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 1hr0_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 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 2 R N 0.147 120.559 120.500 -0.147 0.000 2.629 2 R HA 0.498 4.838 4.340 0.000 0.000 0.266 2 R C -1.538 174.422 176.300 -0.566 0.000 1.051 2 R CA -0.937 54.944 56.100 -0.364 0.000 0.895 2 R CB 2.712 32.722 30.300 -0.483 0.000 1.246 2 R HN 0.562 nan 8.270 nan 0.000 0.459 3 R N 2.950 123.161 120.500 -0.481 0.000 2.221 3 R HA 0.304 4.644 4.340 0.000 0.000 0.327 3 R C -1.106 174.931 176.300 -0.437 0.000 1.033 3 R CA -0.004 55.889 56.100 -0.346 0.000 0.887 3 R CB 0.468 30.674 30.300 -0.157 0.000 1.057 3 R HN 0.527 nan 8.270 nan 0.000 0.455 4 Y N 1.573 121.850 120.300 -0.038 0.000 2.730 4 Y HA 0.405 4.955 4.550 0.000 0.000 0.325 4 Y C -0.147 175.680 175.900 -0.123 0.000 1.132 4 Y CA -0.934 57.132 58.100 -0.058 0.000 1.206 4 Y CB 1.427 39.852 38.460 -0.059 0.000 1.390 4 Y HN 0.487 nan 8.280 nan 0.000 0.555 5 E N 0.287 120.518 120.200 0.051 0.000 2.246 5 E HA 0.557 4.907 4.350 0.000 0.000 0.266 5 E C -1.799 174.662 176.600 -0.230 0.000 0.880 5 E CA -0.674 55.593 56.400 -0.222 0.000 0.762 5 E CB 2.434 32.071 29.700 -0.105 0.000 1.180 5 E HN 0.253 nan 8.360 nan 0.000 0.416 6 V N 3.940 123.613 119.914 -0.402 0.000 2.334 6 V HA 0.279 4.399 4.120 0.000 0.000 0.281 6 V C -0.237 175.651 176.094 -0.343 0.000 1.016 6 V CA -0.980 61.152 62.300 -0.280 0.000 0.832 6 V CB 1.062 32.786 31.823 -0.165 0.000 0.999 6 V HN 0.597 nan 8.190 nan 0.000 0.439 7 N N 5.210 123.817 118.700 -0.154 0.000 2.479 7 N HA 0.626 5.366 4.740 0.000 0.000 0.285 7 N C -0.887 174.574 175.510 -0.082 0.000 1.075 7 N CA -0.242 52.788 53.050 -0.034 0.000 0.967 7 N CB 2.580 41.131 38.487 0.107 0.000 1.137 7 N HN 0.538 nan 8.380 nan 0.000 0.472 8 I N 2.027 122.534 120.570 -0.104 0.000 2.500 8 I HA 0.191 4.361 4.170 0.000 0.000 0.286 8 I C -0.823 175.195 176.117 -0.164 0.000 1.063 8 I CA -0.798 60.428 61.300 -0.123 0.000 1.062 8 I CB 2.093 40.015 38.000 -0.129 0.000 1.223 8 I HN 0.027 nan 8.210 nan 0.000 0.435 9 V N 6.942 126.712 119.914 -0.240 0.000 2.334 9 V HA 0.458 4.578 4.120 0.000 0.000 0.281 9 V C -0.090 175.859 176.094 -0.241 0.000 1.016 9 V CA -0.593 61.437 62.300 -0.450 0.000 0.832 9 V CB 1.025 32.410 31.823 -0.730 0.000 0.999 9 V HN 0.478 nan 8.190 nan 0.000 0.439 10 L N 1.772 122.914 121.223 -0.135 0.000 2.260 10 L HA 0.706 5.046 4.340 0.000 0.000 0.265 10 L C 0.307 177.153 176.870 -0.040 0.000 1.015 10 L CA -1.057 53.750 54.840 -0.054 0.000 0.826 10 L CB 0.445 42.509 42.059 0.009 0.000 1.373 10 L HN 0.344 nan 8.230 nan 0.000 0.450 11 N N 1.879 120.557 118.700 -0.037 0.000 2.357 11 N HA 0.020 4.760 4.740 0.000 0.000 0.257 11 N C -1.832 173.659 175.510 -0.032 0.000 1.250 11 N CA -0.668 52.359 53.050 -0.037 0.000 0.862 11 N CB 0.779 39.242 38.487 -0.040 0.000 1.066 11 N HN 0.575 nan 8.380 nan 0.000 0.468 12 P HA 0.099 nan 4.420 nan 0.000 0.257 12 P C -0.623 176.658 177.300 -0.032 0.000 1.281 12 P CA 0.326 63.431 63.100 0.009 0.000 0.826 12 P CB 0.288 32.017 31.700 0.048 0.000 1.237 13 N N 0.481 119.153 118.700 -0.048 0.000 2.541 13 N HA 0.230 4.970 4.740 0.000 0.000 0.297 13 N C -0.097 175.375 175.510 -0.064 0.000 1.503 13 N CA -0.103 52.919 53.050 -0.047 0.000 0.919 13 N CB 0.757 39.227 38.487 -0.028 0.000 1.305 13 N HN 0.227 nan 8.380 nan 0.000 0.501 14 L N 0.525 121.685 121.223 -0.104 0.000 