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 3hg1_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.302 176.300 0.004 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.610 32.600 0.016 0.000 1.302 1 I N 1.976 122.556 120.570 0.017 0.000 2.722 1 I HA 0.418 4.588 4.170 0.000 0.000 0.292 1 I C -1.797 174.393 176.117 0.120 0.000 1.267 1 I CA -0.251 61.070 61.300 0.035 0.000 1.036 1 I CB 2.498 40.486 38.000 -0.019 0.000 1.281 1 I HN 0.818 nan 8.210 nan 0.000 0.423 2 Q N 6.395 126.286 119.800 0.151 0.000 2.266 2 Q HA 0.648 4.988 4.340 0.000 0.000 0.261 2 Q C -1.339 174.796 176.000 0.226 0.000 0.985 2 Q CA -0.939 55.012 55.803 0.247 0.000 0.873 2 Q CB 2.462 31.327 28.738 0.212 0.000 1.306 2 Q HN 0.510 nan 8.270 nan 0.000 0.447 3 R N 0.553 121.232 120.500 0.298 0.000 2.538 3 R HA 0.304 4.644 4.340 0.000 0.000 0.292 3 R C -0.782 175.624 176.300 0.176 0.000 1.008 3 R CA -0.646 55.580 56.100 0.210 0.000 0.896 3 R CB 1.631 32.048 30.300 0.195 0.000 1.187 3 R HN 0.705 nan 8.270 nan 0.000 0.440 4 T N 0.927 115.557 114.554 0.127 0.000 2.916 4 T HA 0.237 4.587 4.350 0.000 0.000 0.303 4 T C -1.753 172.983 174.700 0.061 0.000 1.025 4 T CA -1.263 60.880 62.100 0.073 0.000 1.142 4 T CB 0.703 69.618 68.868 0.079 0.000 0.947 4 T HN 0.274 nan 8.240 nan 0.000 0.544 5 P HA 0.362 nan 4.420 nan 0.000 0.274 5 P C -0.840 176.511 177.300 0.086 0.000 1.256 5 P CA -0.628 62.530 63.100 0.096 0.000 0.795 5 P CB 0.597 32.238 31.700 -0.099 0.000 1.038 6 K N 1.028 121.503 120.400 0.125 0.000 2.259 6 K HA 0.626 4.946 4.320 0.000 0.000 0.252 6 K C -0.170 176.497 176.600 0.111 0.000 0.936 6 K CA -0.699 55.653 56.287 0.109 0.000 0.810 6 K CB 1.636 34.210 32.500 0.124 0.000 1.143 6 K HN 0.467 nan 8.250 nan 0.000 0.427 7 I N 1.962 122.601 120.570 0.115 0.000 2.498 7 I HA 0.290 4.461 4.170 0.000 0.000 0.290 7 I C -0.548 175.688 176.117 0.197 0.000 1.032 7 I CA -0.708 60.671 61.300 0.133 0.000 1.073 7 I CB 2.015 40.063 38.000 0.081 0.000 1.251 7 I HN 0.272 nan 8.210 nan 0.000 0.426 8 Q N 5.118 125.090 119.800 0.287 0.000 2.269 8 Q HA 0.428 4.768 4.340 0.000 0.000 0.263 8 Q C -1.334 174.917 176.000 0.419 0.000 0.983 8 Q CA -0.537 55.490 55.803 0.374 0.000 0.777 8 Q CB 3.580 32.589 28.738 0.450 0.000 1.273 8 Q HN 0.468 nan 8.270 nan 0.000 0.440 9 V N 5.128 125.241 119.914 0.332 0.000 2.328 9 V HA 0.645 4.765 4.120 0.000 0.000 0.278 9 V C -1.583 174.704 176.094 0.322 0.000 1.021 9 V CA -0.146 62.267 62.300 0.187 0.000 0.838 9 V CB 0.179 32.094 31.823 0.153 0.000 0.999 9 V HN 0.716 nan 8.190 nan 0.000 0.447 10 Y N 3.135 123.495 120.300 0.099 0.000 2.715 10 Y HA 0.873 5.423 4.550 0.000 0.000 0.331 10 Y C -0.132 175.720 175.900 -0.080 0.000 1.197 10 Y CA -0.801 57.376 58.100 0.128 0.000 1.079 10 Y CB 1.171 39.724 38.460 0.155 0.000 1.298 10 Y HN 0.564 nan 8.280 nan 0.000 0.477 11 S N 0.274 116.102 115.700 0.214 0.000 2.638 11 S HA 0.449 4.919 4.470 0.000 0.000 0.298 11 S C 0.640 175.382 174.600 0.236 0.000 1.111 11 S CA -0.730 57.535 58.200 0.108 0.000 1.027 11 S CB 2.254 65.591 63.200 0.228 0.000 1.064 11 S HN 0.977 nan 8.310 nan 0.000 0.525 12 R N 0.778 121.373 120.500 0.158 0.000 2.075 12 R HA -0.042 4.298 4.340 0.000 0.000 0.230 12 R C 0.228 176.437 176.300 -0.152 0.000 1.140 12 R CA 1.252 57.345 56.100 -0.011 0.000 0.928 12 R CB -0.311 29.939 30.300 -0.084 0.000 0.834 12 R HN 0.803 nan 8.270 nan 0.000 0.429 13 H N 