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 2qr0_1_P DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPKKD 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.608 176.600 0.014 0.000 1.382 13 E CA 0.000 56.406 56.400 0.011 0.000 0.976 13 E CB 0.000 29.706 29.700 0.010 0.000 0.812 14 V N 1.313 121.237 119.914 0.017 0.000 2.655 14 V HA 0.237 4.357 4.120 0.000 0.000 0.300 14 V C 0.169 176.277 176.094 0.024 0.000 1.044 14 V CA -0.481 61.832 62.300 0.022 0.000 1.095 14 V CB 0.873 32.712 31.823 0.027 0.000 0.952 14 V HN 0.456 nan 8.190 nan 0.000 0.485 15 V N 6.033 125.962 119.914 0.026 0.000 2.498 15 V HA 0.251 4.371 4.120 0.000 0.000 0.279 15 V C 0.582 176.701 176.094 0.042 0.000 1.048 15 V CA -0.799 61.516 62.300 0.025 0.000 0.967 15 V CB 0.796 32.628 31.823 0.016 0.000 0.988 15 V HN 0.855 nan 8.190 nan 0.000 0.473 16 K N 3.287 123.716 120.400 0.047 0.000 2.138 16 K HA 0.234 4.554 4.320 0.000 0.000 0.251 16 K C 0.858 177.525 176.600 0.112 0.000 1.015 16 K CA -0.435 55.903 56.287 0.085 0.000 0.917 16 K CB 0.913 33.461 32.500 0.079 0.000 1.021 16 K HN 0.512 nan 8.250 nan 0.000 0.485 17 F N 1.485 121.447 119.950 0.022 0.000 2.069 17 F HA -0.236 4.291 4.527 0.000 0.000 0.298 17 F C 2.049 177.880 175.800 0.053 0.000 1.113 17 F CA 1.719 59.741 58.000 0.036 0.000 1.214 17 F CB -0.016 38.992 39.000 0.014 0.000 0.978 17 F HN 0.348 nan 8.300 nan 0.000 0.474 18 M N 0.296 119.984 119.600 0.145 0.000 2.213 18 M HA -0.189 4.291 4.480 0.000 0.000 0.263 18 M C 1.626 177.906 176.300 -0.033 0.000 1.062 18 M CA 1.407 56.727 55.300 0.033 0.000 1.105 18 M CB -1.227 31.432 32.600 0.098 0.000 1.385 18 M HN 0.185 nan 8.290 nan 0.000 0.417 19 D N -0.191 120.197 120.400 -0.020 0.000 2.123 19 D HA -0.075 4.565 4.640 0.000 0.000 0.200 19 D C 2.233 178.501 176.300 -0.053 0.000 0.976 19 D CA 0.978 54.964 54.000 -0.025 0.000 0.831 19 D CB -0.182 40.614 40.800 -0.007 0.000 0.974 19 D HN 0.137 nan 8.370 nan 0.000 0.469 20 V N 0.572 120.434 119.914 -0.087 0.000 2.295 20 V HA -0.263 3.857 4.120 0.000 0.000 0.246 20 V C 2.197 178.213 176.094 -0.131 0.000 1.049 20 V CA 1.376 63.615 62.300 -0.101 0.000 1.024 20 V CB -0.667 31.092 31.823 -0.107 0.000 0.648 20 V HN 0.170 nan 8.190 nan 0.000 0.447 21 Y N 0.878 120.954 120.300 -0.374 0.000 2.097 21 Y HA -0.301 4.249 4.550 0.000 0.000 0.282 21 Y C 2.752 178.560 175.900 -0.154 0.000 1.152 21 Y CA 2.201 60.099 58.100 -0.337 0.000 1.136 21 Y CB -0.237 37.890 38.460 -0.555 0.000 0.975 21 Y HN 0.260 nan 8.280 nan 0.000 0.498 22 Q N -0.439 119.399 119.800 0.063 0.000 2.124 22 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 22 Q C 2.248 178.198 176.000 -0.083 0.000 0.977 22 Q CA 1.611 57.425 55.803 0.020 0.000 0.850 22 Q CB -0.139 28.604 28.738 0.009 0.000 0.901 22 Q HN 0.491 nan 8.270 nan 0.000 0.429 23 R N 0.055 120.500 120.500 -0.091 0.000 2.193 23 R HA -0.021 4.319 4.340 0.000 0.000 0.213 23 R C 1.752 178.015 176.300 -0.061 0.000 1.055 23 R CA 1.246 57.277 56.100 -0.114 0.000 0.995 23 R CB 0.194 30.460 30.300 -0.056 0.000 0.893 23 R HN 0.125 nan 8.270 nan 0.000 0.459 24 S N -1.141 114.521 115.700 -0.063 0.000 2.601 24 S HA 0.106 4.576 4.470 0.000 0.000 0.244 24 S C -0.328 174.240 174.600 -0.054 0.000 1.001 24 S CA -0.775 57.404 58.200 -0.034 0.000 0.984 24 S CB 0.000 63.156 