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_B 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 0.000 175.548 175.510 0.064 0.000 1.280 2 N CA 0.000 53.079 53.050 0.049 0.000 0.885 2 N CB 0.000 38.514 38.487 0.044 0.000 1.341 3 L N 3.770 125.037 121.223 0.073 0.000 2.485 3 L HA 0.449 4.790 4.340 0.000 0.000 0.279 3 L C 0.403 177.372 176.870 0.166 0.000 1.124 3 L CA 0.543 55.429 54.840 0.076 0.000 0.888 3 L CB -0.165 41.915 42.059 0.034 0.000 1.217 3 L HN 0.686 nan 8.230 nan 0.000 0.464 4 N N 2.852 121.645 118.700 0.155 0.000 2.082 4 N HA 0.105 4.845 4.740 0.000 0.000 0.228 4 N C -0.362 175.232 175.510 0.140 0.000 1.341 4 N CA -0.316 52.862 53.050 0.214 0.000 0.873 4 N CB 0.237 38.777 38.487 0.090 0.000 1.137 4 N HN 0.672 nan 8.380 nan 0.000 0.505 5 Q N 0.537 120.395 119.800 0.097 0.000 2.284 5 Q HA 0.495 4.835 4.340 0.000 0.000 0.269 5 Q C -2.216 173.812 176.000 0.046 0.000 1.026 5 Q CA -0.883 54.965 55.803 0.076 0.000 0.831 5 Q CB 1.885 30.667 28.738 0.074 0.000 1.322 5 Q HN 0.181 nan 8.270 nan 0.000 0.419 6 L N 3.340 124.577 121.223 0.023 0.000 2.356 6 L HA 0.589 4.929 4.340 0.000 0.000 0.277 6 L C -1.677 175.177 176.870 -0.027 0.000 0.996 6 L CA -0.104 54.728 54.840 -0.014 0.000 0.822 6 L CB 1.829 43.858 42.059 -0.050 0.000 1.256 6 L HN 0.571 nan 8.230 nan 0.000 0.413 7 D N 5.754 126.140 120.400 -0.024 0.000 2.193 7 D HA 0.456 5.096 4.640 0.000 0.000 0.244 7 D C -0.410 175.847 176.300 -0.071 0.000 1.064 7 D CA 0.042 54.024 54.000 -0.030 0.000 0.845 7 D CB 1.893 42.703 40.800 0.017 0.000 1.148 7 D HN 0.306 nan 8.370 nan 0.000 0.464 8 I N 2.592 123.099 120.570 -0.104 0.000 2.339 8 I HA 0.261 4.431 4.170 0.000 0.000 0.290 8 I C -0.021 176.075 176.117 -0.035 0.000 0.994 8 I CA -0.828 60.392 61.300 -0.133 0.000 1.191 8 I CB 0.872 38.710 38.000 -0.270 0.000 1.343 8 I HN 0.140 nan 8.210 nan 0.000 0.458 9 I N 7.807 128.390 120.570 0.021 0.000 2.322 9 I HA 0.235 4.405 4.170 0.000 0.000 0.292 9 I C 0.437 176.618 176.117 0.107 0.000 1.060 9 I CA -0.189 61.140 61.300 0.049 0.000 1.309 9 I CB 0.695 38.669 38.000 -0.043 0.000 1.415 9 I HN 0.394 nan 8.210 nan 0.000 0.492 10 V N 2.274 122.249 119.914 0.103 0.000 3.102 10 V HA 0.605 4.725 4.120 0.000 0.000 0.312 10 V C 0.509 176.667 176.094 0.107 0.000 1.135 10 V CA -0.518 61.847 62.300 0.109 0.000 1.022 10 V CB 1.834 33.703 31.823 0.077 0.000 1.056 10 V HN 0.505 nan 8.190 nan 0.000 0.436 11 S N 0.821 116.577 115.700 0.093 0.000 2.425 11 S HA 0.087 4.557 4.470 0.000 0.000 0.225 11 S C 1.036 175.670 174.600 0.057 0.000 1.024 11 S CA 1.240 59.486 58.200 0.076 0.000 0.951 11 S CB -0.364 62.874 63.200 0.063 0.000 0.796 11 S HN 0.905 nan 8.310 nan 0.000 0.498 12 N N 1.297 120.027 118.700 0.051 0.000 2.844 12 N HA 0.218 4.958 4.740 0.000 0.000 0.268 12 N C 0.667 176.199 175.510 0.036 0.000 1.574 12 N CA -0.085 52.989 53.050 0.039 0.000 0.838 12 N CB 0.517 39.025 38.487 0.035 0.000 1.177 12 N HN -0.038 nan 8.380 nan 0.000 0.495 13 V N 2.597 122.532 119.914 0.035 0.000 2.250 13 V HA -0.182 3.938 4.120 0.000 0.000 0.250 13 V C -0.705 175.399 176.094 0.016 0.000 1.060 13 V CA 1.952 64.267 62.300 0.024 0.000 1.030 13 V CB -1.155 30.682 31.823 0.023 0.000 0.643 13 V HN 0.453 nan 8.190 nan 0.000 0.445 14 P HA -0.188 nan 4.420 nan 0.000 0.216 14 P C 1.708 179.021 177.300 0.021 0.000 1.150 14 P CA 1.492 64.594 63.100 0.003 0.000 0.837 14 P CB 0.023 31.723 31.700 0.000 0.000 0.786 15 Q N -0.400 119.418 119.800 0.029 0.000 2.096 15 Q HA -0.057 4.283 4.340 0.000 0.000 0.197 15 Q C 1.912 177.940 176.000 0.048 0.000 0.964 15 Q CA 1.252 57.079 55.803 0.040 0.000 0.838 15 Q CB -1.170 27.591 28.738 0.037 0.000 0.906 15 Q HN -0.036 nan 8.270 nan 0.000 0.444 16 V N 0.045 119.984 