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 3gax_1_B DATA FIRST_RESID 12 DATA SEQUENCE GPMDASVEEE GVRRALDFAV GEYNKASNDM YHSRACQVVR ARKQIVAGVN DATA SEQUENCE YFLDVELCRT TcTKTQPNXX NcPFHDQPHL KRKAFcSFQI YAVPWQGTMT DATA SEQUENCE LSKSTcQDA 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.914 174.900 0.024 0.000 0.946 12 G CA 0.000 45.108 45.100 0.013 0.000 0.502 13 P HA 0.452 nan 4.420 nan 0.000 0.271 13 P C 0.026 177.342 177.300 0.028 0.000 1.218 13 P CA -0.230 62.885 63.100 0.025 0.000 0.780 13 P CB 0.859 32.477 31.700 -0.137 0.000 0.901 14 M N -0.517 119.122 119.600 0.065 0.000 2.644 14 M HA 0.545 5.025 4.480 -0.000 0.000 0.304 14 M C -1.093 175.252 176.300 0.075 0.000 1.215 14 M CA -0.985 54.348 55.300 0.054 0.000 0.871 14 M CB 1.797 34.427 32.600 0.049 0.000 1.740 14 M HN -0.029 nan 8.290 nan 0.000 0.464 15 D N 1.835 122.273 120.400 0.062 0.000 2.423 15 D HA 0.561 5.201 4.640 -0.000 0.000 0.238 15 D C -0.455 175.898 176.300 0.088 0.000 1.142 15 D CA 0.509 54.553 54.000 0.074 0.000 0.884 15 D CB 1.268 42.101 40.800 0.055 0.000 1.199 15 D HN 0.787 nan 8.370 nan 0.000 0.438 16 A N 0.851 123.735 122.820 0.108 0.000 2.552 16 A HA 0.762 5.082 4.320 -0.000 0.000 0.288 16 A C -0.693 176.954 177.584 0.106 0.000 1.193 16 A CA -0.533 51.576 52.037 0.121 0.000 0.713 16 A CB 1.683 20.791 19.000 0.180 0.000 1.305 16 A HN 0.536 nan 8.150 nan 0.000 0.424 17 S N -1.310 114.449 115.700 0.099 0.000 2.618 17 S HA 0.490 4.960 4.470 -0.000 0.000 0.277 17 S C 0.641 175.282 174.600 0.068 0.000 1.138 17 S CA 0.066 58.312 58.200 0.076 0.000 0.844 17 S CB 0.889 64.124 63.200 0.059 0.000 1.127 17 S HN 2.003 nan 8.310 nan 0.000 0.474 18 V N -0.634 119.312 119.914 0.053 0.000 2.913 18 V HA 0.004 4.124 4.120 -0.000 0.000 0.260 18 V C 1.897 178.008 176.094 0.027 0.000 1.098 18 V CA 1.707 64.028 62.300 0.036 0.000 1.121 18 V CB -1.419 30.424 31.823 0.034 0.000 0.714 18 V HN 0.909 nan 8.190 nan 0.000 0.487 19 E N 0.831 121.050 120.200 0.033 0.000 2.267 19 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 19 E C 0.577 177.194 176.600 0.028 0.000 0.998 19 E CA 0.717 57.133 56.400 0.028 0.000 0.830 19 E CB -0.027 29.691 29.700 0.030 0.000 0.751 19 E HN 0.780 nan 8.360 nan 0.000 0.491 20 E N 0.955 121.178 120.200 0.038 0.000 2.290 20 E HA -0.028 4.322 4.350 -0.000 0.000 0.277 20 E C 0.725 177.334 176.600 0.015 0.000 1.035 20 E CA -0.263 56.163 56.400 0.043 0.000 0.873 20 E CB 1.174 30.924 29.700 0.082 0.000 1.029 20 E HN 0.094 nan 8.360 nan 0.000 0.419 21 E N 3.716 123.923 120.200 0.012 0.000 2.086 21 E HA -0.242 4.108 4.350 -0.000 0.000 0.200 21 E C 1.798 178.366 176.600 -0.053 0.000 1.012 21 E CA 2.237 58.629 56.400 -0.013 0.000 0.812 21 E CB -0.386 29.314 29.700 0.001 0.000 0.743 21 E HN 0.694 nan 8.360 nan 0.000 0.453 22 G N -0.030 108.751 108.800 -0.031 0.000 2.422 22 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 22 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 22 G C 1.760 176.374 174.900 -0.476 0.000 1.146 22 G CA 1.038 46.061 45.100 -0.128 0.000 0.769 22 G HN 0.269 nan 8.290 nan 0.000 0.547 23 V N 0.826 120.559 119.914 -0.302 0.000 2.295 23 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 23 V C 2.854 178.810 176.094 -0.229 0.000 1.049 23 V CA 1.964 64.070 62.300 -0.323 0.000 1.024 23 V CB -0.432 31.375 31.823 -0.026 0.000 0.648 23 V HN 0.350 nan 8.190 nan 0.000 0.447 24 R N 0.188 120.610 120.500 -0.131 0.000 2.081 24 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 24 R C 2.459 178.694 176.300 -0.107 0.000 1.131 24 R CA 1.530 57.580 56.100 -0.084 0.000 0.960 24 R CB -0.239 30.033 30.300 -0.047 0.000 0.856 24 R HN 0.443 nan 