63.200 -0.074 0.000 0.842 24 S HN 0.185 nan 8.310 nan 0.000 0.474 25 Y N 1.654 121.837 120.300 -0.196 0.000 2.320 25 Y HA 0.438 4.989 4.550 0.000 0.000 0.324 25 Y C 0.624 176.537 175.900 0.021 0.000 1.190 25 Y CA -1.931 56.051 58.100 -0.196 0.000 1.215 25 Y CB 0.922 39.236 38.460 -0.242 0.000 1.221 25 Y HN 0.363 nan 8.280 nan 0.000 0.486 26 c N 9.432 127.609 118.600 -0.705 0.000 2.250 26 c HA 0.117 4.687 4.570 0.000 0.000 0.405 26 c C -0.302 173.700 174.090 -0.146 0.000 1.516 26 c CA 0.421 56.487 56.329 -0.437 0.000 1.412 26 c CB -2.828 39.334 42.510 -0.580 0.000 2.534 26 c HN 0.918 nan 8.230 nan 0.000 0.621 27 H N 4.418 123.397 119.070 -0.152 0.000 3.008 27 H HA 0.668 5.224 4.556 0.000 0.000 0.354 27 H C -3.370 171.935 175.328 -0.037 0.000 1.252 27 H CA -2.335 53.676 56.048 -0.062 0.000 1.117 27 H CB 0.821 30.577 29.762 -0.011 0.000 1.857 27 H HN 0.310 nan 8.280 nan 0.000 0.547 28 P HA 0.385 nan 4.420 nan 0.000 0.276 28 P C -0.461 176.661 177.300 -0.298 0.000 1.230 28 P CA -0.195 62.808 63.100 -0.162 0.000 0.776 28 P CB 1.094 32.786 31.700 -0.013 0.000 0.888 29 I N 0.219 120.625 120.570 -0.272 0.000 2.827 29 I HA 0.240 4.410 4.170 0.000 0.000 0.298 29 I C -0.343 175.692 176.117 -0.137 0.000 1.235 29 I CA -1.224 59.938 61.300 -0.230 0.000 1.021 29 I CB 2.362 40.161 38.000 -0.335 0.000 1.259 29 I HN 0.227 nan 8.210 nan 0.000 0.427 30 E N 4.224 124.369 120.200 -0.092 0.000 2.383 30 E HA 0.130 4.480 4.350 0.000 0.000 0.257 30 E C -1.190 175.352 176.600 -0.097 0.000 1.079 30 E CA 0.363 56.711 56.400 -0.086 0.000 0.934 30 E CB 0.473 30.136 29.700 -0.062 0.000 0.978 30 E HN 0.507 nan 8.360 nan 0.000 0.462 31 T N 4.803 119.287 114.554 -0.117 0.000 2.856 31 T HA 0.372 4.722 4.350 0.000 0.000 0.283 31 T C -0.224 174.396 174.700 -0.134 0.000 1.008 31 T CA -0.676 61.353 62.100 -0.118 0.000 0.997 31 T CB 0.843 69.636 68.868 -0.125 0.000 0.992 31 T HN 0.380 nan 8.240 nan 0.000 0.454 32 L N 2.975 124.127 121.223 -0.119 0.000 2.255 32 L HA 0.494 4.834 4.340 0.000 0.000 0.289 32 L C -0.541 176.242 176.870 -0.144 0.000 1.046 32 L CA -0.691 54.068 54.840 -0.134 0.000 0.816 32 L CB 0.858 42.855 42.059 -0.104 0.000 1.197 32 L HN 0.346 nan 8.230 nan 0.000 0.427 33 V N 2.287 122.082 119.914 -0.199 0.000 2.435 33 V HA 0.213 4.333 4.120 0.000 0.000 0.290 33 V C 0.069 176.037 176.094 -0.209 0.000 1.030 33 V CA -0.776 61.404 62.300 -0.200 0.000 0.881 33 V CB 1.849 33.519 31.823 -0.255 0.000 0.983 33 V HN 0.574 nan 8.190 nan 0.000 0.445 34 D N 2.978 123.302 120.400 -0.127 0.000 2.390 34 D HA 0.178 4.818 4.640 0.000 0.000 0.249 34 D C 1.120 177.361 176.300 -0.099 0.000 1.144 34 D CA 0.144 54.094 54.000 -0.083 0.000 0.880 34 D CB 1.299 42.103 40.800 0.007 0.000 1.182 34 D HN 0.451 nan 8.370 nan 0.000 0.451 35 I N 3.440 123.931 120.570 -0.132 0.000 2.286 35 I HA -0.264 3.906 4.170 0.000 0.000 0.248 35 I C 2.024 178.153 176.117 0.021 0.000 1.115 35 I CA 0.432 61.624 61.300 -0.180 0.000 1.392 35 I CB -0.168 37.606 38.000 -0.377 0.000 1.065 35 I HN 0.418 nan 8.210 nan 0.000 0.418 36 F N 1.443 121.391 119.950 -0.004 0.000 2.126 36 F HA -0.294 4.233 4.527 0.000 0.000 0.299 36 F C 2.717 178.545 175.800 0.046 0.000 1.096 36 F CA 1.735 59.791 58.000 0.093 0.000 1.255 36 F CB -0.997 38.076 39.000 0.122 0.000 0.997 36 F HN 0.186 nan 