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 1ka8_1_E DATA FIRST_RESID 1 DATA SEQUENCE DADPTFDFIG YLETLPQTSG MYMGNASIIP RNYRKYLYHA YLAYMEANGY DATA SEQUENCE RNVLSLKMFG LGLPVMLKEY GLNYEKRHTK QGIQTNLTLK EESYGDWLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.335 176.300 0.058 0.000 2.045 1 D CA 0.000 54.029 54.000 0.048 0.000 0.868 1 D CB 0.000 40.819 40.800 0.032 0.000 0.688 2 A N 1.945 124.820 122.820 0.092 0.000 2.337 2 A HA 0.283 4.603 4.320 0.000 0.000 0.227 2 A C 0.607 178.249 177.584 0.096 0.000 1.259 2 A CA 0.609 52.720 52.037 0.122 0.000 0.870 2 A CB -0.508 18.630 19.000 0.230 0.000 0.927 2 A HN 0.606 nan 8.150 nan 0.000 0.497 3 D N 0.011 120.438 120.400 0.046 0.000 2.956 3 D HA -0.151 4.489 4.640 0.000 0.000 0.206 3 D C -1.536 174.837 176.300 0.121 0.000 1.269 3 D CA 0.738 54.774 54.000 0.060 0.000 0.694 3 D CB -0.176 40.658 40.800 0.056 0.000 0.910 3 D HN 0.282 nan 8.370 nan 0.000 0.389 4 P HA -0.136 nan 4.420 nan 0.000 0.216 4 P C 1.483 178.861 177.300 0.130 0.000 1.153 4 P CA 1.346 64.453 63.100 0.011 0.000 0.848 4 P CB 0.080 31.460 31.700 -0.532 0.000 0.787 5 T N -0.697 113.959 114.554 0.169 0.000 2.737 5 T HA -0.212 4.138 4.350 0.000 0.000 0.269 5 T C 1.467 176.327 174.700 0.266 0.000 1.040 5 T CA 1.233 63.531 62.100 0.330 0.000 1.142 5 T CB -1.097 67.954 68.868 0.305 0.000 0.861 5 T HN 0.045 nan 8.240 nan 0.000 0.456 6 F N 2.455 122.484 119.950 0.132 0.000 2.102 6 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 6 F C 1.989 177.918 175.800 0.216 0.000 1.105 6 F CA 1.337 59.439 58.000 0.170 0.000 1.239 6 F CB -0.331 38.742 39.000 0.122 0.000 0.991 6 F HN 0.065 nan 8.300 nan 0.000 0.474 7 D N 0.024 120.555 120.400 0.219 0.000 2.117 7 D HA -0.241 4.399 4.640 0.000 0.000 0.197 7 D C 2.165 178.399 176.300 -0.111 0.000 0.987 7 D CA 1.534 55.622 54.000 0.148 0.000 0.829 7 D CB -0.890 40.123 40.800 0.354 0.000 0.961 7 D HN 0.363 nan 8.370 nan 0.000 0.460 8 F N 2.002 121.628 119.950 -0.540 0.000 2.091 8 F HA -0.188 4.340 4.527 0.000 0.000 0.299 8 F C 2.178 177.746 175.800 -0.387 0.000 1.103 8 F CA 1.123 58.587 58.000 -0.893 0.000 1.228 8 F CB -0.520 37.946 39.000 -0.890 0.000 0.984 8 F HN -0.146 nan 8.300 nan 0.000 0.477 9 I N 0.408 120.653 120.570 -0.541 0.000 2.657 9 I HA -0.227 3.943 4.170 0.000 0.000 0.261 9 I C 2.506 177.992 176.117 -1.051 0.000 1.212 9 I CA 1.130 61.995 61.300 -0.726 0.000 1.453 9 I CB -1.162 36.546 38.000 -0.487 0.000 1.092 9 I HN 0.360 nan 8.210 nan 0.000 0.452 10 G N -0.457 107.794 108.800 -0.915 0.000 2.534 10 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 10 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 10 G C 1.089 175.625 174.900 -0.607 0.000 1.128 10 G CA 0.178 44.760 45.100 -0.865 0.000 0.784 10 G HN 0.375 nan 8.290 nan 0.000 0.542 11 Y N 0.239 120.282 120.300 -0.429 0.000 2.495 11 Y HA 0.439 4.989 4.550 0.000 0.000 0.293 11 Y C 0.680 176.433 175.900 -0.245 0.000 1.186 11 Y CA -0.244 57.742 58.100 -0.190 0.000 1.266 11 Y CB 0.080 38.587 38.460 0.079 0.000 1.101 11 Y HN -0.041 nan 8.280 nan 0.000 0.517 12 L N 0.195 121.242 121.223 -0.295 0.000 2.334 12 L HA 0.465 4.805 4.340 0.000 0.000 0.276 12 L C -0.311 176.457 176.870 -0.170 0.000 1.014 12 L CA -0.666 54.039 54.840 -0.224 0.000 0.815 12 L CB 2.083 43.956 42.059 -0.309 0.000 1.268 12 L HN -0.000 nan 8.230 nan 0.000 0.428 13 E N 0.564 120.717 120.200 -0.080 0.000 2.312 13 E HA 0.452 4.802 4.350 0.000 0.000 