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 2i7r_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLNQLDIIVS NVPQVCADLE HILDKKADYA NDGFAQFTIG SHCLXLSQNH DATA SEQUENCE LVPLENFQSG IIIHIEVEDV DQNYKRLNEL GIKVLHGPTV TDWGTESLLV DATA SEQUENCE QGPAGLVLDF YRXK 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.480 175.510 -0.050 0.000 1.280 2 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 2 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 3 L N 3.148 124.345 121.223 -0.043 0.000 2.530 3 L HA 0.446 4.786 4.340 0.000 0.000 0.273 3 L C 0.229 176.956 176.870 -0.238 0.000 1.141 3 L CA 0.847 55.649 54.840 -0.063 0.000 0.905 3 L CB -0.022 42.053 42.059 0.025 0.000 1.202 3 L HN 0.653 nan 8.230 nan 0.000 0.473 4 N N 2.474 120.968 118.700 -0.343 0.000 2.419 4 N HA 0.135 4.875 4.740 0.000 0.000 0.216 4 N C -0.650 174.513 175.510 -0.578 0.000 1.118 4 N CA 0.140 52.926 53.050 -0.438 0.000 0.850 4 N CB 0.477 38.858 38.487 -0.176 0.000 1.292 4 N HN 0.756 nan 8.380 nan 0.000 0.467 5 Q N 0.513 120.134 119.800 -0.299 0.000 2.309 5 Q HA 0.462 4.802 4.340 0.000 0.000 0.273 5 Q C -2.138 173.943 176.000 0.136 0.000 1.040 5 Q CA -0.725 55.071 55.803 -0.012 0.000 0.834 5 Q CB 1.819 30.567 28.738 0.017 0.000 1.345 5 Q HN 0.070 nan 8.270 nan 0.000 0.414 6 L N 3.098 124.444 121.223 0.205 0.000 2.381 6 L HA 0.602 4.942 4.340 0.000 0.000 0.274 6 L C -1.783 175.109 176.870 0.036 0.000 0.988 6 L CA -0.149 54.759 54.840 0.112 0.000 0.824 6 L CB 1.902 44.010 42.059 0.082 0.000 1.263 6 L HN 0.575 nan 8.230 nan 0.000 0.410 7 D N 5.675 126.084 120.400 0.016 0.000 2.163 7 D HA 0.508 5.148 4.640 0.000 0.000 0.248 7 D C -0.485 175.781 176.300 -0.056 0.000 1.035 7 D CA 0.025 54.020 54.000 -0.008 0.000 0.872 7 D CB 2.079 42.901 40.800 0.036 0.000 1.183 7 D HN 0.289 nan 8.370 nan 0.000 0.445 8 I N 2.365 122.879 120.570 -0.092 0.000 2.362 8 I HA 0.268 4.438 4.170 0.000 0.000 0.289 8 I C -0.193 175.904 176.117 -0.033 0.000 0.994 8 I CA -0.800 60.418 61.300 -0.136 0.000 1.158 8 I CB 1.101 38.941 38.000 -0.267 0.000 1.315 8 I HN 0.150 nan 8.210 nan 0.000 0.451 9 I N 7.535 128.121 120.570 0.027 0.000 2.325 9 I HA 0.402 4.572 4.170 0.000 0.000 0.291 9 I C 0.333 176.520 176.117 0.116 0.000 1.019 9 I CA -0.525 60.817 61.300 0.071 0.000 1.302 9 I CB 1.006 39.012 38.000 0.011 0.000 1.401 9 I HN 0.357 nan 8.210 nan 0.000 0.485 10 V N 2.886 122.870 119.914 0.117 0.000 3.049 10 V HA 0.579 4.699 4.120 0.000 0.000 0.309 10 V C 0.627 176.789 176.094 0.114 0.000 1.148 10 V CA -0.426 61.944 62.300 0.116 0.000 0.990 10 V CB 1.743 33.616 31.823 0.083 0.000 1.039 10 V HN 0.714 nan 8.190 nan 0.000 0.430 11 S N 0.845 116.605 115.700 0.100 0.000 2.470 11 S HA 0.088 4.558 4.470 0.000 0.000 0.225 11 S C 0.827 175.463 174.600 0.061 0.000 1.006 11 S CA 1.058 59.307 58.200 0.081 0.000 0.934 11 S CB -0.383 62.858 63.200 0.068 0.000 0.778 11 S HN 0.974 nan 8.310 nan 0.000 0.517 12 N N 1.178 119.913 118.700 0.058 0.000 2.844 12 N HA 0.329 5.069 4.740 0.000 0.000 0.268 12 N C 0.590 176.126 175.510 0.044 0.000 1.574 12 N CA -0.257 52.821 53.050 0.046 0.000 0.838 12 N CB 0.821 39.333 38.487 0.041 0.000 1.177 12 N HN 0.059 nan 8.380 nan 0.000 0.495 13 V N 2.493 122.432 119.914 0.043 0.000 2.282 13 V HA -0.154 3.966 4.120 0.000 0.000 0.249 13 V C -0.732 175.378 176.094 0.026 0.000 1.057 13 V CA 1.868 64.188 62.300 0.034 0.000 1.032 13 V CB -1.078 30.765 31.823 0.033 0.000 0.645 13 V HN 0.451 nan 8.190 nan 0.000 0.447 14 P HA -0.187 nan 4.420 nan 0.000 0.215 14 P C 1.722 179.041 177.300 0.031 0.000 1.153 14 P CA 1.401 64.509 63.100 0.012 0.000 0.853 14 P CB 0.019 31.724 31.700 0.007 0.000 0.788 15 Q N -0.277 119.546 119.800 0.038 0.000 2.049 15 Q HA -0.084 4.256 4.340 0.000 0.000 0.198 15 Q C 1.966 