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 3h0g_1_I DATA FIRST_RESID 3 DATA SEQUENCE NFQYCIECNN MLYPREDKVD RVLRLACRNC DYSEIAATSK VYRHELQSSN DATA SEQUENCE VENTTVSHDA STDPTLPRSD KECPRCHQHE AVFYQTHSRR GDTMMTLIYV DATA SEQUENCE CVHCGFAFEE Q 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.443 175.510 -0.111 0.000 1.280 3 N CA 0.000 52.933 53.050 -0.195 0.000 0.885 3 N CB 0.000 38.428 38.487 -0.099 0.000 1.341 4 F N 2.031 121.953 119.950 -0.046 0.000 2.519 4 F HA 0.172 4.699 4.527 0.000 0.000 0.375 4 F C 1.302 177.006 175.800 -0.160 0.000 1.084 4 F CA 0.277 58.227 58.000 -0.084 0.000 1.147 4 F CB -0.051 38.894 39.000 -0.091 0.000 1.088 4 F HN 0.380 nan 8.300 nan 0.000 0.555 5 Q N 2.008 121.830 119.800 0.037 0.000 3.182 5 Q HA 0.425 4.765 4.340 0.000 0.000 0.212 5 Q C 0.017 175.836 176.000 -0.302 0.000 1.099 5 Q CA -0.678 55.013 55.803 -0.186 0.000 0.680 5 Q CB 0.868 29.619 28.738 0.020 0.000 3.554 5 Q HN 0.503 nan 8.270 nan 0.000 0.361 6 Y N -0.426 119.899 120.300 0.042 0.000 2.662 6 Y HA 0.421 4.971 4.550 0.000 0.000 0.205 6 Y C 0.471 176.376 175.900 0.008 0.000 0.979 6 Y CA -0.083 58.025 58.100 0.013 0.000 1.320 6 Y CB 0.222 38.672 38.460 -0.016 0.000 1.075 6 Y HN 0.770 nan 8.280 nan 0.000 0.472 7 C N -1.084 118.294 119.300 0.130 0.000 2.268 7 C HA 0.233 4.693 4.460 0.000 0.000 0.282 7 C C -0.577 174.223 174.990 -0.317 0.000 1.115 7 C CA -2.245 56.636 59.018 -0.227 0.000 1.032 7 C CB -1.390 26.167 27.740 -0.305 0.000 1.232 7 C HN 0.552 nan 8.230 nan 0.000 0.575 8 I N 2.706 122.980 120.570 -0.494 0.000 3.494 8 I HA 0.297 4.467 4.170 0.000 0.000 0.266 8 I C 1.600 177.568 176.117 -0.247 0.000 1.264 8 I CA 1.605 62.727 61.300 -0.296 0.000 1.230 8 I CB 0.058 37.917 38.000 -0.235 0.000 1.420 8 I HN 1.047 nan 8.210 nan 0.000 0.675 9 E N -0.282 119.840 120.200 -0.130 0.000 3.957 9 E HA -0.288 4.063 4.350 0.000 0.000 0.188 9 E C 0.288 176.857 176.600 -0.051 0.000 1.164 9 E CA 1.573 57.931 56.400 -0.070 0.000 2.370 9 E CB -0.991 28.679 29.700 -0.050 0.000 1.771 9 E HN 0.805 nan 8.360 nan 0.000 0.420 10 C N 1.812 121.085 119.300 -0.045 0.000 3.276 10 C HA 0.490 4.950 4.460 0.000 0.000 0.226 10 C C -0.126 174.854 174.990 -0.017 0.000 1.502 10 C CA -1.239 57.766 59.018 -0.021 0.000 1.488 10 C CB -0.914 26.831 27.740 0.008 0.000 2.014 10 C HN 0.298 nan 8.230 nan 0.000 0.492 11 N N 3.985 122.654 118.700 -0.051 0.000 1.801 11 N HA -0.130 4.610 4.740 0.000 0.000 0.315 11 N C -0.141 175.386 175.510 0.028 0.000 1.326 11 N CA 1.515 54.534 53.050 -0.052 0.000 0.840 11 N CB -0.145 38.237 38.487 -0.175 0.000 1.126 11 N HN 0.950 nan 8.380 nan 0.000 0.499 12 N N 0.953 119.747 118.700 0.155 0.000 3.039 12 N HA 0.348 5.088 4.740 0.000 0.000 0.257 12 N C -0.742 174.901 175.510 0.221 0.000 1.497 12 N CA -0.688 52.477 53.050 0.192 0.000 0.861 12 N CB 0.492 39.048 38.487 0.115 0.000 1.479 12 N HN 0.017 nan 8.380 nan 0.000 0.547 13 M N 0.904 120.562 119.600 0.096 0.000 2.245 13 M HA 0.217 4.698 4.480 0.000 0.000 0.312 13 M C -0.493 175.727 176.300 -0.132 0.000 1.070 13 M CA 0.431 55.668 55.300 -0.104 0.000 1.162 13 M CB -0.572 31.889 32.600 -0.230 0.000 1.448 13 M HN 0.404 nan 8.290 nan 0.000 0.446 14 L N 2.600 123.661 121.223 -0.271 0.000 2.343 14 L HA 0.376 4.716 4.340 0.000 0.000 0.278 14 L C -1.124 175.512 176.870 -0.389 0.000 0.996 14 L CA -0.603 54.133 54.840 -0.172 0.000 0.831 14 L CB 1.077 43.113 42.059 -0.039 0.000 1.232 14 L HN 0.508 nan 8.230 nan 0.000 0.413 15 Y N 3.928 124.138 120.300 -0.151 0.000 2.335 15 Y HA 0.388 4.938 4.550 0.000 0.000 0.323 15 Y C -1.852 173.920 175.900 -0.213 0.000 1.224 15 Y CA -2.039 55.931 58.100 -0.216 0.000 1.241 15 Y CB 0.863 39.249 38.460 -0.123 0.000 1.235 15 Y HN 0.368 nan 8.280 nan 0.000 0.492 16 P HA 0.343 nan 4.420 nan 0.000 0.277 16 P C -1.147 176.177 177.300 0.040 0.000 1.240 16 P CA -0.520 62.562 63.100 -0.029 0.000 0.798 16 P CB 1.194 32.873 31.700 -0.035 0.000 0.979 17 R N 0.697 121.232 120.500 0.058 0.000 2.603 17 R HA 0.178 4.518 4.340 0.000 0.000 0.280 17 R C -0.482 175.842 176.300 0.039 0.000 1.185 17 R CA -0.381 55.742 56.100 0.037 0.000 1.039 17 R CB 1.490 31.804 30.300 0.025 0.000 1.247 17 R HN 0.485 nan 8.270 nan 0.000 0.413 18 E N 1.497 121.716 120.200 0.031 0.000 2.374 18 E HA 0.072 4.422 4.350 0.000 0.000 0.260 18 E C -0.436 176.173 176.600 0.016 0.000 1.101 18 E CA -0.365 56.052 56.400 0.028 0.000 0.907 18 E CB 0.765 30.479 29.700 0.024 0.000 1.014 18 E HN 0.338 nan 8.360 nan 0.000 0.427 19 D N 1.777 122.185 120.400 0.013 0.000 3.058 19 D HA 0.022 4.662 4.640 0.000 0.000 0.272 19 D C 0.367 176.670 176.300 0.004 0.000 1.350 19 D CA -0.170 53.833 54.000 0.006 0.000 0.863 19 D CB 0.231 41.033 40.800 0.004 0.000 1.064 19 D HN 0.350 nan 8.370 nan 0.000 0.488 20 K N -0.723 119.680 120.400 0.005 0.000 2.551 20 K HA -0.355 3.965 4.320 0.000 0.000 0.219 20 K C 1.598 178.199 176.600 0.002 0.000 0.676 20 K CA 1.719 58.008 56.287 0.004 0.000 0.864 20 K CB -1.732 30.769 32.500 0.001 0.000 0.310 20 K HN -0.022 nan 8.250 nan 0.000 1.031 21 V N 1.368 121.282 119.914 0.000 0.000 2.277 21 V HA -0.427 3.693 4.120 0.000 0.000 0.255 21 V C 2.437 178.532 176.094 0.001 0.000 1.059 21 V CA 2.680 64.980 62.300 -0.000 0.000 1.096 21 V CB -0.995 30.827 31.823 -0.001 0.000 0.741 21 V HN 0.664 nan 8.190 nan 0.000 0.476 22 D N -0.763 119.637 120.400 0.000 0.000 2.084 22 D HA -0.139 4.501 4.640 0.000 0.000 0.194 22 D C 1.350 177.652 176.300 0.003 0.000 0.990 22 D CA 1.372 55.372 54.000 0.001 0.000 0.826 22 D CB -0.067 40.733 40.800 -0.000 0.000 0.971 22 D HN 0.510 nan 8.370 nan 0.000 0.453 23 R N -1.231 119.271 120.500 0.004 0.000 2.883 23 R HA -0.082 4.258 4.340 0.000 0.000 0.272 23 R C -1.554 174.751 176.300 0.008 0.000 1.043 23 R CA -0.149 55.955 56.100 0.006 0.000 0.665 23 R CB -1.547 28.756 30.300 0.005 0.000 1.382 23 R HN 0.069 nan 8.270 nan 0.000 0.376 24 V N 0.978 120.898 119.914 0.010 0.000 3.258 24 V HA 0.422 4.542 4.120 0.000 0.000 0.299 24 V C 0.355 176.460 176.094 0.019 0.000 1.376 24 V CA -0.990 61.317 62.300 0.012 0.000 1.063 24 V CB 2.640 34.467 31.823 0.007 0.000 1.103 24 V HN 0.186 nan 8.190 nan 0.000 0.451 25 L N 2.062 123.298 121.223 0.023 0.000 2.472 25 L HA 0.551 4.891 4.340 0.000 0.000 0.260 25 L C 0.109 177.001 176.870 0.036 0.000 1.209 25 L CA -0.024 54.839 54.840 0.039 0.000 0.817 25 L CB 0.520 42.602 42.059 0.038 0.000 1.106 25 L HN 0.593 nan 8.230 nan 0.000 0.479 26 R N 2.162 122.697 120.500 0.057 0.000 4.264 26 R HA 0.308 4.648 4.340 0.000 0.000 0.269 26 R C -1.621 174.720 176.300 0.068 0.000 1.051 26 R CA -0.441 55.683 56.100 0.039 0.000 1.332 26 R CB 0.963 31.268 30.300 0.009 0.000 1.251 26 R HN 0.484 nan 8.270 nan 0.000 0.538 27 L N 1.945 123.217 121.223 0.082 0.000 2.416 27 L HA 0.909 5.249 4.340 0.000 0.000 0.262 27 L C 0.509 177.412 176.870 0.055 0.000 1.093 27 L CA -0.490 54.418 54.840 0.112 0.000 0.801 27 L CB 1.560 43.738 42.059 0.199 0.000 1.191 27 L HN 0.808 nan 8.230 nan 0.000 0.459 28 A N 0.250 123.121 122.820 0.084 0.000 2.536 28 A HA 0.624 4.945 4.320 0.000 0.000 0.293 28 A C -1.672 176.016 177.584 0.173 0.000 1.119 28 A CA -0.528 51.571 52.037 0.103 0.000 0.654 28 A CB 1.162 20.196 19.000 0.056 0.000 1.291 28 A HN 0.761 nan 8.150 nan 0.000 0.439 29 C N -0.633 118.787 119.300 0.199 0.000 2.667 29 C HA 0.793 5.253 4.460 0.000 0.000 0.323 29 C C 1.269 176.383 174.990 0.206 0.000 1.214 29 C CA -0.456 58.708 59.018 0.244 0.000 1.721 29 C CB 1.471 29.334 27.740 0.205 0.000 2.275 29 C HN 0.961 nan 8.230 nan 0.000 0.491 30 R N 1.217 121.865 120.500 0.246 0.000 2.317 30 R HA 0.075 4.415 4.340 0.000 0.000 0.208 30 R C 1.406 177.749 176.300 0.071 0.000 0.914 30 R CA 0.398 