0.267 13 E C -1.180 175.406 176.600 -0.023 0.000 0.894 13 E CA -0.734 55.637 56.400 -0.048 0.000 0.773 13 E CB 2.550 32.242 29.700 -0.015 0.000 1.241 13 E HN 0.454 nan 8.360 nan 0.000 0.432 14 T N 2.057 116.602 114.554 -0.014 0.000 2.909 14 T HA 0.429 4.779 4.350 0.000 0.000 0.286 14 T C -0.100 174.601 174.700 0.002 0.000 1.002 14 T CA -0.508 61.594 62.100 0.004 0.000 1.074 14 T CB 0.454 69.328 68.868 0.010 0.000 0.984 14 T HN 0.170 nan 8.240 nan 0.000 0.495 15 L N 3.320 124.544 121.223 0.002 0.000 2.334 15 L HA 0.363 4.703 4.340 0.000 0.000 0.270 15 L C -1.555 175.310 176.870 -0.008 0.000 1.018 15 L CA -2.502 52.335 54.840 -0.005 0.000 0.811 15 L CB 1.649 43.701 42.059 -0.011 0.000 1.271 15 L HN 0.403 nan 8.230 nan 0.000 0.443 16 P HA -0.114 nan 4.420 nan 0.000 0.228 16 P C -0.613 176.678 177.300 -0.016 0.000 1.151 16 P CA 0.972 64.066 63.100 -0.010 0.000 0.770 16 P CB 0.131 31.826 31.700 -0.008 0.000 0.786 17 Q N -3.419 116.369 119.800 -0.021 0.000 2.522 17 Q HA 0.136 4.476 4.340 0.000 0.000 0.285 17 Q C -0.688 175.288 176.000 -0.039 0.000 0.982 17 Q CA -0.644 55.142 55.803 -0.028 0.000 0.805 17 Q CB -0.114 28.610 28.738 -0.024 0.000 1.457 17 Q HN -0.310 nan 8.270 nan 0.000 0.394 18 T N 1.540 116.064 114.554 -0.050 0.000 4.216 18 T HA 0.144 4.494 4.350 0.000 0.000 0.221 18 T C 0.261 174.918 174.700 -0.072 0.000 0.939 18 T CA 1.042 63.102 62.100 -0.067 0.000 1.218 18 T CB -1.165 67.655 68.868 -0.080 0.000 1.266 18 T HN 0.572 nan 8.240 nan 0.000 0.917 19 S N 1.027 116.681 115.700 -0.076 0.000 2.900 19 S HA 0.403 4.873 4.470 0.000 0.000 0.253 19 S C 1.169 175.687 174.600 -0.136 0.000 1.029 19 S CA -0.190 57.950 58.200 -0.100 0.000 1.096 19 S CB 0.383 63.546 63.200 -0.062 0.000 1.067 19 S HN 0.589 nan 8.310 nan 0.000 0.610 20 G N 2.119 110.848 108.800 -0.119 0.000 2.580 20 G HA2 0.468 4.428 3.960 0.000 0.000 0.225 20 G HA3 0.468 4.428 3.960 0.000 0.000 0.225 20 G C 0.286 175.068 174.900 -0.197 0.000 1.521 20 G CA -0.824 44.212 45.100 -0.107 0.000 1.068 20 G HN 0.417 nan 8.290 nan 0.000 0.564 21 M N -0.564 118.976 119.600 -0.100 0.000 2.207 21 M HA 0.206 4.686 4.480 0.000 0.000 0.311 21 M C -0.904 175.326 176.300 -0.116 0.000 1.127 21 M CA 0.529 55.774 55.300 -0.092 0.000 1.181 21 M CB 0.469 33.111 32.600 0.069 0.000 1.409 21 M HN 0.366 nan 8.290 nan 0.000 0.461 22 Y N 0.610 120.962 120.300 0.086 0.000 2.342 22 Y HA 0.286 4.836 4.550 0.000 0.000 0.334 22 Y C 0.274 176.317 175.900 0.238 0.000 1.067 22 Y CA -0.827 57.368 58.100 0.159 0.000 1.128 22 Y CB 1.276 39.872 38.460 0.226 0.000 1.200 22 Y HN 0.532 nan 8.280 nan 0.000 0.464 23 M N 4.252 124.076 119.600 0.372 0.000 3.237 23 M HA 0.281 4.761 4.480 0.000 0.000 0.266 23 M C 0.641 177.069 176.300 0.212 0.000 1.456 23 M CA -0.142 55.340 55.300 0.303 0.000 1.593 23 M CB -0.931 31.819 32.600 0.250 0.000 1.129 23 M HN 0.762 nan 8.290 nan 0.000 0.547 24 G N 3.197 112.123 108.800 0.209 0.000 2.224 24 G HA2 -0.012 3.949 3.960 0.000 0.000 0.357 24 G HA3 -0.012 3.949 3.960 0.000 0.000 0.357 24 G C -0.196 174.598 174.900 -0.175 0.000 1.436 24 G CA 0.086 45.066 45.100 -0.200 0.000 1.070 24 G HN 0.855 nan 8.290 nan 0.000 0.556 25 N N -3.057 115.495 118.700 -0.247 0.000 2.823 25 N HA 0.359 5.099 4.740 0.000 0.000 0.251 25 N C 0.618 176.174 175.510 0.076 0.000 1.392 25 N CA -0.158 52.823 53.050 -0.115 0.000 0.864 25 N CB 1.218 39.620 38.487 -0.141 0.000 1.481 25 N HN 0.582 nan 8.380 nan 0.000 