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 1ws8_1_D DATA FIRST_RESID 1 DATA SEQUENCE MATVHKVGDS TGWTTLVPYD YAKWASSNKF HVGDSLLFNY NNKFHNVLQV DATA SEQUENCE DQEQFKScNS SSPAASYTSG ADSIPLKRPG TFYFLCGIPG HcQLGQKVEI DATA SEQUENCE KVD 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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 A N 0.150 122.979 122.820 0.015 0.000 2.587 2 A HA 0.916 5.236 4.320 -0.000 0.000 0.293 2 A C -1.157 176.433 177.584 0.010 0.000 1.087 2 A CA -0.419 51.639 52.037 0.035 0.000 0.692 2 A CB 1.778 20.798 19.000 0.034 0.000 1.291 2 A HN 0.889 nan 8.150 nan 0.000 0.407 3 T N 0.563 115.123 114.554 0.010 0.000 2.893 3 T HA 0.551 4.901 4.350 -0.000 0.000 0.293 3 T C -0.917 173.688 174.700 -0.157 0.000 1.027 3 T CA -0.391 61.642 62.100 -0.112 0.000 0.988 3 T CB 1.588 70.326 68.868 -0.218 0.000 1.043 3 T HN 0.626 nan 8.240 nan 0.000 0.461 4 V N 3.515 123.323 119.914 -0.178 0.000 2.383 4 V HA 0.318 4.438 4.120 -0.000 0.000 0.275 4 V C -0.564 175.427 176.094 -0.171 0.000 1.036 4 V CA -0.675 61.566 62.300 -0.097 0.000 0.889 4 V CB 0.395 32.188 31.823 -0.049 0.000 0.985 4 V HN 0.840 nan 8.190 nan 0.000 0.459 5 H N 3.405 122.539 119.070 0.107 0.000 2.556 5 H HA 0.393 4.949 4.556 -0.000 0.000 0.310 5 H C -0.069 175.376 175.328 0.195 0.000 1.057 5 H CA -0.495 55.690 56.048 0.228 0.000 1.264 5 H CB 0.722 30.743 29.762 0.431 0.000 1.404 5 H HN 0.479 nan 8.280 nan 0.000 0.462 6 K N 3.128 123.679 120.400 0.251 0.000 2.310 6 K HA 0.168 4.488 4.320 -0.000 0.000 0.290 6 K C -0.384 176.124 176.600 -0.154 0.000 1.077 6 K CA -0.495 55.803 56.287 0.019 0.000 0.922 6 K CB 1.054 33.562 32.500 0.013 0.000 1.057 6 K HN 0.325 nan 8.250 nan 0.000 0.479 7 V N 2.880 122.390 119.914 -0.674 0.000 2.475 7 V HA 0.005 4.125 4.120 -0.000 0.000 0.292 7 V C 1.455 176.951 176.094 -0.997 0.000 1.003 7 V CA 1.240 62.667 62.300 -1.454 0.000 1.120 7 V CB 0.084 30.971 31.823 -1.560 0.000 0.937 7 V HN 1.166 nan 8.190 nan 0.000 0.476 8 G N 3.103 111.049 108.800 -1.423 0.000 2.159 8 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.256 8 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.256 8 G C 0.168 174.852 174.900 -0.360 0.000 0.977 8 G CA 0.160 44.789 45.100 -0.784 0.000 0.652 8 G HN 0.841 nan 8.290 nan 0.000 0.531 9 D N -0.606 119.708 120.400 -0.143 0.000 3.321 9 D HA -0.297 4.343 4.640 -0.000 0.000 0.178 9 D C 2.041 178.327 176.300 -0.023 0.000 1.208 9 D CA 2.903 56.948 54.000 0.074 0.000 1.074 9 D CB -1.439 39.492 40.800 0.218 0.000 0.560 9 D HN 1.261 nan 8.370 nan 0.000 0.618 10 S N -0.899 114.809 115.700 0.013 0.000 2.442 10 S HA -0.109 4.361 4.470 -0.000 0.000 0.236 10 S C 1.706 176.278 174.600 -0.047 0.000 1.007 10 S CA 2.194 60.389 58.200 -0.008 0.000 0.965 10 S CB -0.331 62.879 63.200 0.016 0.000 0.773 10 S HN 0.493 nan 8.310 nan 0.000 0.504 11 T N 1.393 115.884 114.554 -0.105 0.000 2.942 11 T HA 0.402 4.752 4.350 -0.000 0.000 0.265 11 T C 1.289 175.875 174.700 -0.190 0.000 1.062 11 T CA 0.834 62.829 62.100 -0.175 0.000 1.139 11 T CB -1.026 67.641 68.868 -0.336 0.000 0.883 11 T HN 0.991 nan 8.240 nan 0.000 0.468 12 G N 0.700 109.376 108.800 -0.206 0.000 2.642 12 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.231 12 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.231 12 G C -0.620 174.297 174.900 0.029 0.000 1.338 12 G CA -0.214 44.836 45.100 -0.083 0.000 0.883 12 G HN 0.492 nan 8.290 nan 0.000 0.570 13 W N 1.998 123.242 121.300 -0.092 0.000 2.311 13 W HA 0.573 5.233 4.660 -0.000 0.000 0.317 13 W C -0.011 176.385 176.519 -0.204 0.000 