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 1qz8_1_B DATA FIRST_RESID 4 DATA SEQUENCE LSPVALRQMS CAAGTTQTAC TDDNALAYYN NSKGGRFVLA LLSDHQDLKW DATA SEQUENCE ARFPKSDGTG TIYTELEPPC RFVTDTPKGP KVKYLYFIKG LNNLNRGMVL DATA SEQUENCE GSLAATVRLQ 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.874 176.870 0.007 0.000 1.165 4 L CA 0.000 54.843 54.840 0.005 0.000 0.813 4 L CB 0.000 42.064 42.059 0.008 0.000 0.961 5 S N 2.782 118.487 115.700 0.008 0.000 2.672 5 S HA 0.854 5.324 4.470 0.000 0.000 0.276 5 S C -2.421 172.186 174.600 0.012 0.000 1.207 5 S CA -1.137 57.068 58.200 0.008 0.000 1.002 5 S CB 1.074 64.278 63.200 0.006 0.000 0.998 5 S HN 0.404 nan 8.310 nan 0.000 0.542 6 P HA 0.363 nan 4.420 nan 0.000 0.271 6 P C -1.178 176.130 177.300 0.014 0.000 1.216 6 P CA -0.475 62.633 63.100 0.013 0.000 0.771 6 P CB 0.504 32.208 31.700 0.008 0.000 0.864 7 V N 2.170 122.097 119.914 0.020 0.000 2.459 7 V HA 0.498 4.618 4.120 0.000 0.000 0.295 7 V C 0.682 176.780 176.094 0.005 0.000 1.029 7 V CA -1.247 61.064 62.300 0.020 0.000 0.874 7 V CB 1.170 33.016 31.823 0.039 0.000 0.985 7 V HN 0.842 nan 8.190 nan 0.000 0.438 8 A N 4.570 127.385 122.820 -0.009 0.000 2.603 8 A HA 0.251 4.571 4.320 0.000 0.000 0.235 8 A C -0.489 177.058 177.584 -0.062 0.000 1.035 8 A CA 0.514 52.530 52.037 -0.035 0.000 0.755 8 A CB -0.228 18.746 19.000 -0.044 0.000 0.954 8 A HN 0.890 nan 8.150 nan 0.000 0.511 9 L N 3.518 124.693 121.223 -0.081 0.000 2.319 9 L HA 0.520 4.860 4.340 0.000 0.000 0.281 9 L C 0.302 177.029 176.870 -0.238 0.000 1.005 9 L CA -0.137 54.630 54.840 -0.122 0.000 0.828 9 L CB 1.145 43.197 42.059 -0.011 0.000 1.227 9 L HN 0.880 nan 8.230 nan 0.000 0.415 10 R N 3.051 123.248 120.500 -0.506 0.000 2.700 10 R HA 0.657 4.997 4.340 0.000 0.000 0.253 10 R C -1.049 174.858 176.300 -0.656 0.000 1.091 10 R CA -0.985 54.744 56.100 -0.618 0.000 1.104 10 R CB 1.305 31.150 30.300 -0.759 0.000 1.202 10 R HN 0.520 nan 8.270 nan 0.000 0.532 11 Q N 1.038 120.596 119.800 -0.404 0.000 2.347 11 Q HA 0.468 4.808 4.340 0.000 0.000 0.271 11 Q C -0.987 175.046 176.000 0.055 0.000 1.064 11 Q CA -0.427 55.214 55.803 -0.271 0.000 0.800 11 Q CB 2.596 31.106 28.738 -0.380 0.000 1.304 11 Q HN 0.486 nan 8.270 nan 0.000 0.438 12 M N -1.312 118.408 119.600 0.200 0.000 2.575 12 M HA 0.715 5.195 4.480 0.000 0.000 0.284 12 M C -1.086 175.291 176.300 0.128 0.000 1.253 12 M CA -0.938 54.473 55.300 0.186 0.000 0.861 12 M CB 2.144 34.881 32.600 0.228 0.000 1.733 12 M HN 0.343 nan 8.290 nan 0.000 0.462 13 S N 1.374 117.126 115.700 0.087 0.000 2.580 13 S HA 0.691 5.161 4.470 0.000 0.000 0.274 13 S C -0.182 174.453 174.600 0.059 0.000 1.329 13 S CA -0.568 57.672 58.200 0.066 0.000 1.036 13 S CB 0.569 63.793 63.200 0.040 0.000 0.919 13 S HN 0.948 nan 8.310 nan 0.000 0.515 14 C N -0.133 119.183 119.300 0.026 0.000 3.311 14 C HA 0.917 5.377 4.460 0.000 0.000 0.325 14 C C -0.174 174.748 174.990 -0.112 0.000 1.352 14 C CA -1.247 57.727 59.018 -0.074 0.000 1.308 14 C CB 0.428 28.090 27.740 -0.131 0.000 1.619 14 C HN 0.974 nan 8.230 nan 0.000 0.469 15 A N 0.913 123.612 122.820 -0.201 0.000 2.302 15 A HA 0.968 5.288 4.320 0.000 0.000 0.285 15 A C 0.173 177.647 177.584 -0.183 0.000 1.105 15 A CA 0.360 52.306 52.037 -0.153 0.000 0.816 15 A CB 0.563 19.475 19.000 -0.146 0.000 1.067 15 A HN 2.697 nan 8.150 nan 0.000 0.489 16 A N 0.032 122.792 122.820 -0.100 0.000 2.602 16 A HA 0.958 5.279 4.320 0.000 0.000 0.290 16 A C -0.195 177.366 177.584 -0.039 0.000 1.114 16 A CA -0.053 51.940 52.037 -0.075 0.000 0.683 16 A CB 1.203 20.138 19.000 -0.109 0.000 1.281 16 A HN 2.485 nan 8.150 nan 0.000 0.416 17 G N -1.663 107.139 108.800 0.003 0.000 2.506 17 G HA2 0.527 4.487 3.960 0.000 0.000 0.292 17 G HA3 0.527 4.487 3.960 0.000 0.000 0.292 