119.914 0.041 0.000 2.343 16 V HA -0.311 3.809 4.120 0.000 0.000 0.247 16 V C 2.507 178.633 176.094 0.054 0.000 1.051 16 V CA 1.709 64.031 62.300 0.037 0.000 1.036 16 V CB -0.924 30.915 31.823 0.025 0.000 0.654 16 V HN 0.668 nan 8.190 nan 0.000 0.451 17 C N 0.503 119.850 119.300 0.079 0.000 2.413 17 C HA -0.145 4.315 4.460 0.000 0.000 0.276 17 C C 3.089 178.173 174.990 0.156 0.000 1.236 17 C CA 1.052 60.171 59.018 0.168 0.000 1.735 17 C CB -1.239 26.549 27.740 0.082 0.000 2.031 17 C HN 0.583 nan 8.230 nan 0.000 0.474 18 A N 0.375 123.240 122.820 0.075 0.000 1.902 18 A HA -0.145 4.175 4.320 0.000 0.000 0.217 18 A C 1.852 179.486 177.584 0.084 0.000 1.181 18 A CA 2.223 54.286 52.037 0.042 0.000 0.623 18 A CB -0.784 18.254 19.000 0.063 0.000 0.818 18 A HN 0.646 nan 8.150 nan 0.000 0.443 19 D N 0.139 120.608 120.400 0.116 0.000 2.104 19 D HA -0.138 4.502 4.640 0.000 0.000 0.194 19 D C 1.920 178.269 176.300 0.082 0.000 0.994 19 D CA 1.050 55.128 54.000 0.130 0.000 0.830 19 D CB -0.423 40.423 40.800 0.076 0.000 0.959 19 D HN 0.433 nan 8.370 nan 0.000 0.452 20 L N 0.734 121.963 121.223 0.011 0.000 2.046 20 L HA -0.168 4.172 4.340 0.000 0.000 0.208 20 L C 2.342 179.175 176.870 -0.061 0.000 1.077 20 L CA 1.193 55.961 54.840 -0.119 0.000 0.747 20 L CB -0.332 41.490 42.059 -0.394 0.000 0.896 20 L HN 0.047 nan 8.230 nan 0.000 0.432 21 E N -0.786 119.475 120.200 0.101 0.000 2.130 21 E HA -0.277 4.073 4.350 0.000 0.000 0.196 21 E C 1.978 178.555 176.600 -0.039 0.000 0.998 21 E CA 1.692 58.152 56.400 0.099 0.000 0.806 21 E CB -0.208 29.484 29.700 -0.014 0.000 0.738 21 E HN 0.636 nan 8.360 nan 0.000 0.459 22 H N 0.101 119.214 119.070 0.072 0.000 2.333 22 H HA -0.025 4.532 4.556 0.000 0.000 0.302 22 H C 2.178 177.525 175.328 0.033 0.000 1.075 22 H CA 1.198 57.271 56.048 0.042 0.000 1.348 22 H CB 0.038 29.816 29.762 0.026 0.000 1.393 22 H HN 0.070 nan 8.280 nan 0.000 0.509 23 I N 0.445 121.105 120.570 0.151 0.000 2.208 23 I HA -0.267 3.903 4.170 0.000 0.000 0.245 23 I C 1.641 177.857 176.117 0.164 0.000 1.097 23 I CA 1.312 62.690 61.300 0.131 0.000 1.363 23 I CB -0.130 37.948 38.000 0.130 0.000 1.051 23 I HN 0.244 nan 8.210 nan 0.000 0.413 24 L N -0.236 121.069 121.223 0.136 0.000 2.509 24 L HA -0.026 4.314 4.340 0.000 0.000 0.222 24 L C 0.596 177.545 176.870 0.132 0.000 1.123 24 L CA 0.218 55.160 54.840 0.171 0.000 0.856 24 L CB -0.376 41.722 42.059 0.065 0.000 0.985 24 L HN 0.285 nan 8.230 nan 0.000 0.456 25 D N 1.707 122.164 120.400 0.096 0.000 2.708 25 D HA -0.220 4.420 4.640 0.000 0.000 0.236 25 D C 0.082 176.430 176.300 0.081 0.000 1.146 25 D CA 1.069 55.114 54.000 0.074 0.000 0.662 25 D CB -0.535 40.294 40.800 0.048 0.000 1.059 25 D HN 0.623 nan 8.370 nan 0.000 0.428 26 K N -1.107 119.357 120.400 0.108 0.000 2.546 26 K HA 0.478 4.799 4.320 0.000 0.000 0.264 26 K C -0.744 175.951 176.600 0.157 0.000 0.937 26 K CA -1.267 55.091 56.287 0.118 0.000 0.833 26 K CB 1.453 34.035 32.500 0.136 0.000 1.378 26 K HN -0.179 nan 8.250 nan 0.000 0.432 27 K N 1.279 121.716 120.400 0.061 0.000 2.237 27 K HA 0.282 4.603 4.320 0.000 0.000 0.270 27 K C 0.121 176.614 176.600 -0.178 0.000 1.015 27 K CA -0.235 56.036 56.287 -0.027 0.000 0.949 27 K CB 1.398 33.866 32.500 -0.053 0.000 0.976 27 K HN 0.835 nan 8.250 nan 0.000 0.472 28 A N 2.539 125.056 122.820 -0.506 0.000 2.561 28 A HA -0.071 4.249 4.320 0.000 0.000 0.234 28 A C 0.753 178.115 177.584 -0.371 0.000 1.055 28 A CA 0.024 51.519 52.037 -0.905 0.000 0.756 28 A CB 0.047 18.515 19.000 -0.886 0.000 0.986 28 A HN 0.695 nan 8.150 nan 0.000 0.505 29 D N -0.570 119.669 120.400 -0.268 0.000 2.123 29 D HA -0.050 4.590 4.640 0.000 0.000 0.196 29 D C 0.125 176.457 176.300 0.053 0.000 0.992 29 D