8.270 nan 0.000 0.436 25 R N -0.168 120.241 120.500 -0.152 0.000 2.075 25 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 25 R C 2.311 178.520 176.300 -0.152 0.000 1.126 25 R CA 1.242 57.258 56.100 -0.139 0.000 0.963 25 R CB -0.386 29.822 30.300 -0.154 0.000 0.858 25 R HN 0.237 nan 8.270 nan 0.000 0.435 26 A N 1.544 124.184 122.820 -0.301 0.000 1.902 26 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 26 A C 2.123 179.668 177.584 -0.065 0.000 1.181 26 A CA 1.130 53.016 52.037 -0.251 0.000 0.623 26 A CB -0.483 18.168 19.000 -0.583 0.000 0.818 26 A HN 0.233 nan 8.150 nan 0.000 0.443 27 L N 0.124 121.296 121.223 -0.085 0.000 2.017 27 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 27 L C 1.636 178.471 176.870 -0.057 0.000 1.073 27 L CA 2.652 57.477 54.840 -0.026 0.000 0.745 27 L CB -0.778 41.281 42.059 0.000 0.000 0.894 27 L HN 0.324 nan 8.230 nan 0.000 0.432 28 D N -0.943 119.433 120.400 -0.039 0.000 2.117 28 D HA -0.226 4.414 4.640 -0.000 0.000 0.197 28 D C 2.015 178.292 176.300 -0.038 0.000 0.987 28 D CA 1.583 55.559 54.000 -0.041 0.000 0.829 28 D CB -0.354 40.431 40.800 -0.026 0.000 0.961 28 D HN 0.428 nan 8.370 nan 0.000 0.460 29 F N 1.703 121.560 119.950 -0.154 0.000 2.102 29 F HA -0.168 4.359 4.527 0.000 0.000 0.298 29 F C 2.179 177.855 175.800 -0.206 0.000 1.105 29 F CA 1.780 59.688 58.000 -0.153 0.000 1.239 29 F CB -0.339 38.574 39.000 -0.144 0.000 0.991 29 F HN -0.056 nan 8.300 nan 0.000 0.474 30 A N 0.017 122.634 122.820 -0.338 0.000 1.902 30 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 30 A C 2.282 179.399 177.584 -0.777 0.000 1.181 30 A CA 2.011 53.622 52.037 -0.711 0.000 0.623 30 A CB -1.420 17.029 19.000 -0.919 0.000 0.818 30 A HN 0.299 nan 8.150 nan 0.000 0.443 31 V N 0.098 119.695 119.914 -0.530 0.000 2.343 31 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 31 V C 2.834 178.836 176.094 -0.154 0.000 1.051 31 V CA 1.916 64.055 62.300 -0.269 0.000 1.036 31 V CB -1.655 30.086 31.823 -0.135 0.000 0.654 31 V HN 0.606 nan 8.190 nan 0.000 0.451 32 G N -0.196 108.476 108.800 -0.215 0.000 2.476 32 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 32 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 32 G C 1.489 176.262 174.900 -0.212 0.000 1.164 32 G CA 0.890 45.879 45.100 -0.184 0.000 0.768 32 G HN 0.495 nan 8.290 nan 0.000 0.560 33 E N -0.131 119.835 120.200 -0.391 0.000 2.047 33 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 33 E C 2.035 178.528 176.600 -0.179 0.000 0.987 33 E CA 0.812 57.003 56.400 -0.347 0.000 0.799 33 E CB -0.587 28.802 29.700 -0.518 0.000 0.752 33 E HN 0.581 nan 8.360 nan 0.000 0.449 34 Y N 2.622 122.774 120.300 -0.248 0.000 2.069 34 Y HA -0.290 4.260 4.550 -0.000 0.000 0.278 34 Y C 1.993 177.869 175.900 -0.040 0.000 1.175 34 Y CA 2.081 60.118 58.100 -0.105 0.000 1.134 34 Y CB -0.205 38.215 38.460 -0.066 0.000 0.965 34 Y HN 0.038 nan 8.280 nan 0.000 0.498 35 N N 0.359 119.114 118.700 0.092 0.000 2.142 35 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 35 N C 1.916 177.413 175.510 -0.023 0.000 1.023 35 N CA 1.414 54.522 53.050 0.097 0.000 0.852 35 N CB -0.445 38.207 38.487 0.275 0.000 0.998 35 N HN 0.414 nan 8.380 nan 0.000 0.424 36 K N 1.032 121.407 120.400 -0.042 0.000 2.074 36 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 36 K C 1.846 178.387 176.600 -0.099 0.000 1.048 36 K CA 1.533 57.782 56.287 -0.063 0.000 0.926 36 K CB -0.027 32.427 32.500 -0.077 0.000 0.713 36 K HN 0.106 nan 8.250 nan 0.000 0.444 37 A N 0.485 123.217 122.820 -0.147 0.000 1.970 37 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 37 A C 1.246 178.725 177.584 -0.175 0.000 