17 G C 0.337 175.281 174.900 0.073 0.000 1.425 17 G CA 0.697 45.805 45.100 0.013 0.000 0.788 17 G HN 1.391 nan 8.290 nan 0.000 0.490 18 T N -1.842 112.744 114.554 0.053 0.000 2.915 18 T HA 0.207 4.557 4.350 0.000 0.000 0.269 18 T C 1.315 176.135 174.700 0.200 0.000 1.071 18 T CA 1.945 64.100 62.100 0.092 0.000 1.132 18 T CB -0.410 68.484 68.868 0.043 0.000 0.878 18 T HN 1.430 nan 8.240 nan 0.000 0.479 19 T N -2.108 112.537 114.554 0.152 0.000 2.841 19 T HA 0.424 4.774 4.350 0.000 0.000 0.296 19 T C 0.559 175.181 174.700 -0.130 0.000 1.166 19 T CA -0.925 61.218 62.100 0.072 0.000 1.007 19 T CB 2.047 70.900 68.868 -0.026 0.000 1.253 19 T HN -0.050 nan 8.240 nan 0.000 0.511 20 Q N 0.100 119.578 119.800 -0.538 0.000 2.061 20 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 20 Q C 2.164 177.989 176.000 -0.292 0.000 0.984 20 Q CA 2.433 57.835 55.803 -0.669 0.000 0.846 20 Q CB -0.548 27.459 28.738 -1.218 0.000 0.902 20 Q HN 0.849 nan 8.270 nan 0.000 0.421 21 T N 0.524 114.930 114.554 -0.246 0.000 2.867 21 T HA -0.067 4.283 4.350 0.000 0.000 0.268 21 T C 1.675 176.338 174.700 -0.060 0.000 1.057 21 T CA 1.075 63.095 62.100 -0.134 0.000 1.136 21 T CB -0.146 68.649 68.868 -0.123 0.000 0.874 21 T HN 0.330 nan 8.240 nan 0.000 0.466 22 A N 0.346 123.135 122.820 -0.051 0.000 2.235 22 A HA 0.148 4.468 4.320 0.000 0.000 0.208 22 A C 1.122 178.697 177.584 -0.016 0.000 1.172 22 A CA -0.134 51.885 52.037 -0.030 0.000 0.786 22 A CB -0.896 18.089 19.000 -0.024 0.000 0.804 22 A HN 0.542 nan 8.150 nan 0.000 0.479 23 C N 1.625 120.933 119.300 0.013 0.000 2.492 23 C HA 0.377 4.838 4.460 0.000 0.000 0.362 23 C C 1.517 176.495 174.990 -0.020 0.000 1.207 23 C CA -0.162 58.861 59.018 0.008 0.000 1.626 23 C CB -1.387 26.388 27.740 0.059 0.000 2.239 23 C HN 0.619 nan 8.230 nan 0.000 0.547 24 T N 1.539 116.069 114.554 -0.040 0.000 4.042 24 T HA 0.109 4.459 4.350 0.000 0.000 0.252 24 T C 0.570 175.246 174.700 -0.040 0.000 0.951 24 T CA -0.052 62.026 62.100 -0.038 0.000 1.528 24 T CB 0.026 68.868 68.868 -0.044 0.000 2.404 24 T HN 0.606 nan 8.240 nan 0.000 0.398 25 D N 0.739 121.119 120.400 -0.032 0.000 2.425 25 D HA 0.175 4.815 4.640 0.000 0.000 0.274 25 D C -0.735 175.551 176.300 -0.025 0.000 1.242 25 D CA -0.420 53.564 54.000 -0.027 0.000 1.060 25 D CB 0.125 40.918 40.800 -0.013 0.000 1.112 25 D HN 0.167 nan 8.370 nan 0.000 0.561 26 D N 0.583 120.978 120.400 -0.009 0.000 2.339 26 D HA 0.158 4.798 4.640 0.000 0.000 0.241 26 D C 0.556 176.879 176.300 0.039 0.000 1.183 26 D CA -0.034 53.966 54.000 -0.000 0.000 0.859 26 D CB 0.477 41.280 40.800 0.004 0.000 1.067 26 D HN 0.233 nan 8.370 nan 0.000 0.484 27 N N 0.645 119.374 118.700 0.048 0.000 2.409 27 N HA 0.091 4.831 4.740 0.000 0.000 0.174 27 N C 0.233 175.836 175.510 0.155 0.000 1.037 27 N CA 0.234 53.368 53.050 0.139 0.000 0.898 27 N CB 0.816 39.358 38.487 0.092 0.000 1.010 27 N HN 0.380 nan 8.380 nan 0.000 0.445 28 A N 0.238 123.112 122.820 0.090 0.000 2.564 28 A HA 0.607 4.927 4.320 0.000 0.000 0.288 28 A C -1.686 175.962 177.584 0.106 0.000 1.164 28 A CA -0.500 51.600 52.037 0.105 0.000 0.712 28 A CB 1.501 20.552 19.000 0.085 0.000 1.303 28 A HN 0.030 nan 8.150 nan 0.000 0.418 29 L N 1.358 122.672 121.223 0.151 0.000 2.319 29 L HA 0.661 5.001 4.340 0.000 0.000 0.281 29 L C 0.113 177.128 176.870 0.240 0.000 1.005 29 L CA -0.382 54.551 54.840 0.154 0.000 0.828 29 L CB 1.031 43.176 42.059 0.142 0.000 1.227 29 L HN 0.989 nan 8.230 nan 0.000 0.415 30 A N 4.573 127.542 122.820 0.249 0.000 2.310 30 A HA 0.569 4.889 4.320 0.000 0.000 0.299 30 A C -1.417 176.346 177.584 0.298 0.000 1.147 30 A CA -0.287 51.956 52.037 0.344 0.000 0.818 30 A CB 0.444 19.694 19.000 0.417 0.000 1.096 30 A HN 0.595 nan 8.150 nan 0.000 0.495 31 Y N 1.474 121.858 120.300 