8.300 nan 0.000 0.479 37 Q N -0.217 119.687 119.800 0.175 0.000 2.135 37 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 37 Q C 2.003 178.025 176.000 0.037 0.000 0.981 37 Q CA 1.656 57.496 55.803 0.062 0.000 0.856 37 Q CB 0.041 28.793 28.738 0.024 0.000 0.902 37 Q HN 0.313 nan 8.270 nan 0.000 0.425 38 E N -0.516 119.686 120.200 0.004 0.000 2.086 38 E HA -0.068 4.282 4.350 0.000 0.000 0.190 38 E C -0.122 176.549 176.600 0.119 0.000 0.975 38 E CA 0.743 57.122 56.400 -0.034 0.000 0.813 38 E CB 0.271 29.860 29.700 -0.184 0.000 0.768 38 E HN 0.299 nan 8.360 nan 0.000 0.457 39 Y N 0.957 121.295 120.300 0.064 0.000 2.842 39 Y HA 0.244 4.794 4.550 0.000 0.000 0.334 39 Y C -1.695 174.250 175.900 0.075 0.000 1.019 39 Y CA -3.470 54.654 58.100 0.039 0.000 1.258 39 Y CB 0.958 39.416 38.460 -0.002 0.000 1.106 39 Y HN -0.004 nan 8.280 nan 0.000 0.545 40 P HA 0.021 nan 4.420 nan 0.000 0.245 40 P C 0.290 177.559 177.300 -0.052 0.000 1.203 40 P CA 0.776 63.851 63.100 -0.042 0.000 0.792 40 P CB 0.698 32.359 31.700 -0.065 0.000 0.997 41 D N 0.160 120.566 120.400 0.010 0.000 2.277 41 D HA -0.042 4.598 4.640 0.000 0.000 0.208 41 D C 0.558 176.866 176.300 0.013 0.000 0.962 41 D CA 0.744 54.737 54.000 -0.011 0.000 0.865 41 D CB -0.137 40.645 40.800 -0.030 0.000 0.939 41 D HN 0.267 nan 8.370 nan 0.000 0.510 42 E N 1.265 121.510 120.200 0.076 0.000 1.861 42 E HA 0.158 4.508 4.350 0.000 0.000 0.263 42 E C 1.116 177.880 176.600 0.274 0.000 1.137 42 E CA -0.072 56.378 56.400 0.084 0.000 0.944 42 E CB 0.739 30.501 29.700 0.103 0.000 1.092 42 E HN 0.379 nan 8.360 nan 0.000 0.420 43 I N -0.097 120.595 120.570 0.204 0.000 3.790 43 I HA -0.081 4.089 4.170 0.000 0.000 0.305 43 I C 1.887 178.172 176.117 0.280 0.000 1.253 43 I CA -0.064 61.417 61.300 0.302 0.000 1.355 43 I CB -0.262 37.812 38.000 0.124 0.000 1.137 43 I HN 0.173 nan 8.210 nan 0.000 0.435 44 E N 2.370 122.718 120.200 0.247 0.000 2.187 44 E HA -0.208 4.142 4.350 0.000 0.000 0.199 44 E C 0.278 177.030 176.600 0.254 0.000 1.004 44 E CA 1.293 57.851 56.400 0.263 0.000 0.813 44 E CB -0.705 29.185 29.700 0.317 0.000 0.736 44 E HN 0.557 nan 8.360 nan 0.000 0.468 45 Y N 0.346 120.575 120.300 -0.118 0.000 2.307 45 Y HA 0.390 4.940 4.550 0.000 0.000 0.324 45 Y C 0.920 176.496 175.900 -0.540 0.000 1.238 45 Y CA -1.090 56.791 58.100 -0.366 0.000 1.280 45 Y CB 1.073 39.154 38.460 -0.630 0.000 1.248 45 Y HN -0.181 nan 8.280 nan 0.000 0.508 46 I N 2.949 123.296 120.570 -0.372 0.000 2.378 46 I HA 0.206 4.376 4.170 0.000 0.000 0.291 46 I C -1.121 174.760 176.117 -0.393 0.000 0.992 46 I CA -0.618 60.453 61.300 -0.381 0.000 1.154 46 I CB 1.142 39.027 38.000 -0.192 0.000 1.315 46 I HN 0.397 nan 8.210 nan 0.000 0.448 47 F N 5.283 125.194 119.950 -0.065 0.000 2.420 47 F HA 0.446 4.973 4.527 0.000 0.000 0.342 47 F C 0.437 176.209 175.800 -0.046 0.000 1.113 47 F CA -0.635 57.349 58.000 -0.026 0.000 1.059 47 F CB 1.147 40.130 39.000 -0.028 0.000 1.128 47 F HN 0.245 nan 8.300 nan 0.000 0.475 48 K N 5.340 125.840 120.400 0.166 0.000 2.502 48 K HA 0.406 4.726 4.320 0.000 0.000 0.254 48 K C -2.744 173.899 176.600 0.073 0.000 0.947 48 K CA -2.068 54.265 56.287 0.077 0.000 0.834 48 K CB 1.875 34.396 32.500 0.034 0.000 1.112 48 K HN 0.241 nan 8.250 nan 0.000 0.427 49 P HA -0.007 nan 4.420 