1.065 13 W CA 0.246 57.519 57.345 -0.119 0.000 1.364 13 W CB 0.867 30.320 29.460 -0.013 0.000 1.233 13 W HN 0.920 nan 8.180 nan 0.000 0.409 14 T N 2.086 116.440 114.554 -0.332 0.000 2.762 14 T HA 0.310 4.660 4.350 -0.000 0.000 0.301 14 T C 0.475 174.945 174.700 -0.385 0.000 1.299 14 T CA -0.001 61.824 62.100 -0.459 0.000 1.005 14 T CB 1.627 70.404 68.868 -0.151 0.000 1.377 14 T HN 0.270 nan 8.240 nan 0.000 0.504 15 T N 0.786 115.192 114.554 -0.247 0.000 3.058 15 T HA 0.233 4.582 4.350 -0.000 0.000 0.278 15 T C 1.760 176.398 174.700 -0.103 0.000 0.974 15 T CA -0.376 61.618 62.100 -0.177 0.000 0.893 15 T CB 0.143 68.842 68.868 -0.281 0.000 1.138 15 T HN 0.344 nan 8.240 nan 0.000 0.529 16 L N 2.718 123.893 121.223 -0.080 0.000 2.043 16 L HA 0.105 4.445 4.340 -0.000 0.000 0.212 16 L C 0.862 177.704 176.870 -0.048 0.000 1.075 16 L CA 1.780 56.578 54.840 -0.070 0.000 0.752 16 L CB -0.528 41.489 42.059 -0.070 0.000 0.891 16 L HN 0.485 nan 8.230 nan 0.000 0.432 17 V N -4.603 115.291 119.914 -0.032 0.000 3.078 17 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 17 V C -2.631 173.467 176.094 0.007 0.000 1.138 17 V CA -2.065 60.228 62.300 -0.011 0.000 1.007 17 V CB 0.770 32.596 31.823 0.004 0.000 1.045 17 V HN -0.036 nan 8.190 nan 0.000 0.432 18 P HA 0.387 nan 4.420 nan 0.000 0.271 18 P C -1.683 175.638 177.300 0.035 0.000 1.216 18 P CA 0.388 63.494 63.100 0.011 0.000 0.776 18 P CB 0.010 31.703 31.700 -0.011 0.000 0.881 19 Y N 1.133 121.349 120.300 -0.140 0.000 2.441 19 Y HA 0.243 4.793 4.550 -0.000 0.000 0.334 19 Y C -0.890 174.821 175.900 -0.314 0.000 1.061 19 Y CA -0.911 57.021 58.100 -0.279 0.000 1.032 19 Y CB 1.684 39.858 38.460 -0.477 0.000 1.266 19 Y HN 0.248 nan 8.280 nan 0.000 0.441 20 D N 5.119 125.093 120.400 -0.710 0.000 2.453 20 D HA 0.058 4.698 4.640 -0.000 0.000 0.223 20 D C 0.171 176.328 176.300 -0.239 0.000 1.183 20 D CA 0.356 54.154 54.000 -0.337 0.000 0.933 20 D CB 0.192 40.844 40.800 -0.247 0.000 1.038 20 D HN 0.718 nan 8.370 nan 0.000 0.513 21 Y N 1.740 122.211 120.300 0.286 0.000 2.421 21 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 21 Y C 2.384 178.561 175.900 0.461 0.000 1.136 21 Y CA 0.869 59.271 58.100 0.503 0.000 1.255 21 Y CB 0.080 38.849 38.460 0.516 0.000 0.991 21 Y HN 0.520 nan 8.280 nan 0.000 0.552 22 A N 0.247 123.317 122.820 0.417 0.000 1.930 22 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 22 A C 2.224 179.948 177.584 0.234 0.000 1.175 22 A CA 1.279 53.511 52.037 0.325 0.000 0.627 22 A CB -0.245 18.901 19.000 0.244 0.000 0.815 22 A HN 0.158 nan 8.150 nan 0.000 0.443 23 K N -1.405 119.088 120.400 0.156 0.000 2.097 23 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 23 K C 1.724 178.398 176.600 0.124 0.000 1.050 23 K CA 1.288 57.622 56.287 0.078 0.000 0.938 23 K CB -0.452 32.037 32.500 -0.018 0.000 0.718 23 K HN 0.767 nan 8.250 nan 0.000 0.442 24 W N 1.873 123.226 121.300 0.088 0.000 2.355 24 W HA -0.215 4.445 4.660 -0.000 0.000 0.309 24 W C 2.182 178.821 176.519 0.199 0.000 1.206 24 W CA 2.505 59.956 57.345 0.177 0.000 1.284 24 W CB -0.408 29.265 29.460 0.356 0.000 1.145 24 W HN 0.094 nan 8.180 nan 0.000 0.502 25 A N -0.181 122.801 122.820 0.271 0.000 1.902 25 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 25 A C 2.023 179.589 177.584 -0.032 0.000 1.181 25 A CA 2.280 54.392 52.037 0.125 0.000 0.623 25 A CB -1.275 17.948 19.000 0.371 0.000 0.818 25 A HN 0.281 nan 8.150 nan 0.000 0.443 26 S N 0.273 115.973 115.700 0.001 0.000 2.447 26 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 26 S C 2.041 176.557 