1.170 37 A CA 0.739 52.685 52.037 -0.151 0.000 0.645 37 A CB -0.310 18.594 19.000 -0.160 0.000 0.816 37 A HN 0.383 nan 8.150 nan 0.000 0.447 38 S N 0.123 115.670 115.700 -0.255 0.000 2.573 38 S HA 0.041 4.511 4.470 -0.000 0.000 0.277 38 S C 0.768 175.291 174.600 -0.128 0.000 1.346 38 S CA -0.251 57.801 58.200 -0.246 0.000 1.034 38 S CB 0.129 63.135 63.200 -0.323 0.000 0.879 38 S HN 0.483 nan 8.310 nan 0.000 0.528 39 N N 1.797 120.442 118.700 -0.091 0.000 2.353 39 N HA 0.037 4.777 4.740 -0.000 0.000 0.185 39 N C -0.291 175.200 175.510 -0.032 0.000 1.098 39 N CA 0.011 53.028 53.050 -0.055 0.000 0.872 39 N CB -0.233 38.232 38.487 -0.038 0.000 0.970 39 N HN 0.655 nan 8.380 nan 0.000 0.467 40 D N 1.060 121.452 120.400 -0.013 0.000 2.525 40 D HA -0.076 4.564 4.640 -0.000 0.000 0.235 40 D C 1.290 177.588 176.300 -0.004 0.000 1.137 40 D CA 0.103 54.131 54.000 0.047 0.000 0.868 40 D CB 0.815 41.679 40.800 0.107 0.000 1.180 40 D HN -0.102 nan 8.370 nan 0.000 0.465 41 M N 2.783 122.378 119.600 -0.008 0.000 2.557 41 M HA -0.092 4.388 4.480 -0.000 0.000 0.259 41 M C -0.212 175.826 176.300 -0.435 0.000 1.086 41 M CA 0.748 55.902 55.300 -0.243 0.000 1.096 41 M CB -0.354 32.042 32.600 -0.340 0.000 1.424 41 M HN 0.332 nan 8.290 nan 0.000 0.488 42 Y N -1.383 118.907 120.300 -0.016 0.000 2.549 42 Y HA 0.333 4.883 4.550 -0.000 0.000 0.339 42 Y C 0.203 176.139 175.900 0.059 0.000 1.053 42 Y CA -0.996 57.110 58.100 0.010 0.000 1.105 42 Y CB 0.755 39.265 38.460 0.084 0.000 1.258 42 Y HN 0.021 nan 8.280 nan 0.000 0.478 43 H N 0.307 119.516 119.070 0.231 0.000 2.683 43 H HA 0.339 4.895 4.556 -0.000 0.000 0.339 43 H C -0.583 174.867 175.328 0.203 0.000 1.081 43 H CA -0.091 56.056 56.048 0.165 0.000 1.432 43 H CB 0.828 30.648 29.762 0.098 0.000 1.462 43 H HN 0.525 nan 8.280 nan 0.000 0.557 44 S N 3.108 119.034 115.700 0.377 0.000 2.549 44 S HA 0.514 4.984 4.470 -0.000 0.000 0.297 44 S C -0.130 174.589 174.600 0.199 0.000 1.115 44 S CA -0.774 57.601 58.200 0.291 0.000 1.059 44 S CB 1.550 64.928 63.200 0.297 0.000 1.046 44 S HN 0.572 nan 8.310 nan 0.000 0.506 45 R N 0.402 121.053 120.500 0.251 0.000 2.837 45 R HA 0.653 4.993 4.340 -0.000 0.000 0.271 45 R C -0.980 175.470 176.300 0.249 0.000 0.993 45 R CA -0.832 55.407 56.100 0.232 0.000 0.931 45 R CB 1.588 32.023 30.300 0.224 0.000 1.206 45 R HN 0.690 nan 8.270 nan 0.000 0.474 46 A N 1.023 123.945 122.820 0.169 0.000 2.438 46 A HA 0.111 4.431 4.320 -0.000 0.000 0.280 46 A C 1.157 178.818 177.584 0.128 0.000 1.160 46 A CA -0.384 51.716 52.037 0.106 0.000 0.821 46 A CB -0.521 18.535 19.000 0.092 0.000 1.101 46 A HN 1.026 nan 8.150 nan 0.000 0.515 47 C N 1.102 120.320 119.300 -0.136 0.000 2.594 47 C HA 0.412 4.872 4.460 -0.000 0.000 0.265 47 C C 0.566 175.487 174.990 -0.115 0.000 1.351 47 C CA -0.015 58.801 59.018 -0.337 0.000 1.744 47 C CB -1.543 25.604 27.740 -0.987 0.000 1.890 47 C HN 0.830 nan 8.230 nan 0.000 0.551 48 Q N 0.283 120.052 119.800 -0.052 0.000 2.295 48 Q HA 0.544 4.884 4.340 -0.000 0.000 0.268 48 Q C -1.889 174.129 176.000 0.030 0.000 1.010 48 Q CA -0.374 55.426 55.803 -0.004 0.000 0.856 48 Q CB 2.364 31.093 28.738 -0.015 0.000 1.349 48 Q HN 0.234 nan 8.270 nan 0.000 0.412 49 V N 4.900 124.841 119.914 0.045 0.000 2.348 49 V HA 0.160 4.280 4.120 -0.000 0.000 0.270 49 V C 0.785 176.918 176.094 0.066 0.000 1.037 49 V CA -0.207 62.129 62.300 0.060 0.000 0.872 49 V CB 0.969 32.829 31.823 0.062 0.000 1.002 49 V HN 0.828 nan 8.190 nan 0.000 0.464 50 V N 4.339 124.306 119.914 0.089 0.000 2.426 50 V HA 0.178 4.298 4.120 -0.000 0.000 0.242 50 V C 0.970 177.118 176.094 0.091 0.000 1.036 50 V CA 1.151 63.510 62.300 