56.540 56.100 0.071 0.000 1.060 30 R CB -0.109 30.155 30.300 -0.059 0.000 1.015 30 R HN 0.800 nan 8.270 nan 0.000 0.498 31 N N 0.047 118.811 118.700 0.107 0.000 2.176 31 N HA -0.078 4.662 4.740 0.000 0.000 0.187 31 N C 1.248 176.796 175.510 0.065 0.000 1.043 31 N CA 1.469 54.565 53.050 0.078 0.000 0.851 31 N CB -0.061 38.476 38.487 0.083 0.000 1.018 31 N HN 0.249 nan 8.380 nan 0.000 0.436 32 C N -1.899 117.451 119.300 0.083 0.000 2.144 32 C HA 0.582 5.043 4.460 0.000 0.000 0.072 32 C C 1.054 176.094 174.990 0.083 0.000 2.481 32 C CA -0.121 58.944 59.018 0.078 0.000 1.786 32 C CB 0.056 27.851 27.740 0.091 0.000 2.654 32 C HN 0.296 nan 8.230 nan 0.000 0.295 33 D N -2.309 118.155 120.400 0.108 0.000 2.266 33 D HA 0.163 4.803 4.640 0.000 0.000 0.304 33 D C -0.059 176.308 176.300 0.111 0.000 1.080 33 D CA -0.119 53.933 54.000 0.086 0.000 0.850 33 D CB -0.438 40.396 40.800 0.058 0.000 1.515 33 D HN 0.586 nan 8.370 nan 0.000 0.531 34 Y N 3.333 123.655 120.300 0.037 0.000 3.214 34 Y HA -0.057 4.493 4.550 0.000 0.000 0.351 34 Y C 0.078 176.005 175.900 0.044 0.000 1.262 34 Y CA 0.228 58.352 58.100 0.041 0.000 1.541 34 Y CB 0.388 38.876 38.460 0.047 0.000 1.211 34 Y HN -0.104 nan 8.280 nan 0.000 0.637 35 S N 4.835 120.050 115.700 -0.809 0.000 2.614 35 S HA 0.343 4.813 4.470 0.000 0.000 0.259 35 S C -1.193 173.004 174.600 -0.672 0.000 1.118 35 S CA -0.980 56.888 58.200 -0.554 0.000 1.065 35 S CB 1.155 64.221 63.200 -0.224 0.000 1.121 35 S HN 0.818 nan 8.310 nan 0.000 0.458 36 E N 3.315 123.178 120.200 -0.562 0.000 2.222 36 E HA 0.615 4.965 4.350 0.000 0.000 0.267 36 E C -0.303 176.253 176.600 -0.073 0.000 0.963 36 E CA -1.073 55.174 56.400 -0.255 0.000 0.837 36 E CB 1.107 30.805 29.700 -0.004 0.000 1.183 36 E HN 0.721 nan 8.360 nan 0.000 0.403 37 I N 1.991 122.545 120.570 -0.028 0.000 3.060 37 I HA 0.108 4.278 4.170 0.000 0.000 0.285 37 I C 0.744 176.878 176.117 0.028 0.000 1.190 37 I CA -0.159 61.141 61.300 0.000 0.000 1.363 37 I CB 0.793 38.794 38.000 0.002 0.000 1.396 37 I HN 0.616 nan 8.210 nan 0.000 0.607 38 A N 3.117 125.954 122.820 0.028 0.000 2.296 38 A HA 0.564 4.884 4.320 0.000 0.000 0.264 38 A C 0.699 178.283 177.584 0.001 0.000 1.097 38 A CA 0.391 52.443 52.037 0.026 0.000 0.811 38 A CB 0.413 19.427 19.000 0.024 0.000 1.072 38 A HN 0.896 nan 8.150 nan 0.000 0.495 39 A N -0.924 121.878 122.820 -0.031 0.000 2.287 39 A HA 0.532 4.852 4.320 0.000 0.000 0.214 39 A C 0.682 178.234 177.584 -0.053 0.000 1.228 39 A CA 1.354 53.369 52.037 -0.038 0.000 0.939 39 A CB -0.021 18.952 19.000 -0.046 0.000 0.992 39 A HN 1.934 nan 8.150 nan 0.000 0.502 40 T N -3.940 110.569 114.554 -0.074 0.000 2.907 40 T HA 0.330 4.680 4.350 0.000 0.000 0.344 40 T C 0.697 175.356 174.700 -0.069 0.000 1.675 40 T CA 0.325 62.383 62.100 -0.070 0.000 1.076 40 T CB 0.710 69.526 68.868 -0.086 0.000 1.483 40 T HN 0.608 nan 8.240 nan 0.000 0.487 41 S N 0.808 116.482 115.700 -0.043 0.000 2.399 41 S HA -0.034 4.436 4.470 0.000 0.000 0.231 41 S C 0.779 175.359 174.600 -0.033 0.000 1.022 41 S CA 0.490 58.675 58.200 -0.025 0.000 0.983 41 S CB -0.811 62.382 63.200 -0.013 0.000 0.803 41 S HN 0.834 nan 8.310 nan 0.000 0.480 42 K N 0.325 120.689 120.400 -0.060 0.000 2.397 42 K HA 0.287 4.608 4.320 0.000 0.000 0.265 42 K C 0.324 176.862 176.600 -0.103 0.000 0.982 42 K CA 0.226 56.472 56.287 -0.068 0.000 0.931 42 K CB 0.691 33.136 32.500 -0.090 0.000 0.943 42 K HN 0.092 nan 8.250 nan 0.000 0.501 43 V N 0.074 119.972 119.914 -0.026 0.000 4.178 43 V HA 0.076 4.196 4.120 0.000 0.000 0.173 43 V C -0.973 175.245 176.094 0.208 0.000 1.265 43 V CA -0.091 62.251 62.300 0.071 0.000 1.269 43 V CB 0.047 32.025 31.823 0.257 0.000 1.466 43 V HN 0.752 nan 8.190 nan 0.000 0.573 44 Y N 1.639 122.002 120.300 0.105 0.000 2.499 44 Y HA 0.793 5.343 4.550 0.000 0.000 0.347 44 Y C -0.451 