2.343 14 L HA 0.384 4.724 4.340 0.000 0.000 0.275 14 L C 0.429 177.238 176.870 -0.102 0.000 1.056 14 L CA -1.054 53.723 54.840 -0.105 0.000 0.804 14 L CB 0.949 42.923 42.059 -0.141 0.000 1.203 14 L HN 0.121 nan 8.230 nan 0.000 0.440 15 D N -0.027 120.330 120.400 -0.072 0.000 2.423 15 D HA 0.054 4.694 4.640 0.000 0.000 0.255 15 D C 0.642 176.903 176.300 -0.064 0.000 1.174 15 D CA -0.635 53.331 54.000 -0.058 0.000 1.008 15 D CB 0.571 41.349 40.800 -0.037 0.000 1.101 15 D HN 0.402 nan 8.370 nan 0.000 0.516 16 Q N 0.005 119.777 119.800 -0.047 0.000 2.248 16 Q HA -0.161 4.179 4.340 0.000 0.000 0.208 16 Q C 1.426 177.407 176.000 -0.031 0.000 0.984 16 Q CA 1.740 57.520 55.803 -0.039 0.000 0.875 16 Q CB -0.406 28.321 28.738 -0.019 0.000 0.910 16 Q HN 0.503 nan 8.270 nan 0.000 0.433 17 S N -0.233 115.450 115.700 -0.028 0.000 2.327 17 S HA -0.094 4.376 4.470 0.000 0.000 0.213 17 S C 1.766 176.351 174.600 -0.025 0.000 1.032 17 S CA 0.869 59.056 58.200 -0.020 0.000 0.960 17 S CB -0.325 62.865 63.200 -0.016 0.000 0.900 17 S HN 0.470 nan 8.310 nan 0.000 0.469 18 Q N 1.087 120.868 119.800 -0.032 0.000 2.082 18 Q HA -0.209 4.131 4.340 0.000 0.000 0.211 18 Q C 2.252 178.225 176.000 -0.044 0.000 1.002 18 Q CA 1.728 57.510 55.803 -0.035 0.000 0.868 18 Q CB -0.567 28.145 28.738 -0.043 0.000 0.931 18 Q HN 0.459 nan 8.270 nan 0.000 0.414 19 L N 0.278 121.457 121.223 -0.073 0.000 1.955 19 L HA -0.231 4.109 4.340 0.000 0.000 0.213 19 L C 2.309 179.157 176.870 -0.036 0.000 1.072 19 L CA 1.741 56.521 54.840 -0.099 0.000 0.755 19 L CB -0.532 41.417 42.059 -0.184 0.000 0.888 19 L HN 0.272 nan 8.230 nan 0.000 0.432 20 A N -0.403 122.404 122.820 -0.021 0.000 2.084 20 A HA -0.248 4.072 4.320 0.000 0.000 0.221 20 A C 2.119 179.712 177.584 0.014 0.000 1.161 20 A CA 1.908 53.951 52.037 0.010 0.000 0.653 20 A CB -0.864 18.141 19.000 0.007 0.000 0.802 20 A HN 0.595 nan 8.150 nan 0.000 0.457 21 L N -0.252 120.973 121.223 0.002 0.000 2.027 21 L HA -0.112 4.228 4.340 0.000 0.000 0.206 21 L C 2.150 179.030 176.870 0.017 0.000 1.074 21 L CA 2.378 57.222 54.840 0.006 0.000 0.745 21 L CB -0.620 41.438 42.059 -0.002 0.000 0.898 21 L HN 0.348 nan 8.230 nan 0.000 0.433 22 E N 0.537 120.748 120.200 0.019 0.000 2.051 22 E HA -0.236 4.114 4.350 0.000 0.000 0.192 22 E C 2.116 178.754 176.600 0.062 0.000 0.991 22 E CA 1.521 57.942 56.400 0.035 0.000 0.799 22 E CB -0.383 29.335 29.700 0.030 0.000 0.748 22 E HN 0.602 nan 8.360 nan 0.000 0.449 23 K N 0.790 121.238 120.400 0.079 0.000 2.160 23 K HA -0.225 4.095 4.320 0.000 0.000 0.206 23 K C 2.141 178.779 176.600 0.063 0.000 1.047 23 K CA 1.479 57.832 56.287 0.109 0.000 0.930 23 K CB -0.106 32.465 32.500 0.118 0.000 0.720 23 K HN 0.029 nan 8.250 nan 0.000 0.450 24 E N 1.741 121.965 120.200 0.040 0.000 2.005 24 E HA -0.182 4.168 4.350 0.000 0.000 0.198 24 E C 1.782 178.396 176.600 0.024 0.000 1.010 24 E CA 1.540 57.953 56.400 0.022 0.000 0.825 24 E CB -0.336 29.374 29.700 0.016 0.000 0.769 24 E HN 0.247 nan 8.360 nan 0.000 0.456 25 I N 0.603 121.192 120.570 0.031 0.000 2.236 25 I HA -0.303 3.867 4.170 0.000 0.000 0.249 25 I C 2.492 178.642 176.117 0.054 0.000 1.102 25 I CA 1.174 62.496 61.300 0.037 0.000 1.365 25 I CB -0.455 37.567 38.000 0.037 0.000 1.051 25 I HN 0.236 nan 8.210 nan 0.000 0.420 26 I N 0.119 120.732 120.570 0.072 0.000 2.113 26 I HA -0.296 3.874 4.170 0.000 0.000 0.238 26 I C 2.764 178.915 176.117 