0.098 0.000 1.044 50 V CB -0.151 31.774 31.823 0.170 0.000 0.688 50 V HN 0.836 nan 8.190 nan 0.000 0.462 51 R N -0.638 119.926 120.500 0.107 0.000 2.604 51 R HA 0.637 4.977 4.340 -0.000 0.000 0.270 51 R C -1.866 174.506 176.300 0.120 0.000 1.052 51 R CA -0.061 56.101 56.100 0.104 0.000 0.902 51 R CB 2.056 32.420 30.300 0.108 0.000 1.233 51 R HN 0.260 nan 8.270 nan 0.000 0.455 52 A N 4.016 126.913 122.820 0.128 0.000 2.359 52 A HA 0.737 5.057 4.320 -0.000 0.000 0.303 52 A C -1.072 176.622 177.584 0.183 0.000 1.066 52 A CA -0.723 51.413 52.037 0.166 0.000 0.730 52 A CB 1.392 20.480 19.000 0.146 0.000 1.211 52 A HN 0.782 nan 8.150 nan 0.000 0.439 53 R N 0.869 121.521 120.500 0.253 0.000 2.808 53 R HA 0.688 5.028 4.340 -0.000 0.000 0.272 53 R C -0.940 175.560 176.300 0.333 0.000 0.995 53 R CA -0.879 55.377 56.100 0.261 0.000 0.917 53 R CB 2.874 33.315 30.300 0.235 0.000 1.217 53 R HN 0.874 nan 8.270 nan 0.000 0.471 54 K N 0.497 121.035 120.400 0.230 0.000 2.533 54 K HA 0.402 4.722 4.320 -0.000 0.000 0.272 54 K C -1.587 175.084 176.600 0.119 0.000 0.985 54 K CA -1.014 55.311 56.287 0.063 0.000 0.876 54 K CB 2.664 35.032 32.500 -0.221 0.000 1.452 54 K HN 0.506 nan 8.250 nan 0.000 0.439 55 Q N 2.185 122.017 119.800 0.054 0.000 2.271 55 Q HA 0.282 4.622 4.340 -0.000 0.000 0.268 55 Q C -1.262 174.752 176.000 0.024 0.000 1.021 55 Q CA -0.901 54.969 55.803 0.112 0.000 0.802 55 Q CB 1.498 30.407 28.738 0.285 0.000 1.282 55 Q HN 0.634 nan 8.270 nan 0.000 0.431 56 I N 5.634 126.227 120.570 0.038 0.000 2.379 56 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 56 I C 0.934 177.106 176.117 0.091 0.000 1.063 56 I CA 0.083 61.417 61.300 0.058 0.000 1.351 56 I CB -0.068 37.969 38.000 0.062 0.000 1.410 56 I HN 0.596 nan 8.210 nan 0.000 0.505 57 V N 3.933 123.923 119.914 0.127 0.000 6.636 57 V HA 0.733 4.853 4.120 -0.000 0.000 0.271 57 V C 0.725 176.930 176.094 0.186 0.000 1.655 57 V CA -0.598 61.789 62.300 0.144 0.000 0.583 57 V CB 0.341 32.255 31.823 0.151 0.000 1.526 57 V HN 0.601 nan 8.190 nan 0.000 0.370 58 A N 0.332 123.284 122.820 0.220 0.000 3.056 58 A HA 0.764 5.084 4.320 -0.000 0.000 0.274 58 A C 0.698 178.496 177.584 0.356 0.000 1.661 58 A CA 0.587 52.792 52.037 0.279 0.000 1.363 58 A CB -1.472 17.660 19.000 0.221 0.000 1.139 58 A HN 2.425 nan 8.150 nan 0.000 0.598 59 G N -0.846 108.174 108.800 0.368 0.000 2.318 59 G HA2 0.250 4.210 3.960 -0.000 0.000 0.367 59 G HA3 0.250 4.210 3.960 -0.000 0.000 0.367 59 G C -1.069 173.857 174.900 0.044 0.000 1.260 59 G CA -0.280 44.827 45.100 0.012 0.000 1.055 59 G HN 1.215 nan 8.290 nan 0.000 0.484 60 V N 1.098 120.899 119.914 -0.188 0.000 2.623 60 V HA 0.575 4.695 4.120 -0.000 0.000 0.304 60 V C -0.801 175.125 176.094 -0.280 0.000 1.054 60 V CA -1.294 60.876 62.300 -0.217 0.000 0.882 60 V CB 1.891 33.521 31.823 -0.322 0.000 1.002 60 V HN 0.687 nan 8.190 nan 0.000 0.424 61 N N 2.754 121.298 118.700 -0.261 0.000 2.426 61 N HA 0.497 5.237 4.740 -0.000 0.000 0.275 61 N C -1.283 173.798 175.510 -0.716 0.000 1.019 61 N CA -0.237 52.595 53.050 -0.363 0.000 0.941 61 N CB 1.583 39.879 38.487 -0.318 0.000 1.123 61 N HN 0.578 nan 8.380 nan 0.000 0.486 62 Y N 1.570 121.614 120.300 -0.426 0.000 2.330 62 Y HA 0.407 4.957 4.550 -0.000 0.000 0.336 62 Y C -0.244 175.358 175.900 -0.496 0.000 1.036 62 Y CA -0.613 57.298 58.100 -0.315 0.000 1.125 62 Y CB 0.818 39.210 38.460 -0.113 0.000 1.194 62 Y HN 0.320 nan 8.280 nan 0.000 0.469 63 F N 4.345 124.425 119.950 0.217 0.000 2.403 63 F HA 0.546 5.073 4.527 -0.000 0.000 0.355 63 F C -0.732 175.153 175.800 0.141 0.000 1.119 63 F CA -0.780 57.310 58.000 0.149 0.000 1.007 63 F CB 0.743 