nan 0.000 0.272 49 P C 0.363 177.678 177.300 0.025 0.000 1.230 49 P CA -0.137 62.971 63.100 0.013 0.000 0.788 49 P CB 1.092 32.779 31.700 -0.022 0.000 0.949 50 S N -0.100 115.603 115.700 0.005 0.000 2.522 50 S HA 0.008 4.478 4.470 0.000 0.000 0.227 50 S C 0.974 175.540 174.600 -0.058 0.000 0.986 50 S CA 0.232 58.433 58.200 0.003 0.000 0.929 50 S CB -1.151 62.035 63.200 -0.024 0.000 0.769 50 S HN 0.734 nan 8.310 nan 0.000 0.529 51 C N 0.067 119.311 119.300 -0.093 0.000 3.080 51 C HA 0.962 5.422 4.460 0.000 0.000 0.307 51 C C -0.568 174.294 174.990 -0.212 0.000 1.311 51 C CA -0.596 58.327 59.018 -0.159 0.000 1.533 51 C CB 1.208 28.875 27.740 -0.121 0.000 1.970 51 C HN 0.635 nan 8.230 nan 0.000 0.467 52 V N -2.696 117.027 119.914 -0.318 0.000 3.007 52 V HA 0.892 5.012 4.120 0.000 0.000 0.311 52 V C -3.026 172.883 176.094 -0.308 0.000 1.120 52 V CA -1.892 60.193 62.300 -0.357 0.000 0.980 52 V CB 1.937 33.375 31.823 -0.642 0.000 1.033 52 V HN 0.899 nan 8.190 nan 0.000 0.429 53 P HA 0.560 nan 4.420 nan 0.000 0.291 53 P C -1.071 176.116 177.300 -0.188 0.000 1.340 53 P CA -0.119 62.874 63.100 -0.178 0.000 0.799 53 P CB 1.032 32.661 31.700 -0.119 0.000 0.917 54 L N 3.299 124.402 121.223 -0.201 0.000 2.323 54 L HA 0.579 4.919 4.340 0.000 0.000 0.265 54 L C 0.572 177.346 176.870 -0.160 0.000 1.012 54 L CA -1.261 53.467 54.840 -0.188 0.000 0.820 54 L CB 1.773 43.686 42.059 -0.244 0.000 1.334 54 L HN 0.132 nan 8.230 nan 0.000 0.427 55 M N 2.530 122.045 119.600 -0.141 0.000 2.120 55 M HA 0.413 4.893 4.480 0.000 0.000 0.354 55 M C -0.538 175.647 176.300 -0.192 0.000 1.287 55 M CA -0.059 55.166 55.300 -0.125 0.000 1.103 55 M CB 0.519 33.079 32.600 -0.067 0.000 1.623 55 M HN 0.417 nan 8.290 nan 0.000 0.471 56 R N 1.275 121.673 120.500 -0.171 0.000 2.771 56 R HA 0.438 4.778 4.340 0.000 0.000 0.274 56 R C -1.257 175.051 176.300 0.013 0.000 0.987 56 R CA -0.605 55.395 56.100 -0.167 0.000 0.908 56 R CB 1.830 32.001 30.300 -0.216 0.000 1.213 56 R HN 0.681 nan 8.270 nan 0.000 0.468 57 c N 2.143 120.897 118.600 0.256 0.000 2.619 57 c HA 0.486 5.056 4.570 0.000 0.000 0.389 57 c C 1.213 175.279 174.090 -0.040 0.000 1.314 57 c CA 0.042 56.403 56.329 0.052 0.000 1.678 57 c CB -0.770 41.746 42.510 0.010 0.000 2.398 57 c HN 0.782 nan 8.230 nan 0.000 0.582 58 G N 1.786 110.509 108.800 -0.128 0.000 3.108 58 G HA2 0.840 4.800 3.960 0.000 0.000 0.268 58 G HA3 0.840 4.800 3.960 0.000 0.000 0.268 58 G C -0.173 174.643 174.900 -0.140 0.000 1.361 58 G CA 0.168 45.193 45.100 -0.125 0.000 1.047 58 G HN 1.470 nan 8.290 nan 0.000 0.540 59 G N -2.427 106.311 108.800 -0.103 0.000 2.746 59 G HA2 0.300 4.260 3.960 0.000 0.000 0.685 59 G HA3 0.300 4.260 3.960 0.000 0.000 0.685 59 G C 0.008 174.837 174.900 -0.118 0.000 1.350 59 G CA -0.173 44.876 45.100 -0.085 0.000 0.837 59 G HN 2.062 nan 8.290 nan 0.000 0.564 60 C N -1.508 117.717 119.300 -0.125 0.000 2.435 60 C HA 0.737 5.197 4.460 0.000 0.000 0.333 60 C C 1.540 176.433 174.990 -0.163 0.000 1.202 60 C CA -0.222 58.726 59.018 -0.116 0.000 1.830 60 C CB 0.880 28.579 27.740 -0.069 0.000 2.326 60 C HN 1.102 nan 8.230 nan 0.000 0.507 61 c N 1.425 119.957 118.600 -0.113 0.000 2.696 61 c HA 0.194 4.764 4.570 0.000 0.000 0.264 61 c C 0.685 174.832 174.090 0.094 0.000 1.288 61 c CA 0.020 56.316 56.329 -0.054 0.000 1.717 61 c CB -2.013 40.465 42.510 -0.054 0.000 1.893 61 c HN 1.014 nan 8.230 nan 0.000 0.577 62 N N 2.194 120.927 118.700 0.055 0.000 2.726 62 N HA -0.143 4.597 4.740 0.000 0.000 0.253 62 N C -0.924 174.643 175.510 0.095 0.000 1.059 62 N CA 1.525 54.631 53.050 0.093 0.000 0.701 62 N CB -1.139 37.446 38.487 0.164 0.000 0.899 62 N HN 0.748 nan 8.380 nan 0.000 0.548 63 D N -0.726 119.709 120.400 0.059 0.000 2.625 63 D HA 0.033 4.673 4.640 0.000 0.000 0.203 63 D C 0.274 176.592 176.300 0.029 0.000 1.230 63 D CA -0.342 53.688 54.000 0.050 0.000 0.784 63 D CB 0.832 41.666 40.800 0.057 0.000 1.936 63 D HN -0.119 nan 8.370 nan 0.000 0.522 64 E N 1.733 121.948 120.200 0.025 0.000 2.268 64 E HA -0.025 4.325 4.350 0.000 0.000 0.195 64 E C 1.553 178.160 176.600 0.012 0.000 0.995 64 E CA 0.733 57.143 56.400 0.016 0.000 0.836 64 E CB 0.175 29.884 29.700 0.016 0.000 0.763 64 E HN 0.568 nan 8.360 nan 0.000 0.491 65 G N 0.259 109.068 108.800 0.015 0.000 3.181 65 G HA2 0.223 4.183 3.960 0.000 0.000 0.219 65 G HA3 0.223 4.183 3.960 0.000 0.000 0.219 65 G C 0.454 175.360 174.900 0.010 0.000 1.182 65 G CA -0.085 45.022 45.100 0.012 0.000 0.791 65 G HN -0.013 nan 8.290 nan 0.000 0.537 66 L N 0.087 121.314 121.223 0.008 0.000 2.388 66 L HA 0.563 4.903 4.340 0.000 0.000 0.264 66 L C -0.639 176.222 176.870 -0.015 0.000 0.998 66 L CA -1.090 53.751 54.840 0.001 0.000 0.817 66 L CB 2.553 44.619 42.059 0.012 0.000 1.338 66 L HN 0.280 nan 8.230 nan 0.000 0.414 67 E N 0.428 120.612 120.200 -0.027 0.000 2.312 67 E HA 0.428 4.778 4.350 0.000 0.000 0.267 67 E C -1.368 175.193 176.600 -0.065 0.000 0.894 67 E CA -0.883 55.491 56.400 -0.042 0.000 0.773 67 E CB 2.214 31.893 29.700 -0.035 0.000 1.241 67 E HN 0.497 nan 8.360 nan 0.000 0.432 68 c N 3.187 121.735 118.600 -0.086 0.000 2.303 68 c HA 0.627 5.197 4.570 0.000 0.000 0.341 68 c C 0.001 174.031 174.090 -0.100 0.000 1.244 68 c CA -0.028 56.231 56.329 -0.116 0.000 1.765 68 c CB -1.241 41.179 42.510 -0.150 0.000 2.379 68 c HN 0.525 nan 8.230 nan 0.000 0.530 69 V N 4.834 124.684 119.914 -0.108 0.000 3.040 69 V HA 0.833 4.953 4.120 0.000 0.000 0.312 69 V C -2.681 173.308 176.094 -0.175 0.000 1.115 69 V CA -2.013 60.210 62.300 -0.128 0.000 0.998 69 V CB 1.877 33.642 31.823 -0.097 0.000 1.042 69 V HN 0.708 nan 8.190 nan 0.000 0.433 70 P HA 0.409 nan 4.420 nan 0.000 0.279 70 P C 0.022 177.208 177.300 -0.189 0.000 1.252 70 P CA 0.264 63.160 63.100 -0.339 0.000 0.811 70 P CB 1.895 33.132 31.700 -0.771 0.000 1.035 71 T N -2.561 111.916 114.554 -0.128 0.000 3.174 71 T HA 0.134 4.484 4.350 0.000 0.000 0.252 71 T C 0.356 175.028 174.700 -0.048 0.000 0.984 71 T CA 0.089 62.147 62.100 -0.070 0.000 1.113 71 T CB -0.445 68.399 68.868 -0.041 0.000 1.088 71 T HN 0.407 nan 8.240 nan 0.000 0.442 72 E N 1.706 121.886 120.200 -0.033 0.000 2.081 72 E HA 0.304 4.654 4.350 0.000 0.000 0.281 72 E C -0.980 175.629 176.600 0.015 0.000 0.986 72 E CA -0.308 56.090 56.400 -0.004 0.000 0.796 72 E CB 0.767 30.472 29.700 0.008 0.000 1.085 72 E HN 0.484 nan 8.360 nan 0.000 0.398 73 E N 1.895 122.113 120.200 0.030 0.000 2.222 73 E HA 0.423 4.773 4.350 0.000 0.000 0.267 73 E C -0.672 175.966 176.600 0.063 0.000 0.963 73 E CA -0.644 55.805 56.400 0.081 0.000 0.837 73 E CB 1.866 31.619 29.700 0.087 0.000 