0.098 119.268 119.070 0.167 0.000 2.567 13 H HA 0.273 4.829 4.556 0.000 0.000 0.345 13 H C -2.240 173.180 175.328 0.154 0.000 1.169 13 H CA -2.559 53.568 56.048 0.130 0.000 1.227 13 H CB 1.224 31.047 29.762 0.102 0.000 1.607 13 H HN 0.206 nan 8.280 nan 0.000 0.534 14 P HA -0.008 nan 4.420 nan 0.000 0.256 14 P C -0.124 177.301 177.300 0.208 0.000 1.189 14 P CA 0.081 63.308 63.100 0.212 0.000 0.808 14 P CB -0.381 31.409 31.700 0.149 0.000 0.793 15 A N 4.276 127.253 122.820 0.263 0.000 2.507 15 A HA 0.024 4.344 4.320 0.000 0.000 0.235 15 A C 1.108 178.777 177.584 0.142 0.000 1.070 15 A CA 0.357 52.524 52.037 0.217 0.000 0.768 15 A CB 0.060 19.296 19.000 0.393 0.000 1.011 15 A HN 0.605 nan 8.150 nan 0.000 0.502 16 E N -0.045 120.200 120.200 0.075 0.000 2.467 16 E HA 0.094 4.444 4.350 0.000 0.000 0.213 16 E C -0.756 175.865 176.600 0.034 0.000 0.823 16 E CA 0.377 56.807 56.400 0.049 0.000 1.233 16 E CB 0.129 29.844 29.700 0.026 0.000 1.233 16 E HN 1.010 nan 8.360 nan 0.000 0.585 17 N N -1.062 117.641 118.700 0.005 0.000 4.192 17 N HA -0.189 4.552 4.740 0.000 0.000 0.322 17 N C 0.520 176.018 175.510 -0.019 0.000 2.204 17 N CA -0.059 52.987 53.050 -0.007 0.000 2.882 17 N CB -1.050 37.465 38.487 0.047 0.000 0.323 17 N HN 0.299 nan 8.380 nan 0.000 0.669 18 G N 0.291 109.069 108.800 -0.037 0.000 2.217 18 G HA2 -0.298 3.662 3.960 0.000 0.000 0.246 18 G HA3 -0.298 3.662 3.960 0.000 0.000 0.246 18 G C -0.509 174.362 174.900 -0.049 0.000 0.990 18 G CA 0.895 45.977 45.100 -0.030 0.000 0.627 18 G HN 0.800 nan 8.290 nan 0.000 0.522 19 K N 1.077 121.434 120.400 -0.071 0.000 2.376 19 K HA 0.669 4.989 4.320 0.000 0.000 0.257 19 K C 0.186 176.704 176.600 -0.137 0.000 0.939 19 K CA -0.425 55.815 56.287 -0.079 0.000 0.809 19 K CB 1.717 34.185 32.500 -0.054 0.000 1.121 19 K HN 0.226 nan 8.250 nan 0.000 0.425 20 S N 2.334 117.953 115.700 -0.135 0.000 2.569 20 S HA 0.097 4.568 4.470 0.000 0.000 0.274 20 S C 0.279 174.768 174.600 -0.185 0.000 1.353 20 S CA 0.332 58.414 58.200 -0.197 0.000 1.023 20 S CB 0.223 63.331 63.200 -0.154 0.000 0.876 20 S HN 0.767 nan 8.310 nan 0.000 0.540 21 N N 0.466 119.008 118.700 -0.264 0.000 3.575 21 N HA 0.444 5.184 4.740 0.000 0.000 0.343 21 N C -2.180 173.277 175.510 -0.087 0.000 1.574 21 N CA -0.543 52.480 53.050 -0.045 0.000 0.832 21 N CB 0.134 38.576 38.487 -0.075 0.000 2.151 21 N HN 0.529 nan 8.380 nan 0.000 0.552 22 F N 0.588 120.694 119.950 0.259 0.000 2.561 22 F HA 0.508 5.035 4.527 0.000 0.000 0.313 22 F C -0.563 175.256 175.800 0.032 0.000 1.126 22 F CA -0.772 57.344 58.000 0.193 0.000 0.918 22 F CB 1.807 40.847 39.000 0.067 0.000 1.199 22 F HN 0.271 nan 8.300 nan 0.000 0.444 23 L N 4.817 125.900 121.223 -0.232 0.000 2.264 23 L HA 0.555 4.895 4.340 0.000 0.000 0.289 23 L C -1.040 175.602 176.870 -0.381 0.000 1.044 23 L CA -0.323 54.085 54.840 -0.720 0.000 0.807 23 L CB 0.404 41.580 42.059 -1.472 0.000 1.192 23 L HN 0.443 nan 8.230 nan 0.000 0.425 24 N N 3.801 122.214 118.700 -0.478 0.000 2.342 24 N HA 0.361 5.101 4.740 0.000 0.000 0.293 24 N C -1.357 173.845 175.510 -0.513 0.000 1.026 24 N CA -0.306 52.456 53.050 -0.480 0.000 0.857 24 N CB 1.788 39.795 38.487 -0.800 0.000 1.256 24 N HN 0.612 nan 8.380 nan 0.000 0.484 25 c N 4.239 122.748 118.600 -0.151 0.000 2.291 25 c HA 0.419 4.989 4.570 0.000 0.000 0.322 25 c C -0.822 173.389 174.090 0.202 0.000 1.205 25 c CA -0.795 