0.140 0.000 2.326 31 Y HA 0.495 5.045 4.550 0.000 0.000 0.337 31 Y C 0.002 175.946 175.900 0.074 0.000 1.023 31 Y CA 0.019 58.156 58.100 0.061 0.000 1.143 31 Y CB 0.885 39.349 38.460 0.007 0.000 1.183 31 Y HN 0.685 nan 8.280 nan 0.000 0.485 32 Y N -0.355 119.949 120.300 0.006 0.000 2.615 32 Y HA 0.645 5.195 4.550 0.000 0.000 0.341 32 Y C -1.380 174.504 175.900 -0.027 0.000 1.089 32 Y CA -1.645 56.411 58.100 -0.073 0.000 1.049 32 Y CB 1.314 39.705 38.460 -0.114 0.000 1.296 32 Y HN 0.518 nan 8.280 nan 0.000 0.470 33 N N 1.118 119.911 118.700 0.156 0.000 2.443 33 N HA 0.371 5.111 4.740 0.000 0.000 0.293 33 N C -1.376 174.302 175.510 0.281 0.000 1.159 33 N CA -1.116 52.024 53.050 0.149 0.000 0.904 33 N CB 0.886 39.507 38.487 0.222 0.000 1.214 33 N HN 0.553 nan 8.380 nan 0.000 0.513 34 N N 0.299 119.112 118.700 0.189 0.000 2.508 34 N HA 0.421 5.161 4.740 0.000 0.000 0.285 34 N C -1.105 174.479 175.510 0.122 0.000 1.144 34 N CA -0.150 53.001 53.050 0.169 0.000 0.978 34 N CB 1.512 40.080 38.487 0.134 0.000 1.180 34 N HN 0.636 nan 8.380 nan 0.000 0.484 35 S N -0.667 115.090 115.700 0.096 0.000 2.581 35 S HA 0.231 4.701 4.470 0.000 0.000 0.306 35 S C -0.582 174.038 174.600 0.033 0.000 1.080 35 S CA -1.026 57.209 58.200 0.058 0.000 0.925 35 S CB 0.989 64.223 63.200 0.057 0.000 1.128 35 S HN 0.557 nan 8.310 nan 0.000 0.451 36 K N 1.611 122.022 120.400 0.018 0.000 3.104 36 K HA -0.196 4.124 4.320 0.000 0.000 0.285 36 K C 1.333 177.941 176.600 0.014 0.000 1.136 36 K CA 1.810 58.102 56.287 0.008 0.000 0.842 36 K CB -2.155 30.342 32.500 -0.006 0.000 1.217 36 K HN 2.238 nan 8.250 nan 0.000 0.467 37 G N -1.029 107.785 108.800 0.024 0.000 2.498 37 G HA2 -0.294 3.666 3.960 0.000 0.000 0.229 37 G HA3 -0.294 3.666 3.960 0.000 0.000 0.229 37 G C 0.590 175.504 174.900 0.023 0.000 1.156 37 G CA 0.168 45.281 45.100 0.022 0.000 0.680 37 G HN 1.113 nan 8.290 nan 0.000 0.512 38 G N 1.473 110.286 108.800 0.022 0.000 2.255 38 G HA2 0.417 4.377 3.960 0.000 0.000 0.267 38 G HA3 0.417 4.377 3.960 0.000 0.000 0.267 38 G C 0.442 175.375 174.900 0.055 0.000 1.177 38 G CA 0.118 45.233 45.100 0.025 0.000 1.027 38 G HN 0.724 nan 8.290 nan 0.000 0.437 39 R N 1.712 122.221 120.500 0.014 0.000 2.446 39 R HA 0.004 4.344 4.340 0.000 0.000 0.314 39 R C -0.513 175.841 176.300 0.090 0.000 1.003 39 R CA -0.247 55.865 56.100 0.021 0.000 1.018 39 R CB 0.451 30.607 30.300 -0.242 0.000 0.945 39 R HN 0.442 nan 8.270 nan 0.000 0.419 40 F N 5.052 125.011 119.950 0.015 0.000 2.375 40 F HA 0.177 4.704 4.527 0.000 0.000 0.362 40 F C -0.311 175.508 175.800 0.032 0.000 1.129 40 F CA -1.133 56.870 58.000 0.005 0.000 1.154 40 F CB 0.540 39.559 39.000 0.031 0.000 1.205 40 F HN 0.107 nan 8.300 nan 0.000 0.513 41 V N 8.101 127.856 119.914 -0.266 0.000 2.530 41 V HA 0.077 4.197 4.120 0.000 0.000 0.282 41 V C 1.096 176.879 176.094 -0.518 0.000 1.048 41 V CA -0.169 61.931 62.300 -0.335 0.000 0.997 41 V CB 1.355 32.939 31.823 -0.398 0.000 0.987 41 V HN 0.817 nan 8.190 nan 0.000 0.477 42 L N 3.168 124.190 121.223 -0.334 0.000 2.445 42 L HA 0.545 4.885 4.340 0.000 0.000 0.207 42 L C 0.776 177.656 176.870 0.017 0.000 1.053 42 L CA 0.911 55.580 54.840 -0.285 0.000 0.841 42 L CB 0.176 42.120 42.059 -0.191 0.000 1.074 42 L HN 0.763 nan 8.230 nan 0.000 0.479 43 A N -0.075 122.799 122.820 0.090 0.000 2.610 43 A HA 0.699 5.019 4.320 0.000 0.000 0.291 43 A C -1.537 176.160 177.584 0.188 0.000 1.086 43 A CA -0.439 51.667 52.037 0.114 0.000 0.677 43 A CB 1.525 20.507 19.000 -0.030 0.000 1.278 43 A HN 0.009 nan 8.150 nan 0.000 0.414 44 L N 0.370 121.708 121.223 0.192 0.000 2.341 44 L HA 0.652 4.992 4.340 0.000 0.000 0.267 44 L C -1.315 175.732 176.870 0.294 0.000 1.009 44 L CA -0.964 54.034 54.840 0.262 0.000 0.819 44 L CB 1.851 44.024 