0.068 0.000 1.218 15 D CA -0.128 53.837 54.000 -0.059 0.000 0.945 15 D CB 0.940 41.718 40.800 -0.037 0.000 1.137 15 D HN 0.522 nan 8.370 nan 0.000 0.464 16 Q N 1.310 121.081 119.800 -0.049 0.000 1.991 16 Q HA -0.307 4.033 4.340 0.000 0.000 0.213 16 Q C 1.852 177.831 176.000 -0.035 0.000 1.022 16 Q CA 2.943 58.723 55.803 -0.038 0.000 0.877 16 Q CB -1.067 27.661 28.738 -0.017 0.000 0.970 16 Q HN 0.557 nan 8.270 nan 0.000 0.414 17 S N 0.130 115.815 115.700 -0.025 0.000 2.393 17 S HA -0.351 4.119 4.470 0.000 0.000 0.235 17 S C 1.907 176.492 174.600 -0.026 0.000 1.061 17 S CA 1.950 60.139 58.200 -0.020 0.000 1.129 17 S CB -0.606 62.584 63.200 -0.017 0.000 1.011 17 S HN 0.550 nan 8.310 nan 0.000 0.436 18 Q N 0.678 120.455 119.800 -0.038 0.000 2.020 18 Q HA 0.036 4.376 4.340 0.000 0.000 0.202 18 Q C 2.274 178.241 176.000 -0.055 0.000 0.982 18 Q CA 1.177 56.953 55.803 -0.045 0.000 0.838 18 Q CB -0.496 28.209 28.738 -0.055 0.000 0.899 18 Q HN 0.468 nan 8.270 nan 0.000 0.423 19 L N 0.209 121.379 121.223 -0.088 0.000 1.951 19 L HA -0.321 4.019 4.340 0.000 0.000 0.222 19 L C 2.229 179.080 176.870 -0.031 0.000 1.078 19 L CA 1.760 56.536 54.840 -0.107 0.000 0.778 19 L CB -0.661 41.293 42.059 -0.175 0.000 0.893 19 L HN 0.352 nan 8.230 nan 0.000 0.436 20 A N -0.659 122.151 122.820 -0.017 0.000 1.971 20 A HA -0.311 4.009 4.320 0.000 0.000 0.222 20 A C 2.119 179.711 177.584 0.014 0.000 1.182 20 A CA 2.376 54.419 52.037 0.010 0.000 0.649 20 A CB -0.979 18.025 19.000 0.006 0.000 0.818 20 A HN 0.536 nan 8.150 nan 0.000 0.458 21 L N -0.614 120.609 121.223 -0.000 0.000 1.973 21 L HA -0.093 4.247 4.340 0.000 0.000 0.208 21 L C 2.230 179.106 176.870 0.009 0.000 1.073 21 L CA 2.709 57.550 54.840 0.003 0.000 0.746 21 L CB -0.810 41.245 42.059 -0.007 0.000 0.891 21 L HN 0.347 nan 8.230 nan 0.000 0.433 22 E N -0.124 120.077 120.200 0.002 0.000 2.085 22 E HA -0.209 4.141 4.350 0.000 0.000 0.194 22 E C 2.221 178.838 176.600 0.029 0.000 0.994 22 E CA 1.183 57.587 56.400 0.006 0.000 0.801 22 E CB -0.185 29.512 29.700 -0.005 0.000 0.743 22 E HN 0.320 nan 8.360 nan 0.000 0.453 23 K N 0.164 120.596 120.400 0.053 0.000 2.113 23 K HA -0.244 4.076 4.320 0.000 0.000 0.208 23 K C 2.096 178.751 176.600 0.092 0.000 1.047 23 K CA 1.606 57.953 56.287 0.100 0.000 0.928 23 K CB -0.056 32.515 32.500 0.118 0.000 0.716 23 K HN 0.072 nan 8.250 nan 0.000 0.446 24 E N 1.308 121.545 120.200 0.061 0.000 2.015 24 E HA -0.118 4.232 4.350 0.000 0.000 0.191 24 E C 1.850 178.479 176.600 0.047 0.000 0.991 24 E CA 1.215 57.648 56.400 0.054 0.000 0.802 24 E CB -0.311 29.411 29.700 0.037 0.000 0.759 24 E HN 0.242 nan 8.360 nan 0.000 0.447 25 I N 0.598 121.187 120.570 0.032 0.000 2.236 25 I HA -0.295 3.875 4.170 0.000 0.000 0.249 25 I C 2.412 178.545 176.117 0.026 0.000 1.102 25 I CA 1.177 62.491 61.300 0.024 0.000 1.365 25 I CB -0.406 37.601 38.000 0.012 0.000 1.051 25 I HN 0.209 nan 8.210 nan 0.000 0.420 26 I N 0.082 