39.797 39.000 0.090 0.000 1.194 63 F HN 0.143 nan 8.300 nan 0.000 0.443 64 L N 3.973 125.347 121.223 0.252 0.000 2.381 64 L HA 0.529 4.868 4.340 -0.000 0.000 0.274 64 L C -1.099 175.772 176.870 0.002 0.000 0.988 64 L CA -0.796 54.147 54.840 0.171 0.000 0.824 64 L CB 2.018 44.219 42.059 0.236 0.000 1.263 64 L HN 0.429 nan 8.230 nan 0.000 0.410 65 D N 3.628 124.023 120.400 -0.008 0.000 2.344 65 D HA 0.543 5.182 4.640 -0.000 0.000 0.239 65 D C -0.399 175.864 176.300 -0.063 0.000 1.064 65 D CA -0.046 53.873 54.000 -0.135 0.000 0.829 65 D CB 2.880 43.746 40.800 0.111 0.000 1.129 65 D HN 0.291 nan 8.370 nan 0.000 0.506 66 V N -0.808 118.964 119.914 -0.237 0.000 3.181 66 V HA 0.618 4.738 4.120 -0.000 0.000 0.308 66 V C -0.753 175.317 176.094 -0.040 0.000 1.214 66 V CA -1.007 61.253 62.300 -0.066 0.000 1.053 66 V CB 2.612 34.418 31.823 -0.029 0.000 1.069 66 V HN 0.291 nan 8.190 nan 0.000 0.441 67 E N 1.716 121.930 120.200 0.023 0.000 2.158 67 E HA 0.638 4.988 4.350 -0.000 0.000 0.271 67 E C -1.312 175.248 176.600 -0.067 0.000 0.911 67 E CA -0.536 55.871 56.400 0.012 0.000 0.767 67 E CB 2.182 31.890 29.700 0.013 0.000 1.120 67 E HN 0.597 nan 8.360 nan 0.000 0.405 68 L N 2.933 124.099 121.223 -0.094 0.000 2.317 68 L HA 0.541 4.881 4.340 -0.000 0.000 0.281 68 L C -0.716 176.099 176.870 -0.090 0.000 1.024 68 L CA -0.794 53.985 54.840 -0.102 0.000 0.810 68 L CB 1.437 43.375 42.059 -0.202 0.000 1.240 68 L HN 0.615 nan 8.230 nan 0.000 0.427 69 C N 2.059 121.321 119.300 -0.064 0.000 2.698 69 C HA 0.461 4.921 4.460 -0.000 0.000 0.309 69 C C 0.180 175.301 174.990 0.218 0.000 1.186 69 C CA -1.048 57.955 59.018 -0.024 0.000 1.474 69 C CB 2.321 29.890 27.740 -0.286 0.000 2.020 69 C HN 0.783 nan 8.230 nan 0.000 0.474 70 R N 1.269 121.901 120.500 0.220 0.000 2.643 70 R HA 0.465 4.805 4.340 -0.000 0.000 0.270 70 R C 0.560 177.104 176.300 0.405 0.000 1.061 70 R CA 0.281 56.558 56.100 0.294 0.000 1.107 70 R CB 0.636 31.057 30.300 0.201 0.000 0.999 70 R HN 0.901 nan 8.270 nan 0.000 0.460 71 T N -2.759 111.983 114.554 0.313 0.000 2.927 71 T HA 0.176 4.526 4.350 -0.000 0.000 0.286 71 T C 1.275 175.996 174.700 0.035 0.000 1.040 71 T CA -0.563 61.609 62.100 0.121 0.000 1.010 71 T CB 1.684 70.569 68.868 0.028 0.000 1.177 71 T HN 0.644 nan 8.240 nan 0.000 0.546 72 T N -2.079 112.387 114.554 -0.146 0.000 3.088 72 T HA 0.110 4.460 4.350 -0.000 0.000 0.259 72 T C 0.959 175.759 174.700 0.166 0.000 1.122 72 T CA -0.168 61.867 62.100 -0.109 0.000 1.095 72 T CB -0.999 67.745 68.868 -0.207 0.000 0.930 72 T HN 0.662 nan 8.240 nan 0.000 0.508 73 c N 4.213 122.916 118.600 0.171 0.000 2.632 73 c HA 0.502 5.072 4.570 -0.000 0.000 0.415 73 c C 1.484 175.731 174.090 0.261 0.000 1.332 73 c CA -0.929 55.515 56.329 0.192 0.000 1.874 73 c CB -0.349 42.252 42.510 0.152 0.000 2.596 73 c HN 0.680 nan 8.230 nan 0.000 0.590 74 T N 0.996 115.595 114.554 0.074 0.000 2.868 74 T HA 0.212 4.562 4.350 -0.000 0.000 0.292 74 T C 0.885 175.417 174.700 -0.281 0.000 1.028 74 T CA -0.538 61.401 62.100 -0.267 0.000 1.059 74 T CB 0.839 69.481 68.868 -0.377 0.000 0.991 74 T HN 0.685 nan 8.240 nan 0.000 0.531 75 K N 0.438 120.562 120.400 -0.460 0.000 2.147 75 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 75 K C 2.591 178.997 176.600 -0.324 0.000 1.049 75 K CA 1.816 57.689 56.287 -0.689 0.000 0.936 75 K CB -0.520 31.642 32.500 -0.563 0.000 0.722 75 K HN 0.889 nan 8.250 nan 0.000 0.446 76 T N -0.143 114.286 114.554 -0.209 0.000 2.777 76 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 76 T C 0.856 175.522 174.700 -0.057 0.000 1.040 76 T CA 0.584 62.615 62.100 -0.114 0.000 1.141 76 T CB -0.348 68.456 