0.057 0.000 1.070 26 I CA 1.388 62.751 61.300 0.105 0.000 1.332 26 I CB -0.497 37.618 38.000 0.193 0.000 1.044 26 I HN 0.314 nan 8.210 nan 0.000 0.402 27 Q N 0.342 120.141 119.800 -0.001 0.000 2.135 27 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 27 Q C 2.268 178.259 176.000 -0.015 0.000 0.981 27 Q CA 1.489 57.256 55.803 -0.061 0.000 0.856 27 Q CB -0.413 28.278 28.738 -0.079 0.000 0.902 27 Q HN 0.449 nan 8.270 nan 0.000 0.425 28 R N -0.099 120.405 120.500 0.006 0.000 2.080 28 R HA -0.153 4.187 4.340 0.000 0.000 0.236 28 R C 2.174 178.491 176.300 0.029 0.000 1.137 28 R CA 1.470 57.575 56.100 0.009 0.000 0.943 28 R CB -0.185 30.122 30.300 0.012 0.000 0.846 28 R HN 0.241 nan 8.270 nan 0.000 0.431 29 A N 1.017 123.881 122.820 0.073 0.000 1.841 29 A HA -0.135 4.185 4.320 0.000 0.000 0.214 29 A C 2.212 179.930 177.584 0.223 0.000 1.195 29 A CA 1.175 53.310 52.037 0.163 0.000 0.611 29 A CB -0.741 18.373 19.000 0.189 0.000 0.835 29 A HN 0.299 nan 8.150 nan 0.000 0.443 30 L N -0.720 120.589 121.223 0.143 0.000 1.991 30 L HA -0.335 4.005 4.340 0.000 0.000 0.221 30 L C 2.758 179.698 176.870 0.116 0.000 1.079 30 L CA 2.350 57.262 54.840 0.119 0.000 0.778 30 L CB -0.750 41.327 42.059 0.030 0.000 0.893 30 L HN 0.595 nan 8.230 nan 0.000 0.437 31 E N 0.510 120.739 120.200 0.048 0.000 2.038 31 E HA -0.247 4.103 4.350 0.000 0.000 0.195 31 E C 1.793 178.394 176.600 0.001 0.000 1.000 31 E CA 1.547 57.958 56.400 0.018 0.000 0.803 31 E CB -0.117 29.576 29.700 -0.011 0.000 0.750 31 E HN 0.535 nan 8.360 nan 0.000 0.448 32 N N -1.026 117.650 118.700 -0.040 0.000 2.586 32 N HA -0.183 4.557 4.740 0.000 0.000 0.191 32 N C -0.047 175.237 175.510 -0.377 0.000 1.085 32 N CA 0.497 53.423 53.050 -0.207 0.000 0.921 32 N CB 0.008 38.328 38.487 -0.279 0.000 0.954 32 N HN 0.238 nan 8.380 nan 0.000 0.448 33 Y N -0.879 119.420 120.300 -0.002 0.000 2.634 33 Y HA 0.279 4.829 4.550 0.000 0.000 0.292 33 Y C 1.252 177.157 175.900 0.009 0.000 0.996 33 Y CA -0.553 57.548 58.100 0.002 0.000 1.165 33 Y CB 0.804 39.263 38.460 -0.002 0.000 1.194 33 Y HN -0.042 nan 8.280 nan 0.000 0.585 34 G N 0.590 109.445 108.800 0.092 0.000 2.200 34 G HA2 -0.364 3.596 3.960 0.000 0.000 0.268 34 G HA3 -0.364 3.596 3.960 0.000 0.000 0.268 34 G C 0.675 175.621 174.900 0.078 0.000 0.986 34 G CA 0.298 45.440 45.100 0.070 0.000 0.677 34 G HN 0.725 nan 8.290 nan 0.000 0.532 35 A N -0.252 122.626 122.820 0.098 0.000 2.531 35 A HA 0.545 4.865 4.320 0.000 0.000 0.236 35 A C 0.912 178.519 177.584 0.039 0.000 1.062 35 A CA 1.057 53.140 52.037 0.078 0.000 0.760 35 A CB 0.198 19.245 19.000 0.078 0.000 0.995 35 A HN 0.961 nan 8.150 nan 0.000 0.501 36 R N 2.987 123.505 120.500 0.029 0.000 2.513 36 R HA 0.401 4.741 4.340 0.000 0.000 0.283 36 R C -1.368 174.931 176.300 -0.001 0.000 1.535 36 R CA -0.515 55.590 56.100 0.009 0.000 1.315 36 R CB 0.538 30.845 30.300 0.012 0.000 1.163 36 R HN 0.525 nan 8.270 nan 0.000 0.573 37 V N 4.692 124.591 119.914 -0.025 0.000 2.536 37 V HA -0.094 4.026 4.120 0.000 0.000 0.287 37 V C 1.114 177.206 176.094 -0.003 0.000 0.979 37 V CA 0.948 63.227 62.300 -0.036 0.000 1.161 37 V CB 0.363 32.123 31.823 -0.104 0.000 0.915 37 V HN 0.828 nan 8.190 nan 0.000 0.467 38 E N 4.151 124.361 120.200 0.017 0.000 2.442 38 E HA 0.087 4.437 4.350 0.000 0.000 0.195 38 E C 0.461 177.107 176.600 0.077 0.000 1.030 38 E CA 0.284 56.707 56.400 0.039 0.000 0.869 38 E CB 0.240 