175.489 175.900 0.065 0.000 0.987 44 Y CA -1.068 57.094 58.100 0.104 0.000 1.044 44 Y CB 1.588 40.119 38.460 0.118 0.000 1.245 44 Y HN 0.194 nan 8.280 nan 0.000 0.461 45 R N 2.970 122.914 120.500 -0.927 0.000 2.750 45 R HA 0.276 4.616 4.340 0.000 0.000 0.281 45 R C -0.595 175.134 176.300 -0.952 0.000 0.972 45 R CA -0.551 55.095 56.100 -0.756 0.000 0.912 45 R CB 1.187 31.299 30.300 -0.314 0.000 1.187 45 R HN 0.976 nan 8.270 nan 0.000 0.464 46 H N 1.736 120.461 119.070 -0.575 0.000 2.312 46 H HA 0.287 4.844 4.556 0.000 0.000 0.327 46 H C -0.667 174.580 175.328 -0.136 0.000 1.111 46 H CA 1.563 57.461 56.048 -0.251 0.000 1.578 46 H CB 0.464 30.192 29.762 -0.057 0.000 1.494 46 H HN 0.593 nan 8.280 nan 0.000 0.583 47 E N -0.800 119.294 120.200 -0.176 0.000 7.468 47 E HA -0.167 4.183 4.350 0.000 0.000 0.282 47 E C -0.354 176.053 176.600 -0.321 0.000 0.816 47 E CA 0.583 56.861 56.400 -0.203 0.000 1.479 47 E CB -0.670 28.937 29.700 -0.155 0.000 0.915 47 E HN 0.399 nan 8.360 nan 0.000 0.264 48 L N 3.312 124.408 121.223 -0.212 0.000 2.558 48 L HA 0.111 4.451 4.340 0.000 0.000 0.225 48 L C 0.201 177.000 176.870 -0.118 0.000 1.128 48 L CA 1.660 56.392 54.840 -0.180 0.000 0.868 48 L CB 0.083 42.090 42.059 -0.086 0.000 1.006 48 L HN 0.644 nan 8.230 nan 0.000 0.454 49 Q N -0.843 118.894 119.800 -0.104 0.000 2.990 49 Q HA -0.064 4.277 4.340 0.000 0.000 0.184 49 Q C -0.310 175.656 176.000 -0.058 0.000 0.947 49 Q CA 0.712 56.469 55.803 -0.075 0.000 0.923 49 Q CB -1.298 27.399 28.738 -0.067 0.000 0.748 49 Q HN 0.424 nan 8.270 nan 0.000 0.462 50 S N 1.306 116.974 115.700 -0.052 0.000 3.088 50 S HA 0.621 5.091 4.470 0.000 0.000 0.249 50 S C 0.275 174.851 174.600 -0.040 0.000 0.877 50 S CA 0.823 58.997 58.200 -0.043 0.000 1.184 50 S CB -0.022 63.154 63.200 -0.041 0.000 1.170 50 S HN 2.014 nan 8.310 nan 0.000 0.603 51 S N 1.459 117.134 115.700 -0.041 0.000 4.208 51 S HA 0.178 4.648 4.470 0.000 0.000 0.251 51 S C -0.716 173.863 174.600 -0.034 0.000 1.171 51 S CA 0.525 58.703 58.200 -0.037 0.000 1.805 51 S CB -0.757 62.422 63.200 -0.035 0.000 1.477 51 S HN 1.738 nan 8.310 nan 0.000 0.271 52 N N 0.171 118.853 118.700 -0.030 0.000 3.643 52 N HA -0.062 4.678 4.740 0.000 0.000 0.249 52 N C 0.074 175.574 175.510 -0.017 0.000 1.141 52 N CA 0.978 54.013 53.050 -0.025 0.000 0.792 52 N CB -1.876 36.596 38.487 -0.026 0.000 1.216 52 N HN 1.343 nan 8.380 nan 0.000 0.564 53 V N -1.796 118.107 119.914 -0.018 0.000 3.273 53 V HA 0.237 4.358 4.120 0.000 0.000 0.208 53 V C 1.555 177.639 176.094 -0.018 0.000 1.464 53 V CA 0.950 63.243 62.300 -0.012 0.000 1.270 53 V CB -0.392 31.427 31.823 -0.008 0.000 1.161 53 V HN 0.517 nan 8.190 nan 0.000 0.512 54 E N 1.698 121.882 120.200 -0.026 0.000 4.109 54 E HA -0.462 3.888 4.350 0.000 0.000 0.206 54 E C 1.022 177.600 176.600 -0.037 0.000 1.281 54 E CA 2.897 59.278 56.400 -0.032 0.000 2.179 54 E CB -1.329 28.355 29.700 -0.027 0.000 1.884 54 E HN 0.706 nan 8.360 nan 0.000 0.280 55 N N -0.894 117.788 118.700 -0.030 0.000 2.171 55 N HA 0.054 4.795 4.740 0.000 0.000 0.212 55 N C -0.689 174.812 175.510 -0.016 0.000 1.184 55 N CA 0.565 53.594 53.050 -0.035 0.000 0.888 55 N CB 1.222 39.687 38.487 -0.037 0.000 1.038 55 N HN 0.341 nan 8.380 nan 0.000 0.517 56 T N 1.751 116.304 114.554 -0.003 0.000 3.293 56 T HA -0.264 4.086 4.350 0.000 0.000 0.405 56 T C 0.257 174.968 174.700 0.019 0.000 0.771 56 T CA 0.869 62.980 62.100 0.017 0.000 2.106 56 T CB -2.100 66.795 68.868 0.046 0.000 1.671 56 T HN 0.414 nan 8.240 nan 0.000 0.595 57 T N 0.212 114.766 114.554 -0.001 0.000 2.718 57 T HA 0.163 4.513 4.350 0.000 0.000 0.265 57 T C 0.488 175.192 174.700 0.005 0.000 1.014 57 T CA 0.455 62.548 62.100 -0.012 0.000 1.172 57 T CB 0.578 69.435 68.868 -0.018 0.000 1.007 57 T HN 1.116 nan 8.240 nan 0.000 0.500 58 V N 3.919 123.838 119.914 0.008 