120.664 120.570 0.020 0.000 2.202 26 I HA -0.260 3.910 4.170 0.000 0.000 0.242 26 I C 2.750 178.889 176.117 0.037 0.000 1.091 26 I CA 1.128 62.422 61.300 -0.009 0.000 1.368 26 I CB -0.363 37.600 38.000 -0.063 0.000 1.058 26 I HN 0.289 nan 8.210 nan 0.000 0.410 27 Q N 0.478 120.336 119.800 0.096 0.000 2.030 27 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 27 Q C 2.247 178.297 176.000 0.083 0.000 0.986 27 Q CA 1.502 57.379 55.803 0.123 0.000 0.843 27 Q CB -0.720 28.090 28.738 0.121 0.000 0.904 27 Q HN 0.440 nan 8.270 nan 0.000 0.420 28 R N 0.345 120.883 120.500 0.063 0.000 2.276 28 R HA -0.167 4.173 4.340 0.000 0.000 0.243 28 R C 1.857 178.190 176.300 0.054 0.000 1.161 28 R CA 1.160 57.288 56.100 0.047 0.000 1.007 28 R CB -0.011 30.310 30.300 0.035 0.000 0.867 28 R HN 0.284 nan 8.270 nan 0.000 0.472 29 A N 0.162 123.027 122.820 0.075 0.000 1.901 29 A HA 0.061 4.381 4.320 0.000 0.000 0.210 29 A C 1.993 179.693 177.584 0.192 0.000 1.208 29 A CA 0.241 52.356 52.037 0.131 0.000 0.644 29 A CB -0.197 18.867 19.000 0.108 0.000 0.863 29 A HN 0.258 nan 8.150 nan 0.000 0.454 30 L N 0.007 121.310 121.223 0.133 0.000 2.187 30 L HA -0.208 4.132 4.340 0.000 0.000 0.213 30 L C 2.281 179.227 176.870 0.126 0.000 1.100 30 L CA 1.546 56.469 54.840 0.140 0.000 0.765 30 L CB -0.961 41.167 42.059 0.115 0.000 0.904 30 L HN 0.496 nan 8.230 nan 0.000 0.437 31 E N 0.842 121.094 120.200 0.087 0.000 2.110 31 E HA -0.201 4.149 4.350 0.000 0.000 0.193 31 E C 1.581 178.188 176.600 0.011 0.000 0.988 31 E CA 1.521 57.949 56.400 0.047 0.000 0.804 31 E CB -0.231 29.488 29.700 0.032 0.000 0.745 31 E HN 0.637 nan 8.360 nan 0.000 0.458 32 N N -0.681 118.006 118.700 -0.021 0.000 2.467 32 N HA -0.040 4.700 4.740 0.000 0.000 0.184 32 N C 0.230 175.541 175.510 -0.331 0.000 1.106 32 N CA 0.371 53.309 53.050 -0.186 0.000 0.892 32 N CB 0.275 38.594 38.487 -0.280 0.000 0.969 32 N HN 0.145 nan 8.380 nan 0.000 0.454 33 Y N -0.585 119.715 120.300 -0.000 0.000 2.696 33 Y HA 0.310 4.860 4.550 0.000 0.000 0.260 33 Y C 1.363 177.269 175.900 0.009 0.000 1.165 33 Y CA -0.549 57.550 58.100 -0.002 0.000 1.189 33 Y CB 0.738 39.188 38.460 -0.016 0.000 1.180 33 Y HN 0.014 nan 8.280 nan 0.000 0.538 34 G N 0.614 109.471 108.800 0.095 0.000 2.166 34 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 34 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 34 G C 0.323 175.277 174.900 0.091 0.000 0.986 34 G CA 0.208 45.354 45.100 0.077 0.000 0.683 34 G HN 0.620 nan 8.290 nan 0.000 0.527 35 A N 0.159 123.046 122.820 0.112 0.000 2.362 35 A HA 0.736 5.056 4.320 0.000 0.000 0.276 35 A C 0.663 178.297 177.584 0.082 0.000 1.153 35 A CA 0.390 52.489 52.037 0.103 0.000 0.813 35 A CB 0.252 19.317 19.000 0.109 0.000 1.081 35 A HN 1.281 nan 8.150 nan 0.000 0.507 36 R N 1.906 122.447 120.500 0.069 0.000 2.494 36 R HA 0.611 4.951 4.340 0.000 0.000 0.305 36 R C -0.342 175.986 176.300 0.047 0.000 0.959 36 R CA -0.590 55.541 