0.508 26 A N 0.574 123.465 122.820 0.119 0.000 2.076 26 A HA -0.148 4.172 4.320 0.000 0.000 0.220 26 A C 2.184 179.829 177.584 0.102 0.000 1.160 26 A CA 2.179 54.335 52.037 0.198 0.000 0.653 26 A CB -0.699 18.399 19.000 0.164 0.000 0.801 26 A HN 0.715 nan 8.150 nan 0.000 0.455 27 S N -0.497 115.223 115.700 0.033 0.000 2.357 27 S HA 0.018 4.488 4.470 0.000 0.000 0.221 27 S C 0.852 175.450 174.600 -0.003 0.000 1.031 27 S CA 0.110 58.311 58.200 0.002 0.000 0.982 27 S CB -0.543 62.639 63.200 -0.028 0.000 0.853 27 S HN 0.475 nan 8.310 nan 0.000 0.458 28 I N 4.308 124.859 120.570 -0.033 0.000 2.943 28 I HA -0.102 4.068 4.170 0.000 0.000 0.296 28 I C 1.419 177.562 176.117 0.045 0.000 1.220 28 I CA -0.424 60.850 61.300 -0.045 0.000 1.409 28 I CB 0.110 37.984 38.000 -0.210 0.000 1.374 28 I HN 0.310 nan 8.210 nan 0.000 0.545 29 I N 7.235 127.811 120.570 0.010 0.000 2.951 29 I HA 0.099 4.269 4.170 0.000 0.000 0.203 29 I C -1.418 174.683 176.117 -0.027 0.000 1.047 29 I CA -0.290 61.004 61.300 -0.009 0.000 1.399 29 I CB -2.818 35.177 38.000 -0.008 0.000 1.246 29 I HN 0.297 nan 8.210 nan 0.000 0.411 30 P HA -0.066 nan 4.420 nan 0.000 0.245 30 P C -0.255 177.020 177.300 -0.042 0.000 1.123 30 P CA 0.507 63.595 63.100 -0.019 0.000 0.853 30 P CB 0.006 31.716 31.700 0.017 0.000 0.786 31 R N 3.201 123.566 120.500 -0.225 0.000 2.811 31 R HA 0.136 4.476 4.340 0.000 0.000 0.265 31 R C 0.708 176.853 176.300 -0.258 0.000 1.026 31 R CA 0.429 56.203 56.100 -0.544 0.000 1.142 31 R CB -0.149 29.509 30.300 -1.071 0.000 1.027 31 R HN 0.415 nan 8.270 nan 0.000 0.465 32 N N 1.376 120.102 118.700 0.044 0.000 2.675 32 N HA 0.058 4.798 4.740 0.000 0.000 0.254 32 N C -0.100 175.470 175.510 0.100 0.000 1.224 32 N CA -0.102 52.994 53.050 0.078 0.000 0.777 32 N CB 0.350 38.950 38.487 0.189 0.000 1.256 32 N HN 0.428 nan 8.380 nan 0.000 0.531 33 Y N 1.368 121.802 120.300 0.223 0.000 2.384 33 Y HA -0.057 4.493 4.550 -0.000 0.000 0.289 33 Y C 2.096 178.099 175.900 0.171 0.000 1.152 33 Y CA 1.081 59.309 58.100 0.213 0.000 1.258 33 Y CB 0.308 38.855 38.460 0.144 0.000 0.979 33 Y HN 0.295 nan 8.280 nan 0.000 0.549 34 R N -0.272 120.362 120.500 0.223 0.000 2.223 34 R HA -0.005 4.335 4.340 0.000 0.000 0.198 34 R C 2.004 178.339 176.300 0.058 0.000 0.984 34 R CA 0.628 56.813 56.100 0.141 0.000 1.018 34 R CB 0.024 30.401 30.300 0.128 0.000 0.945 34 R HN 0.252 nan 8.270 nan 0.000 0.479 35 K N 0.246 120.612 120.400 -0.057 0.000 2.168 35 K HA 0.033 4.353 4.320 0.000 0.000 0.201 35 K C -0.317 176.095 176.600 -0.314 0.000 1.049 35 K CA 0.633 56.752 56.287 -0.280 0.000 0.974 35 K CB 0.379 32.515 32.500 -0.608 0.000 0.792 35 K HN -0.015 nan 8.250 nan 0.000 0.463 36 Y N 1.244 121.629 120.300 0.141 0.000 2.331 36 Y HA 0.166 4.716 4.550 0.000 0.000 0.338 36 Y C 1.000 176.999 175.900 0.165 0.000 0.976 36 Y CA -0.666 57.479 58.100 0.075 0.000 1.137 36 Y CB 1.494 39.773 38.460 -0.302 0.000 1.172 36 Y HN -0.041 nan 8.280 nan 0.000 0.478 37 L N 2.528 123.957 121.223 0.343 0.000 2.013 37 L HA -0.302 4.038 4.340 0.000 0.000 0.212 37 L C 1.972 179.006 176.870 0.274 0.000 1.073 37 L CA 1.789 56.845 54.840 0.360 0.000 0.753 37 L CB -0.188 42.104 42.059 0.388 0.000 0.890 37 L HN 0.810 nan 8.230 nan 0.000 0.432 38 Y N -0.221 120.117 120.300 0.064 0.000 2.274 38 Y HA -0.285 4.265 4.550 -0.000 0.000 0.290 38 Y C 2.567 178.513 175.900 0.076 0.000 1.145 38 Y CA 1.812 59.819 58.100 -0.155 0.000 1.203 