42.059 0.191 0.000 1.323 44 L HN 0.618 nan 8.230 nan 0.000 0.425 45 L N 1.111 122.530 121.223 0.325 0.000 2.346 45 L HA 0.648 4.988 4.340 0.000 0.000 0.276 45 L C -0.320 176.719 176.870 0.282 0.000 1.006 45 L CA 0.244 55.280 54.840 0.327 0.000 0.817 45 L CB 1.842 44.115 42.059 0.357 0.000 1.272 45 L HN 0.558 nan 8.230 nan 0.000 0.421 46 S N 0.940 116.818 115.700 0.296 0.000 2.550 46 S HA 0.364 4.834 4.470 0.000 0.000 0.270 46 S C -0.099 174.591 174.600 0.149 0.000 1.145 46 S CA -0.600 57.730 58.200 0.217 0.000 0.852 46 S CB 1.106 64.486 63.200 0.299 0.000 1.119 46 S HN 0.672 nan 8.310 nan 0.000 0.465 47 D N 1.117 121.478 120.400 -0.066 0.000 2.178 47 D HA -0.017 4.623 4.640 0.000 0.000 0.202 47 D C 0.328 176.651 176.300 0.038 0.000 0.974 47 D CA 1.302 55.233 54.000 -0.114 0.000 0.841 47 D CB -0.208 40.399 40.800 -0.322 0.000 0.953 47 D HN 0.545 nan 8.370 nan 0.000 0.478 48 H N 0.882 120.073 119.070 0.202 0.000 2.652 48 H HA 0.131 4.687 4.556 0.000 0.000 0.349 48 H C 1.017 176.313 175.328 -0.052 0.000 1.099 48 H CA 0.168 56.264 56.048 0.079 0.000 1.417 48 H CB 1.122 30.905 29.762 0.036 0.000 1.457 48 H HN 0.011 nan 8.280 nan 0.000 0.568 49 Q N 0.682 120.377 119.800 -0.175 0.000 2.402 49 Q HA 0.009 4.349 4.340 0.000 0.000 0.206 49 Q C 0.156 176.042 176.000 -0.189 0.000 0.919 49 Q CA 0.551 55.974 55.803 -0.633 0.000 0.923 49 Q CB 0.306 28.758 28.738 -0.475 0.000 1.048 49 Q HN 0.608 nan 8.270 nan 0.000 0.515 50 D N 0.076 120.474 120.400 -0.004 0.000 2.804 50 D HA 0.166 4.806 4.640 0.000 0.000 0.308 50 D C -0.556 175.761 176.300 0.029 0.000 1.371 50 D CA -0.217 53.790 54.000 0.012 0.000 0.823 50 D CB -0.119 40.673 40.800 -0.014 0.000 1.126 50 D HN 0.129 nan 8.370 nan 0.000 0.467 51 L N -0.007 121.240 121.223 0.039 0.000 2.343 51 L HA 0.452 4.792 4.340 0.000 0.000 0.275 51 L C 1.297 178.103 176.870 -0.106 0.000 1.056 51 L CA -0.635 54.111 54.840 -0.155 0.000 0.804 51 L CB 1.951 43.666 42.059 -0.574 0.000 1.203 51 L HN -0.185 nan 8.230 nan 0.000 0.440 52 K N 1.119 121.467 120.400 -0.086 0.000 2.548 52 K HA 0.197 4.517 4.320 0.000 0.000 0.209 52 K C -0.955 175.449 176.600 -0.327 0.000 1.420 52 K CA 0.334 56.529 56.287 -0.154 0.000 0.985 52 K CB 1.045 33.523 32.500 -0.035 0.000 1.249 52 K HN 0.464 nan 8.250 nan 0.000 0.557 53 W N 0.398 121.672 121.300 -0.044 0.000 3.127 53 W HA 0.582 5.242 4.660 0.000 0.000 0.330 53 W C -0.956 175.533 176.519 -0.050 0.000 1.187 53 W CA -0.803 56.546 57.345 0.006 0.000 1.198 53 W CB 1.639 31.136 29.460 0.063 0.000 1.408 53 W HN -0.125 nan 8.180 nan 0.000 0.529 54 A N 2.389 125.361 122.820 0.254 0.000 2.374 54 A HA 0.961 5.281 4.320 0.000 0.000 0.317 54 A C -1.109 176.328 177.584 -0.245 0.000 1.094 54 A CA -0.971 51.026 52.037 -0.067 0.000 0.765 54 A CB 1.677 20.638 19.000 -0.066 0.000 1.268 54 A HN 0.712 nan 8.150 nan 0.000 0.438 55 R N 0.641 120.741 120.500 -0.667 0.000 2.621 55 R HA 0.746 5.086 4.340 0.000 0.000 0.292 55 R C -2.315 173.389 176.300 -0.994 0.000 0.969 55 R CA -0.418 55.182 56.100 -0.833 0.000 0.887 55 R CB 1.128 30.938 30.300 -0.818 0.000 1.180 55 R HN 0.490 nan 8.270 nan 0.000 0.450 56 F N 3.782 123.560 119.950 -0.286 0.000 2.745 56 F HA 0.385 4.912 4.527 0.000 0.000 0.343 56 F C -2.240 173.457 175.800 -0.173 0.000 1.196 56 F CA -2.208 55.685 58.000 -0.179 0.000 1.021 56 F CB 2.444 41.368 39.000 -0.128 0.000 1.297 56 F HN 0.424 nan 8.300 nan 0.000 0.486 57 P HA 0.106 nan 4.420 nan 0.000 0.276 57 P C -0.571 176.738 177.300 0.015 0.000 1.253 57 P CA -0.397 62.693 63.100 -0.016 0.000 0.766 57 P CB 0.614 32.294 31.700 -0.032 0.000 0.845 58 K N 1.585 121.993 120.400 0.014 0.000 2.484 58 K HA 0.013 4.333 4.320 0.000 0.000 0.280 58 K C 1.326 177.925 176.600 -0.001 0.000 1.013 58 K CA 0.382 56.673 56.287 0.006 0.000 1.029 