CA 2.425 56.390 54.000 -0.059 0.000 0.833 29 D CB -0.064 40.740 40.800 0.006 0.000 0.954 29 D HN 0.632 nan 8.370 nan 0.000 0.455 30 Y N -1.126 119.095 120.300 -0.131 0.000 2.565 30 Y HA 0.477 5.027 4.550 0.000 0.000 0.330 30 Y C -1.958 173.917 175.900 -0.041 0.000 1.150 30 Y CA -1.130 56.943 58.100 -0.045 0.000 1.055 30 Y CB 1.257 39.741 38.460 0.041 0.000 1.337 30 Y HN -0.097 nan 8.280 nan 0.000 0.457 31 A N 4.467 126.662 122.820 -1.042 0.000 2.540 31 A HA 0.677 4.998 4.320 0.000 0.000 0.297 31 A C -1.777 175.378 177.584 -0.714 0.000 1.056 31 A CA -0.468 51.162 52.037 -0.678 0.000 0.700 31 A CB 1.139 19.918 19.000 -0.368 0.000 1.280 31 A HN 1.033 nan 8.150 nan 0.000 0.398 32 N N 0.069 118.542 118.700 -0.377 0.000 3.283 32 N HA 0.429 5.169 4.740 0.000 0.000 0.338 32 N C -0.226 175.257 175.510 -0.045 0.000 1.517 32 N CA -0.555 52.398 53.050 -0.162 0.000 0.733 32 N CB 0.339 38.806 38.487 -0.033 0.000 1.797 32 N HN 0.184 nan 8.380 nan 0.000 0.637 33 D N -1.782 118.617 120.400 -0.000 0.000 2.309 33 D HA 0.082 4.722 4.640 0.000 0.000 0.212 33 D C 0.826 177.152 176.300 0.043 0.000 0.968 33 D CA 1.357 55.366 54.000 0.015 0.000 0.882 33 D CB -0.278 40.534 40.800 0.019 0.000 0.918 33 D HN 0.742 nan 8.370 nan 0.000 0.503 34 G N -1.367 107.483 108.800 0.084 0.000 3.695 34 G HA2 0.269 4.229 3.960 0.000 0.000 0.277 34 G HA3 0.269 4.229 3.960 0.000 0.000 0.277 34 G C -0.342 174.689 174.900 0.218 0.000 1.001 34 G CA -0.299 44.875 45.100 0.123 0.000 0.837 34 G HN 0.131 nan 8.290 nan 0.000 0.492 35 F N 0.576 120.523 119.950 -0.005 0.000 2.672 35 F HA 0.675 5.202 4.527 0.000 0.000 0.311 35 F C -1.421 174.344 175.800 -0.058 0.000 1.113 35 F CA -0.893 57.112 58.000 0.009 0.000 0.996 35 F CB 1.565 40.602 39.000 0.062 0.000 1.286 35 F HN 0.198 nan 8.300 nan 0.000 0.441 36 A N 4.751 127.172 122.820 -0.665 0.000 2.549 36 A HA 0.691 5.011 4.320 0.000 0.000 0.297 36 A C -1.907 175.271 177.584 -0.677 0.000 1.061 36 A CA -0.666 51.063 52.037 -0.513 0.000 0.690 36 A CB 2.087 20.929 19.000 -0.263 0.000 1.287 36 A HN 0.799 nan 8.150 nan 0.000 0.402 37 Q N 1.353 120.915 119.800 -0.396 0.000 2.321 37 Q HA 0.679 5.019 4.340 0.000 0.000 0.270 37 Q C -2.044 173.773 176.000 -0.305 0.000 1.032 37 Q CA -0.384 55.298 55.803 -0.203 0.000 0.784 37 Q CB 1.151 29.939 28.738 0.084 0.000 1.264 37 Q HN 0.591 nan 8.270 nan 0.000 0.448 38 F N 1.048 120.963 119.950 -0.057 0.000 2.480 38 F HA 0.442 4.969 4.527 0.000 0.000 0.329 38 F C 0.166 175.968 175.800 0.002 0.000 1.091 38 F CA -0.572 57.413 58.000 -0.024 0.000 0.972 38 F CB 2.412 41.388 39.000 -0.041 0.000 1.150 38 F HN 0.327 nan 8.300 nan 0.000 0.467 39 T N 4.392 119.050 114.554 0.174 0.000 2.771 39 T HA 0.563 4.913 4.350 0.000 0.000 0.281 39 T C -0.128 174.657 174.700 0.142 0.000 0.982 39 T CA -0.359 61.818 62.100 0.127 0.000 0.978 39 T CB 0.585 69.497 68.868 0.074 0.000 0.930 39 T HN 0.348 nan 8.240 nan 0.000 0.447 40 I N 3.470 124.116 120.570 0.126 0.000 2.697 40 I HA 0.442 4.612 4.170 0.000 0.000 0.279 40 I C 1.165 177.353 176.117 0.119 0.000 1.171 40 I CA -0.359 61.008 61.300 0.112 0.000 1.135 40 I CB 0.118 38.165 38.000 0.077 0.000 1.445 40 I HN 0.956 nan 8.210 nan 0.000 0.541 41 G N 3.938 112.793 108.800 0.091 0.000 2.652 41 G HA2 -0.343 3.617 3.960 0.000 0.000 0.278 41 G HA3 -0.343 3.617 3.960 0.000 0.000 0.278 41 G C 0.657 175.572 174.900 0.026 0.000 1.263 41 G CA 0.444 45.588 45.100 0.074 0.000 0.966 41 G HN 0.657 nan 8.290 nan 0.000 0.544 42 S N 0.795 116.486 115.700 -0.015 0.000 2.575 42 S HA 0.588 5.058 4.470 0.000 0.000 0.237 42 S C 0.256 174.471 174.600 -0.643 0.000 0.975 42 S CA 0.640 58.665 58.200 -0.292 0.000 0.960 42 S CB 0.143 63.126 63.200 -0.362 0.000 0.822 42 S HN 0.979 nan 