38 Y CB -0.267 38.129 38.460 -0.107 0.000 0.984 38 Y HN 0.331 nan 8.280 nan 0.000 0.533 39 H N -0.738 118.383 119.070 0.086 0.000 2.321 39 H HA -0.058 4.498 4.556 0.000 0.000 0.300 39 H C 2.359 177.817 175.328 0.217 0.000 1.087 39 H CA 1.193 57.274 56.048 0.056 0.000 1.319 39 H CB -0.961 28.842 29.762 0.068 0.000 1.379 39 H HN 0.398 nan 8.280 nan 0.000 0.501 40 A N 0.451 123.525 122.820 0.424 0.000 1.892 40 A HA -0.277 4.043 4.320 0.000 0.000 0.218 40 A C 2.326 179.866 177.584 -0.073 0.000 1.188 40 A CA 1.929 54.240 52.037 0.458 0.000 0.631 40 A CB -1.260 18.101 19.000 0.602 0.000 0.822 40 A HN 0.528 nan 8.150 nan 0.000 0.447 41 Y N 0.313 120.194 120.300 -0.699 0.000 2.081 41 Y HA -0.237 4.313 4.550 0.000 0.000 0.280 41 Y C 1.938 177.317 175.900 -0.868 0.000 1.163 41 Y CA 1.884 59.089 58.100 -1.492 0.000 1.135 41 Y CB -0.494 37.064 38.460 -1.504 0.000 0.970 41 Y HN 0.193 nan 8.280 nan 0.000 0.498 42 L N 0.564 121.383 121.223 -0.673 0.000 2.013 42 L HA -0.248 4.092 4.340 0.000 0.000 0.212 42 L C 2.808 179.467 176.870 -0.352 0.000 1.073 42 L CA 2.062 56.584 54.840 -0.530 0.000 0.753 42 L CB -2.006 39.881 42.059 -0.286 0.000 0.890 42 L HN 0.400 nan 8.230 nan 0.000 0.432 43 A N -1.522 121.188 122.820 -0.183 0.000 1.892 43 A HA -0.320 4.000 4.320 0.000 0.000 0.218 43 A C 2.355 179.817 177.584 -0.204 0.000 1.188 43 A CA 2.052 53.940 52.037 -0.248 0.000 0.631 43 A CB -1.098 17.691 19.000 -0.351 0.000 0.822 43 A HN 0.511 nan 8.150 nan 0.000 0.447 44 Y N -0.128 119.851 120.300 -0.536 0.000 2.089 44 Y HA -0.261 4.289 4.550 0.000 0.000 0.282 44 Y C 2.504 178.127 175.900 -0.461 0.000 1.139 44 Y CA 2.269 59.946 58.100 -0.705 0.000 1.123 44 Y CB -0.254 37.493 38.460 -1.190 0.000 0.980 44 Y HN 0.217 nan 8.280 nan 0.000 0.493 45 M N 0.548 120.020 119.600 -0.214 0.000 2.089 45 M HA -0.298 4.182 4.480 0.000 0.000 0.257 45 M C 2.215 178.459 176.300 -0.094 0.000 1.071 45 M CA 1.983 57.205 55.300 -0.130 0.000 1.096 45 M CB -1.382 30.943 32.600 -0.458 0.000 1.330 45 M HN 0.478 nan 8.290 nan 0.000 0.403 46 E N 0.060 120.149 120.200 -0.186 0.000 2.106 46 E HA -0.112 4.238 4.350 0.000 0.000 0.192 46 E C 1.900 178.401 176.600 -0.165 0.000 0.984 46 E CA 1.306 57.618 56.400 -0.147 0.000 0.806 46 E CB 0.074 29.691 29.700 -0.139 0.000 0.750 46 E HN 0.455 nan 8.360 nan 0.000 0.458 47 A N 1.139 123.839 122.820 -0.200 0.000 2.019 47 A HA -0.123 4.197 4.320 0.000 0.000 0.219 47 A C 1.680 179.123 177.584 -0.235 0.000 1.164 47 A CA 1.116 53.038 52.037 -0.192 0.000 0.644 47 A CB -0.282 18.625 19.000 -0.154 0.000 0.805 47 A HN 0.237 nan 8.150 nan 0.000 0.449 48 N N -0.832 117.700 118.700 -0.280 0.000 2.251 48 N HA 0.206 4.946 4.740 0.000 0.000 0.217 48 N C 0.714 175.978 175.510 -0.411 0.000 1.124 48 N CA 0.655 53.542 53.050 -0.272 0.000 0.843 48 N CB 0.502 38.864 38.487 -0.209 0.000 1.024 48 N HN 0.554 nan 8.380 nan 0.000 0.501 49 G N 1.148 109.753 108.800 -0.324 0.000 2.198 49 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 49 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 49 G C -0.663 173.953 174.900 -0.472 0.000 1.042 49 G CA -0.012 44.865 45.100 -0.372 0.000 0.791 49 G HN 0.407 nan 8.290 nan 0.000 0.502 50 Y N -0.858 119.382 120.300 -0.099 0.000 2.328 50 Y HA 0.552 5.102 4.550 0.000 0.000 0.337 50 Y C 1.441 177.288 175.900 -0.087 0.000 0.966 50 Y CA -1.236 56.818 58.100 -0.077 0.000 1.136 50 Y CB 1.395 39.811 38.460 -0.073 0.000 1.170 50 Y HN 0.118 