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 1tul_1_A DATA FIRST_RESID 7 DATA SEQUENCE GTPDIIVNAQ INSEDENVLD FIIEDEYYLK KRGVGAHIIK VASSPQLRLL DATA SEQUENCE YKNAYSTVSC GNYGVLCNLV QNGEYDLNAI MFNCAEIKLN KGQMLFQTKI DATA SEQUENCE WR 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 7 G C 0.000 174.921 174.900 0.035 0.000 0.946 7 G CA 0.000 45.110 45.100 0.017 0.000 0.502 8 T N 1.659 116.246 114.554 0.054 0.000 2.946 8 T HA 0.487 4.836 4.350 -0.001 0.000 0.311 8 T C -1.462 173.320 174.700 0.135 0.000 1.063 8 T CA -0.604 61.561 62.100 0.109 0.000 1.139 8 T CB 0.804 69.791 68.868 0.199 0.000 0.994 8 T HN 0.268 nan 8.240 nan 0.000 0.547 9 P HA 0.337 nan 4.420 nan 0.000 0.274 9 P C -0.462 177.005 177.300 0.277 0.000 1.231 9 P CA -0.470 62.741 63.100 0.186 0.000 0.790 9 P CB 0.371 32.175 31.700 0.174 0.000 0.951 10 D N 0.949 121.440 120.400 0.151 0.000 2.382 10 D HA 0.147 4.787 4.640 -0.001 0.000 0.240 10 D C 0.406 176.707 176.300 0.001 0.000 1.146 10 D CA 0.255 54.290 54.000 0.058 0.000 0.897 10 D CB 0.396 41.213 40.800 0.029 0.000 1.197 10 D HN 0.221 nan 8.370 nan 0.000 0.432 11 I N 1.753 122.196 120.570 -0.212 0.000 2.365 11 I HA 0.199 4.368 4.170 -0.001 0.000 0.291 11 I C 0.253 176.300 176.117 -0.116 0.000 1.004 11 I CA -0.345 60.746 61.300 -0.348 0.000 1.311 11 I CB 0.742 38.413 38.000 -0.548 0.000 1.401 11 I HN 0.068 nan 8.210 nan 0.000 0.491 12 I N 7.352 127.894 120.570 -0.047 0.000 2.354 12 I HA 0.417 4.587 4.170 -0.001 0.000 0.292 12 I C -0.230 175.898 176.117 0.019 0.000 0.989 12 I CA -0.647 60.657 61.300 0.006 0.000 1.188 12 I CB 1.395 39.413 38.000 0.029 0.000 1.342 12 I HN 0.319 nan 8.210 nan 0.000 0.457 13 V N 3.031 122.976 119.914 0.051 0.000 3.074 13 V HA 0.675 4.795 4.120 -0.001 0.000 0.314 13 V C -0.876 175.257 176.094 0.066 0.000 1.117 13 V CA -0.713 61.626 62.300 0.065 0.000 1.014 13 V CB 2.305 34.200 31.823 0.120 0.000 1.057 13 V HN 0.678 nan 8.190 nan 0.000 0.438 14 N N 1.137 119.845 118.700 0.013 0.000 2.295 14 N HA 0.687 5.427 4.740 -0.001 0.000 0.293 14 N C -0.588 174.807 175.510 -0.192 0.000 1.040 14 N CA -0.149 52.871 53.050 -0.050 0.000 0.840 14 N CB 2.288 40.740 38.487 -0.057 0.000 1.468 14 N HN 1.204 nan 8.380 nan 0.000 0.478 15 A N 1.873 124.511 122.820 -0.303 0.000 2.363 15 A HA 0.453 4.772 4.320 -0.001 0.000 0.270 15 A C -0.147 177.191 177.584 -0.409 0.000 1.121 15 A CA -0.127 51.515 52.037 -0.659 0.000 0.800 15 A CB 0.539 19.143 19.000 -0.659 0.000 1.052 15 A HN 0.632 nan 8.150 nan 0.000 0.493 16 Q N 1.256 120.796 119.800 -0.433 0.000 2.421 16 Q HA 0.444 4.783 4.340 -0.001 0.000 0.280 16 Q C -0.981 174.872 176.000 -0.246 0.000 1.085 16 Q CA -0.790 54.855 55.803 -0.262 0.000 0.807 16 Q CB 2.260 30.884 28.738 -0.192 0.000 1.405 16 Q HN 0.727 nan 8.270 nan 0.000 0.419 17 I N 1.749 122.219 120.570 -0.167 0.000 2.496 17 I HA 0.033 4.203 4.170 -0.001 0.000 0.285 17 I C 0.616 176.667 176.117 -0.110 0.000 1.080 17 I CA -0.214 61.006 61.300 -0.133 0.000 1.404 17 I CB 0.133 38.076 38.000 -0.095 0.000 1.403 17 I HN 0.605 nan 8.210 nan 0.000 0.539 18 N N 3.879 122.518 118.700 -0.101 0.000 2.454 18 N HA -0.033 4.707 4.740 -0.001 0.000 0.254 18 N C 0.846 176.322 175.510 -0.058 0.000 1.228 18 N CA 0.255 53.260 53.050 -0.076 0.000 0.900 18 N CB 1.072 39.522 38.487 -0.063 0.000 1.089 18 N HN 0.539 nan 8.380 nan 0.000 0.449 19 S N 2.668 118.340 115.700 -0.047 0.000 2.383 19 S HA -0.123 4.346 4.470 -0.001 0.000 0.227 19 S C 1.321 175.904 174.600 -0.028 0.000 1.026 19 S CA 1.126 59.304 58.200 -0.036 0.000 0.981 19 S CB 0.023 