8.310 nan 0.000 0.472 43 H N -0.744 118.343 119.070 0.029 0.000 2.851 43 H HA 0.646 5.202 4.556 0.000 0.000 0.372 43 H C -0.972 174.377 175.328 0.036 0.000 1.158 43 H CA -0.722 55.343 56.048 0.028 0.000 1.159 43 H CB 1.154 30.928 29.762 0.020 0.000 1.757 43 H HN 0.190 nan 8.280 nan 0.000 0.546 44 C N 2.153 121.538 119.300 0.142 0.000 2.397 44 C HA 0.690 5.150 4.460 0.000 0.000 0.343 44 C C -0.212 174.832 174.990 0.090 0.000 1.188 44 C CA -0.365 58.720 59.018 0.111 0.000 1.992 44 C CB 0.853 28.649 27.740 0.094 0.000 2.358 44 C HN 0.666 nan 8.230 nan 0.000 0.518 48 S N 0.669 116.362 115.700 -0.011 0.000 2.548 48 S HA 0.370 4.840 4.470 0.000 0.000 0.276 48 S C 0.052 174.730 174.600 0.130 0.000 1.129 48 S CA -0.314 57.947 58.200 0.101 0.000 0.931 48 S CB 2.561 65.863 63.200 0.170 0.000 1.068 48 S HN 0.791 nan 8.310 nan 0.000 0.480 49 Q N 2.929 122.822 119.800 0.156 0.000 2.165 49 Q HA 0.143 4.484 4.340 0.000 0.000 0.197 49 Q C 0.486 176.616 176.000 0.215 0.000 0.952 49 Q CA 0.646 56.541 55.803 0.154 0.000 0.848 49 Q CB -0.024 28.780 28.738 0.110 0.000 0.931 49 Q HN 0.746 nan 8.270 nan 0.000 0.470 50 N N 0.202 119.021 118.700 0.198 0.000 2.479 50 N HA -0.072 4.668 4.740 0.000 0.000 0.257 50 N C -1.303 174.406 175.510 0.332 0.000 1.232 50 N CA 0.447 53.617 53.050 0.199 0.000 0.920 50 N CB 0.436 39.009 38.487 0.143 0.000 1.105 50 N HN 0.226 nan 8.380 nan 0.000 0.444 51 H N 3.897 123.001 119.070 0.057 0.000 2.746 51 H HA 0.107 4.663 4.556 0.000 0.000 0.269 51 H C 0.783 176.140 175.328 0.047 0.000 1.248 51 H CA -0.772 55.307 56.048 0.052 0.000 1.258 51 H CB 0.898 30.685 29.762 0.042 0.000 1.441 51 H HN 0.488 nan 8.280 nan 0.000 0.508 52 L N 3.997 125.307 121.223 0.145 0.000 2.089 52 L HA -0.192 4.148 4.340 0.000 0.000 0.213 52 L C 0.813 177.731 176.870 0.079 0.000 1.079 52 L CA 1.564 56.461 54.840 0.095 0.000 0.758 52 L CB 0.027 42.132 42.059 0.078 0.000 0.891 52 L HN 0.451 nan 8.230 nan 0.000 0.433 53 V N -5.876 114.084 119.914 0.076 0.000 3.156 53 V HA 0.662 4.782 4.120 0.000 0.000 0.311 53 V C -2.678 173.467 176.094 0.084 0.000 1.208 53 V CA -1.818 60.520 62.300 0.064 0.000 1.063 53 V CB 1.105 32.951 31.823 0.038 0.000 1.098 53 V HN -0.035 nan 8.190 nan 0.000 0.452 54 P HA 0.632 nan 4.420 nan 0.000 0.280 54 P C -1.302 176.024 177.300 0.043 0.000 1.244 54 P CA 0.076 63.233 63.100 0.094 0.000 0.784 54 P CB 1.017 32.760 31.700 0.071 0.000 0.913 55 L N -1.610 119.635 121.223 0.037 0.000 3.055 55 L HA 0.464 4.804 4.340 0.000 0.000 0.260 55 L C -0.685 176.147 176.870 -0.064 0.000 0.986 55 L CA -0.936 53.874 54.840 -0.050 0.000 1.009 55 L CB 0.381 42.370 42.059 -0.116 0.000 1.508 55 L HN 0.401 nan 8.230 nan 0.000 0.407 56 E N 0.797 120.976 120.200 -0.036 0.000 2.349 56 E HA 0.315 4.665 4.350 0.000 0.000 0.265 56 E C -0.615 175.965 176.600 -0.032 0.000 1.064 56 E CA -0.520 55.890 56.400 0.017 0.000 0.886 56 E CB 0.769 30.470 29.700 0.003 0.000 1.036 56 E HN 0.745 nan 8.360 nan 0.000 0.413 57 N N 1.829 120.567 118.700 0.063 0.000 2.292 57 N HA -0.116 4.624 4.740 0.000 0.000 0.242 57 N C -0.193 175.351 175.510 0.056 0.000 1.243 57 N CA -0.073 53.023 53.050 0.077 0.000 0.851 57 N CB 0.184 38.743 38.487 0.120 0.000 1.093 57 N HN 0.346 nan 8.380 nan 0.000 0.450 58 F N 1.788 121.721 119.950 -0.029 0.000 2.629 58 F HA -0.131 4.396 4.527 0.000 0.000 0.377 58 F C 1.314 177.103 175.800 -0.018 0.000 1.101 58 F CA 0.710 58.691 58.000 -0.030 0.000 1.301 58 F CB 0.600 39.580 39.000 -0.033 0.000 1.062 58 F HN 0.545 nan 8.300 nan 0.000 0.583 59 Q N 2.872 122.043 119.800 -1.049 0.000 2.627 59 Q HA 0.242 4.582 4.340 0.000 0.000 0.201 59 Q C -0.171 175.245 176.000 -0.974 0.000 0.912 59 Q CA 0.357 55.711 55.803 -0.748 0.000 0.877 59 Q CB 0.703 