55.534 56.329 -0.000 0.000 1.495 25 c CB -1.635 40.880 42.510 0.009 0.000 2.127 25 c HN 0.676 nan 8.230 nan 0.000 0.452 26 Y N 6.771 127.176 120.300 0.175 0.000 2.353 26 Y HA 0.571 5.121 4.550 0.000 0.000 0.340 26 Y C -0.046 176.033 175.900 0.299 0.000 0.972 26 Y CA -0.404 57.884 58.100 0.314 0.000 1.157 26 Y CB 1.081 39.823 38.460 0.471 0.000 1.157 26 Y HN 0.661 nan 8.280 nan 0.000 0.495 27 V N 3.545 123.392 119.914 -0.111 0.000 2.555 27 V HA 0.961 5.081 4.120 0.000 0.000 0.302 27 V C -0.569 175.522 176.094 -0.004 0.000 1.038 27 V CA -0.175 62.113 62.300 -0.020 0.000 0.887 27 V CB 1.051 32.892 31.823 0.030 0.000 0.991 27 V HN 0.870 nan 8.190 nan 0.000 0.434 28 S N 1.431 117.220 115.700 0.148 0.000 2.672 28 S HA 0.822 5.292 4.470 0.000 0.000 0.271 28 S C 0.684 175.407 174.600 0.206 0.000 1.171 28 S CA 0.082 58.376 58.200 0.157 0.000 0.817 28 S CB 0.989 64.170 63.200 -0.032 0.000 1.150 28 S HN 2.644 nan 8.310 nan 0.000 0.478 29 G N 0.253 109.088 108.800 0.057 0.000 2.166 29 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 29 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 29 G C -0.132 174.833 174.900 0.108 0.000 0.986 29 G CA 0.831 45.969 45.100 0.063 0.000 0.683 29 G HN 1.617 nan 8.290 nan 0.000 0.527 30 F N -1.408 118.622 119.950 0.133 0.000 2.411 30 F HA 0.902 5.429 4.527 0.000 0.000 0.324 30 F C 0.171 176.184 175.800 0.357 0.000 1.086 30 F CA -1.521 56.519 58.000 0.067 0.000 1.028 30 F CB 1.160 40.012 39.000 -0.246 0.000 1.284 30 F HN 0.229 nan 8.300 nan 0.000 0.501 31 H N -0.287 119.058 119.070 0.459 0.000 3.153 31 H HA 0.334 4.890 4.556 0.000 0.000 0.323 31 H C -3.012 172.629 175.328 0.522 0.000 1.096 31 H CA -1.328 55.034 56.048 0.525 0.000 1.385 31 H CB 2.124 32.086 29.762 0.334 0.000 2.027 31 H HN 0.393 nan 8.280 nan 0.000 0.499 32 P HA 0.036 nan 4.420 nan 0.000 0.275 32 P C 0.500 177.826 177.300 0.043 0.000 1.270 32 P CA 0.228 63.304 63.100 -0.039 0.000 0.791 32 P CB 0.724 32.392 31.700 -0.053 0.000 1.089 33 S N -1.584 113.822 115.700 -0.491 0.000 2.345 33 S HA -0.094 4.376 4.470 0.000 0.000 0.220 33 S C 0.419 174.982 174.600 -0.061 0.000 1.031 33 S CA 0.783 58.625 58.200 -0.596 0.000 0.996 33 S CB -1.316 61.256 63.200 -1.046 0.000 0.882 33 S HN 0.393 nan 8.310 nan 0.000 0.445 34 D N 1.982 122.309 120.400 -0.122 0.000 2.730 34 D HA 0.232 4.872 4.640 0.000 0.000 0.225 34 D C -0.273 175.994 176.300 -0.055 0.000 1.107 34 D CA 1.061 55.008 54.000 -0.088 0.000 0.837 34 D CB 0.167 40.900 40.800 -0.113 0.000 1.171 34 D HN 0.474 nan 8.370 nan 0.000 0.498 35 I N 0.609 121.121 120.570 -0.096 0.000 2.800 35 I HA 0.081 4.251 4.170 0.000 0.000 0.294 35 I C -1.304 174.701 176.117 -0.188 0.000 1.538 35 I CA -0.647 60.566 61.300 -0.145 0.000 1.010 35 I CB 1.723 39.512 38.000 -0.353 0.000 1.381 35 I HN 0.135 nan 8.210 nan 0.000 0.462 36 E N 5.734 125.813 120.200 -0.203 0.000 2.134 36 E HA 0.601 4.951 4.350 0.000 0.000 0.278 36 E C -1.451 174.948 176.600 -0.336 0.000 0.959 36 E CA -0.676 55.584 56.400 -0.233 0.000 0.783 36 E CB 2.475 32.076 29.700 -0.164 0.000 1.095 36 E HN 0.268 nan 8.360 nan 0.000 0.399 37 V N 3.516 123.124 119.914 -0.510 0.000 2.668 37 V HA 0.339 4.459 4.120 0.000 0.000 0.304 37 V C -0.815 174.935 176.094 -0.573 0.000 1.071 37 V CA -0.907 60.993 62.300 -0.666 0.000 0.894 37 V CB 2.124 33.207 31.823 -1.233 0.000 1.008 37 V HN 0.677 nan 8.190 nan 0.000 0.425 38 D N 3.663 