68.868 -0.105 0.000 0.868 76 T HN 0.247 nan 8.240 nan 0.000 0.444 77 Q N 1.993 121.764 119.800 -0.048 0.000 2.259 77 Q HA 0.564 4.903 4.340 -0.000 0.000 0.246 77 Q C -3.028 172.984 176.000 0.021 0.000 0.920 77 Q CA -2.464 53.332 55.803 -0.012 0.000 0.895 77 Q CB -0.248 28.483 28.738 -0.012 0.000 1.220 77 Q HN 0.069 nan 8.270 nan 0.000 0.439 78 P HA 0.063 nan 4.420 nan 0.000 0.268 78 P C -0.913 176.404 177.300 0.028 0.000 1.205 78 P CA -0.014 63.101 63.100 0.025 0.000 0.771 78 P CB 0.580 32.286 31.700 0.010 0.000 0.858 83 c N 5.118 123.629 118.600 -0.148 0.000 2.155 83 c HA 0.169 4.739 4.570 -0.000 0.000 0.396 83 c C -1.931 171.987 174.090 -0.285 0.000 1.545 83 c CA -0.624 55.614 56.329 -0.151 0.000 1.442 83 c CB -0.535 41.928 42.510 -0.079 0.000 2.553 83 c HN 0.296 nan 8.230 nan 0.000 0.598 84 P HA 0.321 nan 4.420 nan 0.000 0.281 84 P C -0.691 176.424 177.300 -0.308 0.000 1.249 84 P CA -0.368 62.544 63.100 -0.313 0.000 0.810 84 P CB 0.580 32.176 31.700 -0.172 0.000 1.008 85 F N 0.688 120.599 119.950 -0.065 0.000 2.443 85 F HA 0.145 4.672 4.527 -0.000 0.000 0.353 85 F C 1.845 177.592 175.800 -0.089 0.000 1.101 85 F CA 0.141 58.112 58.000 -0.048 0.000 1.226 85 F CB -0.412 38.586 39.000 -0.003 0.000 1.140 85 F HN 0.261 nan 8.300 nan 0.000 0.557 86 H N 3.862 123.025 119.070 0.155 0.000 3.064 86 H HA -0.064 4.492 4.556 -0.000 0.000 0.329 86 H C 0.851 176.201 175.328 0.036 0.000 1.020 86 H CA 0.825 56.894 56.048 0.035 0.000 1.402 86 H CB 0.803 30.533 29.762 -0.052 0.000 1.379 86 H HN 0.626 nan 8.280 nan 0.000 0.594 87 D N 2.476 122.956 120.400 0.133 0.000 2.213 87 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 87 D C 0.035 176.379 176.300 0.073 0.000 0.961 87 D CA 0.457 54.510 54.000 0.088 0.000 0.853 87 D CB 0.135 40.974 40.800 0.065 0.000 0.967 87 D HN 0.491 nan 8.370 nan 0.000 0.496 88 Q N 1.350 121.190 119.800 0.066 0.000 2.293 88 Q HA 0.165 4.505 4.340 -0.000 0.000 0.263 88 Q C -1.788 174.183 176.000 -0.047 0.000 1.002 88 Q CA -1.596 54.228 55.803 0.036 0.000 0.910 88 Q CB 1.610 30.374 28.738 0.044 0.000 1.185 88 Q HN -0.001 nan 8.270 nan 0.000 0.401 89 P HA -0.276 nan 4.420 nan 0.000 0.216 89 P C 1.033 178.326 177.300 -0.012 0.000 1.153 89 P CA 1.490 64.599 63.100 0.015 0.000 0.858 89 P CB -0.062 31.667 31.700 0.050 0.000 0.789 90 H N -0.895 118.154 119.070 -0.034 0.000 2.457 90 H HA -0.040 4.516 4.556 0.000 0.000 0.297 90 H C 1.552 176.823 175.328 -0.096 0.000 1.092 90 H CA 1.097 57.115 56.048 -0.051 0.000 1.309 90 H CB -0.941 28.793 29.762 -0.046 0.000 1.382 90 H HN 0.189 nan 8.280 nan 0.000 0.535 91 L N -0.051 120.721 121.223 -0.752 0.000 2.425 91 L HA 0.068 4.408 4.340 -0.000 0.000 0.215 91 L C 2.809 179.401 176.870 -0.465 0.000 1.065 91 L CA 0.270 54.639 54.840 -0.785 0.000 0.842 91 L CB -0.111 41.185 42.059 -1.272 0.000 1.033 91 L HN 0.130 nan 8.230 nan 0.000 0.474 92 K N 1.577 121.847 120.400 -0.218 0.000 2.026 92 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 92 K C 0.217 176.805 176.600 -0.021 0.000 1.048 92 K CA 0.896 57.173 56.287 -0.017 0.000 0.929 92 K CB 0.117 32.621 32.500 0.007 0.000 0.713 92 K HN 0.113 nan 8.250 nan 0.000 0.439 93 R N 1.348 121.822 120.500 -0.043 0.000 3.188 93 R HA -0.168 4.172 4.340 -0.000 0.000 0.247 93 R C -0.563 175.742 176.300 0.008 0.000 0.918 93 R CA 0.544 56.640 56.100 -0.007 0.000 0.629 93 R CB -1.803 28.500 30.300 0.005 0.000 1.087 93 R HN 0.295 nan 8.270 nan 0.000 0.462 94 K N 1.257 121.651 120.400 -0.010 0.000 2.511 94 K HA 0.220 4.540 4.320 -0.000 0.000 0.280 94 K C -0.081 176.522 176.600 0.005 0.000 1.008 94 K CA 0.742 57.015 56.287 -0.022 0.000 1.050 94 K CB 0.471 32.946 