1.183 73 E HN 0.546 nan 8.360 nan 0.000 0.403 74 S N 1.531 117.274 115.700 0.072 0.000 2.705 74 S HA 0.509 4.979 4.470 0.000 0.000 0.280 74 S C -1.042 173.586 174.600 0.046 0.000 1.174 74 S CA -1.076 57.152 58.200 0.048 0.000 0.823 74 S CB 1.413 64.636 63.200 0.038 0.000 1.162 74 S HN 0.386 nan 8.310 nan 0.000 0.487 75 N N 0.227 118.948 118.700 0.036 0.000 2.269 75 N HA 0.628 5.368 4.740 0.000 0.000 0.304 75 N C -1.534 173.998 175.510 0.036 0.000 1.072 75 N CA -0.414 52.658 53.050 0.036 0.000 0.802 75 N CB 1.939 40.441 38.487 0.026 0.000 1.348 75 N HN 0.789 nan 8.380 nan 0.000 0.484 76 I N 0.284 120.885 120.570 0.052 0.000 2.647 76 I HA 0.388 4.558 4.170 0.000 0.000 0.295 76 I C -0.805 175.357 176.117 0.075 0.000 1.078 76 I CA -0.320 61.015 61.300 0.058 0.000 1.048 76 I CB 1.867 39.902 38.000 0.058 0.000 1.239 76 I HN 0.282 nan 8.210 nan 0.000 0.421 77 T N 8.047 122.633 114.554 0.052 0.000 2.797 77 T HA 0.598 4.948 4.350 0.000 0.000 0.279 77 T C -0.510 174.230 174.700 0.067 0.000 0.991 77 T CA -0.487 61.633 62.100 0.033 0.000 0.979 77 T CB 1.230 70.099 68.868 0.002 0.000 0.943 77 T HN 0.441 nan 8.240 nan 0.000 0.444 78 M N 2.382 122.041 119.600 0.097 0.000 2.464 78 M HA 0.363 4.843 4.480 0.000 0.000 0.308 78 M C -0.327 176.023 176.300 0.084 0.000 1.127 78 M CA -0.837 54.534 55.300 0.118 0.000 0.913 78 M CB 2.552 35.281 32.600 0.215 0.000 1.689 78 M HN 0.409 nan 8.290 nan 0.000 0.445 79 Q N 3.172 123.007 119.800 0.058 0.000 2.286 79 Q HA 0.391 4.731 4.340 0.000 0.000 0.267 79 Q C -0.967 175.068 176.000 0.058 0.000 1.028 79 Q CA 0.264 56.094 55.803 0.045 0.000 0.901 79 Q CB 0.925 29.682 28.738 0.032 0.000 1.183 79 Q HN 0.416 nan 8.270 nan 0.000 0.392 80 I N 3.194 123.802 120.570 0.063 0.000 2.545 80 I HA 0.229 4.399 4.170 0.000 0.000 0.292 80 I C -0.171 175.991 176.117 0.075 0.000 1.040 80 I CA -1.123 60.231 61.300 0.089 0.000 1.068 80 I CB 1.599 39.678 38.000 0.132 0.000 1.251 80 I HN 0.637 nan 8.210 nan 0.000 0.424 81 M N 7.378 127.025 119.600 0.079 0.000 2.188 81 M HA 0.271 4.751 4.480 0.000 0.000 0.354 81 M C -0.542 175.820 176.300 0.104 0.000 1.342 81 M CA 0.584 55.916 55.300 0.052 0.000 1.117 81 M CB -0.044 32.581 32.600 0.042 0.000 1.670 81 M HN 0.406 nan 8.290 nan 0.000 0.466 82 R N 6.672 127.183 120.500 0.018 0.000 2.358 82 R HA 0.531 4.871 4.340 0.000 0.000 0.309 82 R C -1.084 175.186 176.300 -0.050 0.000 1.026 82 R CA -0.485 55.649 56.100 0.058 0.000 0.909 82 R CB 0.349 30.771 30.300 0.204 0.000 1.153 82 R HN 0.726 nan 8.270 nan 0.000 0.515 83 I N 2.292 122.798 120.570 -0.106 0.000 2.428 83 I HA 0.192 4.362 4.170 0.000 0.000 0.289 83 I C 0.358 176.335 176.117 -0.234 0.000 1.019 83 I CA -0.306 60.919 61.300 -0.125 0.000 1.351 83 I CB 1.125 39.063 38.000 -0.103 0.000 1.412 83 I HN 0.379 nan 8.210 nan 0.000 0.513 84 K N 8.110 128.372 120.400 -0.229 0.000 2.579 84 K HA 0.384 4.704 4.320 0.000 0.000 0.225 84 K C -2.533 173.979 176.600 -0.145 0.000 0.992 84 K CA -1.759 54.372 56.287 -0.260 0.000 1.018 84 K CB 1.077 33.352 32.500 -0.375 0.000 1.249 84 K HN 0.181 nan 8.250 nan 0.000 0.489 85 P HA -0.115 nan 4.420 nan 0.000 0.263 85 P C -0.754 176.524 177.300 -0.036 0.000 1.175 85 P CA 0.708 63.730 63.100 -0.129 0.000 0.761 85 P CB 0.223 31.880 31.700 -0.073 0.000 0.794 86 H N -0.257 118.784 