178.002 176.000 0.059 0.000 0.971 15 Q CA 1.464 57.297 55.803 0.050 0.000 0.833 15 Q CB -1.282 27.483 28.738 0.044 0.000 0.896 15 Q HN -0.023 nan 8.270 nan 0.000 0.434 16 V N -0.078 119.868 119.914 0.053 0.000 2.407 16 V HA -0.302 3.818 4.120 0.000 0.000 0.248 16 V C 2.509 178.645 176.094 0.070 0.000 1.055 16 V CA 1.670 63.999 62.300 0.049 0.000 1.049 16 V CB -0.841 31.004 31.823 0.037 0.000 0.662 16 V HN 0.642 nan 8.190 nan 0.000 0.455 17 C N 0.472 119.830 119.300 0.097 0.000 2.436 17 C HA -0.105 4.355 4.460 0.000 0.000 0.277 17 C C 3.130 178.226 174.990 0.177 0.000 1.241 17 C CA 0.962 60.092 59.018 0.187 0.000 1.721 17 C CB -1.231 26.563 27.740 0.089 0.000 2.043 17 C HN 0.580 nan 8.230 nan 0.000 0.472 18 A N 0.467 123.342 122.820 0.092 0.000 1.908 18 A HA -0.210 4.110 4.320 0.000 0.000 0.218 18 A C 1.845 179.497 177.584 0.113 0.000 1.181 18 A CA 2.460 54.535 52.037 0.064 0.000 0.627 18 A CB -0.841 18.210 19.000 0.084 0.000 0.818 18 A HN 0.682 nan 8.150 nan 0.000 0.445 19 D N -0.519 119.968 120.400 0.146 0.000 2.097 19 D HA -0.108 4.532 4.640 0.000 0.000 0.195 19 D C 1.784 178.150 176.300 0.109 0.000 0.989 19 D CA 0.910 55.012 54.000 0.170 0.000 0.827 19 D CB -0.427 40.431 40.800 0.097 0.000 0.966 19 D HN 0.263 nan 8.370 nan 0.000 0.456 20 L N 1.408 122.649 121.223 0.030 0.000 2.083 20 L HA -0.143 4.197 4.340 0.000 0.000 0.209 20 L C 2.022 178.848 176.870 -0.073 0.000 1.083 20 L CA 1.572 56.344 54.840 -0.113 0.000 0.752 20 L CB -0.651 41.198 42.059 -0.350 0.000 0.899 20 L HN 0.068 nan 8.230 nan 0.000 0.433 21 E N -1.572 118.678 120.200 0.084 0.000 2.085 21 E HA -0.263 4.087 4.350 0.000 0.000 0.194 21 E C 2.019 178.595 176.600 -0.040 0.000 0.994 21 E CA 1.646 58.095 56.400 0.083 0.000 0.801 21 E CB -0.297 29.407 29.700 0.007 0.000 0.743 21 E HN 0.657 nan 8.360 nan 0.000 0.453 22 H N 0.364 119.472 119.070 0.063 0.000 2.357 22 H HA -0.044 4.512 4.556 0.000 0.000 0.301 22 H C 2.147 177.489 175.328 0.023 0.000 1.082 22 H CA 1.253 57.321 56.048 0.034 0.000 1.342 22 H CB -0.018 29.757 29.762 0.022 0.000 1.389 22 H HN 0.074 nan 8.280 nan 0.000 0.511 23 I N 0.230 120.888 120.570 0.146 0.000 2.226 23 I HA -0.238 3.932 4.170 0.000 0.000 0.245 23 I C 1.651 177.843 176.117 0.126 0.000 1.100 23 I CA 1.219 62.590 61.300 0.118 0.000 1.374 23 I CB -0.063 38.015 38.000 0.129 0.000 1.057 23 I HN 0.223 nan 8.210 nan 0.000 0.413 24 L N -0.349 120.936 121.223 0.104 0.000 2.446 24 L HA -0.018 4.322 4.340 0.000 0.000 0.219 24 L C 0.583 177.507 176.870 0.090 0.000 1.116 24 L CA 0.234 55.153 54.840 0.132 0.000 0.844 24 L CB -0.235 41.847 42.059 0.039 0.000 0.970 24 L HN 0.268 nan 8.230 nan 0.000 0.457 25 D N 1.425 121.863 120.400 0.063 0.000 2.772 25 D HA -0.205 4.435 4.640 0.000 0.000 0.233 25 D C 0.053 176.388 176.300 0.059 0.000 1.143 25 D CA 1.001 55.028 54.000 0.045 0.000 0.700 25 D CB -0.493 40.317 40.800 0.017 0.000 1.076 25 D HN 0.593 nan 8.370 nan 0.000 0.430 26 K N -1.107 119.348 120.400 0.091 0.000 2.546 26 K HA 0.512 4.832 4.320 0.000 0.000 0.264 26 K C -0.513 176.174 176.600 0.144 0.000 0.937 26 K CA -1.257 55.094 56.287 0.105 0.000 0.833 26 K CB 1.522 34.098 32.500 0.126 0.000 1.378 26 K HN -0.209 nan 8.250 nan 0.000 0.432 27 K N 0.985 121.423 120.400 0.063 0.000 2.168 27 K HA 0.276 4.596 4.320 0.000 0.000 0.258 27 K C 0.171 176.701 176.600 -0.116 0.000 1.010 27 K CA -0.255 56.028 56.287 -0.006 0.000 0.929 27 K CB 1.126 33.597 32.500 -0.047 0.000 0.998 27 K HN 0.828 nan 8.250 nan 0.000 0.479 28 A N 2.026 124.586 122.820 -0.434 0.000 2.540 28 A HA -0.036 4.284 4.320 0.000 0.000 0.239 28 A C 0.651 178.022 177.584 -0.355 0.000 1.061 28 A CA -0.069 51.444 52.037 -0.873 0.000 0.758 28 A CB 0.017 18.480 19.000 -0.895 0.000 0.991 28 A HN 0.661 nan 8.150 