63.205 63.200 -0.030 0.000 0.818 19 S HN 0.620 nan 8.310 nan 0.000 0.472 20 E N 0.545 120.730 120.200 -0.025 0.000 2.102 20 E HA 0.078 4.427 4.350 -0.001 0.000 0.190 20 E C 0.146 176.733 176.600 -0.021 0.000 0.971 20 E CA 0.569 56.958 56.400 -0.019 0.000 0.821 20 E CB 0.301 29.994 29.700 -0.013 0.000 0.777 20 E HN 0.134 nan 8.360 nan 0.000 0.460 21 D N -0.535 119.847 120.400 -0.030 0.000 2.549 21 D HA 0.031 4.671 4.640 -0.001 0.000 0.251 21 D C -0.070 176.201 176.300 -0.049 0.000 1.153 21 D CA -0.187 53.791 54.000 -0.037 0.000 0.861 21 D CB 1.065 41.840 40.800 -0.043 0.000 1.207 21 D HN 0.088 nan 8.370 nan 0.000 0.543 22 E N 1.902 122.076 120.200 -0.043 0.000 2.409 22 E HA -0.102 4.248 4.350 -0.001 0.000 0.198 22 E C 0.395 176.961 176.600 -0.056 0.000 1.024 22 E CA 0.554 56.926 56.400 -0.045 0.000 0.861 22 E CB 0.056 29.737 29.700 -0.032 0.000 0.788 22 E HN 0.173 nan 8.360 nan 0.000 0.521 23 N N 0.880 119.537 118.700 -0.070 0.000 2.251 23 N HA 0.111 4.851 4.740 -0.001 0.000 0.217 23 N C -1.052 174.381 175.510 -0.128 0.000 1.124 23 N CA 0.106 53.097 53.050 -0.098 0.000 0.843 23 N CB 1.433 39.848 38.487 -0.120 0.000 1.024 23 N HN -0.019 nan 8.380 nan 0.000 0.501 24 V N 1.627 121.481 119.914 -0.100 0.000 2.531 24 V HA 0.428 4.548 4.120 -0.001 0.000 0.301 24 V C -0.200 175.842 176.094 -0.086 0.000 1.034 24 V CA -0.710 61.538 62.300 -0.085 0.000 0.865 24 V CB 2.626 34.408 31.823 -0.069 0.000 0.995 24 V HN -0.010 nan 8.190 nan 0.000 0.424 25 L N 4.159 125.339 121.223 -0.073 0.000 2.296 25 L HA 0.584 4.923 4.340 -0.001 0.000 0.286 25 L C -0.641 176.106 176.870 -0.204 0.000 1.023 25 L CA -0.620 54.103 54.840 -0.194 0.000 0.812 25 L CB 1.696 43.579 42.059 -0.292 0.000 1.223 25 L HN 0.541 nan 8.230 nan 0.000 0.421 26 D N 2.682 122.893 120.400 -0.314 0.000 2.210 26 D HA 0.373 5.013 4.640 -0.001 0.000 0.249 26 D C -0.837 175.128 176.300 -0.558 0.000 1.062 26 D CA 0.165 54.014 54.000 -0.251 0.000 0.891 26 D CB 1.506 42.206 40.800 -0.166 0.000 1.186 26 D HN 0.088 nan 8.370 nan 0.000 0.432 27 F N 1.810 121.528 119.950 -0.386 0.000 2.366 27 F HA 0.332 4.859 4.527 -0.001 0.000 0.366 27 F C 0.021 175.644 175.800 -0.294 0.000 1.096 27 F CA -0.859 56.849 58.000 -0.487 0.000 1.060 27 F CB 0.703 39.007 39.000 -1.161 0.000 1.282 27 F HN 0.036 nan 8.300 nan 0.000 0.450 28 I N 3.999 124.520 120.570 -0.083 0.000 2.396 28 I HA 0.254 4.423 4.170 -0.001 0.000 0.292 28 I C 0.196 176.308 176.117 -0.008 0.000 0.999 28 I CA -0.582 60.695 61.300 -0.038 0.000 1.310 28 I CB 0.983 38.953 38.000 -0.050 0.000 1.404 28 I HN 0.349 nan 8.210 nan 0.000 0.496 29 I N 5.631 126.207 120.570 0.009 0.000 2.587 29 I HA -0.018 4.151 4.170 -0.001 0.000 0.284 29 I C 1.578 177.709 176.117 0.024 0.000 1.134 29 I CA 0.487 61.798 61.300 0.018 0.000 1.410 29 I CB 0.295 38.311 38.000 0.027 0.000 1.392 29 I HN 0.723 nan 8.210 nan 0.000 0.545 30 E N 4.323 124.538 120.200 0.025 0.000 2.076 30 E HA -0.072 4.278 4.350 -0.001 0.000 0.190 30 E C -0.171 176.455 176.600 0.042 0.000 0.979 30 E CA 0.872 57.288 56.400 0.027 0.000 0.807 30 E CB 0.464 30.179 29.700 0.025 0.000 0.761 30 E HN 0.608 nan 8.360 nan 0.000 0.454 31 D N 0.047 120.486 120.400 0.065 0.000 2.645 31 D HA 0.065 4.704 4.640 -0.001 0.000 0.228 31 D C -1.036 175.343 176.300 0.132 0.000 1.148 31 D CA -0.498 53.553 54.000 0.085 0.000 0.860 31 D CB 1.523 42.376 40.800 0.087 0.000 1.548 31 D HN 0.100 nan 8.370 nan 0.000 0.460 32 E N 0.692 120.970 120.200 0.131 0.000 2.452 32 E HA -0.033 4.317 4.350 -0.001 0.000 0.261 32 E C -1.436 175.330 176.600 