29.963 29.700 0.039 0.000 0.857 38 E HN 0.916 nan 8.360 nan 0.000 0.505 39 K N -1.803 118.657 120.400 0.099 0.000 3.324 39 K HA 0.154 4.474 4.320 0.000 0.000 0.384 39 K C -1.193 175.582 176.600 0.291 0.000 1.159 39 K CA -0.550 55.841 56.287 0.173 0.000 0.926 39 K CB 0.267 32.893 32.500 0.210 0.000 1.352 39 K HN -0.052 nan 8.250 nan 0.000 0.433 40 V N -1.801 118.323 119.914 0.349 0.000 3.126 40 V HA 0.783 4.903 4.120 0.000 0.000 0.314 40 V C -1.350 175.025 176.094 0.469 0.000 1.138 40 V CA -0.421 62.203 62.300 0.539 0.000 1.034 40 V CB 2.096 34.234 31.823 0.526 0.000 1.075 40 V HN 0.893 nan 8.190 nan 0.000 0.442 41 E N 1.156 121.650 120.200 0.490 0.000 2.361 41 E HA 0.309 4.659 4.350 0.000 0.000 0.270 41 E C -1.456 175.230 176.600 0.143 0.000 0.911 41 E CA -0.138 56.373 56.400 0.185 0.000 0.818 41 E CB 1.952 31.578 29.700 -0.123 0.000 1.332 41 E HN 0.876 nan 8.360 nan 0.000 0.402 42 E N 4.952 125.203 120.200 0.085 0.000 2.136 42 E HA 0.110 4.460 4.350 0.000 0.000 0.246 42 E C 0.815 177.371 176.600 -0.074 0.000 1.017 42 E CA -0.193 56.218 56.400 0.018 0.000 0.883 42 E CB 0.290 30.042 29.700 0.085 0.000 1.199 42 E HN 0.445 nan 8.360 nan 0.000 0.447 43 L N 2.330 123.485 121.223 -0.114 0.000 2.456 43 L HA 0.023 4.363 4.340 0.000 0.000 0.224 43 L C 1.443 178.214 176.870 -0.165 0.000 1.148 43 L CA 1.643 56.405 54.840 -0.130 0.000 0.825 43 L CB -2.015 39.953 42.059 -0.152 0.000 0.937 43 L HN 0.797 nan 8.230 nan 0.000 0.450 44 G N 0.197 108.763 108.800 -0.391 0.000 2.536 44 G HA2 -0.314 3.646 3.960 0.000 0.000 0.280 44 G HA3 -0.314 3.646 3.960 0.000 0.000 0.280 44 G C 0.069 174.800 174.900 -0.281 0.000 1.152 44 G CA -0.023 44.719 45.100 -0.597 0.000 0.970 44 G HN 0.184 nan 8.290 nan 0.000 0.549 45 L N 1.097 122.389 121.223 0.115 0.000 2.399 45 L HA 0.747 5.087 4.340 0.000 0.000 0.266 45 L C 0.978 177.927 176.870 0.132 0.000 1.114 45 L CA -0.435 54.529 54.840 0.206 0.000 0.804 45 L CB 1.133 43.316 42.059 0.207 0.000 1.146 45 L HN 0.657 nan 8.230 nan 0.000 0.451 46 R N 1.269 121.877 120.500 0.180 0.000 2.663 46 R HA 0.376 4.716 4.340 0.000 0.000 0.267 46 R C -1.325 175.036 176.300 0.102 0.000 1.038 46 R CA -1.193 54.956 56.100 0.082 0.000 0.886 46 R CB 1.906 32.163 30.300 -0.072 0.000 1.249 46 R HN 0.406 nan 8.270 nan 0.000 0.463 47 R N 2.632 123.152 120.500 0.033 0.000 2.272 47 R HA 0.245 4.585 4.340 0.000 0.000 0.334 47 R C 0.159 176.468 176.300 0.015 0.000 1.117 47 R CA -0.319 55.797 56.100 0.027 0.000 0.966 47 R CB -0.571 29.735 30.300 0.010 0.000 1.049 47 R HN 0.459 nan 8.270 nan 0.000 0.477 48 L N 1.472 122.707 121.223 0.021 0.000 2.529 48 L HA -0.065 4.275 4.340 0.000 0.000 0.287 48 L C 1.715 178.553 176.870 -0.054 0.000 1.241 48 L CA 0.077 54.891 54.840 -0.044 0.000 0.857 48 L CB 0.270 42.238 42.059 -0.151 0.000 1.113 48 L HN 0.597 nan 8.230 nan 0.000 0.504 49 A N 3.358 126.157 122.820 -0.035 0.000 2.019 49 A HA -0.077 4.243 4.320 0.000 0.000 0.219 49 A C 0.355 178.065 177.584 0.211 0.000 1.164 49 A CA 1.315 53.422 52.037 0.115 0.000 0.644 49 A CB -0.390 18.754 19.000 0.240 0.000 0.805 49 A HN 0.733 nan 8.150 nan 0.000 0.449 50 Y N -3.996 116.327 120.300 0.039 0.000 2.581 50 Y HA 0.645 5.195 4.550 0.000 0.000 0.337 50 Y C -3.260 172.662 175.900 0.035 0.000 1.108 50 Y CA -3.822 54.297 58.100 0.031 0.000 1.033 50 Y CB 0.323 38.798 38.460 0.025 0.000 1.318 50 Y HN -0.137 nan 8.280 nan 0.000 0.459 51 P HA 0.230 nan 4.420 