58 K CB 0.244 32.750 32.500 0.011 0.000 0.902 58 K HN 0.478 nan 8.250 nan 0.000 0.481 59 S N 1.134 116.829 115.700 -0.008 0.000 2.555 59 S HA -0.093 4.377 4.470 0.000 0.000 0.230 59 S C 0.879 175.479 174.600 -0.001 0.000 0.978 59 S CA 0.990 59.186 58.200 -0.006 0.000 0.934 59 S CB -0.199 62.995 63.200 -0.010 0.000 0.766 59 S HN 0.696 nan 8.310 nan 0.000 0.533 60 D N 0.862 121.263 120.400 0.001 0.000 2.363 60 D HA 0.183 4.823 4.640 0.000 0.000 0.226 60 D C 1.477 177.780 176.300 0.004 0.000 1.020 60 D CA 0.567 54.569 54.000 0.003 0.000 0.892 60 D CB -1.143 39.660 40.800 0.005 0.000 0.900 60 D HN 0.520 nan 8.370 nan 0.000 0.531 61 G N -0.367 108.435 108.800 0.003 0.000 2.187 61 G HA2 -0.378 3.583 3.960 0.000 0.000 0.261 61 G HA3 -0.378 3.583 3.960 0.000 0.000 0.261 61 G C 1.113 176.017 174.900 0.006 0.000 1.000 61 G CA 0.881 45.983 45.100 0.003 0.000 0.718 61 G HN 0.389 nan 8.290 nan 0.000 0.519 62 T N -0.720 113.839 114.554 0.009 0.000 2.867 62 T HA 0.404 4.754 4.350 0.000 0.000 0.268 62 T C 1.588 176.298 174.700 0.016 0.000 1.057 62 T CA 2.400 64.507 62.100 0.012 0.000 1.136 62 T CB -0.113 68.763 68.868 0.013 0.000 0.874 62 T HN 1.824 nan 8.240 nan 0.000 0.466 63 G N -0.569 108.241 108.800 0.017 0.000 2.392 63 G HA2 0.434 4.394 3.960 0.000 0.000 0.260 63 G HA3 0.434 4.394 3.960 0.000 0.000 0.260 63 G C -1.064 173.847 174.900 0.019 0.000 1.226 63 G CA 0.113 45.228 45.100 0.024 0.000 0.913 63 G HN 0.313 nan 8.290 nan 0.000 0.483 64 T N -1.175 113.397 114.554 0.030 0.000 2.923 64 T HA 0.673 5.023 4.350 0.000 0.000 0.311 64 T C -1.301 173.413 174.700 0.023 0.000 1.183 64 T CA -0.574 61.519 62.100 -0.012 0.000 1.020 64 T CB 1.434 70.247 68.868 -0.092 0.000 1.165 64 T HN 0.707 nan 8.240 nan 0.000 0.482 65 I N 3.615 124.184 120.570 -0.002 0.000 2.377 65 I HA 0.425 4.595 4.170 0.000 0.000 0.293 65 I C -1.101 175.030 176.117 0.024 0.000 0.987 65 I CA -1.051 60.315 61.300 0.111 0.000 1.185 65 I CB 1.467 39.567 38.000 0.167 0.000 1.341 65 I HN 0.646 nan 8.210 nan 0.000 0.455 66 Y N 3.430 123.841 120.300 0.185 0.000 2.334 66 Y HA 0.367 4.917 4.550 0.000 0.000 0.336 66 Y C 0.601 176.812 175.900 0.517 0.000 0.960 66 Y CA -0.829 57.422 58.100 0.251 0.000 1.164 66 Y CB 1.892 40.325 38.460 -0.045 0.000 1.155 66 Y HN 0.469 nan 8.280 nan 0.000 0.478 67 T N 0.301 115.251 114.554 0.661 0.000 2.797 67 T HA 0.390 4.740 4.350 0.000 0.000 0.279 67 T C -0.464 174.402 174.700 0.277 0.000 0.991 67 T CA -1.016 61.376 62.100 0.487 0.000 0.979 67 T CB 1.450 70.541 68.868 0.371 0.000 0.943 67 T HN 0.657 nan 8.240 nan 0.000 0.444 68 E N 2.054 122.146 120.200 -0.179 0.000 2.373 68 E HA 0.318 4.668 4.350 0.000 0.000 0.267 68 E C -0.720 175.699 176.600 -0.301 0.000 1.032 68 E CA -0.697 55.231 56.400 -0.786 0.000 0.889 68 E CB 0.455 29.642 29.700 -0.853 0.000 0.984 68 E HN 0.411 nan 8.360 nan 0.000 0.425 69 L N 3.237 124.276 121.223 -0.306 0.000 2.352 69 L HA 0.345 4.685 4.340 0.000 0.000 0.269 69 L C 0.283 177.149 176.870 -0.006 0.000 1.034 69 L CA -0.145 54.657 54.840 -0.064 0.000 0.806 69 L CB 1.384 43.405 42.059 -0.064 0.000 1.244 69 L HN 0.641 nan 8.230 nan 0.000 0.447 70 E N 1.747 122.023 120.200 0.126 0.000 2.312 70 E HA 0.357 4.707 4.350 0.000 0.000 0.259 70 E C -2.256 174.443 176.600 0.164 0.000 1.122 70 E CA -1.693 54.782 56.400 0.126 0.000 0.922 70 E CB 0.795 30.601 29.700 0.176 0.000 1.109 70 E HN 0.366 nan 8.360 nan 0.000 0.442 71 P HA 0.102 nan 4.420 nan 0.000 0.271 71 P C -2.504 174.788 177.300 -0.013 0.000 1.216 71 P CA -0.979 62.161 63.100 0.067 0.000 0.771 71 P CB 0.043 31.768 31.700 0.041 0.000 0.864 72 P HA 0.135 nan 4.420 nan 0.000 0.274 72 P C -0.812 176.389 177.300 -0.166 0.000 1.237 72 P CA -0.207 62.609 63.100 -0.474 0.000 0.793 72 P CB 0.642 31.755 31.700 -0.977 0.000 0.977 