nan 0.000 0.502 29 D N -0.548 119.702 120.400 -0.251 0.000 2.149 29 D HA -0.045 4.595 4.640 0.000 0.000 0.198 29 D C 0.048 176.382 176.300 0.057 0.000 0.990 29 D CA 2.368 56.340 54.000 -0.047 0.000 0.839 29 D CB -0.076 40.736 40.800 0.019 0.000 0.948 29 D HN 0.621 nan 8.370 nan 0.000 0.460 30 Y N -1.038 119.184 120.300 -0.130 0.000 2.521 30 Y HA 0.471 5.021 4.550 0.000 0.000 0.328 30 Y C -1.953 173.921 175.900 -0.043 0.000 1.151 30 Y CA -1.136 56.937 58.100 -0.044 0.000 1.054 30 Y CB 1.044 39.531 38.460 0.044 0.000 1.338 30 Y HN -0.098 nan 8.280 nan 0.000 0.453 31 A N 4.368 126.617 122.820 -0.951 0.000 2.549 31 A HA 0.797 5.117 4.320 0.000 0.000 0.297 31 A C -1.820 175.362 177.584 -0.669 0.000 1.061 31 A CA -0.753 50.900 52.037 -0.641 0.000 0.690 31 A CB 1.802 20.591 19.000 -0.352 0.000 1.287 31 A HN 0.697 nan 8.150 nan 0.000 0.402 32 N N -0.361 118.153 118.700 -0.310 0.000 2.629 32 N HA 0.374 5.114 4.740 0.000 0.000 0.279 32 N C -0.220 175.269 175.510 -0.035 0.000 1.344 32 N CA -0.587 52.389 53.050 -0.122 0.000 0.789 32 N CB 1.592 40.103 38.487 0.040 0.000 1.508 32 N HN 0.552 nan 8.380 nan 0.000 0.516 33 D N -0.226 120.174 120.400 -0.001 0.000 2.228 33 D HA -0.038 4.602 4.640 0.000 0.000 0.203 33 D C 1.060 177.385 176.300 0.042 0.000 0.988 33 D CA 1.292 55.301 54.000 0.015 0.000 0.864 33 D CB 0.029 40.841 40.800 0.019 0.000 0.928 33 D HN 0.672 nan 8.370 nan 0.000 0.469 34 G N -2.060 106.787 108.800 0.079 0.000 3.528 34 G HA2 0.278 4.238 3.960 0.000 0.000 0.266 34 G HA3 0.278 4.238 3.960 0.000 0.000 0.266 34 G C -0.327 174.707 174.900 0.222 0.000 1.004 34 G CA -0.336 44.837 45.100 0.121 0.000 0.853 34 G HN 0.166 nan 8.290 nan 0.000 0.501 35 F N 0.607 120.556 119.950 -0.002 0.000 2.650 35 F HA 0.694 5.221 4.527 0.000 0.000 0.310 35 F C -1.374 174.395 175.800 -0.052 0.000 1.112 35 F CA -0.923 57.087 58.000 0.016 0.000 0.986 35 F CB 1.762 40.803 39.000 0.069 0.000 1.285 35 F HN 0.171 nan 8.300 nan 0.000 0.440 36 A N 4.656 127.149 122.820 -0.545 0.000 2.549 36 A HA 0.670 4.990 4.320 0.000 0.000 0.297 36 A C -1.898 175.315 177.584 -0.618 0.000 1.061 36 A CA -0.648 51.121 52.037 -0.447 0.000 0.690 36 A CB 2.023 20.871 19.000 -0.254 0.000 1.287 36 A HN 0.800 nan 8.150 nan 0.000 0.402 37 Q N 1.567 121.131 119.800 -0.393 0.000 2.321 37 Q HA 0.692 5.032 4.340 0.000 0.000 0.270 37 Q C -2.082 173.759 176.000 -0.265 0.000 1.032 37 Q CA -0.381 55.299 55.803 -0.205 0.000 0.784 37 Q CB 1.181 29.973 28.738 0.089 0.000 1.264 37 Q HN 0.591 nan 8.270 nan 0.000 0.448 38 F N 1.060 120.984 119.950 -0.044 0.000 2.508 38 F HA 0.441 4.968 4.527 0.000 0.000 0.325 38 F C 0.109 175.922 175.800 0.021 0.000 1.090 38 F CA -0.638 57.355 58.000 -0.010 0.000 0.945 38 F CB 2.499 41.481 39.000 -0.030 0.000 1.156 38 F HN 0.338 nan 8.300 nan 0.000 0.463 39 T N 4.498 119.172 114.554 0.201 0.000 2.771 39 T HA 0.591 4.941 4.350 0.000 0.000 0.281 39 T C -0.228 174.566 174.700 0.156 0.000 0.982 39 T CA -0.361 61.831 62.100 0.153 0.000 0.978 39 T CB 0.504 69.434 68.868 0.102 0.000 0.930 39 T HN 0.329 nan 8.240 nan 0.000 0.447 40 I N 3.318 123.970 120.570 0.135 0.000 2.595 40 I HA 0.452 4.622 4.170 0.000 0.000 0.275 40 I C 1.152 177.327 176.117 0.095 0.000 1.092 40 I CA -0.516 60.845 61.300 0.101 0.000 1.145 40 I CB 0.461 38.492 38.000 0.051 0.000 1.276 40 I HN 0.916 nan 8.210 nan 0.000 0.497 41 G N 4.646 113.496 108.800 0.084 0.000 2.601 41 G HA2 -0.374 3.586 3.960 0.000 0.000 0.306 41 G HA3 -0.374 3.586 3.960 0.000 0.000 0.306 41 G C 0.762 175.709 174.900 0.079 0.000 1.172 41 G CA 0.624 45.767 45.100 0.072 0.000 0.966 41 G HN 0.736 nan 8.290 nan 0.000 0.542 42 S N 0.219 115.974 115.700 0.091 0.000 2.597 42 S HA 0.432 4.902 4.470 0.000 0.000 0.224 42 S C 0.457 175.119 174.600 0.104 