123.858 120.400 -0.343 0.000 2.819 38 D HA 0.526 5.166 4.640 0.000 0.000 0.232 38 D C -0.899 175.311 176.300 -0.150 0.000 1.160 38 D CA -0.379 53.492 54.000 -0.215 0.000 0.858 38 D CB 3.081 43.794 40.800 -0.144 0.000 1.610 38 D HN 0.322 nan 8.370 nan 0.000 0.481 39 L N 2.095 123.253 121.223 -0.108 0.000 2.276 39 L HA 0.409 4.749 4.340 0.000 0.000 0.286 39 L C -0.181 176.674 176.870 -0.026 0.000 1.061 39 L CA -0.520 54.275 54.840 -0.076 0.000 0.807 39 L CB 0.800 42.798 42.059 -0.101 0.000 1.177 39 L HN 0.142 nan 8.230 nan 0.000 0.429 40 L N 4.639 125.868 121.223 0.011 0.000 2.307 40 L HA 0.490 4.830 4.340 0.000 0.000 0.284 40 L C -0.117 176.810 176.870 0.096 0.000 1.023 40 L CA -0.494 54.366 54.840 0.034 0.000 0.810 40 L CB 1.677 43.744 42.059 0.013 0.000 1.231 40 L HN 0.518 nan 8.230 nan 0.000 0.423 41 K N 4.020 124.454 120.400 0.057 0.000 2.425 41 K HA 0.262 4.582 4.320 0.000 0.000 0.259 41 K C -0.676 175.858 176.600 -0.111 0.000 0.978 41 K CA -0.510 55.749 56.287 -0.046 0.000 0.883 41 K CB 0.613 33.180 32.500 0.111 0.000 1.110 41 K HN 0.623 nan 8.250 nan 0.000 0.436 42 N N 3.421 122.013 118.700 -0.180 0.000 2.708 42 N HA -0.193 4.547 4.740 0.000 0.000 0.255 42 N C 0.648 176.126 175.510 -0.054 0.000 1.046 42 N CA 1.378 54.363 53.050 -0.109 0.000 0.715 42 N CB -1.513 36.916 38.487 -0.096 0.000 0.895 42 N HN 1.095 nan 8.380 nan 0.000 0.545 43 G N -1.339 107.438 108.800 -0.038 0.000 2.382 43 G HA2 -0.415 3.545 3.960 0.000 0.000 0.259 43 G HA3 -0.415 3.545 3.960 0.000 0.000 0.259 43 G C 0.113 175.002 174.900 -0.018 0.000 1.009 43 G CA 1.225 46.312 45.100 -0.021 0.000 0.625 43 G HN 0.656 nan 8.290 nan 0.000 0.541 44 E N 0.936 121.124 120.200 -0.019 0.000 2.301 44 E HA 0.584 4.934 4.350 0.000 0.000 0.275 44 E C 1.080 177.677 176.600 -0.005 0.000 1.030 44 E CA -0.675 55.718 56.400 -0.012 0.000 0.852 44 E CB 0.434 30.128 29.700 -0.009 0.000 1.060 44 E HN 0.721 nan 8.360 nan 0.000 0.401 45 R N 3.025 123.520 120.500 -0.009 0.000 2.652 45 R HA 0.423 4.763 4.340 0.000 0.000 0.272 45 R C -0.280 176.021 176.300 0.002 0.000 1.162 45 R CA -0.493 55.600 56.100 -0.010 0.000 1.199 45 R CB 0.417 30.699 30.300 -0.030 0.000 1.166 45 R HN 0.433 nan 8.270 nan 0.000 0.597 46 I N 0.983 121.551 120.570 -0.002 0.000 2.339 46 I HA 0.081 4.251 4.170 0.000 0.000 0.290 46 I C 1.361 177.476 176.117 -0.004 0.000 0.994 46 I CA -0.423 60.880 61.300 0.006 0.000 1.191 46 I CB 1.765 39.767 38.000 0.003 0.000 1.343 46 I HN 0.915 nan 8.210 nan 0.000 0.458 47 E N 5.835 126.036 120.200 0.003 0.000 2.033 47 E HA -0.218 4.133 4.350 0.000 0.000 0.199 47 E C 0.891 177.491 176.600 -0.000 0.000 1.011 47 E CA 1.450 57.850 56.400 0.000 0.000 0.815 47 E CB 0.270 29.973 29.700 0.005 0.000 0.755 47 E HN 0.477 nan 8.360 nan 0.000 0.451 48 K N 0.434 120.836 120.400 0.003 0.000 2.211 48 K HA 0.341 4.662 4.320 0.000 0.000 0.275 48 K C -1.676 174.918 176.600 -0.011 0.000 1.024 48 K CA -0.396 55.892 56.287 0.001 0.000 0.887 48 K CB 1.419 33.925 32.500 0.010 0.000 1.084 48 K HN -0.025 nan 8.250 nan 0.000 0.463 49 V N 4.437 124.339 119.914 -0.020 0.000 2.852 49 V HA 0.186 4.306 4.120 0.000 0.000 0.300 49 V C -1.056 174.990 176.094 -0.080 0.000 1.205 49 V CA -0.886 61.380 62.300 -0.056 0.000 0.940 49 V CB 1.932 33.743 31.823 -0.019 0.000 1.047 49 V HN 0.984 nan 8.190 nan 0.000 0.429 50 E N 3.979 123.989 120.200 -0.317 0.000 2.339 50 E HA 0.791 