56.100 0.053 0.000 0.864 36 R CB 1.125 31.448 30.300 0.038 0.000 1.159 36 R HN 0.701 nan 8.270 nan 0.000 0.446 37 V N 0.396 120.335 119.914 0.042 0.000 3.139 37 V HA 0.144 4.264 4.120 0.000 0.000 0.307 37 V C 0.238 176.334 176.094 0.003 0.000 1.095 37 V CA 0.141 62.451 62.300 0.016 0.000 1.160 37 V CB 0.967 32.786 31.823 -0.007 0.000 1.003 37 V HN 1.111 nan 8.190 nan 0.000 0.489 38 E N 0.937 121.131 120.200 -0.011 0.000 2.603 38 E HA 0.249 4.599 4.350 0.000 0.000 0.218 38 E C -0.260 176.357 176.600 0.028 0.000 0.878 38 E CA 0.266 56.672 56.400 0.010 0.000 1.348 38 E CB 0.788 30.499 29.700 0.018 0.000 1.318 38 E HN 0.933 nan 8.360 nan 0.000 0.673 39 K N -0.451 119.957 120.400 0.014 0.000 2.806 39 K HA 0.158 4.478 4.320 0.000 0.000 0.293 39 K C -2.004 174.626 176.600 0.050 0.000 1.135 39 K CA -0.577 55.743 56.287 0.056 0.000 0.960 39 K CB 1.057 33.645 32.500 0.145 0.000 1.374 39 K HN -0.068 nan 8.250 nan 0.000 0.400 40 V N 2.793 122.695 119.914 -0.020 0.000 2.349 40 V HA 0.365 4.486 4.120 0.000 0.000 0.284 40 V C -0.945 175.196 176.094 0.079 0.000 1.014 40 V CA -0.228 62.008 62.300 -0.107 0.000 0.826 40 V CB 1.319 32.843 31.823 -0.498 0.000 1.009 40 V HN 0.819 nan 8.190 nan 0.000 0.431 41 E N 4.889 125.262 120.200 0.288 0.000 2.194 41 E HA 0.272 4.622 4.350 0.000 0.000 0.284 41 E C -0.448 176.237 176.600 0.141 0.000 1.035 41 E CA -0.080 56.394 56.400 0.122 0.000 0.836 41 E CB 1.508 31.166 29.700 -0.070 0.000 1.070 41 E HN 0.734 nan 8.360 nan 0.000 0.401 42 E N 4.342 124.580 120.200 0.063 0.000 2.751 42 E HA 0.130 4.480 4.350 0.000 0.000 0.219 42 E C -1.095 175.486 176.600 -0.031 0.000 1.060 42 E CA -0.661 55.770 56.400 0.052 0.000 0.893 42 E CB 0.261 30.011 29.700 0.083 0.000 1.300 42 E HN 0.277 nan 8.360 nan 0.000 0.433 43 L N 2.874 124.063 121.223 -0.057 0.000 2.418 43 L HA 0.225 4.565 4.340 0.000 0.000 0.274 43 L C 1.438 178.183 176.870 -0.208 0.000 1.135 43 L CA 0.622 55.401 54.840 -0.103 0.000 0.870 43 L CB 0.730 42.714 42.059 -0.124 0.000 1.154 43 L HN 0.549 nan 8.230 nan 0.000 0.462 44 G N 4.957 113.654 108.800 -0.172 0.000 2.645 44 G HA2 -0.001 3.959 3.960 0.000 0.000 0.179 44 G HA3 -0.001 3.959 3.960 0.000 0.000 0.179 44 G C 0.447 175.241 174.900 -0.177 0.000 1.515 44 G CA 0.312 45.272 45.100 -0.233 0.000 0.852 44 G HN 0.566 nan 8.290 nan 0.000 0.481 45 L N -2.657 118.648 121.223 0.137 0.000 2.416 45 L HA 0.930 5.270 4.340 0.000 0.000 0.263 45 L C 0.239 177.190 176.870 0.136 0.000 1.065 45 L CA -1.076 53.891 54.840 0.212 0.000 0.798 45 L CB 1.152 43.346 42.059 0.225 0.000 1.267 45 L HN 0.317 nan 8.230 nan 0.000 0.467 46 R N -0.854 119.747 120.500 0.169 0.000 2.712 46 R HA 0.392 4.732 4.340 0.000 0.000 0.272 46 R C -1.467 174.884 176.300 0.086 0.000 1.032 46 R CA -1.036 55.102 56.100 0.063 0.000 0.874 46 R CB 1.615 31.855 30.300 -0.099 0.000 1.256 46 R HN 0.514 nan 8.270 nan 0.000 0.468 47 R N 2.626 123.141 120.500 0.025 0.000 2.220 47 R HA 0.278 