73 C N 1.991 121.204 119.300 -0.146 0.000 2.307 73 C HA 0.429 4.889 4.460 0.000 0.000 0.340 73 C C 1.009 176.038 174.990 0.064 0.000 1.275 73 C CA -0.482 58.530 59.018 -0.011 0.000 1.811 73 C CB -0.564 27.160 27.740 -0.025 0.000 2.372 73 C HN 0.578 nan 8.230 nan 0.000 0.531 74 R N 2.176 122.709 120.500 0.055 0.000 2.438 74 R HA 0.594 4.934 4.340 0.000 0.000 0.287 74 R C -0.602 175.710 176.300 0.019 0.000 1.077 74 R CA 0.112 56.149 56.100 -0.105 0.000 1.034 74 R CB 0.410 30.658 30.300 -0.087 0.000 0.993 74 R HN 0.773 nan 8.270 nan 0.000 0.459 75 F N 0.239 120.017 119.950 -0.287 0.000 2.741 75 F HA 0.570 5.097 4.527 0.000 0.000 0.313 75 F C -1.839 173.840 175.800 -0.202 0.000 1.153 75 F CA -1.270 56.613 58.000 -0.195 0.000 0.931 75 F CB 1.062 39.970 39.000 -0.154 0.000 1.335 75 F HN 0.069 nan 8.300 nan 0.000 0.460 76 V N 1.396 121.291 119.914 -0.031 0.000 2.448 76 V HA 0.668 4.788 4.120 0.000 0.000 0.295 76 V C -0.330 175.786 176.094 0.036 0.000 1.025 76 V CA -0.311 61.919 62.300 -0.117 0.000 0.859 76 V CB 1.571 33.357 31.823 -0.061 0.000 0.988 76 V HN 1.023 nan 8.190 nan 0.000 0.431 77 T N 0.002 114.525 114.554 -0.052 0.000 2.855 77 T HA 0.635 4.985 4.350 0.000 0.000 0.281 77 T C -0.794 173.898 174.700 -0.013 0.000 1.007 77 T CA -0.818 61.300 62.100 0.030 0.000 1.009 77 T CB 1.663 70.551 68.868 0.033 0.000 0.983 77 T HN 0.757 nan 8.240 nan 0.000 0.455 78 D N 1.248 121.651 120.400 0.005 0.000 2.280 78 D HA 0.423 5.063 4.640 0.000 0.000 0.236 78 D C 0.522 176.820 176.300 -0.005 0.000 1.082 78 D CA -0.539 53.457 54.000 -0.008 0.000 0.834 78 D CB 1.220 42.016 40.800 -0.006 0.000 1.100 78 D HN 0.706 nan 8.370 nan 0.000 0.486 79 T N -0.726 113.820 114.554 -0.014 0.000 2.880 79 T HA 0.504 4.854 4.350 0.000 0.000 0.279 79 T C -1.634 173.061 174.700 -0.008 0.000 0.990 79 T CA -1.535 60.559 62.100 -0.010 0.000 0.938 79 T CB 1.322 70.179 68.868 -0.018 0.000 1.206 79 T HN 0.136 nan 8.240 nan 0.000 0.573 80 P HA 0.109 nan 4.420 nan 0.000 0.222 80 P C 0.527 177.823 177.300 -0.007 0.000 1.153 80 P CA 0.797 63.894 63.100 -0.005 0.000 0.798 80 P CB 0.040 31.738 31.700 -0.003 0.000 0.796 81 K N 0.885 121.279 120.400 -0.010 0.000 2.911 81 K HA 0.399 4.719 4.320 0.000 0.000 0.239 81 K C 0.962 177.553 176.600 -0.015 0.000 1.090 81 K CA 0.284 56.564 56.287 -0.011 0.000 1.225 81 K CB -0.572 31.921 32.500 -0.011 0.000 1.087 81 K HN 0.172 nan 8.250 nan 0.000 0.464 82 G N 2.259 111.050 108.800 -0.015 0.000 2.828 82 G HA2 -0.217 3.743 3.960 0.000 0.000 0.463 82 G HA3 -0.217 3.743 3.960 0.000 0.000 0.463 82 G C -2.900 171.984 174.900 -0.026 0.000 1.394 82 G CA -1.189 43.900 45.100 -0.018 0.000 0.862 82 G HN 0.098 nan 8.290 nan 0.000 0.540 83 P HA 0.353 nan 4.420 nan 0.000 0.267 83 P C -0.189 177.072 177.300 -0.065 0.000 1.200 83 P CA 0.317 63.391 63.100 -0.043 0.000 0.772 83 P CB 0.758 32.434 31.700 -0.040 0.000 0.855 84 K N 1.440 121.783 120.400 -0.094 0.000 2.469 84 K HA 0.500 4.820 4.320 0.000 0.000 0.254 84 K C -1.512 174.948 176.600 -0.233 0.000 0.939 84 K CA -0.927 55.279 56.287 -0.136 0.000 0.812 84 K CB 1.876 34.304 32.500 -0.120 0.000 1.301 84 K HN 0.071 nan 8.250 nan 0.000 0.433 85 V N 4.639 124.387 119.914 -0.277 0.000 2.407 85 V HA 0.371 4.491 4.120 0.000 0.000 0.278 85 V C -0.308 175.417 176.094 -0.614 0.000 1.037 85 V CA -0.436 61.590 62.300 -0.456 0.000 0.900 85 V CB 1.295 32.899 31.823 -0.365 0.000 0.983 85 V HN 0.662 nan 8.190 nan 0.000 0.459 86 K N 3.897 123.714 120.400 -0.973 0.000 2.352 86 K HA 0.627 4.947 4.320 0.000 0.000 0.240 86 K C -1.635 174.259 176.600 -1.176 0.000 1.017 86 K CA -0.767 54.961 56.287 -0.931 0.000 0.851 86 K CB 2.535 34.527 32.500 -0.847 0.000 1.261 86 K HN 0.484 nan 8.250 nan 0.000 0.451 87 Y N 0.333 120.480 120.300 -0.255 0.000 2.391 87 Y HA 