5.141 4.350 0.000 0.000 0.262 50 E C -1.439 174.756 176.600 -0.675 0.000 0.934 50 E CA -0.918 55.255 56.400 -0.378 0.000 0.802 50 E CB 2.898 32.396 29.700 -0.337 0.000 1.275 50 E HN 0.844 nan 8.360 nan 0.000 0.427 51 H N -1.346 117.392 119.070 -0.554 0.000 3.012 51 H HA 0.308 4.865 4.556 0.000 0.000 0.367 51 H C -0.513 174.729 175.328 -0.143 0.000 1.211 51 H CA -0.758 54.990 56.048 -0.499 0.000 1.139 51 H CB 0.972 30.072 29.762 -1.103 0.000 1.838 51 H HN 0.666 nan 8.280 nan 0.000 0.550 52 S N 1.448 117.171 115.700 0.038 0.000 2.592 52 S HA -0.015 4.455 4.470 0.000 0.000 0.256 52 S C -0.061 174.482 174.600 -0.094 0.000 1.369 52 S CA -0.240 57.968 58.200 0.013 0.000 0.984 52 S CB 0.247 63.503 63.200 0.093 0.000 0.919 52 S HN 0.615 nan 8.310 nan 0.000 0.576 53 D N 0.516 120.876 120.400 -0.067 0.000 2.255 53 D HA 0.304 4.944 4.640 0.000 0.000 0.249 53 D C 0.055 176.332 176.300 -0.039 0.000 1.078 53 D CA -0.505 53.461 54.000 -0.058 0.000 0.896 53 D CB 0.691 41.466 40.800 -0.042 0.000 1.194 53 D HN 0.479 nan 8.370 nan 0.000 0.429 54 L N 1.954 123.185 121.223 0.014 0.000 2.578 54 L HA 0.109 4.449 4.340 0.000 0.000 0.279 54 L C 0.105 176.995 176.870 0.034 0.000 1.227 54 L CA 1.051 55.919 54.840 0.045 0.000 0.900 54 L CB 0.073 42.195 42.059 0.105 0.000 1.144 54 L HN 0.291 nan 8.230 nan 0.000 0.496 55 S N 4.000 119.650 115.700 -0.083 0.000 2.638 55 S HA 0.849 5.319 4.470 0.000 0.000 0.274 55 S C -1.176 173.417 174.600 -0.012 0.000 1.157 55 S CA -0.549 57.568 58.200 -0.138 0.000 0.826 55 S CB 0.876 63.830 63.200 -0.410 0.000 1.139 55 S HN 0.578 nan 8.310 nan 0.000 0.474 56 F N 0.572 120.548 119.950 0.043 0.000 2.613 56 F HA 0.842 5.369 4.527 0.000 0.000 0.310 56 F C -0.083 175.795 175.800 0.130 0.000 1.085 56 F CA -0.823 57.201 58.000 0.039 0.000 0.945 56 F CB 1.061 39.852 39.000 -0.348 0.000 1.298 56 F HN 0.565 nan 8.300 nan 0.000 0.455 57 S N 0.854 116.663 115.700 0.181 0.000 2.719 57 S HA 0.424 4.895 4.470 0.000 0.000 0.285 57 S C 0.785 175.327 174.600 -0.097 0.000 1.137 57 S CA -0.694 57.485 58.200 -0.035 0.000 1.012 57 S CB 1.270 64.417 63.200 -0.089 0.000 1.134 57 S HN 0.810 nan 8.310 nan 0.000 0.544 58 K N 1.033 121.330 120.400 -0.172 0.000 2.097 58 K HA -0.220 4.100 4.320 0.000 0.000 0.214 58 K C 1.132 177.538 176.600 -0.323 0.000 1.052 58 K CA 2.185 58.323 56.287 -0.249 0.000 0.932 58 K CB -0.720 31.676 32.500 -0.174 0.000 0.716 58 K HN 0.840 nan 8.250 nan 0.000 0.455 59 D N -1.485 118.815 120.400 -0.167 0.000 2.323 59 D HA -0.110 4.530 4.640 0.000 0.000 0.239 59 D C -0.239 176.091 176.300 0.051 0.000 1.129 59 D CA -0.030 53.921 54.000 -0.081 0.000 0.865 59 D CB -0.590 40.208 40.800 -0.003 0.000 0.913 59 D HN 0.495 nan 8.370 nan 0.000 0.517 60 W N -0.035 121.272 121.300 0.011 0.000 1.828 60 W HA -0.289 4.371 4.660 0.000 0.000 0.253 60 W C 0.345 176.674 176.519 -0.317 0.000 1.019 60 W CA 0.509 57.779 57.345 -0.125 0.000 0.447 60 W CB -2.516 26.756 29.460 -0.312 0.000 2.033 60 W HN 0.208 nan 8.180 nan 0.000 1.268 61 S N 0.727 116.429 115.700 0.003 0.000 2.564 61 S HA 0.574 5.044 4.470 0.000 0.000 0.278 61 S C -0.018 174.474 174.600 -0.180 0.000 1.333 61 S CA -0.604 57.559 58.200 -0.062 0.000 1.048 61 S CB 0.798 64.006 63.200 0.014 0.000 0.900 61 S HN 0.085 nan 8.310 nan 0.000 0.505 62 F N 1.173 120.990 119.950 -0.222 0.000 2.362 62 F HA 0.595 5.122 4.527 0.000 0.000 0.311 62 F C 0.164 175.667 