0.000 5.065 58 V HA 0.248 4.368 4.120 0.000 0.000 0.803 58 V C 0.834 176.933 176.094 0.008 0.000 2.303 58 V CA 0.359 62.645 62.300 -0.023 0.000 3.820 58 V CB -0.537 31.214 31.823 -0.119 0.000 0.818 58 V HN 1.208 nan 8.190 nan 0.000 0.654 59 S N 0.484 116.203 115.700 0.033 0.000 3.023 59 S HA -0.302 4.168 4.470 0.000 0.000 0.318 59 S C 1.178 175.823 174.600 0.075 0.000 1.285 59 S CA 1.675 59.882 58.200 0.011 0.000 1.050 59 S CB -1.048 62.193 63.200 0.068 0.000 1.161 59 S HN 0.941 nan 8.310 nan 0.000 0.702 60 H N 1.758 120.819 119.070 -0.015 0.000 2.562 60 H HA -0.025 4.531 4.556 0.000 0.000 0.289 60 H C 0.707 176.018 175.328 -0.028 0.000 1.059 60 H CA 1.198 57.241 56.048 -0.010 0.000 1.203 60 H CB -0.185 29.575 29.762 -0.002 0.000 1.346 60 H HN 0.620 nan 8.280 nan 0.000 0.611 61 D N -1.974 118.454 120.400 0.046 0.000 2.837 61 D HA 0.218 4.858 4.640 0.000 0.000 0.340 61 D C 0.973 177.232 176.300 -0.068 0.000 1.451 61 D CA 0.262 54.243 54.000 -0.031 0.000 0.798 61 D CB 0.532 41.307 40.800 -0.042 0.000 1.169 61 D HN 0.265 nan 8.370 nan 0.000 0.449 62 A N 0.904 123.689 122.820 -0.058 0.000 1.973 62 A HA -0.029 4.291 4.320 0.000 0.000 0.210 62 A C 2.246 179.788 177.584 -0.069 0.000 1.200 62 A CA 0.933 52.911 52.037 -0.099 0.000 0.707 62 A CB -0.082 18.858 19.000 -0.100 0.000 0.862 62 A HN 0.209 nan 8.150 nan 0.000 0.461 63 S N 0.432 116.113 115.700 -0.032 0.000 2.400 63 S HA -0.164 4.306 4.470 0.000 0.000 0.232 63 S C 1.685 176.254 174.600 -0.051 0.000 1.025 63 S CA 1.961 60.142 58.200 -0.032 0.000 0.993 63 S CB -1.238 61.947 63.200 -0.024 0.000 0.808 63 S HN 0.804 nan 8.310 nan 0.000 0.478 64 T N -1.568 112.951 114.554 -0.057 0.000 3.235 64 T HA 0.210 4.560 4.350 0.000 0.000 0.251 64 T C 0.038 174.700 174.700 -0.063 0.000 1.060 64 T CA -0.155 61.910 62.100 -0.059 0.000 0.949 64 T CB -0.254 68.579 68.868 -0.059 0.000 1.020 64 T HN 0.162 nan 8.240 nan 0.000 0.564 65 D N 2.300 122.655 120.400 -0.075 0.000 2.638 65 D HA 0.319 4.959 4.640 0.000 0.000 0.245 65 D C -1.559 174.692 176.300 -0.082 0.000 1.176 65 D CA -2.579 51.369 54.000 -0.087 0.000 0.996 65 D CB 1.191 41.919 40.800 -0.120 0.000 1.012 65 D HN 0.114 nan 8.370 nan 0.000 0.515 66 P HA -0.156 nan 4.420 nan 0.000 0.219 66 P C 0.647 177.910 177.300 -0.063 0.000 1.151 66 P CA 1.132 64.200 63.100 -0.054 0.000 0.850 66 P CB 0.151 31.826 31.700 -0.042 0.000 0.784 67 T N 0.099 114.610 114.554 -0.071 0.000 3.855 67 T HA 0.464 4.814 4.350 0.000 0.000 0.306 67 T C -0.401 174.235 174.700 -0.107 0.000 1.575 67 T CA -0.162 61.893 62.100 -0.075 0.000 1.214 67 T CB -1.357 67.472 68.868 -0.064 0.000 1.262 67 T HN -0.176 nan 8.240 nan 0.000 0.883 68 L N 3.640 124.784 121.223 -0.132 0.000 2.710 68 L HA 0.550 4.890 4.340 0.000 0.000 0.260 68 L C -2.260 174.450 176.870 -0.266 0.000 0.993 68 L CA -1.836 52.879 54.840 -0.208 0.000 0.877 68 L CB 2.691 44.617 42.059 -0.221 0.000 1.461 68 L HN 0.233 nan 8.230 nan 0.000 0.413 69 P HA 0.559 nan 4.420 nan 0.000 0.282 69 P C -1.528 175.424 177.300 -0.579 0.000 1.287 69 P CA -0.603 62.159 63.100 -0.564 0.000 0.792 69 P CB 1.164 32.289 31.700 -0.959 0.000 1.163 70 R N -1.087 119.283 120.500 -0.216 0.000 2.707 70 R HA 0.449 4.789 4.340 0.000 0.000 0.272 70 R C 0.387 176.865 176.300 0.296 0.000 1.011 70 R CA -0.475 55.642 56.100 0.028 0.000 0.893 70 R CB 1.627 31.956 30.300 0.048 0.000 1.233 70 R HN 0.608 nan 8.270 nan 0.000 0.464 71 S N -0.341 115.563 115.700 0.340 0.000 2.337 71 S HA 0.544 5.014 4.470 0.000 0.000 0.258 71 S C -0.605 174.072 174.600 0.129 0.000 1.178 71 S CA -0.358 58.038 58.200 0.327 0.000 1.023 71 S CB 0.475 63.955 63.200 0.467 0.000 1.136 71 S HN 0.470 nan 8.310 nan 0.000 0.458 72 D N 0.536 120.952 120.400 0.026 0.000 2.452 72 D HA 0.387 5.027 4.640 0.000 0.000 0.226 72 D C -1.457 174.806 176.300 -0.062 0.000 1.366 72 D CA -0.175 