0.387 4.937 4.550 0.000 0.000 0.341 87 Y C -0.163 175.711 175.900 -0.042 0.000 0.965 87 Y CA -0.808 57.191 58.100 -0.168 0.000 1.067 87 Y CB 1.771 40.090 38.460 -0.236 0.000 1.199 87 Y HN 0.195 nan 8.280 nan 0.000 0.450 88 L N 5.009 126.256 121.223 0.039 0.000 2.287 88 L HA 0.464 4.804 4.340 0.000 0.000 0.287 88 L C -1.694 174.940 176.870 -0.393 0.000 1.022 88 L CA -0.749 54.026 54.840 -0.109 0.000 0.814 88 L CB 0.617 42.499 42.059 -0.295 0.000 1.217 88 L HN 0.715 nan 8.230 nan 0.000 0.420 89 Y N 4.607 124.788 120.300 -0.197 0.000 2.402 89 Y HA 0.339 4.889 4.550 0.000 0.000 0.332 89 Y C 0.058 175.839 175.900 -0.198 0.000 0.960 89 Y CA -0.507 57.504 58.100 -0.149 0.000 1.228 89 Y CB 0.954 39.408 38.460 -0.011 0.000 1.120 89 Y HN 0.374 nan 8.280 nan 0.000 0.491 90 F N 3.058 123.079 119.950 0.120 0.000 2.444 90 F HA 0.155 4.682 4.527 0.000 0.000 0.331 90 F C 0.581 176.429 175.800 0.080 0.000 1.167 90 F CA -0.537 57.501 58.000 0.063 0.000 1.262 90 F CB 0.432 39.442 39.000 0.016 0.000 1.196 90 F HN 0.236 nan 8.300 nan 0.000 0.583 91 I N 2.434 123.167 120.570 0.271 0.000 2.529 91 I HA 0.002 4.172 4.170 0.000 0.000 0.284 91 I C 0.526 176.724 176.117 0.134 0.000 1.082 91 I CA -0.541 60.856 61.300 0.160 0.000 1.406 91 I CB 0.589 38.660 38.000 0.117 0.000 1.405 91 I HN 0.456 nan 8.210 nan 0.000 0.548 92 K N 4.094 124.539 120.400 0.075 0.000 2.473 92 K HA -0.025 4.295 4.320 0.000 0.000 0.277 92 K C 1.020 177.657 176.600 0.062 0.000 1.052 92 K CA 1.102 57.415 56.287 0.044 0.000 1.114 92 K CB -0.019 32.471 32.500 -0.016 0.000 0.869 92 K HN 0.979 nan 8.250 nan 0.000 0.481 93 G N 3.044 111.872 108.800 0.047 0.000 2.184 93 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 93 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 93 G C 0.291 175.219 174.900 0.047 0.000 0.975 93 G CA -0.160 44.964 45.100 0.040 0.000 0.642 93 G HN 0.585 nan 8.290 nan 0.000 0.536 94 L N 1.581 122.837 121.223 0.054 0.000 2.667 94 L HA 0.032 4.372 4.340 0.000 0.000 0.278 94 L C 1.241 178.090 176.870 -0.035 0.000 1.217 94 L CA 0.516 55.380 54.840 0.040 0.000 0.935 94 L CB -0.093 41.959 42.059 -0.011 0.000 1.193 94 L HN 0.676 nan 8.230 nan 0.000 0.493 95 N N 3.856 122.559 118.700 0.004 0.000 2.340 95 N HA -0.083 4.657 4.740 0.000 0.000 0.236 95 N C 0.569 176.026 175.510 -0.089 0.000 1.296 95 N CA -0.221 52.809 53.050 -0.032 0.000 0.896 95 N CB 0.292 38.779 38.487 0.000 0.000 1.127 95 N HN 0.392 nan 8.380 nan 0.000 0.442 96 N N -0.316 118.327 118.700 -0.095 0.000 2.381 96 N HA -0.099 4.641 4.740 0.000 0.000 0.182 96 N C 1.297 176.749 175.510 -0.096 0.000 1.025 96 N CA 0.394 53.369 53.050 -0.126 0.000 0.888 96 N CB -0.423 38.007 38.487 -0.094 0.000 0.965 96 N HN 0.602 nan 8.380 nan 0.000 0.438 97 L N 1.243 122.436 121.223 -0.051 0.000 2.027 97 L HA -0.015 4.325 4.340 0.000 0.000 0.206 97 L C 1.507 178.366 176.870 -0.017 0.000 1.074 97 L CA 1.679 56.504 54.840 -0.024 0.000 0.745 97 L CB -0.585 41.473 42.059 -0.001 0.000 0.898 97 L HN 0.054 nan 8.230 nan 0.000 0.433 98 N N -0.447 118.251 118.700 -0.004 0.000 2.354 98 N HA -0.086 4.654 4.740 0.000 0.000 0.179 98 N C 1.933 177.418 175.510 -0.042 0.000 1.021 98 N CA 0.701 53.763 53.050 0.020 0.000 0.887 98 N CB -0.177 38.365 38.487 0.092 0.000 0.974 98 N HN 0.372 nan 8.380 nan 0.000 0.437 99 R N 0.312 120.716 120.500 -0.161 0.000 2.096 99 R HA -0.062 4.278 4.340 0.000 0.000 0.235 99 R C 2.158 178.394 176.300 -0.107 0.000 1.127 99 R CA 1.357 57.267 56.100 -0.316 0.000 0.968 99 R CB -0.444 29.512 30.300 -0.573 0.000 0.861 99 R HN 0.210 nan 8.270 nan 0.000 0.440 100 G N 0.614 109.366 108.800 -0.080 0.000 2.421 100 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 100 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 100 G C 1.439 176.329 174.900 -0.016 0.000 1.171 100 G CA 0.590 45.666 45.100 -0.040 0.000 0.775 100 G HN 0.166 nan 8.290 nan 0.000 0.543 101 M N 0.074 119.671 119.600 -0.006 0.000 2.108 101 M HA -0.088 4.392 4.480 0.000 0.000 0.261 101 M C 2.686 178.990 176.300 0.007 0.000 1.066 101 M CA 1.056 56.361 55.300 0.009 0.000 1.107 101 M CB -0.440 32.176 32.600 0.025 0.000 1.356 101 M HN 0.125 nan 8.290 nan 0.000 0.406 102 V N 0.710 120.634 119.914 0.017 0.000 2.307 102 V HA -0.237 3.883 4.120 0.000 0.000 0.245 102 V C 2.294 178.329 176.094 -0.099 0.000 1.045 102 V CA 1.535 63.816 62.300 -0.032 0.000 1.024 102 V CB -0.608 31.258 31.823 0.072 0.000 0.651 102 V HN 0.458 nan 8.190 nan 0.000 0.449 103 L N 0.383 121.590 121.223 -0.027 0.000 2.191 103 L HA -0.099 4.241 4.340 0.000 0.000 0.212 103 L C 2.399 179.216 176.870 -0.089 0.000 1.103 103 L CA 1.562 56.354 54.840 -0.080 0.000 0.769 103 L CB -0.761 41.283 42.059 -0.026 0.000 0.908 103 L HN 0.495 nan 8.230 nan 0.000 0.438 104 G N -2.183 106.588 108.800 -0.050 0.000 2.492 104 G HA2 -0.159 3.801 3.960 0.000 0.000 0.214 104 G HA3 -0.159 3.801 3.960 0.000 0.000 0.214 104 G C 1.703 176.592 174.900 -0.018 0.000 1.147 104 G CA 0.620 45.700 45.100 -0.032 0.000 0.809 104 G HN 0.260 nan 8.290 nan 0.000 0.533 105 S N -0.274 115.422 115.700 -0.007 0.000 2.428 105 S HA 0.132 4.602 4.470 0.000 0.000 0.230 105 S C 2.168 176.800 174.600 0.054 0.000 1.014 105 S CA 0.206 58.435 58.200 0.049 0.000 0.957 105 S CB -0.190 63.084 63.200 0.124 0.000 0.784 105 S HN 0.260 nan 8.310 nan 0.000 0.499 106 L N 0.986 122.164 121.223 -0.075 0.000 2.056 106 L HA -0.033 4.307 4.340 0.000 0.000 0.207 106 L C 2.688 179.525 176.870 -0.055 0.000 1.078 106 L CA 1.558 56.327 54.840 -0.118 0.000 0.749 106 L CB -0.988 40.874 42.059 -0.328 0.000 0.901 106 L HN 0.431 nan 8.230 nan 0.000 0.433 107 A N -0.320 122.459 122.820 -0.067 0.000 1.933 107 A HA -0.166 4.154 4.320 0.000 0.000 0.218 107 A C 2.364 179.946 177.584 -0.003 0.000 1.175 107 A CA 1.681 53.695 52.037 -0.039 0.000 0.628 107 A CB -0.552 18.423 19.000 -0.042 0.000 0.814 107 A HN 0.507 nan 8.150 nan 0.000 0.444 108 A N -0.786 122.040 122.820 0.010 0.000 2.016 108 A HA 0.045 4.365 4.320 0.000 0.000 0.217 108 A C 2.201 179.806 177.584 0.036 0.000 1.162 108 A CA 2.080 54.129 52.037 0.021 0.000 0.662 108 A CB -0.703 18.310 19.000 0.021 0.000 0.812 108 A HN 0.743 nan 8.150 nan 0.000 0.450 109 T N -4.803 109.789 114.554 0.063 0.000 3.023 109 T HA 0.446 4.796 4.350 0.000 0.000 0.253 109 T C 0.099 174.851 174.700 0.086 0.000 1.038 109 T CA 0.069 62.215 62.100 0.076 0.000 0.962 109 T CB 0.236 69.174 68.868 0.117 0.000 1.018 109 T HN -0.007 nan 8.240 nan 0.000 0.521 110 V N 1.711 121.676 119.914 0.085 0.000 2.638 110 V HA 0.439 4.559 4.120 0.000 0.000 0.306 110 V C -0.378 175.761 176.094 0.074 0.000 1.052 110 V CA -1.247 61.114 62.300 0.102 0.000 0.885 110 V CB 2.156 34.073 31.823 0.157 0.000 0.999 110 V HN 0.257 nan 8.190 nan 0.000 0.424 111 R N 3.976 124.516 120.500 0.067 0.000 2.488 111 R HA 0.157 4.497 4.340 0.000 0.000 0.306 111 R C -0.842 175.497 176.300 0.065 0.000 1.271 111 R CA -0.388 55.742 56.100 0.049 0.000 1.022 111 R CB -0.043 30.277 30.300 0.034 0.000 1.054 111 R HN 0.287 nan 8.270 nan 0.000 0.500 112 L N 3.634 124.891 121.223 0.056 0.000 2.282 112 L HA 0.134 4.474 4.340 0.000 0.000 0.287 112 L C 0.580 177.476 176.870 0.044 0.000 1.075 112 L CA 0.246 55.127 54.840 0.069 0.000 0.839 112 L CB 0.891 42.964 42.059 0.022 0.000 1.219 112 L HN 0.509 nan 8.230 nan 0.000 0.434 113 Q N 0.000 119.829 119.800 0.048 0.000 2.315 113 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 113 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 113 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 113 Q HN 0.000 nan 8.270 nan 0.000 0.481