175.800 -0.496 0.000 1.161 62 F CA -0.644 57.111 58.000 -0.408 0.000 1.085 62 F CB 0.649 39.211 39.000 -0.730 0.000 1.311 62 F HN 0.795 nan 8.300 nan 0.000 0.524 63 Y N -0.565 119.662 120.300 -0.122 0.000 2.357 63 Y HA 0.675 5.225 4.550 0.000 0.000 0.319 63 Y C -2.381 173.617 175.900 0.163 0.000 1.225 63 Y CA -1.587 56.503 58.100 -0.016 0.000 1.095 63 Y CB 0.222 38.660 38.460 -0.038 0.000 1.302 63 Y HN 0.389 nan 8.280 nan 0.000 0.429 64 L N 4.213 125.577 121.223 0.235 0.000 2.283 64 L HA 0.727 5.067 4.340 0.000 0.000 0.259 64 L C -1.407 175.613 176.870 0.251 0.000 1.027 64 L CA -1.112 53.837 54.840 0.181 0.000 0.828 64 L CB 2.086 44.265 42.059 0.199 0.000 1.380 64 L HN 0.756 nan 8.230 nan 0.000 0.425 65 L N 1.129 122.491 121.223 0.232 0.000 2.427 65 L HA 0.514 4.854 4.340 0.000 0.000 0.264 65 L C -1.565 175.444 176.870 0.232 0.000 0.989 65 L CA -0.131 54.922 54.840 0.355 0.000 0.865 65 L CB 0.681 43.004 42.059 0.440 0.000 1.209 65 L HN 0.326 nan 8.230 nan 0.000 0.430 66 Y N 5.277 125.688 120.300 0.185 0.000 2.308 66 Y HA 0.569 5.119 4.550 0.000 0.000 0.329 66 Y C -0.245 175.695 175.900 0.066 0.000 1.111 66 Y CA 0.170 58.297 58.100 0.045 0.000 1.179 66 Y CB 1.010 39.438 38.460 -0.053 0.000 1.201 66 Y HN 0.609 nan 8.280 nan 0.000 0.483 67 Y N -0.842 119.529 120.300 0.118 0.000 2.655 67 Y HA 0.815 5.365 4.550 0.000 0.000 0.336 67 Y C -0.866 175.074 175.900 0.066 0.000 1.154 67 Y CA -1.421 56.705 58.100 0.043 0.000 1.055 67 Y CB 1.944 40.436 38.460 0.054 0.000 1.295 67 Y HN 0.498 nan 8.280 nan 0.000 0.465 68 T N 0.696 115.397 114.554 0.245 0.000 3.289 68 T HA 0.263 4.613 4.350 0.000 0.000 0.370 68 T C -1.846 172.876 174.700 0.036 0.000 1.546 68 T CA -0.733 61.446 62.100 0.132 0.000 1.144 68 T CB 0.928 69.773 68.868 -0.038 0.000 1.379 68 T HN 0.982 nan 8.240 nan 0.000 0.478 69 E N 4.000 124.134 120.200 -0.110 0.000 2.366 69 E HA 0.642 4.992 4.350 0.000 0.000 0.266 69 E C -0.482 176.060 176.600 -0.096 0.000 1.051 69 E CA -0.582 55.510 56.400 -0.514 0.000 0.884 69 E CB 0.753 29.816 29.700 -1.061 0.000 1.006 69 E HN 0.481 nan 8.360 nan 0.000 0.417 70 F N -1.133 118.566 119.950 -0.418 0.000 3.052 70 F HA 0.566 5.093 4.527 0.000 0.000 0.323 70 F C -1.643 174.023 175.800 -0.222 0.000 1.178 70 F CA -1.015 56.814 58.000 -0.286 0.000 0.892 70 F CB 1.034 39.802 39.000 -0.386 0.000 1.416 70 F HN 0.426 nan 8.300 nan 0.000 0.488 71 T N -0.081 114.144 114.554 -0.549 0.000 3.038 71 T HA 0.601 4.951 4.350 0.000 0.000 0.344 71 T C -2.963 171.494 174.700 -0.404 0.000 1.054 71 T CA -1.580 60.190 62.100 -0.551 0.000 1.092 71 T CB 1.145 69.884 68.868 -0.214 0.000 1.031 71 T HN 0.495 nan 8.240 nan 0.000 0.482 72 P HA 0.236 nan 4.420 nan 0.000 0.276 72 P C 0.511 177.901 177.300 0.150 0.000 1.286 72 P CA 0.314 63.449 63.100 0.057 0.000 0.883 72 P CB 0.316 32.131 31.700 0.193 0.000 1.125 73 T N -5.698 108.994 114.554 0.230 0.000 2.661 73 T HA 0.206 4.556 4.350 0.000 0.000 0.305 73 T C 0.393 175.159 174.700 0.111 0.000 1.535 73 T CA -0.627 61.554 62.100 0.136 0.000 1.000 73 T CB 0.747 69.691 68.868 0.126 0.000 1.811 73 T HN 0.370 nan 8.240 nan 0.000 0.471 74 E N 0.416 120.658 120.200 0.069 0.000 2.447 74 E HA 0.175 4.525 4.350 0.000 0.000 0.195 74 E C 0.636 177.259 176.600 0.038 0.000 1.028 74 E CA 0.009 56.434 56.400 0.042 0.000 0.876 74 E CB 0.064 29.780 29.700 0.027 0.000 0.885 74 E HN 0.535 nan 8.360 nan 0.000 