nan 0.000 0.268 51 P C -0.639 176.653 177.300 -0.013 0.000 1.204 51 P CA 0.490 63.590 63.100 -0.000 0.000 0.768 51 P CB 1.357 33.087 31.700 0.051 0.000 0.842 52 I N 2.213 122.734 120.570 -0.082 0.000 2.448 52 I HA 0.344 4.514 4.170 0.000 0.000 0.281 52 I C 0.408 176.508 176.117 -0.029 0.000 1.027 52 I CA -0.680 60.586 61.300 -0.057 0.000 1.111 52 I CB 1.263 39.176 38.000 -0.145 0.000 1.236 52 I HN 0.542 nan 8.210 nan 0.000 0.452 53 A N 5.735 128.557 122.820 0.004 0.000 3.009 53 A HA -0.200 4.120 4.320 0.000 0.000 0.264 53 A C 1.231 178.815 177.584 0.001 0.000 1.408 53 A CA 1.012 53.049 52.037 -0.000 0.000 0.789 53 A CB -1.403 17.587 19.000 -0.016 0.000 1.040 53 A HN 0.828 nan 8.150 nan 0.000 0.576 54 K N -1.812 118.595 120.400 0.012 0.000 3.571 54 K HA -0.203 4.117 4.320 0.000 0.000 0.275 54 K C -0.098 176.505 176.600 0.005 0.000 1.034 54 K CA 1.661 57.956 56.287 0.013 0.000 1.116 54 K CB -2.101 30.405 32.500 0.009 0.000 1.386 54 K HN 0.897 nan 8.250 nan 0.000 0.466 55 D N 2.524 122.920 120.400 -0.007 0.000 2.458 55 D HA 0.035 4.675 4.640 0.000 0.000 0.243 55 D C -1.212 175.079 176.300 -0.015 0.000 1.146 55 D CA -0.794 53.200 54.000 -0.011 0.000 0.877 55 D CB 0.955 41.742 40.800 -0.021 0.000 1.176 55 D HN 0.086 nan 8.370 nan 0.000 0.461 56 P HA -0.028 nan 4.420 nan 0.000 0.249 56 P C -0.083 177.216 177.300 -0.002 0.000 1.229 56 P CA 0.551 63.650 63.100 -0.002 0.000 0.788 56 P CB 0.547 32.253 31.700 0.010 0.000 1.072 57 Q N -1.681 118.121 119.800 0.003 0.000 2.831 57 Q HA 0.729 5.069 4.340 0.000 0.000 0.322 57 Q C -1.155 174.861 176.000 0.026 0.000 0.923 57 Q CA -1.120 54.705 55.803 0.035 0.000 0.767 57 Q CB 1.397 30.169 28.738 0.056 0.000 1.469 57 Q HN -0.084 nan 8.270 nan 0.000 0.496 58 G N -0.525 108.323 108.800 0.079 0.000 2.646 58 G HA2 0.409 4.369 3.960 0.000 0.000 0.291 58 G HA3 0.409 4.369 3.960 0.000 0.000 0.291 58 G C -2.568 172.375 174.900 0.072 0.000 1.445 58 G CA -0.645 44.444 45.100 -0.018 0.000 0.814 58 G HN 0.446 nan 8.290 nan 0.000 0.495 59 Y N 0.898 121.106 120.300 -0.153 0.000 2.353 59 Y HA 0.677 5.227 4.550 0.000 0.000 0.340 59 Y C -0.868 174.940 175.900 -0.152 0.000 0.972 59 Y CA -1.220 56.852 58.100 -0.046 0.000 1.157 59 Y CB 0.641 39.084 38.460 -0.030 0.000 1.157 59 Y HN 0.296 nan 8.280 nan 0.000 0.495 60 F N 6.631 126.394 119.950 -0.313 0.000 2.410 60 F HA 0.446 4.973 4.527 0.000 0.000 0.349 60 F C -0.180 175.445 175.800 -0.291 0.000 1.117 60 F CA -0.331 57.531 58.000 -0.229 0.000 1.104 60 F CB 0.679 39.585 39.000 -0.157 0.000 1.122 60 F HN 0.338 nan 8.300 nan 0.000 0.483 61 L N 1.407 122.616 121.223 -0.023 0.000 2.585 61 L HA 0.604 4.944 4.340 0.000 0.000 0.260 61 L C -1.503 175.371 176.870 0.006 0.000 1.085 61 L CA -0.969 53.827 54.840 -0.074 0.000 0.913 61 L CB 1.960 43.907 42.059 -0.188 0.000 1.638 61 L HN 0.745 nan 8.230 nan 0.000 0.531 62 W N 0.285 121.281 121.300 -0.507 0.000 4.528 62 W HA 0.342 5.002 4.660 0.000 0.000 0.243 62 W C -2.246 174.104 176.519 -0.281 0.000 1.346 62 W CA -0.629 56.500 57.345 -0.360 0.000 1.379 62 W CB 0.321 29.713 29.460 -0.112 0.000 1.097 62 W HN 0.112 nan 8.180 nan 0.000 0.528 63 Y N 3.535 123.542 120.300 -0.488 0.000 2.492 63 Y HA 0.410 4.960 4.550 0.000 0.000 0.346 63 Y C -0.145 175.255 175.900 -0.833 0.000 0.997 63 Y CA -1.635 56.202 58.100 -0.438 0.000 1.025 63 Y CB 2.218 40.570 38.460 -0.179 0.000 1.263 63 Y HN 0.401 nan 8.280 nan 0.000 0.454 64 