0.000 0.955 42 S CA 0.843 59.090 58.200 0.079 0.000 0.933 42 S CB 0.176 63.415 63.200 0.065 0.000 0.788 42 S HN 1.048 nan 8.310 nan 0.000 0.488 43 H N -0.340 118.749 119.070 0.032 0.000 2.806 43 H HA 0.530 5.086 4.556 0.000 0.000 0.367 43 H C -1.348 174.004 175.328 0.040 0.000 1.136 43 H CA -0.688 55.378 56.048 0.030 0.000 1.178 43 H CB 1.777 31.552 29.762 0.022 0.000 1.718 43 H HN 0.229 nan 8.280 nan 0.000 0.540 44 C N 4.247 123.700 119.300 0.256 0.000 2.366 44 C HA 0.560 5.020 4.460 0.000 0.000 0.345 44 C C 0.170 175.315 174.990 0.258 0.000 1.209 44 C CA -0.495 58.652 59.018 0.215 0.000 2.050 44 C CB 0.895 28.711 27.740 0.127 0.000 2.359 44 C HN 0.668 nan 8.230 nan 0.000 0.527 48 S N 0.893 116.597 115.700 0.005 0.000 2.571 48 S HA 0.331 4.801 4.470 0.000 0.000 0.284 48 S C 0.059 174.748 174.600 0.147 0.000 1.128 48 S CA -0.387 57.890 58.200 0.129 0.000 0.970 48 S CB 2.566 65.890 63.200 0.207 0.000 1.039 48 S HN 0.817 nan 8.310 nan 0.000 0.485 49 Q N 2.962 122.859 119.800 0.161 0.000 2.163 49 Q HA 0.049 4.389 4.340 0.000 0.000 0.198 49 Q C 0.426 176.538 176.000 0.187 0.000 0.954 49 Q CA 0.532 56.425 55.803 0.150 0.000 0.851 49 Q CB -0.026 28.772 28.738 0.100 0.000 0.928 49 Q HN 0.768 nan 8.270 nan 0.000 0.459 50 N N 0.353 119.160 118.700 0.178 0.000 2.492 50 N HA -0.073 4.667 4.740 0.000 0.000 0.260 50 N C -1.275 174.428 175.510 0.323 0.000 1.215 50 N CA 0.332 53.479 53.050 0.162 0.000 0.923 50 N CB 0.441 39.004 38.487 0.127 0.000 1.092 50 N HN 0.174 nan 8.380 nan 0.000 0.448 51 H N 3.723 122.828 119.070 0.059 0.000 2.820 51 H HA 0.090 4.646 4.556 0.000 0.000 0.278 51 H C 0.764 176.122 175.328 0.050 0.000 1.142 51 H CA -0.828 55.253 56.048 0.054 0.000 1.346 51 H CB 1.104 30.893 29.762 0.045 0.000 1.438 51 H HN 0.500 nan 8.280 nan 0.000 0.473 52 L N 4.824 126.143 121.223 0.160 0.000 2.046 52 L HA -0.116 4.224 4.340 0.000 0.000 0.208 52 L C 0.662 177.584 176.870 0.085 0.000 1.077 52 L CA 1.281 56.184 54.840 0.104 0.000 0.747 52 L CB 0.232 42.343 42.059 0.088 0.000 0.896 52 L HN 0.467 nan 8.230 nan 0.000 0.432 53 V N -5.782 114.180 119.914 0.080 0.000 3.126 53 V HA 0.615 4.735 4.120 0.000 0.000 0.314 53 V C -2.596 173.542 176.094 0.073 0.000 1.138 53 V CA -2.271 60.067 62.300 0.063 0.000 1.034 53 V CB 0.743 32.589 31.823 0.038 0.000 1.075 53 V HN -0.095 nan 8.190 nan 0.000 0.442 54 P HA 0.490 nan 4.420 nan 0.000 0.265 54 P C -1.033 176.281 177.300 0.023 0.000 1.222 54 P CA 0.379 63.522 63.100 0.071 0.000 0.767 54 P CB 0.191 31.923 31.700 0.053 0.000 0.801 55 L N 0.336 121.551 121.223 -0.014 0.000 3.041 55 L HA 0.595 4.935 4.340 0.000 0.000 0.278 55 L C -0.751 176.022 176.870 -0.162 0.000 1.051 55 L CA -0.820 53.964 54.840 -0.094 0.000 0.957 55 L CB 0.684 42.669 42.059 -0.123 0.000 1.538 55 L HN 0.134 nan 8.230 nan 0.000 0.393 56 E N 0.227 120.355 120.200 -0.122 0.000 2.232 56 E HA 0.476 4.826 4.350 0.000 0.000 0.264 56 E C -0.907 175.636 176.600 -0.096 0.000 0.973 56 E CA -1.133 55.229 56.400 -0.063 0.000 0.849 56 E CB 0.777 30.468 29.700 -0.015 0.000 1.198 56 E HN 0.558 nan 8.360 nan 0.000 0.407 57 N N 0.862 119.571 118.700 0.016 0.000 2.374 57 N HA -0.026 4.714 4.740 0.000 0.000 0.241 57 N C -0.581 174.968 175.510 0.064 0.000 1.262 57 N CA 0.124 53.215 53.050 0.068 0.000 0.880 57 N CB 0.107 38.667 38.487 0.121 0.000 1.105 57 N HN 0.340 nan 8.380 nan 0.000 0.438 58 F N 1.128 121.065 119.950 -0.021 0.000 2.572 58 F HA -0.048 4.479 4.527 0.000 0.000 0.370 58 F C 1.374 177.165 175.800 -0.014 0.000 1.103 58 F CA 0.527 58.513 58.000 -0.024 0.000 1.286 58 F CB 0.539 39.525 39.000 -0.024 0.000 1.105 58 F HN 0.471 nan 8.300 nan 0.000 0.583 59 Q N 2.360 121.645 119.800 -0.859 0.000 2.527 59 Q HA 0.244 4.584 4.340 0.000 0.000 0.194 59 Q C -0.050 175.368 