174.600 -0.140 0.000 1.006 26 S CA 1.396 59.571 58.200 -0.042 0.000 0.957 26 S CB -0.299 62.903 63.200 0.003 0.000 0.773 26 S HN 0.880 nan 8.310 nan 0.000 0.507 27 S N 0.911 116.485 115.700 -0.211 0.000 2.593 27 S HA 0.178 4.648 4.470 -0.000 0.000 0.217 27 S C 0.403 174.785 174.600 -0.364 0.000 0.966 27 S CA -0.336 57.723 58.200 -0.236 0.000 0.914 27 S CB -0.036 63.051 63.200 -0.189 0.000 0.776 27 S HN 0.294 nan 8.310 nan 0.000 0.523 28 N N 1.149 119.513 118.700 -0.559 0.000 2.404 28 N HA 0.395 5.135 4.740 -0.000 0.000 0.297 28 N C -1.370 173.624 175.510 -0.861 0.000 1.163 28 N CA -0.514 52.053 53.050 -0.805 0.000 0.864 28 N CB 1.556 39.224 38.487 -1.365 0.000 1.247 28 N HN 0.198 nan 8.380 nan 0.000 0.510 29 K N 1.601 121.500 120.400 -0.835 0.000 2.483 29 K HA 0.375 4.695 4.320 -0.000 0.000 0.256 29 K C -1.193 174.834 176.600 -0.955 0.000 0.961 29 K CA -0.370 55.493 56.287 -0.706 0.000 0.873 29 K CB 1.080 33.337 32.500 -0.404 0.000 1.107 29 K HN 0.346 nan 8.250 nan 0.000 0.432 30 F N 2.244 121.879 119.950 -0.524 0.000 2.410 30 F HA 0.316 4.843 4.527 -0.000 0.000 0.349 30 F C 0.549 176.104 175.800 -0.408 0.000 1.117 30 F CA -0.619 57.094 58.000 -0.479 0.000 1.104 30 F CB 0.860 39.633 39.000 -0.378 0.000 1.122 30 F HN 0.467 nan 8.300 nan 0.000 0.483 31 H N 0.346 119.516 119.070 0.166 0.000 2.670 31 H HA 0.494 5.050 4.556 -0.000 0.000 0.361 31 H C -0.722 174.670 175.328 0.106 0.000 1.169 31 H CA -1.292 54.823 56.048 0.113 0.000 1.198 31 H CB 1.644 31.452 29.762 0.077 0.000 1.700 31 H HN 0.311 nan 8.280 nan 0.000 0.542 32 V N 1.765 121.811 119.914 0.219 0.000 2.617 32 V HA 0.134 4.254 4.120 -0.000 0.000 0.304 32 V C 1.310 177.475 176.094 0.118 0.000 1.040 32 V CA 2.004 64.385 62.300 0.135 0.000 1.149 32 V CB 0.448 32.337 31.823 0.109 0.000 0.914 32 V HN 1.193 nan 8.190 nan 0.000 0.487 33 G N 3.684 112.534 108.800 0.084 0.000 2.232 33 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.226 33 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.226 33 G C -0.010 174.939 174.900 0.081 0.000 0.996 33 G CA 0.040 45.181 45.100 0.069 0.000 0.626 33 G HN 0.654 nan 8.290 nan 0.000 0.509 34 D N 0.805 121.281 120.400 0.127 0.000 2.398 34 D HA 0.634 5.274 4.640 -0.000 0.000 0.247 34 D C 0.837 177.208 176.300 0.118 0.000 1.227 34 D CA 0.887 54.991 54.000 0.174 0.000 0.980 34 D CB 1.389 42.398 40.800 0.347 0.000 1.106 34 D HN 0.726 nan 8.370 nan 0.000 0.493 35 S N -0.824 114.966 115.700 0.150 0.000 2.588 35 S HA 0.716 5.186 4.470 -0.000 0.000 0.275 35 S C -0.973 173.694 174.600 0.112 0.000 1.130 35 S CA -0.993 57.245 58.200 0.063 0.000 0.855 35 S CB 1.009 64.217 63.200 0.013 0.000 1.116 35 S HN 0.295 nan 8.310 nan 0.000 0.472 36 L N 1.489 122.697 121.223 -0.026 0.000 2.334 36 L HA 0.662 5.002 4.340 -0.000 0.000 0.276 36 L C -1.254 175.527 176.870 -0.148 0.000 1.014 36 L CA -1.010 53.771 54.840 -0.099 0.000 0.815 36 L CB 1.690 43.574 42.059 -0.292 0.000 1.268 36 L HN 0.645 nan 8.230 nan 0.000 0.428 37 L N 3.040 124.137 121.223 -0.210 0.000 2.343 37 L HA 0.532 4.872 4.340 -0.000 0.000 0.278 37 L C -1.300 175.387 176.870 -0.304 0.000 0.996 37 L CA 0.107 54.853 54.840 -0.157 0.000 0.831 37 L CB 0.979 42.986 42.059 -0.086 0.000 1.232 37 L HN 0.203 nan 8.230 nan 0.000 0.413 38 F N 3.844 123.648 119.950 -0.244 0.000 2.385 38 F HA 0.460 4.986 4.527 -0.000 0.000 0.360 38 F C 0.366 176.170 175.800 0.006 0.000 1.122 38 F CA -0.265 57.602 58.000 -0.222 0.000 1.090 38 F CB 0.931 39.688 39.000 -0.406 0.000 1.150 38 F HN 0.499 nan 8.300 nan 0.000 0.472 39 N N 4.075 122.884 118.700 