119.070 -0.047 0.000 2.899 86 H HA -0.196 4.360 4.556 0.000 0.000 0.282 86 H C 0.634 175.933 175.328 -0.048 0.000 1.198 86 H CA 1.381 57.405 56.048 -0.040 0.000 1.140 86 H CB -1.590 28.154 29.762 -0.030 0.000 1.317 86 H HN 0.592 nan 8.280 nan 0.000 0.375 87 Q N -0.868 118.930 119.800 -0.004 0.000 2.035 87 Q HA 0.447 4.787 4.340 0.000 0.000 0.158 87 Q C 0.636 176.593 176.000 -0.072 0.000 0.557 87 Q CA 0.479 56.261 55.803 -0.036 0.000 0.817 87 Q CB 1.885 30.589 28.738 -0.056 0.000 1.066 87 Q HN 0.388 nan 8.270 nan 0.000 0.353 88 G N 0.303 109.040 108.800 -0.106 0.000 2.466 88 G HA2 0.423 4.383 3.960 0.000 0.000 0.291 88 G HA3 0.423 4.383 3.960 0.000 0.000 0.291 88 G C -2.034 172.814 174.900 -0.086 0.000 1.460 88 G CA -0.719 44.319 45.100 -0.103 0.000 0.791 88 G HN 0.214 nan 8.290 nan 0.000 0.505 89 Q N -0.523 119.265 119.800 -0.020 0.000 2.399 89 Q HA 0.838 5.179 4.340 0.000 0.000 0.276 89 Q C -1.002 175.140 176.000 0.236 0.000 1.098 89 Q CA -1.201 54.660 55.803 0.097 0.000 0.827 89 Q CB 2.900 31.658 28.738 0.032 0.000 1.386 89 Q HN 0.923 nan 8.270 nan 0.000 0.443 90 H N -1.007 118.051 119.070 -0.021 0.000 3.024 90 H HA 0.335 4.891 4.556 0.000 0.000 0.324 90 H C -1.440 173.915 175.328 0.045 0.000 1.347 90 H CA -1.229 54.825 56.048 0.010 0.000 1.182 90 H CB 0.365 30.134 29.762 0.012 0.000 1.889 90 H HN 0.597 nan 8.280 nan 0.000 0.528 91 I N 2.187 122.779 120.570 0.038 0.000 2.308 91 I HA 0.357 4.527 4.170 0.000 0.000 0.293 91 I C 1.113 177.203 176.117 -0.044 0.000 1.078 91 I CA 0.372 61.663 61.300 -0.016 0.000 1.292 91 I CB 0.197 38.213 38.000 0.026 0.000 1.423 91 I HN 0.741 nan 8.210 nan 0.000 0.493 92 G N 5.505 114.239 108.800 -0.110 0.000 2.400 92 G HA2 0.481 4.441 3.960 0.000 0.000 0.333 92 G HA3 0.481 4.441 3.960 0.000 0.000 0.333 92 G C -0.519 174.380 174.900 -0.000 0.000 1.143 92 G CA -0.509 44.560 45.100 -0.051 0.000 0.914 92 G HN 0.576 nan 8.290 nan 0.000 0.480 93 E N 1.196 121.401 120.200 0.009 0.000 2.152 93 E HA 0.249 4.599 4.350 0.000 0.000 0.285 93 E C -0.194 176.385 176.600 -0.035 0.000 1.043 93 E CA 0.169 56.568 56.400 -0.002 0.000 0.839 93 E CB 1.190 30.891 29.700 0.002 0.000 1.069 93 E HN 0.309 nan 8.360 nan 0.000 0.399 94 M N 2.091 121.645 119.600 -0.077 0.000 2.227 94 M HA 0.214 4.695 4.480 0.000 0.000 0.335 94 M C -0.107 175.933 176.300 -0.434 0.000 1.053 94 M CA -0.604 54.557 55.300 -0.231 0.000 0.973 94 M CB 2.056 34.480 32.600 -0.293 0.000 1.623 94 M HN 0.302 nan 8.290 nan 0.000 0.434 95 S N 2.700 118.170 115.700 -0.384 0.000 2.562 95 S HA 0.733 5.203 4.470 0.000 0.000 0.275 95 S C -1.170 173.064 174.600 -0.609 0.000 1.281 95 S CA -0.295 57.713 58.200 -0.319 0.000 1.045 95 S CB 0.423 63.556 63.200 -0.111 0.000 0.962 95 S HN 0.448 nan 8.310 nan 0.000 0.503 96 F N 2.296 122.224 119.950 -0.036 0.000 2.588 96 F HA 0.500 5.027 4.527 0.000 0.000 0.310 96 F C -0.352 175.405 175.800 -0.072 0.000 1.082 96 F CA -1.050 56.886 58.000 -0.107 0.000 0.929 96 F CB 1.545 40.443 39.000 -0.171 0.000 1.254 96 F HN 0.473 nan 8.300 nan 0.000 0.455 97 L N 2.939 124.235 121.223 0.121 0.000 2.331 97 L HA 0.389 4.729 4.340 0.000 0.000 0.278 97 L C -0.495 176.354 176.870 -0.035 0.000 1.106 97 L CA 0.407 55.276 54.840 0.048 0.000 0.824 97 L CB 0.494 42.582 42.059 0.050 0.000 1.142 97 L HN 0.617 nan 8.230 