32.500 -0.040 0.000 0.889 94 K HN 0.398 nan 8.250 nan 0.000 0.484 95 A N 4.870 127.690 122.820 0.001 0.000 2.386 95 A HA 0.447 4.766 4.320 -0.000 0.000 0.311 95 A C -1.388 176.224 177.584 0.046 0.000 1.068 95 A CA -0.781 51.269 52.037 0.022 0.000 0.743 95 A CB 0.625 19.624 19.000 -0.002 0.000 1.258 95 A HN 0.777 nan 8.150 nan 0.000 0.429 96 F N 2.058 121.955 119.950 -0.087 0.000 2.420 96 F HA 0.529 5.056 4.527 -0.000 0.000 0.352 96 F C -0.286 175.420 175.800 -0.157 0.000 1.108 96 F CA -0.224 57.706 58.000 -0.116 0.000 1.162 96 F CB 0.609 39.556 39.000 -0.088 0.000 1.118 96 F HN 0.560 nan 8.300 nan 0.000 0.510 97 c N 3.824 121.911 118.600 -0.855 0.000 2.563 97 c HA 0.591 5.161 4.570 -0.000 0.000 0.314 97 c C -0.609 172.722 174.090 -1.266 0.000 1.199 97 c CA -0.698 55.065 56.329 -0.944 0.000 1.564 97 c CB 1.353 43.318 42.510 -0.907 0.000 2.173 97 c HN 0.836 nan 8.230 nan 0.000 0.485 98 S N 1.845 116.968 115.700 -0.962 0.000 2.478 98 S HA 0.780 5.249 4.470 -0.000 0.000 0.312 98 S C -1.045 173.239 174.600 -0.528 0.000 1.094 98 S CA -0.321 57.478 58.200 -0.668 0.000 1.081 98 S CB 0.462 63.461 63.200 -0.336 0.000 1.007 98 S HN 0.483 nan 8.310 nan 0.000 0.475 99 F N 1.833 121.767 119.950 -0.027 0.000 2.480 99 F HA 0.562 5.089 4.527 -0.000 0.000 0.329 99 F C 0.398 176.239 175.800 0.069 0.000 1.091 99 F CA -1.058 56.955 58.000 0.022 0.000 0.972 99 F CB 1.388 40.396 39.000 0.014 0.000 1.150 99 F HN 0.417 nan 8.300 nan 0.000 0.467 100 Q N 2.776 122.734 119.800 0.263 0.000 2.327 100 Q HA 0.671 5.011 4.340 -0.000 0.000 0.270 100 Q C -1.780 174.290 176.000 0.116 0.000 1.022 100 Q CA -0.606 55.265 55.803 0.113 0.000 0.773 100 Q CB 1.425 30.239 28.738 0.127 0.000 1.251 100 Q HN 0.654 nan 8.270 nan 0.000 0.457 101 I N 3.678 124.293 120.570 0.076 0.000 2.406 101 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 101 I C -1.166 175.016 176.117 0.108 0.000 0.999 101 I CA -0.670 60.716 61.300 0.143 0.000 1.124 101 I CB 1.366 39.465 38.000 0.165 0.000 1.289 101 I HN 0.534 nan 8.210 nan 0.000 0.441 102 Y N 6.734 127.008 120.300 -0.043 0.000 2.404 102 Y HA 0.775 5.325 4.550 -0.000 0.000 0.344 102 Y C -0.206 175.614 175.900 -0.135 0.000 0.970 102 Y CA -1.023 57.022 58.100 -0.092 0.000 1.180 102 Y CB 0.756 39.170 38.460 -0.078 0.000 1.138 102 Y HN 0.656 nan 8.280 nan 0.000 0.510 103 A N 5.276 127.734 122.820 -0.604 0.000 2.337 103 A HA 0.746 5.066 4.320 -0.000 0.000 0.329 103 A C -1.505 175.514 177.584 -0.940 0.000 1.146 103 A CA -0.710 50.953 52.037 -0.624 0.000 0.800 103 A CB 1.083 19.926 19.000 -0.261 0.000 1.220 103 A HN 0.554 nan 8.150 nan 0.000 0.472 104 V N 4.505 123.878 119.914 -0.903 0.000 2.276 104 V HA 0.233 4.352 4.120 -0.000 0.000 0.268 104 V C -2.001 173.507 176.094 -0.977 0.000 1.032 104 V CA -0.910 60.713 62.300 -1.128 0.000 0.810 104 V CB 1.040 32.315 31.823 -0.913 0.000 1.060 104 V HN 0.763 nan 8.190 nan 0.000 0.446 105 P HA -0.111 nan 4.420 nan 0.000 0.217 105 P C 1.315 178.492 177.300 -0.205 0.000 1.150 105 P CA 1.275 64.151 63.100 -0.374 0.000 0.832 105 P CB 0.068 31.690 31.700 -0.130 0.000 0.787 106 W N -0.327 120.934 121.300 -0.065 0.000 2.961 106 W HA 0.106 4.766 4.660 -0.000 0.000 0.240 106 W C 1.066 177.558 176.519 -0.045 0.000 1.305 106 W CA 0.146 57.463 57.345 -0.046 0.000 1.465 106 W CB -1.364 28.075 29.460 -0.035 0.000 1.135 106 W HN 0.041 nan 8.180 nan 0.000 0.688 107 Q N 0.546 120.207 119.800 -0.232 0.000 2.189 107 Q HA 0.243 4.583 4.340 -0.000 0.000 0.223 107 Q C 1.511 177.420 176.000 -0.152 0.000 0.828 107 Q CA 0.311 56.027 55.803 -0.146 0.000 0.967 107 Q CB 1.035 29.667 28.738 -0.177 0.000 1.139 107 Q HN 0.343 nan 8.270 nan 0.000 