0.182 0.000 2.408 39 N HA 0.586 5.326 4.740 -0.000 0.000 0.280 39 N C -1.423 174.271 175.510 0.306 0.000 1.002 39 N CA -0.643 52.473 53.050 0.110 0.000 0.907 39 N CB 1.445 39.948 38.487 0.025 0.000 1.161 39 N HN 0.561 nan 8.380 nan 0.000 0.488 40 Y N -0.828 119.576 120.300 0.172 0.000 2.741 40 Y HA 0.402 4.952 4.550 -0.000 0.000 0.339 40 Y C -1.505 174.537 175.900 0.238 0.000 1.226 40 Y CA -1.474 56.770 58.100 0.241 0.000 1.072 40 Y CB 0.726 39.426 38.460 0.399 0.000 1.331 40 Y HN 0.238 nan 8.280 nan 0.000 0.453 41 N N 1.932 120.906 118.700 0.457 0.000 2.406 41 N HA 0.062 4.802 4.740 -0.000 0.000 0.251 41 N C 0.044 175.858 175.510 0.507 0.000 1.069 41 N CA 0.209 53.469 53.050 0.351 0.000 0.947 41 N CB 0.291 38.994 38.487 0.360 0.000 1.111 41 N HN 0.952 nan 8.380 nan 0.000 0.497 42 N N 2.505 121.380 118.700 0.292 0.000 2.571 42 N HA -0.060 4.680 4.740 -0.000 0.000 0.189 42 N C 0.304 175.959 175.510 0.240 0.000 1.154 42 N CA 0.063 53.337 53.050 0.374 0.000 0.907 42 N CB 0.279 38.882 38.487 0.194 0.000 0.977 42 N HN 0.237 nan 8.380 nan 0.000 0.449 43 K N -0.143 120.376 120.400 0.199 0.000 2.400 43 K HA 0.066 4.386 4.320 -0.000 0.000 0.194 43 K C 0.225 176.673 176.600 -0.254 0.000 1.033 43 K CA 0.412 56.682 56.287 -0.028 0.000 1.021 43 K CB 0.048 32.510 32.500 -0.063 0.000 0.808 43 K HN 0.310 nan 8.250 nan 0.000 0.505 44 F N -0.781 119.152 119.950 -0.028 0.000 2.740 44 F HA 0.180 4.707 4.527 -0.000 0.000 0.304 44 F C 0.850 176.355 175.800 -0.492 0.000 1.098 44 F CA -0.128 57.708 58.000 -0.273 0.000 1.258 44 F CB 0.539 39.282 39.000 -0.428 0.000 1.061 44 F HN -0.074 nan 8.300 nan 0.000 0.598 45 H N -0.291 118.992 119.070 0.354 0.000 2.960 45 H HA 0.474 5.030 4.556 -0.000 0.000 0.338 45 H C -0.919 174.440 175.328 0.052 0.000 1.261 45 H CA -0.898 55.241 56.048 0.152 0.000 1.136 45 H CB 1.624 31.410 29.762 0.040 0.000 1.875 45 H HN 0.043 nan 8.280 nan 0.000 0.550 46 N N -1.047 117.684 118.700 0.053 0.000 3.039 46 N HA 0.501 5.241 4.740 -0.000 0.000 0.257 46 N C -1.827 173.663 175.510 -0.032 0.000 1.497 46 N CA -0.750 52.297 53.050 -0.005 0.000 0.861 46 N CB 2.203 40.746 38.487 0.093 0.000 1.479 46 N HN 0.154 nan 8.380 nan 0.000 0.547 47 V N 0.973 120.855 119.914 -0.054 0.000 2.525 47 V HA 0.472 4.592 4.120 -0.000 0.000 0.299 47 V C -0.667 175.470 176.094 0.072 0.000 1.034 47 V CA -0.587 61.607 62.300 -0.176 0.000 0.863 47 V CB 1.364 32.718 31.823 -0.782 0.000 0.999 47 V HN 0.492 nan 8.190 nan 0.000 0.423 48 L N 4.070 125.377 121.223 0.141 0.000 2.365 48 L HA 0.624 4.964 4.340 -0.000 0.000 0.273 48 L C -0.293 176.714 176.870 0.229 0.000 1.000 48 L CA -0.519 54.428 54.840 0.177 0.000 0.819 48 L CB 2.161 44.290 42.059 0.117 0.000 1.284 48 L HN 0.645 nan 8.230 nan 0.000 0.418 49 Q N 2.928 122.849 119.800 0.202 0.000 2.257 49 Q HA 0.627 4.967 4.340 -0.000 0.000 0.255 49 Q C -1.013 174.990 176.000 0.005 0.000 0.920 49 Q CA -0.576 55.234 55.803 0.012 0.000 0.927 49 Q CB 1.893 30.674 28.738 0.072 0.000 1.229 49 Q HN 0.573 nan 8.270 nan 0.000 0.433 50 V N 0.176 120.077 119.914 -0.021 0.000 3.156 50 V HA 0.630 4.750 4.120 -0.000 0.000 0.310 50 V C -0.951 175.143 176.094 -0.000 0.000 1.234 50 V CA -0.981 61.331 62.300 0.020 0.000 1.065 50 V CB 1.759 33.624 31.823 0.071 0.000 1.088 50 V HN 0.943 nan 8.190 nan 0.000 0.451 51 D N -0.757 119.612 120.400 -0.050 0.000 2.478 51 D HA 0.270 4.910 4.640 -0.000 0.000 0.263 51 D C 0.985 177.036 176.300 -0.415 0.000 1.153 51 D CA -0.138 53.780 54.000 -0.136 0.000 1.038 51 D CB 1.087 41.828 40.800 -0.098 0.000 1.120 51 D HN 0.765 nan 8.370 