29.203 28.738 -0.396 0.000 1.125 59 Q HN 0.709 nan 8.270 nan 0.000 0.637 60 S N -2.827 112.255 115.700 -1.029 0.000 2.688 60 S HA 0.566 5.036 4.470 0.000 0.000 0.275 60 S C -0.908 173.539 174.600 -0.255 0.000 1.175 60 S CA 0.026 57.942 58.200 -0.472 0.000 0.818 60 S CB 1.492 64.574 63.200 -0.198 0.000 1.157 60 S HN 0.873 nan 8.310 nan 0.000 0.482 61 G N 0.783 109.601 108.800 0.029 0.000 2.131 61 G HA2 -0.106 3.854 3.960 0.000 0.000 0.201 61 G HA3 -0.106 3.854 3.960 0.000 0.000 0.201 61 G C -0.222 174.755 174.900 0.129 0.000 1.000 61 G CA 0.187 45.318 45.100 0.052 0.000 0.680 61 G HN 1.465 nan 8.290 nan 0.000 0.514 62 I N -2.408 118.284 120.570 0.204 0.000 2.828 62 I HA 0.867 5.037 4.170 0.000 0.000 0.302 62 I C -0.452 175.664 176.117 -0.000 0.000 1.101 62 I CA -2.009 59.347 61.300 0.093 0.000 1.031 62 I CB 2.134 40.169 38.000 0.057 0.000 1.231 62 I HN -0.061 nan 8.210 nan 0.000 0.427 63 I N 5.485 126.014 120.570 -0.068 0.000 2.436 63 I HA 0.408 4.578 4.170 0.000 0.000 0.289 63 I C -0.693 175.263 176.117 -0.269 0.000 1.010 63 I CA -0.784 60.390 61.300 -0.209 0.000 1.098 63 I CB 1.981 39.821 38.000 -0.267 0.000 1.266 63 I HN 0.384 nan 8.210 nan 0.000 0.434 64 I N 5.562 125.938 120.570 -0.323 0.000 2.315 64 I HA 0.269 4.439 4.170 0.000 0.000 0.291 64 I C 0.117 176.008 176.117 -0.377 0.000 1.006 64 I CA -0.330 60.807 61.300 -0.272 0.000 1.265 64 I CB 0.445 38.286 38.000 -0.266 0.000 1.387 64 I HN 0.441 nan 8.210 nan 0.000 0.475 65 H N 7.141 126.111 119.070 -0.167 0.000 2.476 65 H HA 0.504 5.061 4.556 0.000 0.000 0.328 65 H C -0.466 174.870 175.328 0.014 0.000 1.073 65 H CA -0.479 55.495 56.048 -0.122 0.000 1.229 65 H CB 2.377 31.982 29.762 -0.262 0.000 1.432 65 H HN 0.414 nan 8.280 nan 0.000 0.477 66 I N 2.799 123.436 120.570 0.113 0.000 2.382 66 I HA 0.084 4.254 4.170 0.000 0.000 0.285 66 I C 0.437 176.607 176.117 0.089 0.000 1.007 66 I CA -0.335 60.981 61.300 0.026 0.000 1.142 66 I CB 1.667 39.511 38.000 -0.259 0.000 1.289 66 I HN 0.463 nan 8.210 nan 0.000 0.453 67 E N 6.440 126.611 120.200 -0.048 0.000 2.316 67 E HA 0.430 4.780 4.350 0.000 0.000 0.275 67 E C -0.971 175.529 176.600 -0.167 0.000 1.029 67 E CA -0.442 55.687 56.400 -0.453 0.000 0.871 67 E CB 1.177 30.554 29.700 -0.539 0.000 1.022 67 E HN 0.477 nan 8.360 nan 0.000 0.418 68 V N 1.261 121.085 119.914 -0.149 0.000 3.007 68 V HA 0.325 4.446 4.120 0.000 0.000 0.311 68 V C 0.676 176.750 176.094 -0.033 0.000 1.120 68 V CA -0.697 61.597 62.300 -0.010 0.000 0.980 68 V CB 1.905 33.796 31.823 0.112 0.000 1.033 68 V HN 0.790 nan 8.190 nan 0.000 0.429 69 E N 0.875 121.071 120.200 -0.006 0.000 2.106 69 E HA -0.072 4.278 4.350 0.000 0.000 0.192 69 E C -0.117 176.486 176.600 0.005 0.000 0.984 69 E CA 1.481 57.878 56.400 -0.005 0.000 0.806 69 E CB 0.244 29.947 29.700 0.004 0.000 0.750 69 E HN 0.827 nan 8.360 nan 0.000 0.458 70 D N -0.073 120.337 120.400 0.017 0.000 2.402 70 D HA 0.125 4.765 4.640 0.000 0.000 0.252 70 D C 0.620 176.939 176.300 0.030 0.000 1.294 70 D CA -0.260 53.752 54.000 0.021 0.000 0.948 70 D CB 1.733 42.542 40.800 0.016 0.000 1.202 70 D HN -0.262 nan 8.370 nan 0.000 0.561 71 V N 3.089 123.029 119.914 0.043 0.000 2.358 71 V HA -0.149 3.971 4.120 0.000 0.000 0.246 71 V C 1.805 177.932 176.094 0.055 0.000 1.047 71 V CA 1.443 63.780 62.300 0.061 0.000 1.035 71 V CB -0.143 31.726 31.823 0.076 0.000 0.658 71 V HN 0.561 nan 8.190 nan 0.000 0.452 72 D N -0.449 119.984 120.400 0.055 0.000 2.144 72 D HA -0.205 4.435 4.640 0.000 0.000 0.200 72 D C 2.135 178.510 176.300 0.125 0.000 0.978 72 D CA 1.320 55.381 54.000 0.102 0.000 0.833 72 D CB -0.013 40.832 40.800 0.075 0.000 0.961 72 D HN 0.559 nan 8.370 nan 0.000 0.470 73 Q N 1.106 120.939 119.800 0.056 