176.000 -0.970 0.000 0.963 59 Q CA 0.139 55.552 55.803 -0.650 0.000 0.861 59 Q CB 0.676 29.195 28.738 -0.364 0.000 1.051 59 Q HN 0.697 nan 8.270 nan 0.000 0.605 60 S N -2.924 112.160 115.700 -1.028 0.000 2.790 60 S HA 0.545 5.015 4.470 0.000 0.000 0.292 60 S C -0.865 173.534 174.600 -0.336 0.000 1.197 60 S CA 0.129 57.988 58.200 -0.569 0.000 0.851 60 S CB 1.532 64.598 63.200 -0.224 0.000 1.217 60 S HN 0.658 nan 8.310 nan 0.000 0.526 61 G N 0.667 109.453 108.800 -0.025 0.000 2.138 61 G HA2 -0.103 3.857 3.960 0.000 0.000 0.193 61 G HA3 -0.103 3.857 3.960 0.000 0.000 0.193 61 G C -0.171 174.800 174.900 0.119 0.000 0.998 61 G CA 0.189 45.305 45.100 0.027 0.000 0.668 61 G HN 1.448 nan 8.290 nan 0.000 0.516 62 I N -2.401 118.291 120.570 0.205 0.000 2.969 62 I HA 0.878 5.048 4.170 0.000 0.000 0.307 62 I C -0.682 175.438 176.117 0.005 0.000 1.149 62 I CA -2.055 59.306 61.300 0.102 0.000 1.008 62 I CB 2.211 40.263 38.000 0.087 0.000 1.232 62 I HN -0.063 nan 8.210 nan 0.000 0.435 63 I N 4.619 125.144 120.570 -0.076 0.000 2.466 63 I HA 0.427 4.597 4.170 0.000 0.000 0.289 63 I C -0.805 175.136 176.117 -0.293 0.000 1.026 63 I CA -0.525 60.638 61.300 -0.229 0.000 1.078 63 I CB 2.316 40.129 38.000 -0.311 0.000 1.249 63 I HN 0.467 nan 8.210 nan 0.000 0.429 64 I N 5.776 126.139 120.570 -0.346 0.000 2.306 64 I HA 0.231 4.401 4.170 0.000 0.000 0.288 64 I C -0.134 175.754 176.117 -0.381 0.000 1.036 64 I CA -0.359 60.759 61.300 -0.303 0.000 1.221 64 I CB 0.282 38.102 38.000 -0.299 0.000 1.385 64 I HN 0.447 nan 8.210 nan 0.000 0.472 65 H N 7.597 126.559 119.070 -0.181 0.000 2.562 65 H HA 0.476 5.032 4.556 -0.000 0.000 0.314 65 H C -0.424 174.910 175.328 0.010 0.000 1.079 65 H CA -0.353 55.628 56.048 -0.113 0.000 1.349 65 H CB 1.775 31.408 29.762 -0.216 0.000 1.432 65 H HN 0.408 nan 8.280 nan 0.000 0.479 66 I N 2.692 123.333 120.570 0.119 0.000 2.411 66 I HA 0.085 4.255 4.170 0.000 0.000 0.284 66 I C 0.399 176.547 176.117 0.051 0.000 1.012 66 I CA -0.431 60.888 61.300 0.030 0.000 1.119 66 I CB 1.875 39.757 38.000 -0.196 0.000 1.261 66 I HN 0.479 nan 8.210 nan 0.000 0.448 67 E N 6.244 126.374 120.200 -0.116 0.000 2.290 67 E HA 0.374 4.724 4.350 0.000 0.000 0.277 67 E C -0.822 175.670 176.600 -0.180 0.000 1.035 67 E CA -0.371 55.734 56.400 -0.491 0.000 0.873 67 E CB 1.024 30.424 29.700 -0.500 0.000 1.029 67 E HN 0.485 nan 8.360 nan 0.000 0.419 68 V N 1.159 120.982 119.914 -0.150 0.000 3.074 68 V HA 0.372 4.492 4.120 0.000 0.000 0.314 68 V C 0.690 176.760 176.094 -0.040 0.000 1.117 68 V CA -0.728 61.561 62.300 -0.018 0.000 1.014 68 V CB 1.934 33.813 31.823 0.094 0.000 1.057 68 V HN 0.697 nan 8.190 nan 0.000 0.438 69 E N 0.350 120.543 120.200 -0.011 0.000 2.112 69 E HA 0.021 4.371 4.350 0.000 0.000 0.190 69 E C -0.236 176.363 176.600 -0.001 0.000 0.979 69 E CA 1.204 57.598 56.400 -0.011 0.000 0.814 69 E CB 0.337 30.035 29.700 -0.003 0.000 0.762 69 E HN 0.841 nan 8.360 nan 0.000 0.460 70 D N 0.011 120.416 120.400 0.008 0.000 2.402 70 D HA 0.113 4.753 4.640 0.000 0.000 0.252 70 D C 0.749 177.063 176.300 0.022 0.000 1.294 70 D CA -0.260 53.748 54.000 0.013 0.000 0.948 70 D CB 1.670 42.475 40.800 0.008 0.000 1.202 70 D HN -0.290 nan 8.370 nan 0.000 0.561 71 V N 3.243 123.180 119.914 0.038 0.000 2.358 71 V HA -0.140 3.980 4.120 0.000 0.000 0.246 71 V C 1.794 177.922 176.094 0.057 0.000 1.047 71 V CA 1.443 63.778 62.300 0.059 0.000 1.035 71 V CB -0.126 31.742 31.823 0.075 0.000 0.658 71 V HN 0.572 nan 8.190 nan 0.000 0.452 72 D N -0.440 119.994 120.400 0.056 0.000 2.144 72 D HA -0.189 4.451 4.640 0.000 0.000 0.200 72 D C 2.180 178.541 176.300 0.102 0.000 0.978 72 D CA 1.177 55.237 54.000 0.100 0.000 0.833 72 D CB 0.029 40.872 40.800 0.071 0.000 0.961 72 D HN 0.350 nan 