Q N 3.361 122.879 119.800 -0.468 0.000 2.563 64 Q HA 0.578 4.918 4.340 0.000 0.000 0.232 64 Q C -0.862 175.077 176.000 -0.101 0.000 1.106 64 Q CA -0.588 54.989 55.803 -0.376 0.000 0.913 64 Q CB 0.623 29.238 28.738 -0.206 0.000 1.175 64 Q HN 0.726 nan 8.270 nan 0.000 0.540 65 V N 0.524 120.408 119.914 -0.050 0.000 3.556 65 V HA 0.507 4.627 4.120 0.000 0.000 0.292 65 V C -0.241 175.865 176.094 0.020 0.000 1.030 65 V CA -0.430 61.878 62.300 0.014 0.000 1.009 65 V CB 1.626 33.484 31.823 0.059 0.000 1.242 65 V HN 0.826 nan 8.190 nan 0.000 0.431 66 E N 1.212 121.430 120.200 0.031 0.000 3.074 66 E HA 0.425 4.775 4.350 0.000 0.000 0.287 66 E C -0.655 175.972 176.600 0.045 0.000 1.194 66 E CA -0.484 55.916 56.400 0.000 0.000 0.836 66 E CB 0.889 30.579 29.700 -0.017 0.000 1.468 66 E HN 0.897 nan 8.360 nan 0.000 0.383 67 M N -0.176 119.498 119.600 0.124 0.000 2.811 67 M HA 0.743 5.223 4.480 0.000 0.000 0.303 67 M C -2.564 173.838 176.300 0.169 0.000 1.227 67 M CA -2.450 52.938 55.300 0.147 0.000 0.874 67 M CB 1.486 34.189 32.600 0.171 0.000 1.681 67 M HN -0.115 nan 8.290 nan 0.000 0.500 68 P HA 0.151 nan 4.420 nan 0.000 0.274 68 P C -0.669 176.726 177.300 0.158 0.000 1.291 68 P CA -0.031 63.142 63.100 0.121 0.000 0.815 68 P CB 0.496 32.250 31.700 0.089 0.000 0.897 69 E N 2.841 123.168 120.200 0.212 0.000 2.197 69 E HA -0.322 4.028 4.350 0.000 0.000 0.205 69 E C 1.301 177.961 176.600 0.099 0.000 1.029 69 E CA 1.876 58.421 56.400 0.242 0.000 0.828 69 E CB -1.125 28.721 29.700 0.242 0.000 0.737 69 E HN 0.525 nan 8.360 nan 0.000 0.464 70 D N 0.559 121.006 120.400 0.078 0.000 2.389 70 D HA -0.215 4.425 4.640 0.000 0.000 0.221 70 D C 1.150 177.471 176.300 0.035 0.000 0.974 70 D CA 0.826 54.855 54.000 0.048 0.000 0.923 70 D CB -0.073 40.756 40.800 0.048 0.000 0.892 70 D HN 0.289 nan 8.370 nan 0.000 0.518 71 R N -0.403 120.116 120.500 0.032 0.000 2.541 71 R HA 0.173 4.513 4.340 0.000 0.000 0.332 71 R C 1.922 178.155 176.300 -0.111 0.000 0.951 71 R CA -0.063 56.042 56.100 0.010 0.000 1.136 71 R CB 0.847 31.222 30.300 0.126 0.000 1.449 71 R HN -0.010 nan 8.270 nan 0.000 0.531 72 V N 1.701 121.530 119.914 -0.141 0.000 2.282 72 V HA -0.356 3.764 4.120 0.000 0.000 0.249 72 V C 2.008 177.935 176.094 -0.278 0.000 1.057 72 V CA 1.936 64.061 62.300 -0.291 0.000 1.032 72 V CB -0.478 31.045 31.823 -0.500 0.000 0.645 72 V HN 0.407 nan 8.190 nan 0.000 0.447 73 N N 0.087 118.665 118.700 -0.203 0.000 2.104 73 N HA -0.199 4.541 4.740 0.000 0.000 0.190 73 N C 1.586 176.975 175.510 -0.202 0.000 1.024 73 N CA 2.032 54.979 53.050 -0.172 0.000 0.853 73 N CB -0.255 38.166 38.487 -0.109 0.000 1.008 73 N HN 0.569 nan 8.380 nan 0.000 0.424 74 D N 1.234 121.494 120.400 -0.233 0.000 2.084 74 D HA -0.103 4.537 4.640 0.000 0.000 0.194 74 D C 2.038 177.978 176.300 -0.601 0.000 0.990 74 D CA 0.256 54.071 54.000 -0.309 0.000 0.826 74 D CB -0.370 40.305 40.800 -0.208 0.000 0.971 74 D HN 0.048 nan 8.370 nan 0.000 0.453 75 L N 0.937 121.609 121.223 -0.918 0.000 2.034 75 L HA -0.258 4.082 4.340 0.000 0.000 0.217 75 L C 1.973 178.600 176.870 -0.404 0.000 1.077 75 L CA 2.268 56.564 54.840 -0.906 0.000 0.769 75 L CB -1.070 40.670 42.059 -0.533 0.000 0.890 75 L HN 0.065 nan 8.230 nan 0.000 0.435 76 A N -0.264 122.379 122.820 -0.295 0.000 2.015 76 A HA -0.204 4.116 4.320 0.000 0.000 0.219 76 A C 2.450 179.952 177.584 -0.136 0.000 1.163 76 A CA 1.331 53.260 52.037 -0.181 