53.826 54.000 0.002 0.000 0.986 72 D CB 0.926 41.955 40.800 0.382 0.000 1.420 72 D HN 0.604 nan 8.370 nan 0.000 0.583 73 K N 1.299 121.430 120.400 -0.448 0.000 2.622 73 K HA -0.253 4.067 4.320 0.000 0.000 0.591 73 K C -0.328 176.229 176.600 -0.072 0.000 2.573 73 K CA 0.669 56.985 56.287 0.049 0.000 1.991 73 K CB -0.096 32.590 32.500 0.310 0.000 2.708 73 K HN 0.680 nan 8.250 nan 0.000 0.211 74 E N -1.587 118.557 120.200 -0.093 0.000 2.312 74 E HA -0.145 4.205 4.350 0.000 0.000 0.283 74 E C -0.610 175.764 176.600 -0.376 0.000 1.066 74 E CA 0.787 57.083 56.400 -0.173 0.000 0.817 74 E CB -1.661 27.955 29.700 -0.140 0.000 1.304 74 E HN 0.655 nan 8.360 nan 0.000 0.407 75 C N 0.224 119.318 119.300 -0.344 0.000 2.560 75 C HA 0.546 5.007 4.460 0.000 0.000 0.506 75 C C -1.839 172.926 174.990 -0.375 0.000 1.116 75 C CA -2.252 56.447 59.018 -0.533 0.000 1.425 75 C CB -1.105 26.490 27.740 -0.240 0.000 1.543 75 C HN 0.150 nan 8.230 nan 0.000 0.586 76 P HA -0.128 nan 4.420 nan 0.000 0.265 76 P C 0.517 177.772 177.300 -0.075 0.000 1.132 76 P CA 1.464 64.490 63.100 -0.123 0.000 0.752 76 P CB 0.246 31.971 31.700 0.042 0.000 0.728 77 R N -0.092 120.335 120.500 -0.121 0.000 3.995 77 R HA -0.273 4.067 4.340 0.000 0.000 0.396 77 R C 1.399 177.615 176.300 -0.139 0.000 0.241 77 R CA 0.868 56.845 56.100 -0.205 0.000 1.272 77 R CB -2.815 27.171 30.300 -0.524 0.000 1.078 77 R HN 0.831 nan 8.270 nan 0.000 0.526 78 C N 0.112 119.307 119.300 -0.174 0.000 3.813 78 C HA -0.300 4.160 4.460 0.000 0.000 0.244 78 C C 0.896 175.856 174.990 -0.051 0.000 1.806 78 C CA 1.862 60.793 59.018 -0.144 0.000 1.996 78 C CB -2.432 25.221 27.740 -0.146 0.000 2.268 78 C HN 1.560 nan 8.230 nan 0.000 0.276 79 H N -0.237 118.809 119.070 -0.041 0.000 2.791 79 H HA 0.431 4.987 4.556 0.000 0.000 0.245 79 H C -1.028 174.276 175.328 -0.040 0.000 1.233 79 H CA 0.166 56.186 56.048 -0.046 0.000 1.765 79 H CB -0.108 29.626 29.762 -0.047 0.000 1.753 79 H HN 1.662 nan 8.280 nan 0.000 0.471 80 Q N 0.888 120.816 119.800 0.213 0.000 2.714 80 Q HA 0.002 4.342 4.340 0.000 0.000 0.278 80 Q C -1.876 174.192 176.000 0.113 0.000 0.852 80 Q CA 0.299 56.182 55.803 0.134 0.000 0.939 80 Q CB -0.555 28.184 28.738 0.002 0.000 1.478 80 Q HN 0.949 nan 8.270 nan 0.000 0.575 81 H N 1.850 120.941 119.070 0.034 0.000 2.713 81 H HA 0.721 5.277 4.556 0.000 0.000 0.340 81 H C -0.799 174.605 175.328 0.127 0.000 1.271 81 H CA 0.589 56.675 56.048 0.064 0.000 1.306 81 H CB 1.311 31.103 29.762 0.050 0.000 1.839 81 H HN 0.717 nan 8.280 nan 0.000 0.627 82 E N -0.793 119.005 120.200 -0.669 0.000 7.524 82 E HA -0.036 4.314 4.350 0.000 0.000 0.404 82 E C -1.866 174.750 176.600 0.026 0.000 0.526 82 E CA 0.621 56.938 56.400 -0.139 0.000 0.977 82 E CB -0.779 29.072 29.700 0.252 0.000 0.947 82 E HN 0.780 nan 8.360 nan 0.000 0.263 83 A N 2.955 125.839 122.820 0.107 0.000 2.480 83 A HA 0.559 4.879 4.320 0.000 0.000 0.289 83 A C -0.614 177.147 177.584 0.295 0.000 1.044 83 A CA -0.538 51.674 52.037 0.292 0.000 0.761 83 A CB 1.517 20.824 19.000 0.511 0.000 1.289 83 A HN 0.244 nan 8.150 nan 0.000 0.401 84 V N 3.120 123.140 119.914 0.176 0.000 2.775 84 V HA 0.580 4.700 4.120 0.000 0.000 0.299 84 V C 0.165 176.277 176.094 0.030 0.000 1.062 84 V CA 0.511 62.805 62.300 -0.011 0.000 1.063 84 V CB 0.659 32.448 31.823 -0.057 0.000 0.994 84 V HN 0.936 nan 8.190 nan 0.000 0.483 85 F N 3.573 123.475 119.950 -0.079 0.000 2.876 85 F HA 0.969 5.496 4.527 0.000 0.000 0.358 85 F C -0.623 175.212 175.800 0.059 0.000 1.209 85 F CA -1.671 56.173 58.000 -0.259 0.000 1.051 85 F CB 1.296 39.803 39.000 -0.821 0.000 1.474 85 F HN 0.606 nan 8.300 nan 0.000 0.521 86 Y N -2.115 118.293 120.300 0.180 0.000 2.993 86 Y HA 0.374 4.924 4.550 0.000 0.000 0.421 86 Y C -1.774 174.147 175.900 0.035 0.000 1.072 86 Y CA -1.704 56.453 58.100 0.096 0.000 