0.000 2.030 73 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 73 Q C 1.883 177.875 176.000 -0.013 0.000 0.986 73 Q CA 1.175 56.990 55.803 0.020 0.000 0.843 73 Q CB 0.005 28.746 28.738 0.005 0.000 0.904 73 Q HN 0.164 nan 8.270 nan 0.000 0.420 74 N N -0.271 118.400 118.700 -0.048 0.000 2.137 74 N HA -0.205 4.535 4.740 0.000 0.000 0.190 74 N C 1.732 177.174 175.510 -0.114 0.000 1.017 74 N CA 1.399 54.345 53.050 -0.173 0.000 0.859 74 N CB -0.409 37.862 38.487 -0.360 0.000 1.002 74 N HN 0.369 nan 8.380 nan 0.000 0.428 75 Y N 2.765 122.981 120.300 -0.139 0.000 2.145 75 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 75 Y C 2.469 178.326 175.900 -0.071 0.000 1.145 75 Y CA 2.042 60.089 58.100 -0.089 0.000 1.148 75 Y CB -0.321 38.117 38.460 -0.037 0.000 0.981 75 Y HN 0.109 nan 8.280 nan 0.000 0.507 76 K N 0.238 120.553 120.400 -0.141 0.000 2.026 76 K HA -0.220 4.100 4.320 0.000 0.000 0.208 76 K C 2.399 178.887 176.600 -0.186 0.000 1.048 76 K CA 1.673 57.820 56.287 -0.234 0.000 0.929 76 K CB -0.657 31.778 32.500 -0.108 0.000 0.713 76 K HN 0.247 nan 8.250 nan 0.000 0.439 77 R N 1.056 121.482 120.500 -0.123 0.000 2.112 77 R HA -0.162 4.178 4.340 0.000 0.000 0.242 77 R C 2.334 178.562 176.300 -0.120 0.000 1.137 77 R CA 2.169 58.206 56.100 -0.106 0.000 0.944 77 R CB -0.469 29.774 30.300 -0.094 0.000 0.857 77 R HN 0.347 nan 8.270 nan 0.000 0.435 78 L N 0.554 121.690 121.223 -0.144 0.000 2.056 78 L HA -0.177 4.163 4.340 0.000 0.000 0.207 78 L C 2.265 179.059 176.870 -0.127 0.000 1.078 78 L CA 1.062 55.831 54.840 -0.118 0.000 0.749 78 L CB -0.666 41.332 42.059 -0.101 0.000 0.901 78 L HN 0.268 nan 8.230 nan 0.000 0.433 79 N N 0.165 118.733 118.700 -0.220 0.000 2.104 79 N HA -0.236 4.505 4.740 0.000 0.000 0.190 79 N C 1.775 177.193 175.510 -0.153 0.000 1.024 79 N CA 1.379 54.290 53.050 -0.231 0.000 0.853 79 N CB -0.112 38.127 38.487 -0.413 0.000 1.008 79 N HN 0.397 nan 8.380 nan 0.000 0.424 80 E N 0.609 120.723 120.200 -0.144 0.000 2.017 80 E HA -0.082 4.269 4.350 0.000 0.000 0.193 80 E C 1.955 178.504 176.600 -0.085 0.000 0.997 80 E CA 0.734 57.073 56.400 -0.102 0.000 0.804 80 E CB -0.153 29.493 29.700 -0.091 0.000 0.757 80 E HN 0.240 nan 8.360 nan 0.000 0.448 81 L N -0.444 120.729 121.223 -0.083 0.000 2.351 81 L HA -0.128 4.212 4.340 0.000 0.000 0.220 81 L C 1.606 178.431 176.870 -0.074 0.000 1.127 81 L CA 0.905 55.696 54.840 -0.081 0.000 0.786 81 L CB -0.331 41.687 42.059 -0.068 0.000 0.914 81 L HN 0.603 nan 8.230 nan 0.000 0.443 82 G N 0.043 108.802 108.800 -0.068 0.000 2.143 82 G HA2 -0.293 3.667 3.960 0.000 0.000 0.249 82 G HA3 -0.293 3.667 3.960 0.000 0.000 0.249 82 G C 0.209 175.088 174.900 -0.034 0.000 0.981 82 G CA -0.113 44.956 45.100 -0.052 0.000 0.665 82 G HN 0.274 nan 8.290 nan 0.000 0.528 83 I N 0.982 121.533 120.570 -0.030 0.000 2.618 83 I HA 0.133 4.304 4.170 0.000 0.000 0.284 83 I C 1.185 177.308 176.117 0.010 0.000 1.146 83 I CA 0.084 61.382 61.300 -0.004 0.000 1.425 83 I CB 0.814 38.819 38.000 0.009 0.000 1.383 83 I HN 0.111 nan 8.210 nan 0.000 0.562 84 K N 6.066 126.477 120.400 0.019 0.000 2.412 84 K HA 0.188 4.508 4.320 0.000 0.000 0.284 84 K C -1.006 175.621 176.600 0.046 0.000 1.046 84 K CA -0.251 56.053 56.287 0.027 0.000 0.999 84 K CB 0.474 32.986 32.500 0.020 0.000 0.941 84 K HN 0.392 nan 8.250 nan 0.000 0.474 85 V N 7.349 127.304 119.914 0.068 0.000 2.407 85 V HA 0.095 4.216 4.120 0.000 0.000 0.278 85 V C 1.176 177.315 176.094 0.074 0.000 1.037 85 V CA -0.400 61.962 62.300 0.105 0.000 0.900 85 V CB 1.354 33.295 31.823 0.198 0.000 0.983 85 V HN 0.820 nan 8.190 nan 0.000 0.459 86 L N 3.611 124.845 121.223 0.018 0.000 2.249 86 L HA 0.244 4.585 4.340 0.000 0.000 0.207 86 L C 0.105 176.979 