0.277 0.000 0.987 32 E CA 0.237 56.755 56.400 0.195 0.000 0.926 32 E CB 0.450 30.219 29.700 0.116 0.000 0.934 32 E HN 0.372 nan 8.360 nan 0.000 0.452 33 Y N 4.778 125.199 120.300 0.201 0.000 2.317 33 Y HA 0.284 4.834 4.550 -0.001 0.000 0.325 33 Y C -1.962 174.046 175.900 0.181 0.000 1.066 33 Y CA -0.721 57.463 58.100 0.141 0.000 1.203 33 Y CB 0.852 39.323 38.460 0.018 0.000 1.127 33 Y HN 0.484 nan 8.280 nan 0.000 0.451 34 Y N 6.070 126.295 120.300 -0.125 0.000 2.350 34 Y HA 0.656 5.205 4.550 -0.001 0.000 0.338 34 Y C -1.394 174.412 175.900 -0.156 0.000 0.961 34 Y CA -1.216 56.842 58.100 -0.071 0.000 1.100 34 Y CB 2.020 40.449 38.460 -0.052 0.000 1.179 34 Y HN 0.566 nan 8.280 nan 0.000 0.454 35 L N 5.275 126.474 121.223 -0.039 0.000 2.555 35 L HA 0.403 4.742 4.340 -0.001 0.000 0.264 35 L C -0.911 175.951 176.870 -0.012 0.000 0.972 35 L CA -0.779 54.035 54.840 -0.043 0.000 0.876 35 L CB 1.250 43.265 42.059 -0.073 0.000 1.216 35 L HN 0.533 nan 8.230 nan 0.000 0.415 36 K N 5.687 126.097 120.400 0.018 0.000 2.220 36 K HA 0.261 4.580 4.320 -0.001 0.000 0.283 36 K C -0.583 176.036 176.600 0.032 0.000 1.098 36 K CA -0.289 56.014 56.287 0.026 0.000 0.928 36 K CB 0.391 32.915 32.500 0.040 0.000 1.214 36 K HN 0.733 nan 8.250 nan 0.000 0.442 37 K N 3.433 123.856 120.400 0.039 0.000 2.280 37 K HA 0.379 4.699 4.320 -0.001 0.000 0.234 37 K C -1.123 175.511 176.600 0.057 0.000 1.028 37 K CA -1.026 55.298 56.287 0.062 0.000 0.882 37 K CB 1.008 33.570 32.500 0.104 0.000 1.194 37 K HN 0.556 nan 8.250 nan 0.000 0.458 38 R N 0.758 121.295 120.500 0.061 0.000 2.435 38 R HA 0.627 4.967 4.340 -0.001 0.000 0.308 38 R C -0.437 175.898 176.300 0.059 0.000 0.975 38 R CA -0.363 55.768 56.100 0.052 0.000 0.867 38 R CB 1.104 31.428 30.300 0.040 0.000 1.171 38 R HN 0.910 nan 8.270 nan 0.000 0.470 39 G N 0.550 109.387 108.800 0.060 0.000 2.655 39 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.680 39 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.680 39 G C -1.016 173.938 174.900 0.090 0.000 1.302 39 G CA -0.657 44.481 45.100 0.064 0.000 0.872 39 G HN 0.504 nan 8.290 nan 0.000 0.540 40 V N 1.793 121.762 119.914 0.093 0.000 2.439 40 V HA 0.549 4.668 4.120 -0.001 0.000 0.271 40 V C 1.389 177.577 176.094 0.157 0.000 1.040 40 V CA 1.022 63.402 62.300 0.133 0.000 1.002 40 V CB 0.538 32.430 31.823 0.115 0.000 1.000 40 V HN 1.531 nan 8.190 nan 0.000 0.477 41 G N 3.614 112.537 108.800 0.205 0.000 2.473 41 G HA2 0.739 4.699 3.960 -0.001 0.000 0.321 41 G HA3 0.739 4.699 3.960 -0.001 0.000 0.321 41 G C -0.761 174.187 174.900 0.080 0.000 1.200 41 G CA -0.455 44.731 45.100 0.143 0.000 0.963 41 G HN 1.002 nan 8.290 nan 0.000 0.483 42 A N 1.102 123.779 122.820 -0.238 0.000 2.303 42 A HA 0.754 5.074 4.320 -0.001 0.000 0.320 42 A C -0.650 176.483 177.584 -0.752 0.000 1.192 42 A CA -0.665 51.111 52.037 -0.434 0.000 0.821 42 A CB 0.684 19.539 19.000 -0.241 0.000 1.188 42 A HN 0.748 nan 8.150 nan 0.000 0.492 43 H N 2.647 121.512 119.070 -0.342 0.000 2.609 43 H HA 0.332 4.887 4.556 -0.001 0.000 0.344 43 H C -0.746 174.420 175.328 -0.271 0.000 1.040 43 H CA -0.431 55.474 56.048 -0.237 0.000 1.216 43 H CB 1.572 31.205 29.762 -0.214 0.000 1.529 43 H HN 0.558 nan 8.280 nan 0.000 0.519 44 I N 4.166 124.668 120.570 -0.113 0.000 2.556 44 I HA 0.034 4.204 4.170 -0.001 0.000 0.284 44 I C 0.357 176.412 176.117 -0.104 0.000 1.114 44 I CA 0.143 61.375 61.300 -0.113 0.000 1.418 44 I CB 0.490 38.448 38.000 -0.070 0.000 1.394 44 I HN 0.307 nan 8.210 nan 0.000 0.552 45 I N 7.193 127.699 120.570 -0.107 0.000 2.354 45 I HA 0.232 4.401 4.170 -0.001 0.000 0.292 45 I C 0.215 176.320 176.117 -0.019 0.000 0.989 45 I CA -0.551 60.702 61.300 -0.078 0.000 1.188 45 I CB 1.283 39.246 38.000 -0.061 0.000 1.342 45 I HN 0.470 nan 8.210 nan 0.000 0.457 46 K N 6.782 127.181 120.400 -0.002 0.000 2.268 46 K HA 0.414 4.733 4.320 -0.001 0.000 0.276 46 K C -1.247 175.393 176.600 0.067 0.000 1.080 46 K CA -0.429 55.876 56.287 0.030 0.000 0.910 46 K CB 0.870 33.385 32.500 0.025 0.000 1.163 46 K HN 0.403 nan 8.250 nan 0.000 0.465 47 V N 4.058 124.030 119.914 0.097 0.000 2.364 47 V HA 0.245 4.365 4.120 -0.001 0.000 0.272 47 V C 0.452 176.618 176.094 0.119 0.000 1.036 47 V CA -0.914 61.477 62.300 0.150 0.000 0.880 47 V CB 0.820 32.775 31.823 0.219 0.000 0.991 47 V HN 0.872 nan 8.190 nan 0.000 0.460 48 A N 4.495 127.372 122.820 0.095 0.000 2.511 48 A HA 0.393 4.712 4.320 -0.001 0.000 0.242 48 A C 0.806 178.432 177.584 0.071 0.000 1.069 48 A CA -0.053 52.021 52.037 0.063 0.000 0.763 48 A CB 0.012 19.031 19.000 0.032 0.000 1.001 48 A HN 0.825 nan 8.150 nan 0.000 0.498 49 S N 1.420 117.156 115.700 0.061 0.000 2.533 49 S HA 0.441 4.910 4.470 -0.001 0.000 0.282 49 S C 0.459 175.076 174.600 0.027 0.000 1.304 49 S CA 0.271 58.516 58.200 0.074 0.000 1.063 49 S CB 0.244 63.486 63.200 0.070 0.000 0.881 49 S HN 1.375 nan 8.310 nan 0.000 0.493 50 S N 1.874 117.600 115.700 0.043 0.000 2.537 50 S HA 0.525 4.994 4.470 -0.001 0.000 0.270 50 S C -2.691 171.904 174.600 -0.008 0.000 1.142 50 S CA -1.401 56.781 58.200 -0.031 0.000 0.870 50 S CB 1.772 64.945 63.200 -0.046 0.000 1.112 50 S HN 0.318 nan 8.310 nan 0.000 0.466 51 P HA -0.141 nan 4.420 nan 0.000 0.216 51 P C 1.124 178.489 177.300 0.109 0.000 1.150 51 P CA 1.445 64.493 63.100 -0.086 0.000 0.837 51 P CB -0.082 31.509 31.700 -0.180 0.000 0.786 52 Q N -0.316 119.499 119.800 0.025 0.000 2.248 52 Q HA -0.113 4.226 4.340 -0.001 0.000 0.208 52 Q C 2.206 178.239 176.000 0.055 0.000 0.984 52 Q CA 1.082 56.890 55.803 0.009 0.000 0.875 52 Q CB -1.157 27.538 28.738 -0.072 0.000 0.910 52 Q HN 0.304 nan 8.270 nan 0.000 0.433 53 L N -0.290 121.005 121.223 0.120 0.000 2.362 53 L HA -0.128 4.211 4.340 -0.001 0.000 0.219 53 L C 2.340 179.351 176.870 0.235 0.000 1.134 53 L CA 0.729 55.676 54.840 0.180 0.000 0.807 53 L CB -0.316 41.889 42.059 0.244 0.000 0.927 53 L HN 0.199 nan 8.230 nan 0.000 0.447 54 R N 0.382 120.999 120.500 0.195 0.000 2.159 54 R HA -0.190 4.149 4.340 -0.001 0.000 0.237 54 R C 2.175 178.582 176.300 0.178 0.000 1.131 54 R CA 1.187 57.362 56.100 0.126 0.000 0.982 54 R CB -0.171 30.186 30.300 0.093 0.000 0.868 54 R HN 0.248 nan 8.270 nan 0.000 0.453 55 L N 0.352 121.649 121.223 0.123 0.000 2.187 55 L HA -0.194 4.145 4.340 -0.001 0.000 0.213 55 L C 1.975 178.885 176.870 0.067 0.000 1.100 55 L CA 1.327 56.213 54.840 0.076 0.000 0.765 55 L CB -0.230 41.844 42.059 0.024 0.000 0.904 55 L HN 0.233 nan 8.230 nan 0.000 0.437 56 L N -2.333 118.925 121.223 0.058 0.000 2.376 56 L HA -0.155 4.184 4.340 -0.001 0.000 0.219 56 L C 1.438 178.212 176.870 -0.159 0.000 1.133 56 L CA 0.646 55.405 54.840 -0.135 0.000 0.816 56 L CB -0.276 41.592 42.059 -0.319 0.000 0.933 56 L HN 0.287 nan 8.230 nan 0.000 0.449 57 Y N -1.172 119.128 120.300 -0.001 0.000 2.457 57 Y HA 0.065 4.614 4.550 -0.001 0.000 0.263 57 Y C 1.932 177.848 175.900 0.027 0.000 1.164 57 Y CA 0.032 58.140 58.100 0.014 0.000 1.274 57 Y CB 0.231 38.671 38.460 -0.033 0.000 1.097 57 Y HN -0.082 nan 8.280 nan 0.000 0.523 58 K N 0.130 120.618 120.400 0.147 0.000 2.348 58 K HA 0.229 