1.475 86 Y CB -0.107 38.326 38.460 -0.044 0.000 1.648 86 Y HN 0.823 nan 8.280 nan 0.000 0.547 87 Q N 0.352 120.149 119.800 -0.005 0.000 3.018 87 Q HA 0.678 5.018 4.340 0.000 0.000 0.209 87 Q C 0.179 176.191 176.000 0.021 0.000 1.036 87 Q CA -0.382 55.354 55.803 -0.112 0.000 0.886 87 Q CB 1.630 30.363 28.738 -0.009 0.000 2.058 87 Q HN 0.875 nan 8.270 nan 0.000 0.452 88 T N -2.388 112.196 114.554 0.051 0.000 3.463 88 T HA 0.024 4.374 4.350 0.000 0.000 0.203 88 T C -0.281 174.525 174.700 0.176 0.000 0.955 88 T CA 0.477 62.642 62.100 0.108 0.000 1.230 88 T CB -0.338 68.553 68.868 0.039 0.000 1.392 88 T HN 0.687 nan 8.240 nan 0.000 0.361 89 H N 1.907 120.983 119.070 0.010 0.000 3.275 89 H HA -0.120 4.436 4.556 0.000 0.000 0.306 89 H C -1.373 173.962 175.328 0.012 0.000 0.881 89 H CA 0.811 56.864 56.048 0.009 0.000 0.946 89 H CB -1.260 28.510 29.762 0.013 0.000 1.536 89 H HN 0.682 nan 8.280 nan 0.000 0.332 90 S N 5.411 120.984 115.700 -0.211 0.000 2.707 90 S HA 0.508 4.978 4.470 0.000 0.000 0.312 90 S C 0.817 175.295 174.600 -0.203 0.000 1.116 90 S CA -0.115 58.008 58.200 -0.129 0.000 1.078 90 S CB 2.737 65.905 63.200 -0.052 0.000 0.997 90 S HN 0.938 nan 8.310 nan 0.000 0.477 91 R N 2.640 123.043 120.500 -0.162 0.000 3.836 91 R HA -0.331 4.010 4.340 0.000 0.000 0.376 91 R C -0.096 176.093 176.300 -0.185 0.000 0.342 91 R CA 2.026 58.053 56.100 -0.121 0.000 1.185 91 R CB -0.951 29.310 30.300 -0.065 0.000 0.886 91 R HN 0.761 nan 8.270 nan 0.000 0.568 92 R N -0.385 120.031 120.500 -0.140 0.000 2.719 92 R HA 0.563 4.904 4.340 0.000 0.000 0.233 92 R C 0.338 176.553 176.300 -0.141 0.000 1.257 92 R CA -0.137 55.890 56.100 -0.122 0.000 1.109 92 R CB 1.550 31.809 30.300 -0.069 0.000 1.447 92 R HN 0.626 nan 8.270 nan 0.000 0.537 93 G N -0.450 108.292 108.800 -0.097 0.000 3.198 93 G HA2 0.082 4.043 3.960 0.000 0.000 0.166 93 G HA3 0.082 4.043 3.960 0.000 0.000 0.166 93 G C -1.428 173.442 174.900 -0.050 0.000 1.134 93 G CA -0.512 44.540 45.100 -0.079 0.000 0.941 93 G HN 0.615 nan 8.290 nan 0.000 0.639 94 D N 1.360 121.738 120.400 -0.037 0.000 2.522 94 D HA 0.325 4.965 4.640 0.000 0.000 0.218 94 D C 0.200 176.482 176.300 -0.031 0.000 1.149 94 D CA -0.390 53.591 54.000 -0.032 0.000 0.981 94 D CB 0.276 41.066 40.800 -0.017 0.000 1.041 94 D HN 0.108 nan 8.370 nan 0.000 0.518 95 T N 3.800 118.329 114.554 -0.043 0.000 4.678 95 T HA -0.061 4.289 4.350 0.000 0.000 0.230 95 T C 1.470 176.157 174.700 -0.021 0.000 0.757 95 T CA -0.454 61.624 62.100 -0.036 0.000 0.966 95 T CB -0.619 68.222 68.868 -0.045 0.000 1.424 95 T HN 0.240 nan 8.240 nan 0.000 0.886 96 M N 0.366 119.956 119.600 -0.016 0.000 7.334 96 M HA -0.294 4.186 4.480 0.000 0.000 0.373 96 M C 0.756 177.053 176.300 -0.006 0.000 0.480 96 M CA 1.862 57.156 55.300 -0.011 0.000 1.307 96 M CB -1.235 31.354 32.600 -0.018 0.000 0.444 96 M HN 0.456 nan 8.290 nan 0.000 1.169 97 M N 0.062 119.649 119.600 -0.021 0.000 4.463 97 M HA 0.094 4.574 4.480 0.000 0.000 0.523 97 M C 0.006 176.270 176.300 -0.060 0.000 2.065 97 M CA 0.069 55.350 55.300 -0.032 0.000 0.509 97 M CB 0.682 33.267 32.600 -0.025 0.000 2.446 97 M HN 0.656 nan 8.290 nan 0.000 0.576 98 T N -1.165 113.346 114.554 -0.071 0.000 3.920 98 T HA 0.058 4.408 4.350 0.000 0.000 0.254 98 T C 0.570 175.189 174.700 -0.135 0.000 1.059 98 T CA -0.156 61.892 62.100 -0.087 0.000 0.960 98 T CB -0.627 68.190 68.868 -0.086 0.000 1.120 98 T HN 0.627 nan 8.240 nan 0.000 0.629 99 L N 2.473 123.612 121.223 -0.141 0.000 2.795 99 L HA 0.013 4.353 4.340 0.000 0.000 0.290 99 L C 0.604 177.358 176.870 -0.193 0.000 1.206 99 L CA 0.156 54.869 54.840 -0.211 0.000 0.919 99 L CB 0.020 41.963 42.059 -0.193 0.000 1.227 99 L HN 0.489 nan 8.230 nan 0.000 0.483 100 I N 2.221 122.582 120.570 -0.347 0.000 3.775 100 I HA 0.585 4.755 4.170 0.000 0.000 0.272 100 I C -1.057 174.946 