0.000 0.646 76 A CB -0.545 18.356 19.000 -0.165 0.000 0.806 76 A HN 0.576 nan 8.150 nan 0.000 0.448 77 R N -0.156 120.253 120.500 -0.152 0.000 2.057 77 R HA -0.147 4.193 4.340 0.000 0.000 0.229 77 R C 2.060 178.323 176.300 -0.062 0.000 1.136 77 R CA 1.764 57.809 56.100 -0.091 0.000 0.952 77 R CB -0.348 29.903 30.300 -0.082 0.000 0.848 77 R HN 0.392 nan 8.270 nan 0.000 0.430 78 E N 0.967 121.122 120.200 -0.075 0.000 2.171 78 E HA -0.165 4.186 4.350 0.000 0.000 0.197 78 E C 1.931 178.541 176.600 0.015 0.000 0.997 78 E CA 1.325 57.735 56.400 0.017 0.000 0.810 78 E CB -0.289 29.489 29.700 0.130 0.000 0.738 78 E HN 0.466 nan 8.360 nan 0.000 0.467 79 L N -0.382 120.825 121.223 -0.027 0.000 2.240 79 L HA -0.003 4.337 4.340 0.000 0.000 0.211 79 L C 2.421 179.284 176.870 -0.010 0.000 1.106 79 L CA 0.795 55.631 54.840 -0.007 0.000 0.793 79 L CB -0.178 41.867 42.059 -0.025 0.000 0.927 79 L HN 0.101 nan 8.230 nan 0.000 0.446 80 R N -0.112 120.374 120.500 -0.023 0.000 2.119 80 R HA -0.012 4.328 4.340 0.000 0.000 0.222 80 R C 2.185 178.480 176.300 -0.009 0.000 1.088 80 R CA 0.687 56.775 56.100 -0.020 0.000 0.984 80 R CB -0.200 30.083 30.300 -0.027 0.000 0.884 80 R HN 0.272 nan 8.270 nan 0.000 0.447 81 I N 1.398 121.967 120.570 -0.002 0.000 2.093 81 I HA -0.347 3.823 4.170 0.000 0.000 0.239 81 I C 0.723 176.842 176.117 0.004 0.000 1.026 81 I CA 1.320 62.623 61.300 0.005 0.000 1.295 81 I CB -0.521 37.489 38.000 0.016 0.000 1.007 81 I HN 0.095 nan 8.210 nan 0.000 0.401 82 R N 2.388 122.893 120.500 0.008 0.000 2.481 82 R HA -0.116 4.224 4.340 0.000 0.000 0.291 82 R C 0.581 176.880 176.300 -0.002 0.000 0.934 82 R CA 0.366 56.469 56.100 0.006 0.000 1.116 82 R CB -0.175 30.131 30.300 0.011 0.000 0.895 82 R HN 0.333 nan 8.270 nan 0.000 0.410 83 D N 1.619 122.017 120.400 -0.004 0.000 2.178 83 D HA -0.103 4.537 4.640 0.000 0.000 0.202 83 D C 1.077 177.369 176.300 -0.013 0.000 0.974 83 D CA 1.092 55.087 54.000 -0.008 0.000 0.841 83 D CB 0.106 40.902 40.800 -0.007 0.000 0.953 83 D HN 0.441 nan 8.370 nan 0.000 0.478 84 N N 0.141 118.833 118.700 -0.013 0.000 2.550 84 N HA -0.041 4.699 4.740 0.000 0.000 0.186 84 N C -0.172 175.324 175.510 -0.023 0.000 1.110 84 N CA 0.142 53.181 53.050 -0.019 0.000 0.912 84 N CB 0.791 39.267 38.487 -0.019 0.000 0.968 84 N HN 0.040 nan 8.380 nan 0.000 0.448 85 V N 3.014 122.917 119.914 -0.019 0.000 2.353 85 V HA 0.155 4.275 4.120 0.000 0.000 0.264 85 V C 1.332 177.403 176.094 -0.038 0.000 1.049 85 V CA -0.283 62.001 62.300 -0.027 0.000 0.896 85 V CB 0.891 32.705 31.823 -0.016 0.000 1.025 85 V HN 0.256 nan 8.190 nan 0.000 0.475 86 R N 3.254 123.718 120.500 -0.060 0.000 2.397 86 R HA 0.414 4.754 4.340 0.000 0.000 0.241 86 R C 0.171 176.432 176.300 -0.064 0.000 0.914 86 R CA -0.403 55.662 56.100 -0.058 0.000 1.071 86 R CB 0.690 30.951 30.300 -0.064 0.000 1.116 86 R HN 0.406 nan 8.270 nan 0.000 0.524 87 R N 1.010 121.461 120.500 -0.081 0.000 2.572 87 R HA 0.272 4.612 4.340 0.000 0.000 0.273 87 R C -1.874 174.385 176.300 -0.067 0.000 1.168 87 R CA -0.493 55.566 56.100 -0.069 0.000 1.021 87 R CB 2.493 32.736 30.300 -0.095 0.000 1.249 87 R HN -0.046 nan 8.270 nan 0.000 0.423 88 V N 3.560 123.447 119.914 -0.046 0.000 2.482 88 V HA 0.559 4.679 4.120 0.000 0.000 0.295 88 V C -0.139 175.930 176.094 -0.043 0.000 1.026 88 V CA -0.669 61.599 62.300 -0.052 0.000 0.856 88 V CB 2.040 33.830 31.823 -0.055 0.000 1.001 88 V HN 