4.549 4.320 -0.001 0.000 0.194 58 K C -0.476 176.182 176.600 0.097 0.000 1.052 58 K CA 0.234 56.586 56.287 0.107 0.000 1.004 58 K CB 0.185 32.737 32.500 0.086 0.000 0.873 58 K HN 0.291 nan 8.250 nan 0.000 0.523 59 N N -1.324 117.442 118.700 0.110 0.000 2.825 59 N HA 0.490 5.230 4.740 -0.001 0.000 0.253 59 N C -1.527 174.099 175.510 0.194 0.000 1.426 59 N CA -0.593 52.538 53.050 0.135 0.000 0.851 59 N CB 1.354 39.919 38.487 0.130 0.000 1.470 59 N HN -0.030 nan 8.380 nan 0.000 0.517 60 A N 0.149 123.100 122.820 0.219 0.000 2.429 60 A HA 0.497 4.817 4.320 -0.001 0.000 0.242 60 A C -0.965 176.865 177.584 0.410 0.000 1.088 60 A CA 0.589 52.785 52.037 0.265 0.000 0.784 60 A CB -0.310 18.832 19.000 0.237 0.000 1.038 60 A HN 0.732 nan 8.150 nan 0.000 0.501 61 Y N -2.435 118.014 120.300 0.248 0.000 2.656 61 Y HA 0.701 5.250 4.550 -0.001 0.000 0.334 61 Y C -0.638 175.425 175.900 0.272 0.000 1.179 61 Y CA -0.953 57.246 58.100 0.165 0.000 1.050 61 Y CB 0.713 39.192 38.460 0.031 0.000 1.308 61 Y HN 0.470 nan 8.280 nan 0.000 0.456 62 S N 0.896 116.823 115.700 0.377 0.000 2.521 62 S HA 0.564 5.033 4.470 -0.001 0.000 0.295 62 S C -1.024 173.762 174.600 0.310 0.000 1.098 62 S CA -0.892 57.483 58.200 0.291 0.000 0.999 62 S CB 1.744 65.225 63.200 0.469 0.000 1.034 62 S HN 0.685 nan 8.310 nan 0.000 0.483 63 T N 2.607 117.294 114.554 0.222 0.000 2.832 63 T HA 0.406 4.756 4.350 -0.001 0.000 0.296 63 T C -0.200 174.607 174.700 0.178 0.000 0.968 63 T CA -0.317 61.922 62.100 0.231 0.000 1.107 63 T CB 0.522 69.458 68.868 0.113 0.000 0.916 63 T HN 0.343 nan 8.240 nan 0.000 0.517 64 V N 3.239 123.285 119.914 0.220 0.000 2.417 64 V HA 0.464 4.583 4.120 -0.001 0.000 0.291 64 V C 0.364 176.573 176.094 0.193 0.000 1.024 64 V CA -0.804 61.600 62.300 0.174 0.000 0.861 64 V CB 1.778 33.701 31.823 0.166 0.000 0.985 64 V HN 0.916 nan 8.190 nan 0.000 0.436 65 S N 2.971 118.735 115.700 0.105 0.000 2.525 65 S HA 0.190 4.659 4.470 -0.001 0.000 0.278 65 S C 0.631 175.225 174.600 -0.009 0.000 1.234 65 S CA -0.559 57.682 58.200 0.068 0.000 1.058 65 S CB 0.697 63.848 63.200 -0.082 0.000 0.983 65 S HN 0.851 nan 8.310 nan 0.000 0.495 66 C N 4.459 123.784 119.300 0.042 0.000 2.614 66 C HA 0.611 5.070 4.460 -0.001 0.000 0.299 66 C C 1.263 176.179 174.990 -0.124 0.000 1.293 66 C CA -0.081 58.955 59.018 0.030 0.000 1.713 66 C CB -1.626 26.210 27.740 0.160 0.000 1.890 66 C HN 0.932 nan 8.230 nan 0.000 0.602 67 G N 0.073 108.537 108.800 -0.559 0.000 2.510 67 G HA2 0.173 4.132 3.960 -0.001 0.000 0.277 67 G HA3 0.173 4.132 3.960 -0.001 0.000 0.277 67 G C -1.157 173.295 174.900 -0.746 0.000 1.223 67 G CA -0.465 44.289 45.100 -0.578 0.000 0.887 67 G HN 0.134 nan 8.290 nan 0.000 0.485 68 N N 0.504 118.942 118.700 -0.437 0.000 3.303 68 N HA 0.412 5.152 4.740 -0.001 0.000 0.304 68 N C -1.019 174.476 175.510 -0.025 0.000 1.302 68 N CA -0.200 52.740 53.050 -0.184 0.000 1.213 68 N CB -0.223 38.253 38.487 -0.018 0.000 1.481 68 N HN 0.476 nan 8.380 nan 0.000 0.546 69 Y N -2.735 117.584 120.300 0.032 0.000 2.741 69 Y HA 0.611 5.160 4.550 -0.001 0.000 0.339 69 Y C -0.543 175.391 175.900 0.057 0.000 1.226 69 Y CA -1.441 56.688 58.100 0.048 0.000 1.072 69 Y CB 0.393 38.870 38.460 0.027 0.000 1.331 69 Y HN -0.099 nan 8.280 nan 0.000 0.453 70 G N 0.200 109.212 108.800 0.354 0.000 2.481 70 G HA2 0.641 4.600 3.960 -0.001 0.000 0.315 70 G HA3 0.641 4.600 3.960 -0.001 0.000 0.315 70 G C -2.070 172.998 174.900 0.281 0.000 1.231 70 G CA -1.242 44.007 45.100 0.249 0.000 0.968 70 G HN 0.651 nan 8.290 nan 0.000 0.482 