nan 0.000 0.443 98 Q N 3.140 122.928 119.800 -0.021 0.000 2.416 98 Q HA 0.435 4.775 4.340 0.000 0.000 0.279 98 Q C -1.372 174.650 176.000 0.036 0.000 1.101 98 Q CA -0.841 54.910 55.803 -0.086 0.000 0.830 98 Q CB 2.108 30.829 28.738 -0.029 0.000 1.402 98 Q HN 0.680 nan 8.270 nan 0.000 0.445 99 H N 0.637 119.693 119.070 -0.023 0.000 2.481 99 H HA 0.291 4.847 4.556 0.000 0.000 0.333 99 H C -0.025 175.290 175.328 -0.022 0.000 1.066 99 H CA -0.784 55.248 56.048 -0.026 0.000 1.209 99 H CB 1.278 31.015 29.762 -0.042 0.000 1.445 99 H HN 0.505 nan 8.280 nan 0.000 0.488 100 N N 1.512 120.278 118.700 0.110 0.000 2.414 100 N HA 0.056 4.796 4.740 0.000 0.000 0.177 100 N C -0.266 175.271 175.510 0.044 0.000 1.062 100 N CA 0.595 53.681 53.050 0.059 0.000 0.890 100 N CB 0.853 39.367 38.487 0.044 0.000 1.070 100 N HN 0.488 nan 8.380 nan 0.000 0.454 101 K N -0.088 120.329 120.400 0.029 0.000 2.525 101 K HA 0.452 4.772 4.320 0.000 0.000 0.254 101 K C -1.525 175.062 176.600 -0.022 0.000 0.934 101 K CA -0.469 55.826 56.287 0.014 0.000 0.802 101 K CB 2.048 34.556 32.500 0.013 0.000 1.295 101 K HN -0.081 nan 8.250 nan 0.000 0.433 102 c N 1.364 119.952 118.600 -0.020 0.000 2.562 102 c HA 0.636 5.206 4.570 0.000 0.000 0.332 102 c C -0.464 173.597 174.090 -0.047 0.000 1.201 102 c CA -0.705 55.587 56.329 -0.062 0.000 1.803 102 c CB 1.399 43.863 42.510 -0.076 0.000 2.328 102 c HN 0.843 nan 8.230 nan 0.000 0.500 103 E N -0.463 119.696 120.200 -0.069 0.000 2.390 103 E HA 0.408 4.758 4.350 0.000 0.000 0.277 103 E C -1.589 174.970 176.600 -0.068 0.000 0.939 103 E CA -0.445 55.929 56.400 -0.044 0.000 0.769 103 E CB 1.767 31.456 29.700 -0.018 0.000 1.251 103 E HN 0.762 nan 8.360 nan 0.000 0.450 104 c N 2.980 121.551 118.600 -0.048 0.000 2.415 104 c HA 0.543 5.113 4.570 0.000 0.000 0.369 104 c C 0.097 174.179 174.090 -0.013 0.000 1.279 104 c CA -0.416 55.886 56.329 -0.046 0.000 1.886 104 c CB -0.569 41.932 42.510 -0.014 0.000 2.468 104 c HN 0.446 nan 8.230 nan 0.000 0.553 105 R N 2.616 123.103 120.500 -0.023 0.000 2.836 105 R HA 0.520 4.860 4.340 0.000 0.000 0.269 105 R C -2.999 173.295 176.300 -0.010 0.000 1.010 105 R CA -1.690 54.401 56.100 -0.014 0.000 0.930 105 R CB 1.667 31.952 30.300 -0.024 0.000 1.218 105 R HN 0.313 nan 8.270 nan 0.000 0.473 106 P HA 0.196 nan 4.420 nan 0.000 0.278 106 P C -0.850 176.446 177.300 -0.007 0.000 1.238 106 P CA -0.357 62.742 63.100 -0.002 0.000 0.794 106 P CB 0.597 32.298 31.700 0.002 0.000 0.955 107 K N 2.591 122.988 120.400 -0.005 0.000 2.349 107 K HA 0.179 4.499 4.320 0.000 0.000 0.288 107 K C 0.183 176.780 176.600 -0.005 0.000 1.058 107 K CA -0.041 56.242 56.287 -0.007 0.000 0.953 107 K CB 0.385 32.882 32.500 -0.006 0.000 0.997 107 K HN 0.303 nan 8.250 nan 0.000 0.477 108 K N 2.872 123.268 120.400 -0.007 0.000 2.235 108 K HA 0.244 4.564 4.320 0.000 0.000 0.266 108 K C -0.750 175.847 176.600 -0.005 0.000 0.980 108 K CA -0.630 55.654 56.287 -0.005 0.000 0.849 108 K CB 1.332 33.829 32.500 -0.006 0.000 1.098 108 K HN 0.545 nan 8.250 nan 0.000 0.445 109 D N 0.000 120.398 120.400 -0.003 0.000 6.856 109 D HA 0.000 4.640 4.640 0.000 0.000 0.175 109 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 109 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 109 D HN 0.000 nan 8.370 nan 0.000 0.683