8.370 nan 0.000 0.470 73 Q N 1.385 121.209 119.800 0.042 0.000 2.084 73 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 73 Q C 1.761 177.746 176.000 -0.025 0.000 0.978 73 Q CA 1.219 57.026 55.803 0.008 0.000 0.844 73 Q CB -0.279 28.456 28.738 -0.005 0.000 0.898 73 Q HN 0.194 nan 8.270 nan 0.000 0.426 74 N N -0.843 117.824 118.700 -0.054 0.000 2.104 74 N HA -0.193 4.547 4.740 0.000 0.000 0.190 74 N C 1.542 176.996 175.510 -0.093 0.000 1.024 74 N CA 1.357 54.305 53.050 -0.169 0.000 0.853 74 N CB -0.408 37.868 38.487 -0.352 0.000 1.008 74 N HN 0.311 nan 8.380 nan 0.000 0.424 75 Y N 2.481 122.703 120.300 -0.129 0.000 2.081 75 Y HA -0.235 4.315 4.550 -0.000 0.000 0.280 75 Y C 2.540 178.399 175.900 -0.069 0.000 1.163 75 Y CA 1.699 59.751 58.100 -0.079 0.000 1.135 75 Y CB -0.500 37.938 38.460 -0.037 0.000 0.970 75 Y HN -0.062 nan 8.280 nan 0.000 0.498 76 K N 0.226 120.552 120.400 -0.124 0.000 2.032 76 K HA -0.276 4.044 4.320 0.000 0.000 0.209 76 K C 2.498 178.994 176.600 -0.174 0.000 1.048 76 K CA 1.789 57.952 56.287 -0.207 0.000 0.927 76 K CB -0.342 32.103 32.500 -0.092 0.000 0.712 76 K HN 0.332 nan 8.250 nan 0.000 0.441 77 R N 0.678 121.105 120.500 -0.122 0.000 2.080 77 R HA -0.138 4.202 4.340 0.000 0.000 0.236 77 R C 2.427 178.659 176.300 -0.114 0.000 1.137 77 R CA 1.673 57.710 56.100 -0.104 0.000 0.943 77 R CB -0.322 29.919 30.300 -0.099 0.000 0.846 77 R HN 0.216 nan 8.270 nan 0.000 0.431 78 L N 0.744 121.888 121.223 -0.132 0.000 2.093 78 L HA -0.156 4.184 4.340 0.000 0.000 0.208 78 L C 2.141 178.941 176.870 -0.117 0.000 1.085 78 L CA 0.984 55.763 54.840 -0.102 0.000 0.755 78 L CB -0.522 41.495 42.059 -0.069 0.000 0.904 78 L HN 0.240 nan 8.230 nan 0.000 0.435 79 N N 0.299 118.872 118.700 -0.212 0.000 2.142 79 N HA -0.170 4.570 4.740 0.000 0.000 0.186 79 N C 1.750 177.169 175.510 -0.151 0.000 1.023 79 N CA 1.201 54.113 53.050 -0.231 0.000 0.852 79 N CB -0.104 38.139 38.487 -0.406 0.000 0.998 79 N HN 0.387 nan 8.380 nan 0.000 0.424 80 E N 0.258 120.374 120.200 -0.140 0.000 2.153 80 E HA -0.092 4.258 4.350 0.000 0.000 0.194 80 E C 1.721 178.273 176.600 -0.079 0.000 0.988 80 E CA 0.537 56.878 56.400 -0.098 0.000 0.811 80 E CB -0.091 29.559 29.700 -0.083 0.000 0.746 80 E HN 0.333 nan 8.360 nan 0.000 0.466 81 L N -0.517 120.659 121.223 -0.078 0.000 2.395 81 L HA 0.019 4.359 4.340 0.000 0.000 0.218 81 L C 1.478 178.306 176.870 -0.070 0.000 1.130 81 L CA 0.613 55.409 54.840 -0.073 0.000 0.826 81 L CB -0.106 41.918 42.059 -0.058 0.000 0.941 81 L HN 0.360 nan 8.230 nan 0.000 0.451 82 G N 0.178 108.941 108.800 -0.062 0.000 2.132 82 G HA2 -0.227 3.733 3.960 0.000 0.000 0.234 82 G HA3 -0.227 3.733 3.960 0.000 0.000 0.234 82 G C 0.235 175.118 174.900 -0.028 0.000 0.989 82 G CA -0.391 44.681 45.100 -0.047 0.000 0.676 82 G HN 0.111 nan 8.290 nan 0.000 0.522 83 I N 0.417 120.975 120.570 -0.020 0.000 2.588 83 I HA 0.217 4.387 4.170 0.000 0.000 0.283 83 I C 0.991 177.126 176.117 0.029 0.000 1.119 83 I CA -0.851 60.456 61.300 0.011 0.000 1.419 83 I CB 1.039 39.055 38.000 0.028 0.000 1.394 83 I HN 0.134 nan 8.210 nan 0.000 0.562 84 K N 5.739 126.163 120.400 0.040 0.000 2.402 84 K HA 0.155 4.475 4.320 0.000 0.000 0.285 84 K C -0.935 175.713 176.600 0.081 0.000 1.054 84 K CA 0.070 56.388 56.287 0.052 0.000 1.001 84 K CB 0.055 32.582 32.500 0.045 0.000 0.946 84 K HN 0.364 nan 8.250 nan 0.000 0.473 85 V N 7.967 127.942 119.914 0.101 0.000 2.385 85 V HA 0.126 4.246 4.120 0.000 0.000 0.269 85 V C 1.242 177.410 176.094 0.122 0.000 1.043 85 V CA -0.334 62.053 62.300 0.145 0.000 0.906 85 V CB 0.986 32.950 31.823 0.235 0.000 0.995 85 V HN 0.783 nan 8.190 nan 0.000 0.467 86 L N 3.817 125.113 121.223 0.123 0.000 2.249 86 L HA 0.229 4.569 4.340 0.000 0.000 0.207 86 L C 