176.870 0.007 0.000 1.090 86 L CA 0.769 55.561 54.840 -0.081 0.000 0.802 86 L CB 0.011 41.923 42.059 -0.246 0.000 0.947 86 L HN 0.637 nan 8.230 nan 0.000 0.453 87 H N -0.527 118.570 119.070 0.046 0.000 3.224 87 H HA 0.362 4.918 4.556 0.000 0.000 0.331 87 H C 0.122 175.449 175.328 -0.001 0.000 1.002 87 H CA -1.020 55.042 56.048 0.023 0.000 1.473 87 H CB 0.868 30.641 29.762 0.019 0.000 1.830 87 H HN 0.048 nan 8.280 nan 0.000 0.485 88 G N 2.648 111.497 108.800 0.081 0.000 2.744 88 G HA2 0.142 4.102 3.960 0.000 0.000 0.257 88 G HA3 0.142 4.102 3.960 0.000 0.000 0.257 88 G C -2.270 172.492 174.900 -0.232 0.000 1.244 88 G CA -0.919 44.089 45.100 -0.154 0.000 0.916 88 G HN 0.287 nan 8.290 nan 0.000 0.564 89 P HA 0.211 nan 4.420 nan 0.000 0.267 89 P C 0.156 177.379 177.300 -0.129 0.000 1.209 89 P CA 0.157 63.108 63.100 -0.249 0.000 0.763 89 P CB 0.906 32.423 31.700 -0.305 0.000 0.816 90 T N 0.176 114.704 114.554 -0.043 0.000 2.887 90 T HA 0.723 5.073 4.350 0.000 0.000 0.292 90 T C -0.922 173.787 174.700 0.015 0.000 1.087 90 T CA -0.954 61.133 62.100 -0.021 0.000 1.009 90 T CB 1.575 70.431 68.868 -0.020 0.000 1.203 90 T HN 0.187 nan 8.240 nan 0.000 0.518 91 V N 1.601 121.524 119.914 0.015 0.000 2.808 91 V HA 0.720 4.840 4.120 0.000 0.000 0.308 91 V C 0.191 176.309 176.094 0.039 0.000 1.099 91 V CA -0.067 62.254 62.300 0.036 0.000 0.920 91 V CB 2.252 34.085 31.823 0.016 0.000 1.014 91 V HN 1.487 nan 8.190 nan 0.000 0.425 92 T N 1.144 115.752 114.554 0.090 0.000 2.847 92 T HA 0.249 4.599 4.350 0.000 0.000 0.279 92 T C 0.825 175.517 174.700 -0.014 0.000 0.984 92 T CA 0.442 62.613 62.100 0.119 0.000 0.988 92 T CB 1.034 70.096 68.868 0.323 0.000 1.040 92 T HN 0.739 nan 8.240 nan 0.000 0.528 93 D N -0.734 119.508 120.400 -0.263 0.000 2.309 93 D HA -0.048 4.592 4.640 0.000 0.000 0.212 93 D C 0.728 176.675 176.300 -0.589 0.000 0.968 93 D CA 0.822 54.469 54.000 -0.588 0.000 0.882 93 D CB -0.032 40.194 40.800 -0.956 0.000 0.918 93 D HN 0.663 nan 8.370 nan 0.000 0.503 94 W N -0.283 121.022 121.300 0.007 0.000 3.330 94 W HA 0.377 5.038 4.660 0.000 0.000 0.348 94 W C 1.245 177.774 176.519 0.016 0.000 1.205 94 W CA 0.355 57.706 57.345 0.010 0.000 1.841 94 W CB 0.023 29.488 29.460 0.009 0.000 1.084 94 W HN 0.161 nan 8.180 nan 0.000 0.665 95 G N 1.130 110.013 108.800 0.138 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 0.086 175.060 174.900 0.124 0.000 0.989 95 G CA 0.139 45.298 45.100 0.099 0.000 0.676 95 G HN 0.079 nan 8.290 nan 0.000 0.522 96 T N 1.193 115.847 114.554 0.168 0.000 2.794 96 T HA 0.442 4.792 4.350 0.000 0.000 0.304 96 T C 0.096 174.892 174.700 0.161 0.000 0.973 96 T CA -0.009 62.200 62.100 0.181 0.000 0.972 96 T CB 1.362 70.349 68.868 0.199 0.000 0.952 96 T HN 0.406 nan 8.240 nan 0.000 0.509 97 E N 2.996 123.284 120.200 0.147 0.000 2.200 97 E HA 0.421 4.771 4.350 0.000 0.000 0.283 97 E C -0.334 176.372 176.600 0.176 0.000 1.015 97 E CA -0.480 55.991 56.400 0.118 0.000 0.819 97 E CB 0.625 30.369 29.700 0.073 0.000 1.081 97 E HN 0.677 nan 8.360 nan 0.000 0.397 98 S N 3.834 119.627 115.700 0.155 0.000 2.599 98 S HA 0.661 5.131 4.470 0.000 0.000 0.287 98 S C -1.197 173.491 174.600 0.147 0.000 1.105 98 S CA -1.032 57.290 58.200 0.203 0.000 0.899 98 S CB 1.699 65.026 63.200 0.211 0.000 1.100 98 S HN 0.393 nan 8.310 nan 0.000 0.482 99 L N 1.763 123.101 121.223 0.192 0.000 2.441 99 L HA 0.633 4.974 4.340 0.000 0.000 0.270 99 L C -1.947 175.045 176.870 0.203 0.000 0.973 99 L CA -0.534 54.406 54.840 0.167 0.000 0.842 99 L CB 1.278 43.436 42.059 0.166 0.000 1.239 99 L HN 0.850 nan 8.230 nan 0.000 0.406 100 L N 5.979 127.278 121.223 0.128 0.000 2.275 100 L HA 0.786 5.126 4.340 0.000 0.000 0.288 100 L C -0.342 176.556 