71 V N 1.499 121.487 119.914 0.122 0.000 2.588 71 V HA 0.470 4.589 4.120 -0.001 0.000 0.304 71 V C -0.768 175.284 176.094 -0.069 0.000 1.042 71 V CA -0.772 61.487 62.300 -0.069 0.000 0.877 71 V CB 1.690 33.275 31.823 -0.396 0.000 0.996 71 V HN 0.729 nan 8.190 nan 0.000 0.425 72 L N 5.878 127.088 121.223 -0.022 0.000 2.280 72 L HA 0.688 5.027 4.340 -0.001 0.000 0.287 72 L C -0.445 176.369 176.870 -0.093 0.000 1.023 72 L CA 0.326 55.175 54.840 0.014 0.000 0.819 72 L CB 0.750 42.930 42.059 0.202 0.000 1.212 72 L HN 0.754 nan 8.230 nan 0.000 0.420 73 C N 4.102 123.360 119.300 -0.070 0.000 2.411 73 C HA 0.584 5.043 4.460 -0.001 0.000 0.330 73 C C 0.050 175.077 174.990 0.060 0.000 1.224 73 C CA -0.760 58.241 59.018 -0.028 0.000 1.770 73 C CB 0.936 28.713 27.740 0.061 0.000 2.297 73 C HN 0.913 nan 8.230 nan 0.000 0.507 74 N N 0.899 119.630 118.700 0.052 0.000 2.235 74 N HA 0.570 5.309 4.740 -0.001 0.000 0.293 74 N C -1.116 174.423 175.510 0.047 0.000 1.083 74 N CA -0.715 52.370 53.050 0.058 0.000 0.801 74 N CB 1.355 39.864 38.487 0.037 0.000 1.559 74 N HN 0.495 nan 8.380 nan 0.000 0.472 75 L N 1.200 122.430 121.223 0.013 0.000 2.476 75 L HA 0.397 4.736 4.340 -0.001 0.000 0.255 75 L C 0.273 177.199 176.870 0.093 0.000 1.218 75 L CA -0.636 54.162 54.840 -0.070 0.000 0.819 75 L CB 0.516 42.393 42.059 -0.304 0.000 1.119 75 L HN 0.283 nan 8.230 nan 0.000 0.485 76 V N -0.827 119.237 119.914 0.249 0.000 2.581 76 V HA 0.255 4.374 4.120 -0.001 0.000 0.303 76 V C 0.582 176.794 176.094 0.196 0.000 1.041 76 V CA -0.602 61.813 62.300 0.192 0.000 0.907 76 V CB 1.568 33.484 31.823 0.155 0.000 0.994 76 V HN 0.883 nan 8.190 nan 0.000 0.442 77 Q N 3.155 123.023 119.800 0.114 0.000 2.030 77 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 77 Q C 1.060 177.095 176.000 0.057 0.000 0.986 77 Q CA 1.906 57.761 55.803 0.087 0.000 0.843 77 Q CB 0.016 28.787 28.738 0.055 0.000 0.904 77 Q HN 0.897 nan 8.270 nan 0.000 0.420 78 N N 0.117 118.837 118.700 0.034 0.000 2.402 78 N HA 0.229 4.968 4.740 -0.001 0.000 0.252 78 N C -0.712 174.755 175.510 -0.073 0.000 1.118 78 N CA 0.318 53.362 53.050 -0.009 0.000 0.945 78 N CB 0.460 38.950 38.487 0.004 0.000 1.147 78 N HN 0.447 nan 8.380 nan 0.000 0.495 79 G N 2.465 111.169 108.800 -0.160 0.000 2.731 79 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.686 79 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.686 79 G C -0.021 174.481 174.900 -0.664 0.000 1.395 79 G CA -0.616 44.285 45.100 -0.331 0.000 0.870 79 G HN 0.707 nan 8.290 nan 0.000 0.591 80 E N 0.325 119.904 120.200 -1.035 0.000 2.419 80 E HA 0.208 4.558 4.350 -0.001 0.000 0.190 80 E C -0.083 175.934 176.600 -0.972 0.000 1.040 80 E CA 0.214 55.688 56.400 -1.543 0.000 0.900 80 E CB 0.341 29.372 29.700 -1.115 0.000 1.054 80 E HN 0.592 nan 8.360 nan 0.000 0.462 81 Y N 0.209 120.349 120.300 -0.267 0.000 2.706 81 Y HA 0.319 4.868 4.550 -0.001 0.000 0.255 81 Y C 0.138 176.050 175.900 0.019 0.000 1.163 81 Y CA -0.680 57.375 58.100 -0.074 0.000 1.174 81 Y CB 0.603 39.026 38.460 -0.062 0.000 1.200 81 Y HN -0.126 nan 8.280 nan 0.000 0.544 82 D N 0.102 120.599 120.400 0.160 0.000 2.531 82 D HA 0.612 5.251 4.640 -0.001 0.000 0.244 82 D C -1.544 174.919 176.300 0.272 0.000 1.090 82 D CA -0.581 53.538 54.000 0.198 0.000 0.989 82 D CB 3.237 44.121 40.800 0.140 0.000 1.433 82 D HN -0.058 nan 8.370 nan 0.000 0.492 83 L N 1.174 122.520 121.223 0.205 0.000 2.545 83 L HA 0.359 4.698 4.340 -0.001 0.000 0.258 83 L C -1.753 175.183 176.870 0.110 0.000 0.942 83 L CA -0.480 54.461 54.840 