0.871 177.855 176.870 0.189 0.000 1.090 86 L CA 0.778 55.689 54.840 0.119 0.000 0.802 86 L CB 0.026 42.137 42.059 0.087 0.000 0.947 86 L HN 0.636 nan 8.230 nan 0.000 0.453 87 H N -0.527 118.563 119.070 0.034 0.000 3.149 87 H HA 0.249 4.805 4.556 -0.000 0.000 0.334 87 H C -0.395 174.916 175.328 -0.028 0.000 1.000 87 H CA -0.370 55.683 56.048 0.008 0.000 1.415 87 H CB 1.640 31.406 29.762 0.007 0.000 1.819 87 H HN 0.111 nan 8.280 nan 0.000 0.486 88 G N 3.684 112.351 108.800 -0.221 0.000 2.684 88 G HA2 0.187 4.147 3.960 0.000 0.000 0.255 88 G HA3 0.187 4.147 3.960 0.000 0.000 0.255 88 G C -2.529 172.124 174.900 -0.411 0.000 1.219 88 G CA -1.024 43.849 45.100 -0.379 0.000 0.901 88 G HN 0.324 nan 8.290 nan 0.000 0.548 89 P HA 0.212 nan 4.420 nan 0.000 0.267 89 P C 0.041 177.233 177.300 -0.181 0.000 1.205 89 P CA 0.203 63.127 63.100 -0.293 0.000 0.765 89 P CB 0.905 32.431 31.700 -0.290 0.000 0.828 90 T N -0.270 114.242 114.554 -0.069 0.000 2.883 90 T HA 0.675 5.025 4.350 0.000 0.000 0.296 90 T C -0.945 173.777 174.700 0.037 0.000 1.117 90 T CA -0.904 61.181 62.100 -0.025 0.000 1.006 90 T CB 1.454 70.319 68.868 -0.005 0.000 1.191 90 T HN 0.208 nan 8.240 nan 0.000 0.508 91 V N 1.507 121.445 119.914 0.040 0.000 2.876 91 V HA 0.794 4.914 4.120 0.000 0.000 0.312 91 V C 0.155 176.292 176.094 0.072 0.000 1.085 91 V CA -0.209 62.127 62.300 0.060 0.000 0.945 91 V CB 2.302 34.145 31.823 0.033 0.000 1.017 91 V HN 1.452 nan 8.190 nan 0.000 0.428 92 T N 0.925 115.550 114.554 0.118 0.000 2.874 92 T HA 0.250 4.600 4.350 0.000 0.000 0.281 92 T C 0.819 175.533 174.700 0.023 0.000 0.994 92 T CA 0.321 62.513 62.100 0.155 0.000 1.015 92 T CB 1.068 70.151 68.868 0.358 0.000 1.028 92 T HN 0.748 nan 8.240 nan 0.000 0.523 93 D N -0.216 120.060 120.400 -0.207 0.000 2.311 93 D HA -0.094 4.546 4.640 0.000 0.000 0.212 93 D C 0.650 176.568 176.300 -0.637 0.000 0.972 93 D CA 1.102 54.761 54.000 -0.570 0.000 0.887 93 D CB -0.007 40.232 40.800 -0.936 0.000 0.915 93 D HN 0.682 nan 8.370 nan 0.000 0.497 94 W N -0.471 120.838 121.300 0.014 0.000 3.330 94 W HA 0.377 5.037 4.660 0.000 0.000 0.348 94 W C 1.279 177.812 176.519 0.022 0.000 1.205 94 W CA 0.348 57.702 57.345 0.016 0.000 1.841 94 W CB 0.051 29.519 29.460 0.013 0.000 1.084 94 W HN 0.150 nan 8.180 nan 0.000 0.665 95 G N 1.248 110.134 108.800 0.143 0.000 2.132 95 G HA2 -0.252 3.708 3.960 0.000 0.000 0.234 95 G HA3 -0.252 3.708 3.960 0.000 0.000 0.234 95 G C 0.065 175.046 174.900 0.135 0.000 0.989 95 G CA 0.132 45.295 45.100 0.106 0.000 0.676 95 G HN 0.074 nan 8.290 nan 0.000 0.522 96 T N 1.128 115.789 114.554 0.179 0.000 2.739 96 T HA 0.448 4.798 4.350 0.000 0.000 0.298 96 T C 0.120 174.918 174.700 0.164 0.000 0.929 96 T CA 0.016 62.228 62.100 0.186 0.000 1.014 96 T CB 1.454 70.439 68.868 0.195 0.000 0.914 96 T HN 0.417 nan 8.240 nan 0.000 0.509 97 E N 2.836 123.127 120.200 0.152 0.000 2.216 97 E HA 0.471 4.821 4.350 0.000 0.000 0.279 97 E C -0.344 176.363 176.600 0.177 0.000 0.997 97 E CA -0.494 55.980 56.400 0.124 0.000 0.817 97 E CB 0.722 30.469 29.700 0.079 0.000 1.096 97 E HN 0.693 nan 8.360 nan 0.000 0.393 98 S N 3.647 119.440 115.700 0.155 0.000 2.627 98 S HA 0.687 5.157 4.470 0.000 0.000 0.283 98 S C -1.359 173.322 174.600 0.135 0.000 1.127 98 S CA -1.011 57.307 58.200 0.196 0.000 0.863 98 S CB 1.714 65.036 63.200 0.203 0.000 1.121 98 S HN 0.376 nan 8.310 nan 0.000 0.479 99 L N 1.139 122.466 121.223 0.173 0.000 2.528 99 L HA 0.662 5.002 4.340 0.000 0.000 0.267 99 L C -2.140 174.850 176.870 0.200 0.000 0.961 99 L CA -0.486 54.440 54.840 0.142 0.000 0.866 99 L CB 1.414 43.563 42.059 0.150 0.000 1.248 99 L HN 0.847 nan 8.230 nan 0.000 0.404 100 L N 5.879 127.199 121.223 0.161 0.000 2.282 100 L HA 0.804 5.145 4.340 0.000 