176.870 0.046 0.000 1.046 100 L CA -0.792 54.071 54.840 0.037 0.000 0.805 100 L CB 1.769 43.769 42.059 -0.098 0.000 1.193 100 L HN 0.571 nan 8.230 nan 0.000 0.426 101 V N 0.531 120.483 119.914 0.063 0.000 2.876 101 V HA 0.511 4.631 4.120 0.000 0.000 0.312 101 V C -0.532 175.577 176.094 0.025 0.000 1.085 101 V CA -0.997 61.351 62.300 0.080 0.000 0.945 101 V CB 1.825 33.758 31.823 0.183 0.000 1.017 101 V HN 0.697 nan 8.190 nan 0.000 0.428 102 Q N 2.622 122.433 119.800 0.019 0.000 2.281 102 Q HA 0.588 4.928 4.340 0.000 0.000 0.267 102 Q C 0.280 176.292 176.000 0.020 0.000 1.053 102 Q CA 1.233 57.041 55.803 0.009 0.000 0.905 102 Q CB 0.629 29.373 28.738 0.009 0.000 1.195 102 Q HN 1.243 nan 8.270 nan 0.000 0.398 103 G N 4.494 113.296 108.800 0.004 0.000 2.557 103 G HA2 0.602 4.562 3.960 0.000 0.000 0.302 103 G HA3 0.602 4.562 3.960 0.000 0.000 0.302 103 G C -2.420 172.485 174.900 0.008 0.000 1.311 103 G CA -1.260 43.839 45.100 -0.003 0.000 1.030 103 G HN 0.679 nan 8.290 nan 0.000 0.509 104 P HA 0.337 nan 4.420 nan 0.000 0.276 104 P C 0.170 177.495 177.300 0.042 0.000 1.252 104 P CA 1.026 64.139 63.100 0.021 0.000 0.802 104 P CB 1.409 33.118 31.700 0.014 0.000 1.035 105 A N 0.798 123.659 122.820 0.068 0.000 2.860 105 A HA -0.041 4.280 4.320 0.000 0.000 0.267 105 A C 1.291 179.010 177.584 0.224 0.000 1.421 105 A CA 1.592 53.703 52.037 0.123 0.000 0.831 105 A CB -2.551 16.522 19.000 0.122 0.000 1.041 105 A HN 1.234 nan 8.150 nan 0.000 0.623 106 G N -2.888 106.008 108.800 0.160 0.000 2.179 106 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 106 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 106 G C 0.193 175.267 174.900 0.290 0.000 0.977 106 G CA 0.436 45.649 45.100 0.188 0.000 0.641 106 G HN 1.446 nan 8.290 nan 0.000 0.533 107 L N 0.566 121.902 121.223 0.189 0.000 2.439 107 L HA 0.526 4.866 4.340 0.000 0.000 0.269 107 L C 0.535 177.401 176.870 -0.008 0.000 1.179 107 L CA -0.520 54.338 54.840 0.029 0.000 0.828 107 L CB 1.359 43.335 42.059 -0.138 0.000 1.106 107 L HN -0.026 nan 8.230 nan 0.000 0.467 108 V N 4.181 124.062 119.914 -0.054 0.000 2.487 108 V HA 0.431 4.551 4.120 0.000 0.000 0.298 108 V C -0.244 175.745 176.094 -0.174 0.000 1.028 108 V CA -0.578 61.668 62.300 -0.089 0.000 0.860 108 V CB 1.880 33.655 31.823 -0.080 0.000 0.991 108 V HN 0.390 nan 8.190 nan 0.000 0.427 109 L N 3.671 124.793 121.223 -0.169 0.000 2.330 109 L HA 0.698 5.038 4.340 0.000 0.000 0.271 109 L C -0.476 176.234 176.870 -0.266 0.000 1.013 109 L CA -0.232 54.437 54.840 -0.285 0.000 0.816 109 L CB 1.748 43.608 42.059 -0.333 0.000 1.287 109 L HN 0.690 nan 8.230 nan 0.000 0.435 110 D N 0.675 120.839 120.400 -0.393 0.000 2.593 110 D HA 0.441 5.081 4.640 0.000 0.000 0.251 110 D C -1.454 174.779 176.300 -0.113 0.000 1.140 110 D CA -0.226 53.668 54.000 -0.176 0.000 0.855 110 D CB 0.733 41.363 40.800 -0.283 0.000 1.267 110 D HN 0.162 nan 8.370 nan 0.000 0.532 111 F N 4.145 124.171 119.950 0.126 0.000 2.405 111 F HA 0.414 4.941 4.527 0.000 0.000 0.355 111 F C -0.172 175.770 175.800 0.237 0.000 1.121 111 F CA -0.809 57.289 58.000 0.163 0.000 1.112 111 F CB 0.821 39.874 39.000 0.088 0.000 1.126 111 F HN 0.290 nan 8.300 nan 0.000 0.481 112 Y N 1.550 121.964 120.300 0.191 0.000 2.562 112 Y HA 0.812 5.362 4.550 0.000 0.000 0.345 112 Y C -1.049 174.914 175.900 0.105 0.000 1.045 112 Y CA -1.411 56.772 58.100 0.139 0.000 1.028 112 Y CB 1.590 40.129 38.460 0.132 0.000 1.297 112 Y HN 0.579 nan 8.280 nan 0.000 0.463 115 K N 0.000 120.451 120.400 0.085 0.000 2.780 115 K HA 0.000 4.320 4.320 0.000 0.000 0.191 115 K CA 0.000 56.328 56.287 0.068 0.000 0.838 115 K CB 0.000 32.553 32.500 0.089 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543