0.169 0.000 0.855 83 L CB 2.138 44.306 42.059 0.181 0.000 1.374 83 L HN 0.161 nan 8.230 nan 0.000 0.411 84 N N 2.552 121.294 118.700 0.070 0.000 2.443 84 N HA 0.902 5.642 4.740 -0.001 0.000 0.295 84 N C -1.142 174.359 175.510 -0.014 0.000 1.076 84 N CA -0.140 52.930 53.050 0.033 0.000 0.919 84 N CB 2.049 40.553 38.487 0.029 0.000 1.176 84 N HN 0.812 nan 8.380 nan 0.000 0.487 85 A N 1.701 124.491 122.820 -0.050 0.000 2.566 85 A HA 0.692 5.012 4.320 -0.001 0.000 0.297 85 A C -1.300 176.188 177.584 -0.160 0.000 1.059 85 A CA -0.561 51.392 52.037 -0.139 0.000 0.691 85 A CB 0.903 19.777 19.000 -0.209 0.000 1.282 85 A HN 0.551 nan 8.150 nan 0.000 0.401 86 I N 2.271 122.710 120.570 -0.219 0.000 2.545 86 I HA 0.480 4.649 4.170 -0.001 0.000 0.292 86 I C -0.234 175.613 176.117 -0.451 0.000 1.040 86 I CA -0.415 60.687 61.300 -0.329 0.000 1.068 86 I CB 2.193 39.980 38.000 -0.355 0.000 1.251 86 I HN 0.824 nan 8.210 nan 0.000 0.424 87 M N 6.054 125.367 119.600 -0.478 0.000 2.238 87 M HA 0.524 5.003 4.480 -0.001 0.000 0.350 87 M C -1.855 174.136 176.300 -0.515 0.000 1.138 87 M CA -0.276 54.790 55.300 -0.391 0.000 1.040 87 M CB 1.123 33.535 32.600 -0.313 0.000 1.639 87 M HN 0.404 nan 8.290 nan 0.000 0.451 88 F N 4.938 124.918 119.950 0.050 0.000 2.325 88 F HA 0.339 4.866 4.527 -0.001 0.000 0.369 88 F C 0.363 176.240 175.800 0.128 0.000 1.095 88 F CA -1.029 57.025 58.000 0.090 0.000 1.082 88 F CB 0.495 39.525 39.000 0.050 0.000 1.289 88 F HN 0.565 nan 8.300 nan 0.000 0.462 89 N N 1.945 120.795 118.700 0.250 0.000 2.529 89 N HA 0.089 4.828 4.740 -0.001 0.000 0.278 89 N C 0.162 175.787 175.510 0.191 0.000 1.146 89 N CA -0.383 52.780 53.050 0.188 0.000 0.980 89 N CB 1.634 40.153 38.487 0.054 0.000 1.124 89 N HN 0.551 nan 8.380 nan 0.000 0.458 90 C N 1.029 120.432 119.300 0.171 0.000 2.513 90 C HA 0.405 4.865 4.460 -0.001 0.000 0.292 90 C C 1.612 176.655 174.990 0.088 0.000 1.359 90 C CA 0.632 59.721 59.018 0.118 0.000 1.778 90 C CB -0.861 26.935 27.740 0.094 0.000 2.180 90 C HN 0.922 nan 8.230 nan 0.000 0.509 91 A N 0.993 123.864 122.820 0.085 0.000 3.200 91 A HA 0.600 4.919 4.320 -0.001 0.000 0.208 91 A C -0.434 177.173 177.584 0.039 0.000 1.360 91 A CA -0.401 51.669 52.037 0.056 0.000 0.892 91 A CB -0.076 18.953 19.000 0.048 0.000 1.600 91 A HN 0.557 nan 8.150 nan 0.000 0.501 92 E N 0.042 120.253 120.200 0.018 0.000 2.366 92 E HA 0.454 4.804 4.350 -0.001 0.000 0.266 92 E C -1.091 175.475 176.600 -0.056 0.000 1.051 92 E CA -0.347 56.048 56.400 -0.007 0.000 0.884 92 E CB 0.514 30.213 29.700 -0.001 0.000 1.006 92 E HN 0.393 nan 8.360 nan 0.000 0.417 93 I N 2.798 123.309 120.570 -0.098 0.000 2.322 93 I HA 0.105 4.274 4.170 -0.001 0.000 0.292 93 I C 0.281 176.175 176.117 -0.371 0.000 1.060 93 I CA -0.277 60.920 61.300 -0.171 0.000 1.309 93 I CB 0.195 38.115 38.000 -0.134 0.000 1.415 93 I HN 0.584 nan 8.210 nan 0.000 0.492 94 K N 8.663 128.748 120.400 -0.525 0.000 2.679 94 K HA 0.458 4.778 4.320 -0.001 0.000 0.188 94 K C -1.603 174.575 176.600 -0.702 0.000 1.055 94 K CA -0.508 55.020 56.287 -1.266 0.000 1.006 94 K CB 0.542 32.502 32.500 -0.900 0.000 1.317 94 K HN 0.612 nan 8.250 nan 0.000 0.584 95 L N 2.898 123.863 121.223 -0.431 0.000 2.272 95 L HA 0.391 4.731 4.340 -0.001 0.000 0.289 95 L C -0.488 176.493 176.870 0.184 0.000 1.032 95 L CA -0.990 53.824 54.840 -0.043 0.000 0.810 95 L CB 1.140 43.187 42.059 -0.020 0.000 1.205 95 L HN 0.489 nan 8.230 nan 0.000 0.422 96 N N 2.043 120.852 118.700 0.182 0.000 2.515 96 N HA 0.228 4.968 4.740 -0.001 0.000 0.279 96 N C -0.432 175.153 175.510 0.125 0.000 1.164 96 N CA -0.810 52.361 53.050 0.202 0.000 0.982 96 N CB 0.988 39.575 38.487 0.166 0.000 1.170 96 N HN 0.450 nan 8.380 nan 0.000 0.474 97 K N 0.632 121.097 120.400 0.109 0.000 2.489 97 K HA 0.120 4.439 4.320 -0.001 0.000 0.278 97 K C 0.893 177.524 176.600 0.052 0.000 1.000 97 K CA 0.770 57.101 56.287 0.072 0.000 1.012 97 K CB -0.076 32.458 32.500 0.057 0.000 0.903 97 K HN 0.721 nan 8.250 nan 0.000 0.485 98 G N 2.079 110.901 108.800 0.036 0.000 2.179 98 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.260 98 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.260 98 G C 0.055 174.971 174.900 0.026 0.000 0.977 98 G CA 0.604 45.717 45.100 0.023 0.000 0.641 98 G HN 0.726 nan 8.290 nan 0.000 0.533 99 Q N -0.106 119.720 119.800 0.042 0.000 2.373 99 Q HA 0.607 4.946 4.340 -0.001 0.000 0.255 99 Q C 0.647 176.674 176.000 0.044 0.000 0.980 99 Q CA -0.497 55.336 55.803 0.050 0.000 0.882 99 Q CB 0.425 29.203 28.738 0.068 0.000 1.249 99 Q HN 0.453 nan 8.270 nan 0.000 0.438 100 M N 4.425 124.057 119.600 0.053 0.000 2.120 100 M HA 0.078 4.558 4.480 -0.001 0.000 0.354 100 M C -0.210 176.161 176.300 0.118 0.000 1.287 100 M CA -0.285 55.049 55.300 0.056 0.000 1.103 100 M CB 0.728 33.358 32.600 0.050 0.000 1.623 100 M HN 0.894 nan 8.290 nan 0.000 0.471 101 L N 7.151 128.446 121.223 0.120 0.000 2.145 101 L HA 0.404 4.744 4.340 -0.001 0.000 0.201 101 L C -0.345 176.794 176.870 0.448 0.000 1.075 101 L CA 1.483 56.468 54.840 0.241 0.000 0.773 101 L CB 0.164 42.334 42.059 0.186 0.000 0.936 101 L HN 0.769 nan 8.230 nan 0.000 0.451 102 F N -2.616 117.448 119.950 0.189 0.000 2.817 102 F HA 0.653 5.179 4.527 -0.001 0.000 0.317 102 F C -1.440 174.516 175.800 0.260 0.000 1.168 102 F CA -1.187 56.918 58.000 0.174 0.000 0.911 102 F CB 0.672 39.726 39.000 0.090 0.000 1.337 102 F HN -0.114 nan 8.300 nan 0.000 0.464 103 Q N 0.290 120.320 119.800 0.384 0.000 2.456 103 Q HA 0.657 4.996 4.340 -0.001 0.000 0.283 103 Q C -1.551 174.697 176.000 0.412 0.000 1.084 103 Q CA -1.230 54.773 55.803 0.334 0.000 0.801 103 Q CB 2.828 31.672 28.738 0.177 0.000 1.434 103 Q HN 0.810 nan 8.270 nan 0.000 0.419 104 T N -1.528 113.244 114.554 0.363 0.000 2.840 104 T HA 0.568 4.918 4.350 -0.001 0.000 0.287 104 T C -0.843 173.922 174.700 0.109 0.000 0.991 104 T CA -0.969 61.304 62.100 0.289 0.000 0.964 104 T CB 1.365 70.366 68.868 0.221 0.000 0.954 104 T HN 0.490 nan 8.240 nan 0.000 0.438 105 K N 3.719 124.141 120.400 0.036 0.000 2.240 105 K HA 0.599 4.918 4.320 -0.001 0.000 0.271 105 K C -1.063 175.259 176.600 -0.463 0.000 1.018 105 K CA -0.782 55.353 56.287 -0.253 0.000 0.874 105 K CB 0.394 32.689 32.500 -0.341 0.000 1.098 105 K HN 0.663 nan 8.250 nan 0.000 0.458 106 I N 4.887 125.196 120.570 -0.435 0.000 2.331 106 I HA 0.265 4.435 4.170 -0.001 0.000 0.292 106 I C -0.704 175.126 176.117 -0.478 0.000 0.998 106 I CA -0.374 60.733 61.300 -0.321 0.000 1.267 106 I CB 0.805 38.736 38.000 -0.115 0.000 1.386 106 I HN 0.580 nan 8.210 nan 0.000 0.476 107 W N 6.901 128.259 121.300 0.098 0.000 2.316 107 W HA 0.498 5.157 4.660 -0.001 0.000 0.339 107 W C 0.624 177.176 176.519 0.055 0.000 1.002 107 W CA -0.632 56.751 57.345 0.064 0.000 1.465 107 W CB 0.139 29.628 29.460 0.048 0.000 1.300 107 W HN 0.356 nan 8.180 nan 0.000 0.378 108 R N 0.000 120.612 120.500 0.186 0.000 2.786 108 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 108 R CA 0.000 56.178 56.100 0.130 0.000 0.921 108 R CB 0.000 30.344 30.300 0.074 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535