nan 0.000 0.564 52 Q N -0.613 118.782 119.800 -0.675 0.000 2.096 52 Q HA -0.293 4.047 4.340 -0.000 0.000 0.204 52 Q C 1.755 177.546 176.000 -0.349 0.000 0.982 52 Q CA 1.889 57.131 55.803 -0.935 0.000 0.850 52 Q CB -0.026 28.380 28.738 -0.554 0.000 0.901 52 Q HN 0.698 nan 8.270 nan 0.000 0.422 53 E N -0.202 119.881 120.200 -0.195 0.000 2.051 53 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 53 E C 2.036 178.600 176.600 -0.060 0.000 0.991 53 E CA 1.553 57.897 56.400 -0.093 0.000 0.799 53 E CB -0.004 29.654 29.700 -0.069 0.000 0.748 53 E HN 0.514 nan 8.360 nan 0.000 0.449 54 Q N -0.492 119.273 119.800 -0.057 0.000 2.119 54 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 54 Q C 2.042 178.051 176.000 0.016 0.000 0.972 54 Q CA 1.401 57.193 55.803 -0.018 0.000 0.847 54 Q CB -0.260 28.474 28.738 -0.006 0.000 0.903 54 Q HN 0.324 nan 8.270 nan 0.000 0.433 55 F N 1.962 121.816 119.950 -0.160 0.000 2.075 55 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 55 F C 1.891 177.661 175.800 -0.049 0.000 1.113 55 F CA 1.564 59.504 58.000 -0.100 0.000 1.218 55 F CB 0.053 38.913 39.000 -0.232 0.000 0.984 55 F HN -0.165 nan 8.300 nan 0.000 0.472 56 K N -0.260 120.152 120.400 0.021 0.000 2.097 56 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 56 K C 1.985 178.531 176.600 -0.091 0.000 1.049 56 K CA 1.621 57.882 56.287 -0.043 0.000 0.933 56 K CB -0.398 32.118 32.500 0.028 0.000 0.717 56 K HN 0.404 nan 8.250 nan 0.000 0.442 57 S N -0.474 115.186 115.700 -0.068 0.000 2.556 57 S HA 0.044 4.514 4.470 -0.000 0.000 0.216 57 S C 0.731 175.292 174.600 -0.064 0.000 0.970 57 S CA -0.233 57.934 58.200 -0.056 0.000 0.912 57 S CB -0.336 62.843 63.200 -0.035 0.000 0.790 57 S HN 0.330 nan 8.310 nan 0.000 0.504 58 c N 2.541 121.083 118.600 -0.096 0.000 4.350 58 c HA -0.133 4.436 4.570 -0.000 0.000 0.302 58 c C 0.328 174.399 174.090 -0.032 0.000 1.390 58 c CA 0.240 56.522 56.329 -0.077 0.000 2.016 58 c CB -2.958 39.509 42.510 -0.072 0.000 1.271 58 c HN 0.820 nan 8.230 nan 0.000 0.760 59 N N 0.596 119.284 118.700 -0.021 0.000 2.420 59 N HA 0.334 5.074 4.740 -0.000 0.000 0.249 59 N C 0.681 176.194 175.510 0.006 0.000 1.033 59 N CA 0.694 53.739 53.050 -0.009 0.000 0.944 59 N CB 1.213 39.693 38.487 -0.012 0.000 1.113 59 N HN 0.664 nan 8.380 nan 0.000 0.502 60 S N 0.797 116.500 115.700 0.006 0.000 2.602 60 S HA 0.008 4.478 4.470 -0.000 0.000 0.240 60 S C 1.387 175.990 174.600 0.005 0.000 0.992 60 S CA -0.116 58.093 58.200 0.015 0.000 0.971 60 S CB -0.288 62.921 63.200 0.016 0.000 0.855 60 S HN 0.472 nan 8.310 nan 0.000 0.481 61 S N 1.629 117.328 115.700 -0.002 0.000 2.461 61 S HA 0.038 4.508 4.470 -0.000 0.000 0.228 61 S C 0.992 175.589 174.600 -0.006 0.000 1.005 61 S CA 0.464 58.660 58.200 -0.006 0.000 0.942 61 S CB -0.481 62.714 63.200 -0.009 0.000 0.776 61 S HN 0.804 nan 8.310 nan 0.000 0.514 62 S N 1.201 116.900 115.700 -0.003 0.000 2.359 62 S HA 0.561 5.031 4.470 -0.000 0.000 0.148 62 S C -3.151 171.449 174.600 0.000 0.000 1.610 62 S CA -1.261 56.937 58.200 -0.004 0.000 1.274 62 S CB 0.556 63.752 63.200 -0.007 0.000 1.380 62 S HN 0.137 nan 8.310 nan 0.000 0.380 63 P HA 0.403 nan 4.420 nan 0.000 0.271 63 P C 0.843 178.147 177.300 0.006 0.000 1.218 63 P CA -0.433 62.675 63.100 0.013 0.000 0.780 63 P CB 0.737 32.448 31.700 0.019 0.000 0.901 64 A N 1.552 124.382 122.820 0.016 0.000 2.021 64 A HA 0.445 4.765 4.320 -0.000 0.000 0.216 64 A C 0.899 178.492 177.584 0.014 0.000 1.163 64 A CA 1.463 53.510 52.037 0.018 0.000 0.676 64 A CB -0.452 18.566 19.000 0.030 0.000 0.818 64 A HN 