0.000 0.288 100 L C -0.345 176.609 176.870 0.140 0.000 1.033 100 L CA -0.535 54.377 54.840 0.120 0.000 0.807 100 L CB 1.836 43.947 42.059 0.087 0.000 1.209 100 L HN 0.566 nan 8.230 nan 0.000 0.423 101 V N 0.995 120.988 119.914 0.132 0.000 2.823 101 V HA 0.595 4.715 4.120 0.000 0.000 0.312 101 V C -0.590 175.553 176.094 0.082 0.000 1.072 101 V CA -0.930 61.456 62.300 0.144 0.000 0.937 101 V CB 1.900 33.863 31.823 0.234 0.000 1.013 101 V HN 0.706 nan 8.190 nan 0.000 0.430 102 Q N 2.698 122.542 119.800 0.074 0.000 2.296 102 Q HA 0.629 4.969 4.340 0.000 0.000 0.263 102 Q C 0.214 176.242 176.000 0.047 0.000 1.026 102 Q CA 0.988 56.821 55.803 0.050 0.000 0.912 102 Q CB 0.734 29.500 28.738 0.047 0.000 1.198 102 Q HN 1.251 nan 8.270 nan 0.000 0.407 103 G N 4.441 113.256 108.800 0.025 0.000 2.535 103 G HA2 0.573 4.533 3.960 0.000 0.000 0.303 103 G HA3 0.573 4.533 3.960 0.000 0.000 0.303 103 G C -2.405 172.508 174.900 0.022 0.000 1.237 103 G CA -1.322 43.785 45.100 0.011 0.000 0.986 103 G HN 0.686 nan 8.290 nan 0.000 0.494 104 P HA 0.301 nan 4.420 nan 0.000 0.274 104 P C 0.228 177.560 177.300 0.052 0.000 1.237 104 P CA 1.062 64.182 63.100 0.032 0.000 0.793 104 P CB 1.314 33.030 31.700 0.027 0.000 0.977 105 A N 0.921 123.788 122.820 0.078 0.000 2.872 105 A HA -0.042 4.278 4.320 0.000 0.000 0.273 105 A C 1.319 179.043 177.584 0.235 0.000 1.442 105 A CA 1.610 53.726 52.037 0.132 0.000 0.801 105 A CB -2.531 16.548 19.000 0.132 0.000 1.031 105 A HN 1.215 nan 8.150 nan 0.000 0.582 106 G N -2.933 105.969 108.800 0.170 0.000 2.199 106 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 106 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 106 G C 0.235 175.324 174.900 0.314 0.000 0.982 106 G CA 0.491 45.715 45.100 0.206 0.000 0.632 106 G HN 1.505 nan 8.290 nan 0.000 0.529 107 L N 0.646 121.997 121.223 0.213 0.000 2.439 107 L HA 0.558 4.898 4.340 0.000 0.000 0.269 107 L C 0.537 177.417 176.870 0.016 0.000 1.179 107 L CA -0.575 54.295 54.840 0.050 0.000 0.828 107 L CB 1.326 43.305 42.059 -0.134 0.000 1.106 107 L HN -0.025 nan 8.230 nan 0.000 0.467 108 V N 3.846 123.741 119.914 -0.032 0.000 2.540 108 V HA 0.469 4.589 4.120 0.000 0.000 0.302 108 V C -0.311 175.686 176.094 -0.161 0.000 1.035 108 V CA -0.542 61.720 62.300 -0.063 0.000 0.873 108 V CB 1.960 33.754 31.823 -0.048 0.000 0.992 108 V HN 0.399 nan 8.190 nan 0.000 0.428 109 L N 3.575 124.700 121.223 -0.164 0.000 2.346 109 L HA 0.660 5.000 4.340 0.000 0.000 0.274 109 L C -0.610 176.082 176.870 -0.296 0.000 1.007 109 L CA -0.173 54.482 54.840 -0.308 0.000 0.818 109 L CB 1.900 43.743 42.059 -0.359 0.000 1.284 109 L HN 0.662 nan 8.230 nan 0.000 0.424 110 D N 1.409 121.555 120.400 -0.422 0.000 2.425 110 D HA 0.404 5.044 4.640 0.000 0.000 0.240 110 D C -1.360 174.827 176.300 -0.189 0.000 1.080 110 D CA -0.238 53.634 54.000 -0.214 0.000 0.836 110 D CB 0.694 41.348 40.800 -0.242 0.000 1.125 110 D HN 0.122 nan 8.370 nan 0.000 0.525 111 F N 4.527 124.552 119.950 0.125 0.000 2.391 111 F HA 0.351 4.878 4.527 -0.000 0.000 0.359 111 F C -0.086 175.844 175.800 0.216 0.000 1.122 111 F CA -0.723 57.365 58.000 0.147 0.000 1.120 111 F CB 0.478 39.525 39.000 0.078 0.000 1.142 111 F HN 0.276 nan 8.300 nan 0.000 0.483 112 Y N 2.109 122.514 120.300 0.174 0.000 2.609 112 Y HA 0.899 5.449 4.550 -0.000 0.000 0.342 112 Y C -0.945 175.015 175.900 0.100 0.000 1.058 112 Y CA -1.780 56.397 58.100 0.128 0.000 1.055 112 Y CB 1.638 40.169 38.460 0.117 0.000 1.292 112 Y HN 0.615 nan 8.280 nan 0.000 0.476 115 K N 0.000 120.454 120.400 0.091 0.000 2.780 115 K HA 0.000 4.320 4.320 0.000 0.000 0.191 115 K CA 0.000 56.332 56.287 0.074 0.000 0.838 115 K CB 0.000 32.556 32.500 0.093 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543