0.497 108 G N 2.606 111.295 108.800 -0.185 0.000 2.198 108 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 108 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 108 G C 0.252 175.031 174.900 -0.201 0.000 1.025 108 G CA 0.823 45.825 45.100 -0.162 0.000 0.769 108 G HN 0.411 nan 8.290 nan 0.000 0.507 109 T N -2.831 111.557 114.554 -0.277 0.000 2.925 109 T HA 0.789 5.139 4.350 -0.000 0.000 0.285 109 T C -0.241 174.223 174.700 -0.394 0.000 1.021 109 T CA -0.343 61.586 62.100 -0.284 0.000 1.042 109 T CB 2.556 71.285 68.868 -0.232 0.000 1.037 109 T HN 0.936 nan 8.240 nan 0.000 0.481 110 M N 2.824 122.166 119.600 -0.430 0.000 2.322 110 M HA 0.482 4.962 4.480 -0.000 0.000 0.285 110 M C -1.410 174.572 176.300 -0.529 0.000 1.119 110 M CA -0.296 54.640 55.300 -0.607 0.000 0.953 110 M CB 2.230 34.270 32.600 -0.932 0.000 1.701 110 M HN 1.092 nan 8.290 nan 0.000 0.479 111 T N 1.689 116.110 114.554 -0.221 0.000 2.900 111 T HA 0.615 4.965 4.350 -0.000 0.000 0.295 111 T C -1.265 173.603 174.700 0.280 0.000 1.044 111 T CA -0.883 61.286 62.100 0.116 0.000 0.995 111 T CB 1.733 70.681 68.868 0.134 0.000 1.072 111 T HN 0.607 nan 8.240 nan 0.000 0.473 112 L N 3.060 124.528 121.223 0.408 0.000 2.283 112 L HA 0.473 4.812 4.340 -0.000 0.000 0.287 112 L C 1.227 178.198 176.870 0.169 0.000 1.073 112 L CA 0.517 55.529 54.840 0.286 0.000 0.822 112 L CB 0.438 42.583 42.059 0.142 0.000 1.186 112 L HN 0.921 nan 8.230 nan 0.000 0.436 113 S N 3.530 119.321 115.700 0.152 0.000 2.377 113 S HA 0.136 4.606 4.470 -0.000 0.000 0.223 113 S C 0.130 174.793 174.600 0.104 0.000 1.030 113 S CA 0.848 59.112 58.200 0.106 0.000 0.970 113 S CB 0.039 63.292 63.200 0.089 0.000 0.830 113 S HN 0.625 nan 8.310 nan 0.000 0.473 114 K N -0.024 120.457 120.400 0.134 0.000 2.532 114 K HA 0.624 4.944 4.320 -0.000 0.000 0.265 114 K C -1.338 175.381 176.600 0.200 0.000 0.948 114 K CA -0.447 55.924 56.287 0.139 0.000 0.842 114 K CB 2.193 34.769 32.500 0.126 0.000 1.392 114 K HN -0.004 nan 8.250 nan 0.000 0.436 115 S N 0.685 116.499 115.700 0.189 0.000 2.603 115 S HA 0.442 4.912 4.470 -0.000 0.000 0.274 115 S C -1.810 172.880 174.600 0.150 0.000 1.168 115 S CA -0.437 57.934 58.200 0.285 0.000 0.963 115 S CB 1.672 65.079 63.200 0.345 0.000 1.078 115 S HN 0.560 nan 8.310 nan 0.000 0.477 116 T N 3.962 118.539 114.554 0.038 0.000 3.031 116 T HA 0.591 4.941 4.350 -0.000 0.000 0.305 116 T C -1.233 173.412 174.700 -0.092 0.000 0.985 116 T CA -0.207 61.892 62.100 -0.001 0.000 1.008 116 T CB 0.095 68.960 68.868 -0.005 0.000 1.005 116 T HN 0.691 nan 8.240 nan 0.000 0.444 117 c N 5.742 124.338 118.600 -0.006 0.000 2.408 117 c HA 0.818 5.388 4.570 -0.000 0.000 0.321 117 c C -0.428 173.680 174.090 0.030 0.000 1.245 117 c CA -0.693 55.620 56.329 -0.027 0.000 1.523 117 c CB 1.038 43.597 42.510 0.081 0.000 2.178 117 c HN 0.954 nan 8.230 nan 0.000 0.488 118 Q N 1.448 121.268 119.800 0.034 0.000 2.389 118 Q HA 0.614 4.954 4.340 -0.000 0.000 0.277 118 Q C -1.777 174.268 176.000 0.076 0.000 1.082 118 Q CA -0.653 55.190 55.803 0.066 0.000 0.810 118 Q CB 1.745 30.528 28.738 0.075 0.000 1.374 118 Q HN 0.499 nan 8.270 nan 0.000 0.422 119 D N 0.985 121.423 120.400 0.062 0.000 2.354 119 D HA 0.443 5.083 4.640 -0.000 0.000 0.247 119 D C 0.217 176.544 176.300 0.044 0.000 1.138 119 D CA -0.004 54.027 54.000 0.052 0.000 0.958 119 D CB 0.968 41.795 40.800 0.044 0.000 1.144 119 D HN 0.722 nan 8.370 nan 0.000 0.458 120 A N 0.000 122.837 122.820 0.029 0.000 2.254 120 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 120 A CA 0.000 52.043 52.037 0.010 0.000 0.836 120 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486