0.500 75 K N -0.413 120.018 120.400 0.052 0.000 2.082 75 K HA 0.378 4.698 4.320 0.000 0.000 0.242 75 K C -1.080 175.548 176.600 0.047 0.000 1.070 75 K CA -0.623 55.685 56.287 0.034 0.000 0.892 75 K CB 0.533 33.045 32.500 0.021 0.000 1.417 75 K HN -0.261 nan 8.250 nan 0.000 0.541 76 D N 0.991 121.384 120.400 -0.011 0.000 6.041 76 D HA -0.099 4.541 4.640 0.000 0.000 0.239 76 D C -1.373 174.825 176.300 -0.172 0.000 1.667 76 D CA 0.918 54.851 54.000 -0.112 0.000 1.478 76 D CB -0.419 40.346 40.800 -0.058 0.000 0.683 76 D HN 0.527 nan 8.370 nan 0.000 0.375 77 E N 0.947 121.010 120.200 -0.228 0.000 2.191 77 E HA 0.500 4.850 4.350 0.000 0.000 0.278 77 E C -0.493 175.958 176.600 -0.248 0.000 0.972 77 E CA -0.661 55.670 56.400 -0.115 0.000 0.804 77 E CB 1.136 30.815 29.700 -0.034 0.000 1.110 77 E HN 0.307 nan 8.360 nan 0.000 0.394 78 Y N 0.631 121.100 120.300 0.281 0.000 2.409 78 Y HA 0.644 5.194 4.550 0.000 0.000 0.343 78 Y C 0.090 176.108 175.900 0.198 0.000 0.973 78 Y CA -0.698 57.527 58.100 0.208 0.000 1.064 78 Y CB 2.172 40.740 38.460 0.180 0.000 1.207 78 Y HN 0.586 nan 8.280 nan 0.000 0.452 79 A N 0.995 123.955 122.820 0.233 0.000 2.609 79 A HA 0.701 5.022 4.320 0.000 0.000 0.291 79 A C -1.776 175.849 177.584 0.068 0.000 1.096 79 A CA -0.774 51.356 52.037 0.156 0.000 0.684 79 A CB 1.161 20.227 19.000 0.110 0.000 1.282 79 A HN 0.831 nan 8.150 nan 0.000 0.412 80 c N 0.660 119.285 118.600 0.042 0.000 2.379 80 c HA 0.838 5.408 4.570 0.000 0.000 0.323 80 c C 0.097 174.169 174.090 -0.030 0.000 1.262 80 c CA -0.476 55.843 56.329 -0.016 0.000 1.581 80 c CB 0.490 42.989 42.510 -0.020 0.000 2.221 80 c HN 0.919 nan 8.230 nan 0.000 0.497 81 R N 4.370 124.828 120.500 -0.070 0.000 2.338 81 R HA 0.798 5.138 4.340 0.000 0.000 0.317 81 R C -1.660 174.568 176.300 -0.121 0.000 0.968 81 R CA -0.321 55.734 56.100 -0.074 0.000 0.849 81 R CB 1.298 31.557 30.300 -0.068 0.000 1.128 81 R HN 0.664 nan 8.270 nan 0.000 0.448 82 V N 4.177 124.030 119.914 -0.102 0.000 2.709 82 V HA 0.445 4.566 4.120 0.000 0.000 0.308 82 V C -0.689 175.348 176.094 -0.096 0.000 1.062 82 V CA -0.898 61.322 62.300 -0.134 0.000 0.901 82 V CB 2.001 33.746 31.823 -0.131 0.000 1.003 82 V HN 0.901 nan 8.190 nan 0.000 0.425 83 N N 1.773 120.410 118.700 -0.106 0.000 2.229 83 N HA 0.566 5.306 4.740 0.000 0.000 0.298 83 N C -1.830 173.668 175.510 -0.020 0.000 1.114 83 N CA -0.537 52.478 53.050 -0.058 0.000 0.776 83 N CB 1.798 40.244 38.487 -0.069 0.000 1.501 83 N HN 0.915 nan 8.380 nan 0.000 0.474 84 H N 1.722 120.727 119.070 -0.109 0.000 3.094 84 H HA 0.066 4.622 4.556 0.000 0.000 0.346 84 H C 0.906 176.205 175.328 -0.049 0.000 1.238 84 H CA -0.428 55.558 56.048 -0.104 0.000 1.209 84 H CB 1.597 31.282 29.762 -0.127 0.000 1.911 84 H HN 0.383 nan 8.280 nan 0.000 0.540 85 V N 1.682 121.316 119.914 -0.467 0.000 2.370 85 V HA -0.268 3.853 4.120 0.000 0.000 0.252 85 V C 2.051 178.127 176.094 -0.030 0.000 1.068 85 V CA 2.730 64.890 62.300 -0.232 0.000 1.061 85 V CB -1.795 29.865 31.823 -0.271 0.000 0.656 85 V HN 0.836 nan 8.190 nan 0.000 0.455 86 T N -1.513 113.139 114.554 0.163 0.000 3.098 86 T HA 0.144 4.495 4.350 0.000 0.000 0.266 86 T C 0.607 175.394 174.700 0.145 0.000 1.145 86 T CA 0.575 62.812 62.100 0.228 0.000 1.092 86 T CB -0.806 68.278 68.868 0.359 0.000 0.908 86 T HN 0.513 nan 8.240 nan 0.000 0.526 87 L N 2.412 123.706 121.223 0.118 0.000 2.272 