nan 8.280 nan 0.000 0.470 51 R N -0.141 120.408 120.500 0.081 0.000 2.173 51 R HA 0.026 4.366 4.340 0.000 0.000 0.208 51 R C -0.263 176.061 176.300 0.040 0.000 1.035 51 R CA 0.211 56.328 56.100 0.029 0.000 1.004 51 R CB -0.408 29.900 30.300 0.012 0.000 0.917 51 R HN 0.488 nan 8.270 nan 0.000 0.462 52 N N 1.464 120.210 118.700 0.075 0.000 2.420 52 N HA 0.207 4.947 4.740 0.000 0.000 0.249 52 N C -1.003 174.540 175.510 0.054 0.000 1.033 52 N CA -0.494 52.595 53.050 0.065 0.000 0.944 52 N CB 1.629 40.160 38.487 0.073 0.000 1.113 52 N HN -0.123 nan 8.380 nan 0.000 0.502 53 V N 2.705 122.650 119.914 0.052 0.000 2.715 53 V HA 0.356 4.476 4.120 0.000 0.000 0.310 53 V C 0.569 176.791 176.094 0.213 0.000 1.054 53 V CA -1.123 61.223 62.300 0.077 0.000 0.928 53 V CB 2.002 33.795 31.823 -0.050 0.000 1.007 53 V HN 0.589 nan 8.190 nan 0.000 0.437 54 L N 3.397 124.834 121.223 0.356 0.000 2.485 54 L HA 0.177 4.517 4.340 0.000 0.000 0.275 54 L C 1.004 178.105 176.870 0.385 0.000 1.207 54 L CA 0.255 55.289 54.840 0.324 0.000 0.855 54 L CB 0.952 43.206 42.059 0.325 0.000 1.114 54 L HN 0.909 nan 8.230 nan 0.000 0.485 55 S N 2.268 118.115 115.700 0.245 0.000 2.589 55 S HA 0.043 4.513 4.470 0.000 0.000 0.265 55 S C 0.876 175.522 174.600 0.076 0.000 1.342 55 S CA -0.741 57.563 58.200 0.174 0.000 1.005 55 S CB 1.030 64.278 63.200 0.078 0.000 0.909 55 S HN 0.560 nan 8.310 nan 0.000 0.555 56 L N 1.271 122.329 121.223 -0.275 0.000 2.042 56 L HA -0.056 4.284 4.340 0.000 0.000 0.210 56 L C 2.433 179.222 176.870 -0.135 0.000 1.076 56 L CA 2.075 56.569 54.840 -0.577 0.000 0.749 56 L CB -1.374 40.257 42.059 -0.713 0.000 0.893 56 L HN 0.995 nan 8.230 nan 0.000 0.432 57 K N -1.280 119.073 120.400 -0.079 0.000 2.009 57 K HA -0.209 4.111 4.320 0.000 0.000 0.210 57 K C 2.032 178.630 176.600 -0.002 0.000 1.049 57 K CA 1.893 58.163 56.287 -0.028 0.000 0.929 57 K CB -0.119 32.371 32.500 -0.016 0.000 0.714 57 K HN 0.253 nan 8.250 nan 0.000 0.440 58 M N 0.050 119.668 119.600 0.030 0.000 2.132 58 M HA -0.118 4.362 4.480 0.000 0.000 0.263 58 M C 2.154 178.465 176.300 0.019 0.000 1.065 58 M CA 1.253 56.573 55.300 0.034 0.000 1.122 58 M CB -0.953 31.686 32.600 0.065 0.000 1.365 58 M HN 0.186 nan 8.290 nan 0.000 0.411 59 F N 1.153 121.063 119.950 -0.066 0.000 2.095 59 F HA -0.128 4.399 4.527 0.000 0.000 0.298 59 F C 2.213 177.937 175.800 -0.127 0.000 1.104 59 F CA 1.925 59.847 58.000 -0.130 0.000 1.232 59 F CB -0.955 37.987 39.000 -0.097 0.000 0.987 59 F HN 0.187 nan 8.300 nan 0.000 0.475 60 G N 1.238 109.947 108.800 -0.152 0.000 2.476 60 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 60 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 60 G C 1.775 176.535 174.900 -0.233 0.000 1.164 60 G CA 0.970 45.947 45.100 -0.206 0.000 0.768 60 G HN 0.391 nan 8.290 nan 0.000 0.560 61 L N 0.937 122.073 121.223 -0.146 0.000 1.989 61 L HA -0.078 4.262 4.340 0.000 0.000 0.211 61 L C 3.116 179.893 176.870 -0.156 0.000 1.071 61 L CA 2.177 56.953 54.840 -0.106 0.000 0.749 61 L CB -1.375 40.650 42.059 -0.058 0.000 0.890 61 L HN 0.366 nan 8.230 nan 0.000 0.431 62 G N -0.321 108.355 108.800 -0.207 0.000 2.418 62 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 62 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 62 G C 1.592 176.316 174.900 -0.294 0.000 1.158 62 G CA 0.724 45.703 45.100 -0.203 0.000 0.771 62 G HN 0.275 nan 8.290 nan 0.000 0.545 63 L N 2.392 123.288 121.223 -0.546 0.000 2.012 63 L HA -0.168 4.173 4.340 0.000 0.000 0.236 63 L C 0.432 177.030 176.870 -0.453 0.000 1.099 63 L CA 3.174 57.626 54.840 -0.647 0.000 0.821 63 L CB -1.419 40.087 42.059 -0.923 0.000 0.918 63 L HN 0.210 nan 8.230 nan 0.000 0.445 64 P HA -0.148 nan 4.420 nan 0.000 0.217 64 P C 1.940 179.211 177.300 -0.049 0.000 1.148 64 P CA 1.944 64.957 63.100 -0.144 0.000 0.828 64 P CB -0.105 31.654 31.700 0.098 0.000 0.783 65 V N 0.068 119.947 119.914 -0.059 0.000 2.244 65 V HA -0.221 3.899 4.120 0.000 0.000 0.244 65 V C 2.886 179.005 176.094 0.041 0.000 1.042 65 V CA 2.079 64.377 62.300 -0.004 0.000 1.006 65 V CB -1.210 30.606 31.823 -0.011 0.000 0.641 65 V HN -0.003 nan 8.190 nan 0.000 0.446 66 M N -0.740 118.888 119.600 0.048 0.000 2.149 66 M HA -0.164 4.316 4.480 0.000 0.000 0.261 66 M C 2.143 178.561 176.300 0.198 0.000 1.064 66 M CA 1.798 57.211 55.300 0.189 0.000 1.102 66 M CB -0.423 32.286 32.600 0.182 0.000 1.369 66 M HN 0.259 nan 8.290 nan 0.000 0.408 67 L N -0.251 120.993 121.223 0.034 0.000 2.046 67 L HA -0.221 4.120 4.340 0.000 0.000 0.208 67 L C 2.522 179.458 176.870 0.111 0.000 1.077 67 L CA 1.197 56.055 54.840 0.030 0.000 0.747 67 L CB -0.657 41.367 42.059 -0.059 0.000 0.896 67 L HN 0.233 nan 8.230 nan 0.000 0.432 68 K N 0.772 121.224 120.400 0.087 0.000 2.147 68 K HA -0.182 4.138 4.320 0.000 0.000 0.205 68 K C 1.803 178.462 176.600 0.099 0.000 1.049 68 K CA 1.383 57.719 56.287 0.082 0.000 0.936 68 K CB -0.088 32.448 32.500 0.059 0.000 0.722 68 K HN 0.295 nan 8.250 nan 0.000 0.446 69 E N -1.069 119.210 120.200 0.133 0.000 2.153 69 E HA -0.178 4.172 4.350 0.000 0.000 0.194 69 E C 1.031 177.674 176.600 0.072 0.000 0.988 69 E CA 1.048 57.515 56.400 0.112 0.000 0.811 69 E CB -0.104 29.714 29.700 0.197 0.000 0.746 69 E HN 0.434 nan 8.360 nan 0.000 0.466 70 Y N -0.245 120.084 120.300 0.049 0.000 2.466 70 Y HA 0.179 4.729 4.550 -0.000 0.000 0.272 70 Y C 1.397 177.295 175.900 -0.003 0.000 1.169 70 Y CA 0.445 58.546 58.100 0.001 0.000 1.285 70 Y CB 0.844 39.244 38.460 -0.101 0.000 1.078 70 Y HN 0.065 nan 8.280 nan 0.000 0.523 71 G N 0.807 109.687 108.800 0.133 0.000 2.182 71 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 71 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 71 G C -0.325 174.616 174.900 0.068 0.000 1.042 71 G CA 0.022 45.171 45.100 0.081 0.000 0.775 71 G HN 0.282 nan 8.290 nan 0.000 0.501 72 L N -0.405 120.862 121.223 0.073 0.000 2.319 72 L HA 0.573 4.913 4.340 0.000 0.000 0.267 72 L C -0.352 176.553 176.870 0.057 0.000 1.011 72 L CA -1.310 53.558 54.840 0.047 0.000 0.818 72 L CB 1.604 43.675 42.059 0.020 0.000 1.316 72 L HN 0.006 nan 8.230 nan 0.000 0.432 73 N N 1.250 119.983 118.700 0.055 0.000 2.501 73 N HA 0.161 4.901 4.740 0.000 0.000 0.245 73 N C -0.931 174.642 175.510 0.106 0.000 0.974 73 N CA -0.445 52.646 53.050 0.068 0.000 0.941 73 N CB 1.063 39.571 38.487 0.036 0.000 1.122 73 N HN 0.358 nan 8.380 nan 0.000 0.507 74 Y N 1.626 121.912 120.300 -0.022 0.000 2.610 74 Y HA 0.125 4.675 4.550 0.000 0.000 0.332 74 Y C -0.159 175.726 175.900 -0.025 0.000 1.201 74 Y CA 0.203 58.284 58.100 -0.031 0.000 1.465 74 Y CB 0.538 38.974 38.460 -0.040 0.000 1.283 74 Y HN 0.382 nan 8.280 nan 0.000 0.563 75 E N 4.658 124.556 120.200 -0.503 0.000 2.281 75 E HA 0.276 4.626 4.350 0.000 0.000 0.266 75 E C -1.261 174.970 176.600 -0.616 0.000 0.893 75 E CA -0.892 55.210 56.400 -0.496 0.000 0.798 75 E CB 