4.618 4.340 0.000 0.000 0.340 47 R C -0.107 176.203 176.300 0.017 0.000 1.076 47 R CA -0.274 55.841 56.100 0.024 0.000 0.920 47 R CB -0.519 29.785 30.300 0.007 0.000 1.062 47 R HN 0.432 nan 8.270 nan 0.000 0.469 48 L N 1.441 122.678 121.223 0.023 0.000 2.467 48 L HA 0.111 4.451 4.340 0.000 0.000 0.270 48 L C 1.665 178.508 176.870 -0.045 0.000 1.205 48 L CA -0.163 54.659 54.840 -0.029 0.000 0.828 48 L CB 0.463 42.460 42.059 -0.103 0.000 1.101 48 L HN 0.590 nan 8.230 nan 0.000 0.479 49 A N 2.547 125.329 122.820 -0.063 0.000 1.874 49 A HA -0.031 4.289 4.320 0.000 0.000 0.214 49 A C 0.482 178.134 177.584 0.114 0.000 1.189 49 A CA 1.055 53.122 52.037 0.050 0.000 0.615 49 A CB -0.245 18.842 19.000 0.145 0.000 0.830 49 A HN 0.701 nan 8.150 nan 0.000 0.443 50 Y N -2.954 117.371 120.300 0.042 0.000 2.549 50 Y HA 0.723 5.273 4.550 0.000 0.000 0.339 50 Y C -3.218 172.703 175.900 0.036 0.000 1.053 50 Y CA -4.249 53.871 58.100 0.033 0.000 1.105 50 Y CB 0.079 38.555 38.460 0.027 0.000 1.258 50 Y HN -0.164 nan 8.280 nan 0.000 0.478 51 P HA 0.275 nan 4.420 nan 0.000 0.277 51 P C -0.619 176.714 177.300 0.054 0.000 1.354 51 P CA 0.168 63.291 63.100 0.039 0.000 0.891 51 P CB 0.263 32.001 31.700 0.063 0.000 1.058 52 I N 2.862 123.395 120.570 -0.062 0.000 2.329 52 I HA 0.251 4.421 4.170 0.000 0.000 0.295 52 I C 0.677 176.791 176.117 -0.004 0.000 1.109 52 I CA -0.164 61.124 61.300 -0.021 0.000 1.297 52 I CB -0.211 37.719 38.000 -0.117 0.000 1.433 52 I HN 0.506 nan 8.210 nan 0.000 0.509 53 A N 5.983 128.820 122.820 0.029 0.000 3.091 53 A HA -0.185 4.135 4.320 0.000 0.000 0.271 53 A C 1.137 178.727 177.584 0.011 0.000 1.400 53 A CA 0.674 52.720 52.037 0.014 0.000 0.757 53 A CB -1.368 17.630 19.000 -0.004 0.000 1.032 53 A HN 0.795 nan 8.150 nan 0.000 0.519 54 K N -2.742 117.671 120.400 0.021 0.000 3.612 54 K HA -0.198 4.122 4.320 0.000 0.000 0.274 54 K C -0.293 176.314 176.600 0.012 0.000 1.123 54 K CA 2.078 58.376 56.287 0.018 0.000 1.059 54 K CB -2.182 30.325 32.500 0.011 0.000 1.330 54 K HN 0.877 nan 8.250 nan 0.000 0.477 55 D N 1.072 121.475 120.400 0.004 0.000 2.253 55 D HA 0.283 4.923 4.640 0.000 0.000 0.249 55 D C -1.497 174.802 176.300 -0.002 0.000 1.049 55 D CA -1.552 52.448 54.000 0.000 0.000 0.929 55 D CB 0.852 41.647 40.800 -0.007 0.000 1.176 55 D HN -0.054 nan 8.370 nan 0.000 0.437 56 P HA 0.083 nan 4.420 nan 0.000 0.275 56 P C -0.793 176.512 177.300 0.008 0.000 1.310 56 P CA 0.164 63.268 63.100 0.006 0.000 0.904 56 P CB 0.443 32.152 31.700 0.014 0.000 1.381 57 Q N -1.773 118.035 119.800 0.013 0.000 2.590 57 Q HA 0.755 5.095 4.340 0.000 0.000 0.295 57 Q C -1.068 174.956 176.000 0.040 0.000 0.973 57 Q CA -1.196 54.634 55.803 0.046 0.000 0.768 57 Q CB 1.509 30.282 28.738 0.059 0.000 1.479 57 Q HN -0.084 nan 8.270 nan 0.000 0.419 58 G N -0.133 108.725 108.800 0.097 0.000 2.704 58 G HA2 0.462 4.422 3.960 0.000 0.000 0.293 58 G HA3 0.462 4.422 3.960 0.000 0.000 0.293 58 G