0.664 nan 8.150 nan 0.000 0.453 65 A N -1.641 121.189 122.820 0.018 0.000 2.604 65 A HA 0.676 4.996 4.320 -0.000 0.000 0.295 65 A C -0.713 176.809 177.584 -0.103 0.000 1.067 65 A CA -0.253 51.750 52.037 -0.056 0.000 0.683 65 A CB 0.936 19.960 19.000 0.041 0.000 1.281 65 A HN 0.298 nan 8.150 nan 0.000 0.407 66 S N -0.194 115.299 115.700 -0.345 0.000 2.541 66 S HA 0.782 5.252 4.470 -0.000 0.000 0.280 66 S C -1.737 172.535 174.600 -0.546 0.000 1.112 66 S CA -0.244 57.803 58.200 -0.255 0.000 0.925 66 S CB 1.013 64.137 63.200 -0.126 0.000 1.067 66 S HN 0.508 nan 8.310 nan 0.000 0.479 67 Y N 0.524 120.823 120.300 -0.002 0.000 2.442 67 Y HA 0.526 5.076 4.550 -0.000 0.000 0.344 67 Y C 0.976 176.926 175.900 0.083 0.000 0.976 67 Y CA -0.875 57.232 58.100 0.012 0.000 1.040 67 Y CB 2.233 40.662 38.460 -0.051 0.000 1.228 67 Y HN 0.733 nan 8.280 nan 0.000 0.451 68 T N -3.856 110.848 114.554 0.250 0.000 3.475 68 T HA 0.060 4.410 4.350 -0.000 0.000 0.310 68 T C 0.927 175.756 174.700 0.215 0.000 0.963 68 T CA 0.270 62.534 62.100 0.274 0.000 0.985 68 T CB -0.345 68.614 68.868 0.151 0.000 1.198 68 T HN 0.554 nan 8.240 nan 0.000 0.508 69 S N 0.887 116.681 115.700 0.157 0.000 2.470 69 S HA 0.411 4.881 4.470 -0.000 0.000 0.225 69 S C 2.191 176.689 174.600 -0.169 0.000 1.006 69 S CA 0.989 59.199 58.200 0.016 0.000 0.934 69 S CB -0.650 62.565 63.200 0.024 0.000 0.778 69 S HN 1.618 nan 8.310 nan 0.000 0.517 70 G N 0.490 108.974 108.800 -0.527 0.000 2.175 70 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.244 70 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.244 70 G C 0.337 174.861 174.900 -0.628 0.000 0.982 70 G CA -0.215 44.210 45.100 -1.125 0.000 0.641 70 G HN 1.722 nan 8.290 nan 0.000 0.527 71 A N 0.617 123.265 122.820 -0.286 0.000 3.339 71 A HA 0.524 4.844 4.320 -0.000 0.000 0.219 71 A C -0.331 177.232 177.584 -0.035 0.000 0.974 71 A CA -0.000 51.967 52.037 -0.115 0.000 1.050 71 A CB 0.400 19.348 19.000 -0.087 0.000 1.271 71 A HN 0.198 nan 8.150 nan 0.000 0.565 72 D N 1.390 121.801 120.400 0.018 0.000 2.383 72 D HA 0.206 4.846 4.640 -0.000 0.000 0.252 72 D C -0.015 176.259 176.300 -0.044 0.000 1.166 72 D CA 0.737 54.738 54.000 0.001 0.000 0.879 72 D CB 1.610 42.380 40.800 -0.049 0.000 1.164 72 D HN 0.234 nan 8.370 nan 0.000 0.462 73 S N 2.589 118.248 115.700 -0.068 0.000 2.438 73 S HA 0.487 4.957 4.470 -0.000 0.000 0.316 73 S C -0.367 174.142 174.600 -0.152 0.000 1.084 73 S CA -0.774 57.379 58.200 -0.079 0.000 1.107 73 S CB 0.095 63.272 63.200 -0.037 0.000 0.981 73 S HN 0.285 nan 8.310 nan 0.000 0.466 74 I N 7.519 127.963 120.570 -0.209 0.000 2.389 74 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 74 I C -2.166 173.855 176.117 -0.160 0.000 0.999 74 I CA -2.474 58.660 61.300 -0.278 0.000 1.129 74 I CB 2.353 40.041 38.000 -0.520 0.000 1.288 74 I HN 0.468 nan 8.210 nan 0.000 0.444 75 P HA 0.262 nan 4.420 nan 0.000 0.278 75 P C -1.061 176.150 177.300 -0.148 0.000 1.238 75 P CA -0.334 62.721 63.100 -0.075 0.000 0.794 75 P CB 1.354 33.038 31.700 -0.026 0.000 0.955 76 L N 4.022 125.157 121.223 -0.148 0.000 2.313 76 L HA 0.302 4.642 4.340 -0.000 0.000 0.273 76 L C 1.617 178.423 176.870 -0.107 0.000 1.028 76 L CA -0.463 54.215 54.840 -0.269 0.000 0.871 76 L CB 1.080 43.013 42.059 -0.210 0.000 1.242 76 L HN 0.367 nan 8.230 nan 0.000 0.434 77 K N 1.943 122.297 120.400 -0.076 0.000 2.367 77 K HA 0.254 4.574 4.320 -0.000 0.000 0.194 77 K C 0.379 177.033 176.600 0.091 0.000 1.027 77 K CA 0.073 56.376 56.287 0.027 0.000 1.075 77 K CB 0.860 33.382 32.500 0.037 0.000 0.845 