0.712 nan 8.190 nan 0.000 0.424 89 M N 5.669 125.247 119.600 -0.037 0.000 2.151 89 M HA 0.652 5.132 4.480 0.000 0.000 0.290 89 M C -1.805 174.466 176.300 -0.047 0.000 0.965 89 M CA -0.466 54.819 55.300 -0.026 0.000 0.930 89 M CB 1.819 34.430 32.600 0.017 0.000 1.560 89 M HN 0.444 nan 8.290 nan 0.000 0.438 90 V N 5.849 125.718 119.914 -0.075 0.000 2.350 90 V HA 0.489 4.609 4.120 0.000 0.000 0.276 90 V C -0.350 175.712 176.094 -0.053 0.000 1.028 90 V CA -0.623 61.615 62.300 -0.102 0.000 0.860 90 V CB 1.289 32.989 31.823 -0.204 0.000 0.990 90 V HN 0.665 nan 8.190 nan 0.000 0.453 91 V N 4.865 124.789 119.914 0.017 0.000 2.667 91 V HA 0.406 4.526 4.120 0.000 0.000 0.308 91 V C 0.305 176.519 176.094 0.199 0.000 1.048 91 V CA -1.168 61.183 62.300 0.085 0.000 0.928 91 V CB 2.078 33.955 31.823 0.090 0.000 1.004 91 V HN 0.763 nan 8.190 nan 0.000 0.444 92 K N 1.985 122.525 120.400 0.234 0.000 2.350 92 K HA 0.273 4.593 4.320 0.000 0.000 0.279 92 K C 0.224 176.895 176.600 0.119 0.000 1.027 92 K CA -0.070 56.370 56.287 0.256 0.000 0.969 92 K CB 0.661 33.260 32.500 0.165 0.000 0.954 92 K HN 0.726 nan 8.250 nan 0.000 0.474 93 S N 2.666 118.397 115.700 0.052 0.000 2.572 93 S HA 0.060 4.530 4.470 0.000 0.000 0.279 93 S C -0.176 174.452 174.600 0.048 0.000 1.341 93 S CA -0.354 57.880 58.200 0.056 0.000 1.043 93 S CB 0.669 63.883 63.200 0.024 0.000 0.887 93 S HN 0.416 nan 8.310 nan 0.000 0.516 94 Q N 0.755 120.598 119.800 0.071 0.000 2.379 94 Q HA 0.339 4.679 4.340 0.000 0.000 0.278 94 Q C -1.428 174.615 176.000 0.072 0.000 1.068 94 Q CA -1.029 54.813 55.803 0.066 0.000 0.816 94 Q CB 1.393 30.177 28.738 0.077 0.000 1.387 94 Q HN 0.454 nan 8.270 nan 0.000 0.413 95 E N 3.038 123.275 120.200 0.061 0.000 2.502 95 E HA 0.018 4.368 4.350 0.000 0.000 0.261 95 E C -2.124 174.521 176.600 0.076 0.000 0.974 95 E CA -0.731 55.700 56.400 0.052 0.000 0.936 95 E CB -0.156 29.565 29.700 0.035 0.000 0.926 95 E HN 0.233 nan 8.360 nan 0.000 0.459 96 P HA 0.001 nan 4.420 nan 0.000 0.273 96 P C -0.726 176.622 177.300 0.080 0.000 1.319 96 P CA -0.184 62.962 63.100 0.076 0.000 0.885 96 P CB -0.167 31.560 31.700 0.044 0.000 1.015 97 F N 4.896 124.854 119.950 0.013 0.000 2.574 97 F HA 0.028 4.555 4.527 0.000 0.000 0.332 97 F C 0.618 176.420 175.800 0.005 0.000 1.289 97 F CA -0.177 57.829 58.000 0.009 0.000 1.029 97 F CB -0.064 38.942 39.000 0.010 0.000 1.346 97 F HN 0.255 nan 8.300 nan 0.000 0.647 98 L N 6.253 127.372 121.223 -0.173 0.000 2.530 98 L HA 0.302 4.642 4.340 0.000 0.000 0.273 98 L C 0.241 177.057 176.870 -0.091 0.000 1.141 98 L CA -0.184 54.604 54.840 -0.086 0.000 0.905 98 L CB -0.135 41.855 42.059 -0.114 0.000 1.202 98 L HN 0.717 nan 8.230 nan 0.000 0.473 99 A N 4.108 126.994 122.820 0.110 0.000 2.313 99 A HA 0.299 4.619 4.320 0.000 0.000 0.323 99 A C 0.631 178.263 177.584 0.079 0.000 1.133 99 A CA -0.570 51.569 52.037 0.171 0.000 0.847 99 A CB 0.891 20.074 19.000 0.305 0.000 1.308 99 A HN 0.850 nan 8.150 nan 0.000 0.475 100 N N -1.309 117.434 118.700 0.072 0.000 2.708 100 N HA -0.185 4.555 4.740 0.000 0.000 0.251 100 N C -0.064 175.457 175.510 0.018 0.000 1.017 100 N CA 0.850 53.923 53.050 0.039 0.000 0.742 100 N CB -0.926 37.582 38.487 0.036 0.000 0.943 100 N HN 1.323 nan 8.380 nan 0.000 0.539 101 A N 0.000 122.823 122.820 0.004 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 101 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486