C -2.462 172.489 174.900 0.085 0.000 1.421 58 G CA -0.609 44.487 45.100 -0.005 0.000 0.870 58 G HN 0.448 nan 8.290 nan 0.000 0.492 59 Y N 0.834 121.048 120.300 -0.143 0.000 2.335 59 Y HA 0.703 5.253 4.550 0.000 0.000 0.339 59 Y C -0.909 174.905 175.900 -0.142 0.000 0.987 59 Y CA -1.013 57.072 58.100 -0.025 0.000 1.140 59 Y CB 0.810 39.262 38.460 -0.012 0.000 1.173 59 Y HN 0.324 nan 8.280 nan 0.000 0.486 60 F N 5.674 125.412 119.950 -0.353 0.000 2.470 60 F HA 0.643 5.170 4.527 0.000 0.000 0.329 60 F C -0.422 175.272 175.800 -0.177 0.000 1.072 60 F CA -0.567 57.327 58.000 -0.177 0.000 0.989 60 F CB 1.179 40.113 39.000 -0.110 0.000 1.193 60 F HN 0.295 nan 8.300 nan 0.000 0.481 61 L N -0.037 121.317 121.223 0.218 0.000 2.161 61 L HA 0.637 4.977 4.340 0.000 0.000 0.248 61 L C -1.790 175.375 176.870 0.493 0.000 1.088 61 L CA -1.056 53.978 54.840 0.323 0.000 0.987 61 L CB 2.512 44.786 42.059 0.358 0.000 1.563 61 L HN 0.746 nan 8.230 nan 0.000 0.472 62 W N 0.247 121.783 121.300 0.393 0.000 4.198 62 W HA 0.369 5.029 4.660 0.000 0.000 0.255 62 W C -2.387 174.415 176.519 0.471 0.000 1.304 62 W CA -0.494 57.053 57.345 0.338 0.000 1.276 62 W CB 0.562 30.117 29.460 0.159 0.000 1.190 62 W HN 0.222 nan 8.180 nan 0.000 0.554 63 Y N 5.237 125.128 120.300 -0.682 0.000 2.445 63 Y HA 0.186 4.736 4.550 0.000 0.000 0.332 63 Y C 0.300 175.700 175.900 -0.833 0.000 1.037 63 Y CA -1.175 56.603 58.100 -0.537 0.000 1.296 63 Y CB 1.698 40.016 38.460 -0.238 0.000 1.099 63 Y HN 0.277 nan 8.280 nan 0.000 0.496 64 Q N 3.814 123.075 119.800 -0.898 0.000 2.244 64 Q HA 0.326 4.666 4.340 0.000 0.000 0.276 64 Q C -0.839 175.059 176.000 -0.169 0.000 1.122 64 Q CA 0.007 55.512 55.803 -0.496 0.000 0.920 64 Q CB 0.359 29.024 28.738 -0.122 0.000 1.186 64 Q HN 0.533 nan 8.270 nan 0.000 0.393 65 V N 0.598 120.455 119.914 -0.095 0.000 3.158 65 V HA 0.782 4.902 4.120 0.000 0.000 0.311 65 V C -1.038 175.069 176.094 0.022 0.000 1.181 65 V CA -1.018 61.283 62.300 0.000 0.000 1.054 65 V CB 2.291 34.144 31.823 0.050 0.000 1.085 65 V HN 0.781 nan 8.190 nan 0.000 0.446 66 E N 1.453 121.680 120.200 0.046 0.000 2.278 66 E HA 0.742 5.092 4.350 0.000 0.000 0.272 66 E C -1.166 175.487 176.600 0.088 0.000 0.890 66 E CA -0.747 55.673 56.400 0.035 0.000 0.770 66 E CB 2.050 31.748 29.700 -0.003 0.000 1.212 66 E HN 0.995 nan 8.360 nan 0.000 0.415 67 M N 1.672 121.359 119.600 0.145 0.000 2.682 67 M HA 0.598 5.078 4.480 0.000 0.000 0.272 67 M C -2.835 173.574 176.300 0.182 0.000 1.232 67 M CA -2.109 53.287 55.300 0.161 0.000 0.849 67 M CB 2.283 34.988 32.600 0.174 0.000 1.695 67 M HN 0.047 nan 8.290 nan 0.000 0.481 68 P HA 0.088 nan 4.420 nan 0.000 0.262 68 P C -0.530 176.861 177.300 0.152 0.000 1.199 68 P CA 0.428 63.600 63.100 0.119 0.000 0.763 68 P CB 0.646 32.400 31.700 0.090 0.000 0.790 69 E N 3.042 123.343 120.200 0.168 0.000 2.048 69 E HA -0.279 4.071 4.350 0.000 0.000 0.202 69 E C 1.620 178.271 176.600 0.084 0.000 