176.117 -0.189 0.000 1.292 100 I CA -0.934 60.228 61.300 -0.229 0.000 1.050 100 I CB 1.480 39.276 38.000 -0.340 0.000 1.422 100 I HN 0.430 nan 8.210 nan 0.000 0.561 101 Y N -0.612 119.363 120.300 -0.543 0.000 2.725 101 Y HA 0.677 5.227 4.550 0.000 0.000 0.333 101 Y C -0.805 174.788 175.900 -0.512 0.000 1.242 101 Y CA -1.092 56.687 58.100 -0.534 0.000 1.059 101 Y CB 1.874 39.670 38.460 -1.106 0.000 1.306 101 Y HN 0.531 nan 8.280 nan 0.000 0.454 102 V N -1.794 118.167 119.914 0.078 0.000 2.852 102 V HA 0.530 4.651 4.120 0.000 0.000 0.300 102 V C -0.399 175.919 176.094 0.373 0.000 1.205 102 V CA -1.348 61.080 62.300 0.213 0.000 0.940 102 V CB 0.700 32.607 31.823 0.140 0.000 1.047 102 V HN 1.079 nan 8.190 nan 0.000 0.429 103 C N 3.190 122.751 119.300 0.435 0.000 2.639 103 C HA 0.556 5.016 4.460 0.000 0.000 0.360 103 C C 1.862 176.971 174.990 0.198 0.000 1.351 103 C CA 0.758 59.965 59.018 0.315 0.000 2.408 103 C CB 1.113 29.012 27.740 0.265 0.000 2.517 103 C HN 0.883 nan 8.230 nan 0.000 0.696 104 V N 1.866 121.878 119.914 0.163 0.000 3.174 104 V HA 0.028 4.148 4.120 0.000 0.000 0.254 104 V C 1.116 177.127 176.094 -0.138 0.000 1.120 104 V CA 1.341 63.645 62.300 0.007 0.000 1.114 104 V CB -0.850 30.945 31.823 -0.047 0.000 0.756 104 V HN 0.910 nan 8.190 nan 0.000 0.467 105 H N -2.153 116.951 119.070 0.056 0.000 2.487 105 H HA 0.489 5.045 4.556 0.000 0.000 0.290 105 H C 0.386 175.718 175.328 0.006 0.000 1.081 105 H CA 0.069 56.131 56.048 0.023 0.000 1.116 105 H CB 0.203 29.966 29.762 0.001 0.000 1.560 105 H HN 0.382 nan 8.280 nan 0.000 0.548 106 C N -2.705 116.672 119.300 0.129 0.000 3.975 106 C HA 0.654 5.114 4.460 0.000 0.000 0.235 106 C C 1.079 176.171 174.990 0.170 0.000 4.923 106 C CA 0.063 59.157 59.018 0.126 0.000 1.452 106 C CB 0.912 28.720 27.740 0.113 0.000 5.065 106 C HN 0.456 nan 8.230 nan 0.000 0.455 107 G N 0.036 108.966 108.800 0.217 0.000 3.442 107 G HA2 0.133 4.093 3.960 0.000 0.000 0.224 107 G HA3 0.133 4.093 3.960 0.000 0.000 0.224 107 G C -0.596 174.446 174.900 0.238 0.000 0.988 107 G CA -0.140 45.086 45.100 0.211 0.000 1.133 107 G HN 0.477 nan 8.290 nan 0.000 0.659 108 F N 3.056 123.100 119.950 0.157 0.000 2.434 108 F HA 0.583 5.111 4.527 0.000 0.000 0.358 108 F C 1.029 176.949 175.800 0.201 0.000 1.136 108 F CA -0.916 57.183 58.000 0.165 0.000 1.157 108 F CB 0.831 39.939 39.000 0.179 0.000 1.167 108 F HN 0.290 nan 8.300 nan 0.000 0.539 109 A N 8.226 130.843 122.820 -0.338 0.000 3.110 109 A HA 0.064 4.384 4.320 0.000 0.000 0.265 109 A C -0.022 177.190 177.584 -0.620 0.000 1.962 109 A CA -0.423 51.368 52.037 -0.410 0.000 1.493 109 A CB -2.282 16.548 19.000 -0.283 0.000 0.941 109 A HN 0.655 nan 8.150 nan 0.000 0.610 110 F N 0.290 119.956 119.950 -0.474 0.000 2.502 110 F HA 0.373 4.901 4.527 0.000 0.000 0.361 110 F C 0.670 176.356 175.800 -0.189 0.000 1.157 110 F CA -0.650 57.133 58.000 -0.362 0.000 1.096 110 F CB -0.157 38.802 39.000 -0.069 0.000 1.141 110 F HN 0.630 nan 8.300 nan 0.000 0.579 111 E N 2.675 122.786 120.200 -0.148 0.000 4.520 111 E HA 0.130 4.480 4.350 0.000 0.000 0.569 111 E C -0.526 176.063 176.600 -0.019 0.000 1.225 111 E CA 0.076 56.415 56.400 -0.101 0.000 3.810 111 E CB 0.289 29.939 29.700 -0.083 0.000 1.842 111 E HN 0.817 nan 8.360 nan 0.000 0.397 112 E N 0.052 120.249 120.200 -0.005 0.000 4.429 112 E HA -0.077 4.273 4.350 0.000 0.000 0.364 112 E C -1.174 175.430 176.600 0.007 0.000 1.099 112 E CA -0.254 56.151 56.400 0.007 0.000 0.845 112 E CB 0.236 29.936 29.700 -0.001 0.000 1.141 112 E HN 0.552 nan 8.360 nan 0.000 0.583 113 Q N 0.000 119.801 119.800 0.001 0.000 2.315 113 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 113 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 113 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 113 Q HN 0.000 nan 8.270 nan 0.000 0.481