0.721 30.302 29.700 -0.198 0.000 1.245 75 E HN 0.492 nan 8.360 nan 0.000 0.410 76 K N 1.956 121.973 120.400 -0.639 0.000 2.280 76 K HA 0.845 5.165 4.320 0.000 0.000 0.234 76 K C -0.869 175.576 176.600 -0.259 0.000 1.028 76 K CA -1.137 54.898 56.287 -0.420 0.000 0.882 76 K CB 1.411 33.668 32.500 -0.406 0.000 1.194 76 K HN 0.285 nan 8.250 nan 0.000 0.458 77 R N 0.488 120.841 120.500 -0.245 0.000 2.937 77 R HA 0.218 4.558 4.340 0.000 0.000 0.273 77 R C -1.542 174.664 176.300 -0.156 0.000 1.176 77 R CA -0.134 55.877 56.100 -0.148 0.000 1.132 77 R CB -0.119 30.145 30.300 -0.060 0.000 1.270 77 R HN 0.817 nan 8.270 nan 0.000 0.425 78 H N 2.820 121.907 119.070 0.029 0.000 2.764 78 H HA 0.433 4.989 4.556 0.000 0.000 0.341 78 H C 0.243 175.604 175.328 0.055 0.000 1.072 78 H CA 0.770 56.846 56.048 0.045 0.000 1.444 78 H CB 1.284 31.062 29.762 0.026 0.000 1.458 78 H HN 0.777 nan 8.280 nan 0.000 0.572 79 T N -0.884 113.766 114.554 0.160 0.000 2.731 79 T HA 0.193 4.543 4.350 0.000 0.000 0.300 79 T C 0.777 175.530 174.700 0.088 0.000 1.283 79 T CA -1.071 61.105 62.100 0.126 0.000 1.005 79 T CB 1.442 70.404 68.868 0.157 0.000 1.420 79 T HN 0.299 nan 8.240 nan 0.000 0.503 80 K N 0.389 120.827 120.400 0.062 0.000 2.032 80 K HA -0.025 4.295 4.320 0.000 0.000 0.209 80 K C 2.207 178.795 176.600 -0.019 0.000 1.048 80 K CA 1.458 57.760 56.287 0.024 0.000 0.927 80 K CB -0.438 32.076 32.500 0.022 0.000 0.712 80 K HN 0.424 nan 8.250 nan 0.000 0.441 81 Q N 0.232 119.997 119.800 -0.058 0.000 2.364 81 Q HA 0.066 4.406 4.340 0.000 0.000 0.207 81 Q C 0.695 176.549 176.000 -0.243 0.000 0.970 81 Q CA 1.157 56.807 55.803 -0.254 0.000 0.888 81 Q CB 0.173 28.535 28.738 -0.626 0.000 0.951 81 Q HN 0.470 nan 8.270 nan 0.000 0.469 82 G N -0.030 108.738 108.800 -0.052 0.000 2.331 82 G HA2 -0.145 3.816 3.960 0.000 0.000 0.479 82 G HA3 -0.145 3.816 3.960 0.000 0.000 0.479 82 G C -0.836 174.142 174.900 0.129 0.000 1.262 82 G CA -0.782 44.330 45.100 0.019 0.000 1.029 82 G HN 0.118 nan 8.290 nan 0.000 0.487 83 I N 1.460 122.099 120.570 0.114 0.000 2.598 83 I HA 0.207 4.377 4.170 0.000 0.000 0.284 83 I C 0.838 177.092 176.117 0.228 0.000 1.140 83 I CA 0.487 61.826 61.300 0.066 0.000 1.420 83 I CB 1.066 39.053 38.000 -0.022 0.000 1.387 83 I HN 0.520 nan 8.210 nan 0.000 0.553 84 Q N 5.003 124.891 119.800 0.146 0.000 2.312 84 Q HA 0.414 4.754 4.340 0.000 0.000 0.263 84 Q C -0.778 175.203 176.000 -0.032 0.000 0.995 84 Q CA -0.594 55.239 55.803 0.049 0.000 0.853 84 Q CB 1.907 30.606 28.738 -0.065 0.000 1.300 84 Q HN 0.645 nan 8.270 nan 0.000 0.448 85 T N 1.589 116.130 114.554 -0.021 0.000 2.884 85 T HA 0.225 4.575 4.350 0.000 0.000 0.277 85 T C 0.397 175.085 174.700 -0.020 0.000 0.976 85 T CA -0.730 61.392 62.100 0.037 0.000 0.956 85 T CB 0.428 69.411 68.868 0.193 0.000 1.113 85 T HN 0.738 nan 8.240 nan 0.000 0.554 86 N N 0.831 119.541 118.700 0.017 0.000 2.458 86 N HA 0.183 4.923 4.740 0.000 0.000 0.274 86 N C -0.778 174.750 175.510 0.031 0.000 1.242 86 N CA -0.198 52.850 53.050 -0.004 0.000 0.904 86 N CB -0.234 38.240 38.487 -0.022 0.000 1.206 86 N HN 0.404 nan 8.380 nan 0.000 0.510 87 L N 0.289 121.542 121.223 0.049 0.000 2.342 87 L HA 0.637 4.977 4.340 0.000 0.000 0.271 87 L C -0.157 176.735 176.870 0.036 0.000 1.008 87 L CA -0.657 54.212 54.840 0.048 0.000 0.818 87 L CB 2.146 44.250 42.059 0.076 0.000 1.296 87 L HN 0.115 nan 8.230 nan 0.000 0.427 88 T N -0.940 113.633 114.554 