1.021 69 E CA 2.214 58.727 56.400 0.188 0.000 0.825 69 E CB -0.752 29.038 29.700 0.149 0.000 0.756 69 E HN 0.602 nan 8.360 nan 0.000 0.454 70 D N 0.819 121.258 120.400 0.065 0.000 2.191 70 D HA -0.261 4.379 4.640 0.000 0.000 0.195 70 D C 1.173 177.489 176.300 0.026 0.000 1.003 70 D CA 1.414 55.438 54.000 0.040 0.000 0.867 70 D CB -0.384 40.441 40.800 0.042 0.000 0.926 70 D HN 0.208 nan 8.370 nan 0.000 0.450 71 R N 0.180 120.705 120.500 0.043 0.000 2.466 71 R HA 0.257 4.597 4.340 0.000 0.000 0.279 71 R C 1.837 178.100 176.300 -0.062 0.000 0.976 71 R CA -0.173 55.961 56.100 0.056 0.000 1.081 71 R CB 0.629 31.039 30.300 0.185 0.000 1.215 71 R HN 0.117 nan 8.270 nan 0.000 0.546 72 V N 1.775 121.610 119.914 -0.132 0.000 2.244 72 V HA -0.282 3.838 4.120 0.000 0.000 0.244 72 V C 1.948 177.874 176.094 -0.280 0.000 1.042 72 V CA 1.761 63.889 62.300 -0.288 0.000 1.006 72 V CB -0.376 31.173 31.823 -0.456 0.000 0.641 72 V HN 0.442 nan 8.190 nan 0.000 0.446 73 N N 0.405 118.985 118.700 -0.200 0.000 2.132 73 N HA -0.237 4.503 4.740 0.000 0.000 0.191 73 N C 1.430 176.827 175.510 -0.188 0.000 1.015 73 N CA 2.008 54.958 53.050 -0.167 0.000 0.864 73 N CB -0.367 38.059 38.487 -0.102 0.000 1.006 73 N HN 0.566 nan 8.380 nan 0.000 0.430 74 D N 1.086 121.369 120.400 -0.196 0.000 2.084 74 D HA -0.107 4.533 4.640 0.000 0.000 0.194 74 D C 2.076 178.032 176.300 -0.574 0.000 0.990 74 D CA 0.394 54.253 54.000 -0.235 0.000 0.826 74 D CB -0.424 40.366 40.800 -0.016 0.000 0.971 74 D HN 0.092 nan 8.370 nan 0.000 0.453 75 L N 0.783 121.483 121.223 -0.872 0.000 1.971 75 L HA -0.212 4.128 4.340 0.000 0.000 0.215 75 L C 2.116 178.708 176.870 -0.463 0.000 1.072 75 L CA 2.195 56.475 54.840 -0.933 0.000 0.758 75 L CB -0.822 40.854 42.059 -0.638 0.000 0.889 75 L HN 0.046 nan 8.230 nan 0.000 0.433 76 A N -0.237 122.381 122.820 -0.337 0.000 1.873 76 A HA -0.307 4.013 4.320 0.000 0.000 0.218 76 A C 2.496 179.971 177.584 -0.181 0.000 1.193 76 A CA 2.158 54.059 52.037 -0.227 0.000 0.629 76 A CB -0.920 17.964 19.000 -0.194 0.000 0.826 76 A HN 0.548 nan 8.150 nan 0.000 0.447 77 R N 0.095 120.491 120.500 -0.173 0.000 2.170 77 R HA -0.197 4.143 4.340 0.000 0.000 0.242 77 R C 1.691 177.931 176.300 -0.100 0.000 1.145 77 R CA 2.204 58.234 56.100 -0.116 0.000 0.984 77 R CB -0.349 29.894 30.300 -0.094 0.000 0.869 77 R HN 0.595 nan 8.270 nan 0.000 0.455 78 E N 0.011 120.125 120.200 -0.143 0.000 2.276 78 E HA 0.038 4.388 4.350 0.000 0.000 0.193 78 E C 2.003 178.564 176.600 -0.065 0.000 0.983 78 E CA 0.448 56.803 56.400 -0.074 0.000 0.861 78 E CB -0.060 29.612 29.700 -0.047 0.000 0.817 78 E HN 0.398 nan 8.360 nan 0.000 0.485 79 L N 0.042 121.200 121.223 -0.109 0.000 2.240 79 L HA 0.068 4.408 4.340 0.000 0.000 0.211 79 L C 2.201 179.026 176.870 -0.075 0.000 1.106 79 L CA 0.695 55.478 54.840 -0.095 0.000 0.793 79 L CB -0.193 41.785 42.059 -0.136 0.000 0.927 79 L HN 0.032 nan 8.230 nan 0.000 0.446 80 R N -0.112 