87 L HA 0.390 4.730 4.340 0.000 0.000 0.289 87 L C 1.716 178.605 176.870 0.030 0.000 1.032 87 L CA -0.662 54.217 54.840 0.065 0.000 0.810 87 L CB 1.623 43.715 42.059 0.054 0.000 1.205 87 L HN 0.191 nan 8.230 nan 0.000 0.422 88 S N 2.034 117.749 115.700 0.025 0.000 2.348 88 S HA -0.162 4.308 4.470 0.000 0.000 0.221 88 S C 0.639 175.241 174.600 0.003 0.000 1.033 88 S CA 0.638 58.845 58.200 0.012 0.000 1.010 88 S CB -0.022 63.186 63.200 0.013 0.000 0.891 88 S HN 0.728 nan 8.310 nan 0.000 0.442 89 Q N 1.896 121.699 119.800 0.005 0.000 2.365 89 Q HA 0.473 4.814 4.340 0.000 0.000 0.269 89 Q C -3.015 172.983 176.000 -0.004 0.000 1.061 89 Q CA -2.857 52.945 55.803 -0.002 0.000 0.816 89 Q CB 1.987 30.725 28.738 -0.001 0.000 1.325 89 Q HN 0.152 nan 8.270 nan 0.000 0.446 90 P HA 0.002 nan 4.420 nan 0.000 0.264 90 P C -1.277 176.013 177.300 -0.016 0.000 1.193 90 P CA 0.293 63.380 63.100 -0.022 0.000 0.763 90 P CB 0.614 32.294 31.700 -0.034 0.000 0.810 91 K N 3.278 123.668 120.400 -0.015 0.000 2.123 91 K HA 0.457 4.777 4.320 0.000 0.000 0.259 91 K C -0.640 175.955 176.600 -0.010 0.000 0.960 91 K CA -0.761 55.523 56.287 -0.006 0.000 0.872 91 K CB 0.695 33.198 32.500 0.004 0.000 1.079 91 K HN 0.299 nan 8.250 nan 0.000 0.440 92 I N 4.451 125.023 120.570 0.003 0.000 2.389 92 I HA 0.253 4.423 4.170 0.000 0.000 0.288 92 I C -0.539 175.596 176.117 0.030 0.000 0.999 92 I CA -0.884 60.422 61.300 0.008 0.000 1.129 92 I CB 1.367 39.372 38.000 0.008 0.000 1.288 92 I HN 0.327 nan 8.210 nan 0.000 0.444 93 V N 6.506 126.446 119.914 0.043 0.000 2.435 93 V HA 0.350 4.470 4.120 0.000 0.000 0.290 93 V C 0.316 176.473 176.094 0.104 0.000 1.030 93 V CA -0.852 61.492 62.300 0.074 0.000 0.881 93 V CB 2.137 34.013 31.823 0.088 0.000 0.983 93 V HN 0.651 nan 8.190 nan 0.000 0.445 94 K N 3.867 124.335 120.400 0.114 0.000 2.201 94 K HA 0.222 4.542 4.320 0.000 0.000 0.278 94 K C -0.675 176.061 176.600 0.227 0.000 1.027 94 K CA -0.667 55.710 56.287 0.150 0.000 0.909 94 K CB 0.822 33.379 32.500 0.095 0.000 1.062 94 K HN 0.682 nan 8.250 nan 0.000 0.465 95 W N 5.605 126.963 121.300 0.097 0.000 2.381 95 W HA 0.055 4.716 4.660 0.000 0.000 0.321 95 W C -0.563 176.031 176.519 0.125 0.000 1.407 95 W CA -0.125 57.292 57.345 0.120 0.000 1.274 95 W CB 0.250 29.799 29.460 0.147 0.000 1.310 95 W HN 0.495 nan 8.180 nan 0.000 0.551 96 D N 6.032 126.345 120.400 -0.146 0.000 2.280 96 D HA 0.189 4.829 4.640 0.000 0.000 0.236 96 D C 1.245 177.233 176.300 -0.520 0.000 1.082 96 D CA -0.301 53.522 54.000 -0.295 0.000 0.834 96 D CB 1.079 41.846 40.800 -0.056 0.000 1.100 96 D HN 0.329 nan 8.370 nan 0.000 0.486 97 R N 2.531 122.647 120.500 -0.641 0.000 2.205 97 R HA -0.136 4.204 4.340 0.000 0.000 0.221 97 R C 0.804 177.038 176.300 -0.110 0.000 1.101 97 R CA 1.387 57.206 56.100 -0.469 0.000 0.869 97 R CB -1.139 28.960 30.300 -0.335 0.000 0.815 97 R HN 0.632 nan 8.270 nan 0.000 0.434 98 D N 1.111 121.469 120.400 -0.070 0.000 2.636 98 D HA 0.029 4.669 4.640 0.000 0.000 0.256 98 D C 0.865 177.178 176.300 0.022 0.000 1.280 98 D CA 0.279 54.279 54.000 0.001 0.000 0.910 98 D CB -0.375 40.421 40.800 -0.006 0.000 1.045 98 D HN 0.199 nan 8.370 nan 0.000 0.472 99 M N 0.000 119.629 119.600 0.048 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.349 55.300 0.081 0.000 0.988 99 M CB 0.000 32.630 32.600 0.049 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411