0.032 0.000 2.883 88 T HA 0.570 4.920 4.350 0.000 0.000 0.301 88 T C -0.561 174.175 174.700 0.061 0.000 1.158 88 T CA -0.902 61.230 62.100 0.052 0.000 1.007 88 T CB 1.463 70.361 68.868 0.050 0.000 1.186 88 T HN 0.291 nan 8.240 nan 0.000 0.499 89 L N 1.841 123.121 121.223 0.096 0.000 2.410 89 L HA 0.353 4.693 4.340 0.000 0.000 0.273 89 L C 0.854 177.803 176.870 0.131 0.000 1.152 89 L CA -0.705 54.196 54.840 0.101 0.000 0.855 89 L CB 0.389 42.455 42.059 0.011 0.000 1.129 89 L HN 0.615 nan 8.230 nan 0.000 0.463 90 K N 1.713 122.195 120.400 0.138 0.000 2.230 90 K HA -0.025 4.295 4.320 0.000 0.000 0.253 90 K C 0.765 177.499 176.600 0.223 0.000 1.008 90 K CA -0.261 56.110 56.287 0.141 0.000 0.910 90 K CB 0.645 33.202 32.500 0.094 0.000 0.994 90 K HN 0.417 nan 8.250 nan 0.000 0.495 91 E N 1.411 121.738 120.200 0.212 0.000 2.150 91 E HA -0.175 4.175 4.350 0.000 0.000 0.193 91 E C 1.324 178.095 176.600 0.285 0.000 0.985 91 E CA 1.222 57.797 56.400 0.293 0.000 0.814 91 E CB 0.159 29.938 29.700 0.132 0.000 0.752 91 E HN 0.498 nan 8.360 nan 0.000 0.466 92 E N 0.025 120.360 120.200 0.225 0.000 2.267 92 E HA -0.163 4.187 4.350 0.000 0.000 0.197 92 E C 1.873 178.617 176.600 0.240 0.000 0.998 92 E CA 0.993 57.547 56.400 0.256 0.000 0.830 92 E CB -0.417 29.443 29.700 0.267 0.000 0.751 92 E HN 0.108 nan 8.360 nan 0.000 0.491 93 S N 1.059 116.834 115.700 0.124 0.000 2.359 93 S HA -0.172 4.298 4.470 0.000 0.000 0.224 93 S C 1.832 175.842 174.600 -0.983 0.000 1.035 93 S CA 1.375 59.169 58.200 -0.678 0.000 1.018 93 S CB -0.633 62.164 63.200 -0.671 0.000 0.876 93 S HN 0.326 nan 8.310 nan 0.000 0.448 94 Y N 1.673 121.738 120.300 -0.391 0.000 2.151 94 Y HA -0.157 4.393 4.550 -0.000 0.000 0.284 94 Y C 2.790 178.532 175.900 -0.264 0.000 1.166 94 Y CA 1.217 59.130 58.100 -0.313 0.000 1.163 94 Y CB -0.904 37.457 38.460 -0.165 0.000 0.974 94 Y HN 0.377 nan 8.280 nan 0.000 0.511 95 G N -1.258 107.512 108.800 -0.049 0.000 2.492 95 G HA2 -0.115 3.845 3.960 0.000 0.000 0.214 95 G HA3 -0.115 3.845 3.960 0.000 0.000 0.214 95 G C 0.919 175.765 174.900 -0.090 0.000 1.147 95 G CA 0.854 45.928 45.100 -0.043 0.000 0.809 95 G HN 0.312 nan 8.290 nan 0.000 0.533 96 D N -0.324 119.996 120.400 -0.133 0.000 2.075 96 D HA -0.044 4.596 4.640 0.000 0.000 0.196 96 D C 2.121 178.367 176.300 -0.090 0.000 0.985 96 D CA 1.690 55.657 54.000 -0.055 0.000 0.834 96 D CB -0.056 40.820 40.800 0.127 0.000 0.987 96 D HN 0.634 nan 8.370 nan 0.000 0.452 97 W N -0.948 120.219 121.300 -0.223 0.000 2.977 97 W HA 0.337 4.997 4.660 -0.000 0.000 0.236 97 W C -0.273 176.101 176.519 -0.242 0.000 1.053 97 W CA -0.519 56.676 57.345 -0.251 0.000 1.375 97 W CB -0.492 28.772 29.460 -0.326 0.000 0.814 97 W HN -0.167 nan 8.180 nan 0.000 0.713 98 L N 5.478 126.155 121.223 -0.911 0.000 2.628 98 L HA 0.192 4.532 4.340 0.000 0.000 0.274 98 L C -2.017 174.654 176.870 -0.331 0.000 1.209 98 L CA -0.991 53.436 54.840 -0.688 0.000 0.930 98 L CB -0.289 41.193 42.059 -0.962 0.000 1.183 98 L HN -0.333 nan 8.230 nan 0.000 0.492 99 P HA 0.064 nan 4.420 nan 0.000 0.267 99 P C -0.638 176.612 177.300 -0.082 0.000 1.200 99 P CA 0.028 63.021 63.100 -0.178 0.000 0.772 99 P CB 0.516 32.066 31.700 -0.250 0.000 0.855 100 K N 0.000 120.371 120.400 -0.049 0.000 2.780 100 K HA 0.000 4.320 4.320 0.000 0.000 0.191 100 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 100 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543