120.345 120.500 -0.072 0.000 2.235 80 R HA -0.042 4.298 4.340 0.000 0.000 0.213 80 R C 2.000 178.276 176.300 -0.040 0.000 1.059 80 R CA 0.566 56.632 56.100 -0.056 0.000 0.997 80 R CB -0.160 30.107 30.300 -0.054 0.000 0.884 80 R HN 0.228 nan 8.270 nan 0.000 0.462 81 I N 1.202 121.752 120.570 -0.034 0.000 2.264 81 I HA -0.197 3.973 4.170 0.000 0.000 0.248 81 I C 1.069 177.173 176.117 -0.021 0.000 1.111 81 I CA 1.118 62.405 61.300 -0.022 0.000 1.382 81 I CB -0.855 37.137 38.000 -0.013 0.000 1.060 81 I HN 0.036 nan 8.210 nan 0.000 0.418 82 R N 2.020 122.506 120.500 -0.024 0.000 2.623 82 R HA -0.039 4.301 4.340 0.000 0.000 0.271 82 R C 0.842 177.128 176.300 -0.024 0.000 1.043 82 R CA 0.150 56.236 56.100 -0.023 0.000 1.083 82 R CB 0.215 30.500 30.300 -0.025 0.000 0.974 82 R HN 0.296 nan 8.270 nan 0.000 0.436 83 D N 1.613 122.000 120.400 -0.021 0.000 2.355 83 D HA -0.041 4.599 4.640 0.000 0.000 0.218 83 D C 0.625 176.910 176.300 -0.025 0.000 1.004 83 D CA 0.759 54.746 54.000 -0.021 0.000 0.880 83 D CB 0.424 41.214 40.800 -0.017 0.000 0.911 83 D HN 0.486 nan 8.370 nan 0.000 0.528 84 N N -0.262 118.421 118.700 -0.028 0.000 2.305 84 N HA -0.031 4.709 4.740 0.000 0.000 0.179 84 N C 0.443 175.931 175.510 -0.038 0.000 1.019 84 N CA 0.179 53.210 53.050 -0.033 0.000 0.869 84 N CB 0.388 38.855 38.487 -0.034 0.000 1.000 84 N HN -0.146 nan 8.380 nan 0.000 0.431 85 V N 3.291 123.181 119.914 -0.039 0.000 2.425 85 V HA 0.012 4.132 4.120 0.000 0.000 0.276 85 V C 1.145 177.207 176.094 -0.053 0.000 1.017 85 V CA 0.407 62.677 62.300 -0.051 0.000 1.062 85 V CB 0.138 31.927 31.823 -0.055 0.000 0.997 85 V HN 0.430 nan 8.190 nan 0.000 0.476 86 R N 3.160 123.621 120.500 -0.064 0.000 2.472 86 R HA 0.412 4.752 4.340 0.000 0.000 0.279 86 R C 0.180 176.446 176.300 -0.057 0.000 0.953 86 R CA -0.543 55.525 56.100 -0.055 0.000 1.088 86 R CB 0.735 31.004 30.300 -0.051 0.000 1.197 86 R HN 0.415 nan 8.270 nan 0.000 0.536 87 R N 0.827 121.282 120.500 -0.075 0.000 2.536 87 R HA 0.375 4.715 4.340 0.000 0.000 0.269 87 R C -1.835 174.426 176.300 -0.064 0.000 1.113 87 R CA -0.768 55.297 56.100 -0.059 0.000 0.948 87 R CB 2.603 32.864 30.300 -0.065 0.000 1.237 87 R HN -0.039 nan 8.270 nan 0.000 0.441 88 V N 4.145 124.028 119.914 -0.052 0.000 2.447 88 V HA 0.489 4.609 4.120 0.000 0.000 0.292 88 V C -0.298 175.767 176.094 -0.048 0.000 1.021 88 V CA -0.534 61.725 62.300 -0.067 0.000 0.850 88 V CB 1.903 33.670 31.823 -0.095 0.000 1.005 88 V HN 0.668 nan 8.190 nan 0.000 0.426 89 M N 6.263 125.846 119.600 -0.028 0.000 2.085 89 M HA 0.626 5.106 4.480 0.000 0.000 0.309 89 M C -1.480 174.802 176.300 -0.029 0.000 0.947 89 M CA -0.396 54.897 55.300 -0.012 0.000 0.918 89 M CB 1.450 34.071 32.600 0.035 0.000 1.504 89 M HN 0.436 nan 8.290 nan 0.000 0.420 90 V N 5.184 125.058 119.914 -0.066 0.000 2.617 90 V HA 0.698 4.818 4.120 0.000 0.000 0.298 90 V C -0.343 175.732 176.094 -0.031 0.000 1.048 90 V CA -0.618 61.631 62.300 -0.086 0.000 0.964 90 V CB 1.747 33.460 31.823 -0.184 0.000 1.004 90 V HN 0.671 nan 8.190 nan 0.000 0.466 91 V N 2.818 122.753 119.914 0.034 0.000 2.971 91 V HA 0.378 4.498 4.120 0.000 0.000 0.309 91 V C -0.320 175.921 176.094 0.245 0.000 1.130 91 V CA -1.276 61.090 62.300 0.109 0.000 0.964 91 V CB 2.328 34.214 31.823 0.104 0.000 1.029 91 V HN 0.798 nan 8.190 nan 0.000 0.427 92 K N 2.039 122.595 120.400 0.262 0.000 2.383 92 K HA 0.325 4.645 4.320 0.000 0.000 0.286 92 K C 0.307 176.962 176.600 0.091 0.000 1.051 92 K CA -0.066 56.346 56.287 0.208 0.000 0.974 92 K CB 0.662 33.242 32.500 0.134 0.000 0.968 92 K HN 0.756 nan 8.250 nan 0.000 0.475 93 S N 3.164 118.885 115.700 0.034 0.000 2.569 93 S HA -0.022 4.448 4.470 0.000 0.000 0.274 93 S C -0.000 174.624 174.600 0.041 0.000 1.353 93 S CA -0.307 57.924 58.200 0.052 0.000 1.023 93 S CB 0.404 63.619 63.200 0.024 0.000 0.876 93 S HN 0.584 nan 8.310 nan 0.000 0.540 94 Q N -0.278 119.563 119.800 0.068 0.000 2.527 94 Q HA 0.368 4.708 4.340 0.000 0.000 0.280 94 Q C -1.793 174.251 176.000 0.074 0.000 0.977 94 Q CA -0.937 54.901 55.803 0.059 0.000 0.837 94 Q CB 1.110 29.882 28.738 0.057 0.000 1.454 94 Q HN 0.585 nan 8.270 nan 0.000 0.387 95 E N 2.517 122.757 120.200 0.067 0.000 2.384 95 E HA 0.166 4.516 4.350 0.000 0.000 0.266 95 E C -1.940 174.715 176.600 0.092 0.000 1.012 95 E CA -1.530 54.911 56.400 0.068 0.000 0.901 95 E CB 0.199 29.931 29.700 0.054 0.000 0.967 95 E HN 0.320 nan 8.360 nan 0.000 0.435 96 P HA -0.100 nan 4.420 nan 0.000 0.258 96 P C -0.800 176.566 177.300 0.109 0.000 1.187 96 P CA 0.446 63.599 63.100 0.087 0.000 0.767 96 P CB -0.031 31.694 31.700 0.042 0.000 0.770 97 F N 4.450 124.407 119.950 0.011 0.000 2.399 97 F HA 0.332 4.859 4.527 0.000 0.000 0.342 97 F C -0.058 175.744 175.800 0.004 0.000 1.106 97 F CA -0.334 57.671 58.000 0.008 0.000 1.196 97 F CB 0.654 39.660 39.000 0.010 0.000 1.163 97 F HN 0.143 nan 8.300 nan 0.000 0.547 98 L N 6.488 127.445 121.223 -0.444 0.000 2.372 98 L HA 0.606 4.946 4.340 0.000 0.000 0.273 98 L C -0.288 176.439 176.870 -0.238 0.000 0.989 98 L CA -0.870 53.839 54.840 -0.217 0.000 0.841 98 L CB 1.172 43.119 42.059 -0.187 0.000 1.225 98 L HN 0.743 nan 8.230 nan 0.000 0.414 99 A N 2.207 125.020 122.820 -0.012 0.000 2.252 99 A HA 0.416 4.736 4.320 0.000 0.000 0.305 99 A C 0.508 178.087 177.584 -0.008 0.000 1.097 99 A CA -0.394 51.660 52.037 0.028 0.000 0.849 99 A CB 0.258 19.331 19.000 0.123 0.000 1.142 99 A HN 0.921 nan 8.150 nan 0.000 0.499 100 N N -1.296 117.403 118.700 -0.001 0.000 2.666 100 N HA -0.107 4.633 4.740 0.000 0.000 0.274 100 N C 0.348 175.840 175.510 -0.029 0.000 1.043 100 N CA 0.248 53.292 53.050 -0.010 0.000 0.782 100 N CB -0.823 37.664 38.487 -0.000 0.000 0.912 100 N HN 1.163 nan 8.380 nan 0.000 0.556 101 A N 0.000 122.792 122.820 -0.047 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 101 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486