77 K HN 0.421 nan 8.250 nan 0.000 0.529 78 R N 0.826 121.427 120.500 0.168 0.000 2.740 78 R HA 0.420 4.759 4.340 -0.000 0.000 0.273 78 R C -2.910 173.553 176.300 0.272 0.000 0.998 78 R CA -2.107 54.117 56.100 0.207 0.000 0.900 78 R CB 1.718 32.142 30.300 0.208 0.000 1.223 78 R HN -0.085 nan 8.270 nan 0.000 0.466 79 P HA 0.292 nan 4.420 nan 0.000 0.271 79 P C -0.384 176.966 177.300 0.083 0.000 1.216 79 P CA 0.131 63.315 63.100 0.140 0.000 0.771 79 P CB 1.070 32.822 31.700 0.086 0.000 0.864 80 G N 1.122 109.953 108.800 0.052 0.000 2.362 80 G HA2 0.209 4.169 3.960 -0.000 0.000 0.288 80 G HA3 0.209 4.169 3.960 -0.000 0.000 0.288 80 G C -1.480 173.292 174.900 -0.213 0.000 1.305 80 G CA -0.682 44.339 45.100 -0.132 0.000 0.910 80 G HN 0.395 nan 8.290 nan 0.000 0.518 81 T N 0.795 115.106 114.554 -0.406 0.000 2.794 81 T HA 0.689 5.039 4.350 -0.000 0.000 0.280 81 T C -0.948 173.251 174.700 -0.836 0.000 0.987 81 T CA 0.050 61.861 62.100 -0.483 0.000 0.993 81 T CB 0.858 69.464 68.868 -0.437 0.000 0.939 81 T HN 0.399 nan 8.240 nan 0.000 0.449 82 F N 1.769 121.360 119.950 -0.598 0.000 2.522 82 F HA 0.629 5.156 4.527 -0.000 0.000 0.324 82 F C -0.569 174.660 175.800 -0.951 0.000 1.077 82 F CA -1.155 56.490 58.000 -0.591 0.000 0.944 82 F CB 1.436 40.252 39.000 -0.307 0.000 1.175 82 F HN 0.475 nan 8.300 nan 0.000 0.468 83 Y N 1.481 121.481 120.300 -0.499 0.000 2.391 83 Y HA 0.650 5.200 4.550 -0.000 0.000 0.341 83 Y C -1.059 174.472 175.900 -0.616 0.000 0.965 83 Y CA -1.301 56.485 58.100 -0.524 0.000 1.067 83 Y CB 1.568 39.733 38.460 -0.492 0.000 1.199 83 Y HN 0.345 nan 8.280 nan 0.000 0.450 84 F N 3.692 123.814 119.950 0.287 0.000 2.576 84 F HA 0.791 5.318 4.527 -0.000 0.000 0.313 84 F C -0.897 175.145 175.800 0.403 0.000 1.078 84 F CA -1.120 57.016 58.000 0.226 0.000 0.921 84 F CB 2.035 41.038 39.000 0.004 0.000 1.232 84 F HN 0.274 nan 8.300 nan 0.000 0.459 85 L N 0.155 121.677 121.223 0.497 0.000 2.568 85 L HA 0.715 5.055 4.340 -0.000 0.000 0.257 85 L C -1.228 175.896 176.870 0.423 0.000 1.024 85 L CA -1.022 54.109 54.840 0.484 0.000 0.854 85 L CB 1.103 43.340 42.059 0.297 0.000 1.460 85 L HN 0.716 nan 8.230 nan 0.000 0.409 86 C N 0.996 120.503 119.300 0.346 0.000 2.347 86 C HA 0.718 5.178 4.460 -0.000 0.000 0.353 86 C C 1.637 176.688 174.990 0.102 0.000 1.273 86 C CA 0.549 59.704 59.018 0.228 0.000 1.861 86 C CB 0.093 27.882 27.740 0.081 0.000 2.420 86 C HN 1.089 nan 8.230 nan 0.000 0.542 87 G N 5.954 114.788 108.800 0.056 0.000 2.985 87 G HA2 0.138 4.098 3.960 -0.000 0.000 0.209 87 G HA3 0.138 4.098 3.960 -0.000 0.000 0.209 87 G C 0.623 175.471 174.900 -0.087 0.000 1.165 87 G CA 0.030 45.130 45.100 -0.000 0.000 0.776 87 G HN 0.718 nan 8.290 nan 0.000 0.541 88 I N 1.652 122.097 120.570 -0.208 0.000 2.683 88 I HA 0.130 4.300 4.170 -0.000 0.000 0.286 88 I C -2.045 173.868 176.117 -0.341 0.000 1.175 88 I CA -3.161 57.901 61.300 -0.398 0.000 1.429 88 I CB 0.353 37.846 38.000 -0.846 0.000 1.371 88 I HN -0.107 nan 8.210 nan 0.000 0.569 89 P HA 0.001 nan 4.420 nan 0.000 0.257 89 P C 0.935 178.254 177.300 0.032 0.000 1.162 89 P CA 1.183 64.246 63.100 -0.061 0.000 0.762 89 P CB 0.260 31.935 31.700 -0.042 0.000 0.753 90 G N 2.328 111.167 108.800 0.064 0.000 2.234 90 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 90 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 90 G C 1.122 176.137 174.900 0.192 0.000 0.987 90 G CA 0.375 45.546 45.100 0.118 0.000 0.625 90 G HN 0.674 nan 8.290 nan 0.000 0.532 91 H N -0.842 118.226 119.070 -0.004 0.000 2.389 91 H HA -0.050 4.505 4.556 -0.000 0.000 0.299 91 H C 2.871 178.164 175.328 -0.058 0.000 1.081 91 H CA 1.233 57.268 56.048 -0.022 0.000 1.345 91 H CB -0.036 29.724 29.762 -0.005 0.000 1.393 91 H HN 0.541 nan 8.280 nan 0.000 0.520 92 c N 1.478 120.129 118.600 0.086 0.000 2.429 92 c HA -0.139 4.431 4.570 -0.000 0.000 0.277 92 c C 2.533 176.615 174.090 -0.014 0.000 1.262 92 c CA 1.171 57.506 56.329 0.010 0.000 1.733 92 c CB -0.649 41.859 42.510 -0.003 0.000 2.010 92 c HN 0.512 nan 8.230 nan 0.000 0.483 93 Q N 0.443 120.244 119.800 0.003 0.000 2.291 93 Q HA 0.045 4.385 4.340 -0.000 0.000 0.205 93 Q C 1.882 177.880 176.000 -0.002 0.000 0.970 93 Q CA 1.141 56.940 55.803 -0.007 0.000 0.876 93 Q CB -0.243 28.497 28.738 0.003 0.000 0.935 93 Q HN 0.665 nan 8.270 nan 0.000 0.455 94 L N -1.309 119.915 121.223 0.001 0.000 2.599 94 L HA 0.128 4.468 4.340 -0.000 0.000 0.230 94 L C 0.906 177.778 176.870 0.003 0.000 1.141 94 L CA 0.560 55.393 54.840 -0.011 0.000 0.877 94 L CB -0.078 41.954 42.059 -0.045 0.000 1.009 94 L HN 0.493 nan 8.230 nan 0.000 0.447 95 G N -0.132 108.675 108.800 0.012 0.000 2.163 95 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.213 95 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.213 95 G C 0.296 175.260 174.900 0.108 0.000 0.991 95 G CA -0.273 44.868 45.100 0.068 0.000 0.653 95 G HN 0.372 nan 8.290 nan 0.000 0.518 96 Q N 0.940 120.706 119.800 -0.057 0.000 2.844 96 Q HA 0.456 4.796 4.340 -0.000 0.000 0.235 96 Q C 0.327 176.195 176.000 -0.220 0.000 1.336 96 Q CA 0.170 55.750 55.803 -0.372 0.000 1.026 96 Q CB -0.284 28.074 28.738 -0.635 0.000 1.513 96 Q HN 0.687 nan 8.270 nan 0.000 0.577 97 K N -0.674 119.788 120.400 0.103 0.000 2.587 97 K HA 0.652 4.972 4.320 -0.000 0.000 0.276 97 K C -1.926 175.064 176.600 0.649 0.000 0.956 97 K CA -0.993 55.566 56.287 0.455 0.000 0.857 97 K CB 1.784 34.391 32.500 0.179 0.000 1.431 97 K HN 0.085 nan 8.250 nan 0.000 0.420 98 V N 0.516 120.930 119.914 0.834 0.000 2.969 98 V HA 0.377 4.497 4.120 -0.000 0.000 0.304 98 V C -1.656 174.710 176.094 0.453 0.000 1.192 98 V CA -0.412 62.300 62.300 0.685 0.000 0.962 98 V CB 1.979 34.143 31.823 0.569 0.000 1.045 98 V HN 0.945 nan 8.190 nan 0.000 0.428 99 E N 6.102 126.435 120.200 0.222 0.000 2.156 99 E HA 0.501 4.851 4.350 -0.000 0.000 0.279 99 E C -1.359 175.168 176.600 -0.122 0.000 0.965 99 E CA -0.712 55.553 56.400 -0.224 0.000 0.789 99 E CB 1.337 30.896 29.700 -0.236 0.000 1.098 99 E HN 0.591 nan 8.360 nan 0.000 0.397 100 I N 4.674 125.095 120.570 -0.248 0.000 2.382 100 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 100 I C -0.331 175.659 176.117 -0.212 0.000 1.002 100 I CA -0.704 60.411 61.300 -0.309 0.000 1.135 100 I CB 1.299 39.078 38.000 -0.367 0.000 1.288 100 I HN 0.484 nan 8.210 nan 0.000 0.448 101 K N 5.433 125.769 120.400 -0.106 0.000 2.264 101 K HA 0.493 4.812 4.320 -0.000 0.000 0.277 101 K C -0.644 176.006 176.600 0.083 0.000 1.067 101 K CA -0.497 55.783 56.287 -0.011 0.000 0.900 101 K CB 1.848 34.355 32.500 0.012 0.000 1.124 101 K HN 0.294 nan 8.250 nan 0.000 0.469 102 V N 4.769 124.750 119.914 0.112 0.000 2.348 102 V HA 0.055 4.174 4.120 -0.000 0.000 0.270 102 V C 0.109 176.280 176.094 0.128 0.000 1.037 102 V CA -0.593 61.798 62.300 0.151 0.000 0.872 102 V CB 0.359 32.315 31.823 0.222 0.000 1.002 102 V HN 0.867 nan 8.190 nan 0.000 0.464 103 D N 0.000 120.469 120.400 0.114 0.000 6.856 103 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 103 D CA 0.000 54.074 54.000 0.122 0.000 0.868 103 D CB 0.000 40.893 40.800 0.155 0.000 0.688 103 D HN 0.000 nan 8.370 nan 0.000 0.683