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 2nqd_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHKVTKAHNG ATLTVAVGEL VEIQLPSNPT TGFAWYFEGG TKESPNESMF DATA SEQUENCE TVENKYFPPD SKLLGAGGTE HFHVTVKAAG THAVNLTYMR PWTGPSHDSE DATA SEQUENCE RFTVYLKAN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.326 174.600 -0.457 0.000 1.055 2 S CA 0.000 58.044 58.200 -0.259 0.000 1.107 2 S CB 0.000 63.057 63.200 -0.239 0.000 0.593 3 H N 1.717 120.745 119.070 -0.070 0.000 2.823 3 H HA 0.745 5.265 4.556 -0.060 0.000 0.332 3 H C -1.441 173.829 175.328 -0.096 0.000 0.980 3 H CA -0.607 55.391 56.048 -0.084 0.000 1.286 3 H CB 1.346 31.065 29.762 -0.072 0.000 1.541 3 H HN 0.119 nan 8.280 nan 0.000 0.521 4 K N 1.853 122.257 120.400 0.007 0.000 2.259 4 K HA 0.647 4.931 4.320 -0.060 0.000 0.249 4 K C -1.026 175.535 176.600 -0.065 0.000 0.942 4 K CA -1.033 55.226 56.287 -0.046 0.000 0.816 4 K CB 2.527 34.988 32.500 -0.064 0.000 1.155 4 K HN 0.305 nan 8.250 nan 0.000 0.428 5 V N -1.214 118.678 119.914 -0.038 0.000 2.888 5 V HA 0.850 4.934 4.120 -0.060 0.000 0.309 5 V C -0.731 175.386 176.094 0.039 0.000 1.114 5 V CA -0.267 62.081 62.300 0.080 0.000 0.940 5 V CB 1.785 33.664 31.823 0.093 0.000 1.021 5 V HN 0.995 nan 8.190 nan 0.000 0.426 6 T N 1.228 115.899 114.554 0.195 0.000 2.724 6 T HA 0.495 4.809 4.350 -0.060 0.000 0.274 6 T C 0.788 175.360 174.700 -0.213 0.000 0.984 6 T CA -0.131 61.872 62.100 -0.163 0.000 1.024 6 T CB 1.669 70.444 68.868 -0.156 0.000 1.320 6 T HN 0.720 nan 8.240 nan 0.000 0.555 7 K N -0.015 120.213 120.400 -0.287 0.000 2.160 7 K HA -0.060 4.225 4.320 -0.060 0.000 0.206 7 K C 2.399 178.952 176.600 -0.079 0.000 1.047 7 K CA 1.332 57.539 56.287 -0.133 0.000 0.930 7 K CB -0.705 31.718 32.500 -0.128 0.000 0.720 7 K HN 0.662 nan 8.250 nan 0.000 0.450 8 A N 0.542 123.192 122.820 -0.283 0.000 2.076 8 A HA -0.176 4.109 4.320 -0.060 0.000 0.220 8 A C 0.920 178.254 177.584 -0.418 0.000 1.160 8 A CA 1.426 53.222 52.037 -0.403 0.000 0.653 8 A CB -0.596 18.059 19.000 -0.575 0.000 0.801 8 A HN 0.439 nan 8.150 nan 0.000 0.455 9 H N -1.363 117.759 119.070 0.087 0.000 2.505 9 H HA 0.170 4.690 4.556 -0.060 0.000 0.286 9 H C 0.250 175.612 175.328 0.057 0.000 1.072 9 H CA -0.548 55.546 56.048 0.076 0.000 1.141 9 H CB -0.065 29.738 29.762 0.069 0.000 1.550 9 H HN 0.287 nan 8.280 nan 0.000 0.547 10 N N 1.566 120.343 118.700 0.130 0.000 2.301 10 N HA -0.044 4.660 4.740 -0.060 0.000 0.267 10 N C 1.256 176.661 175.510 -0.174 0.000 1.304 10 N CA 1.511 54.469 53.050 -0.152 0.000 0.851 10 N CB 0.254 38.735 38.487 -0.010 0.000 1.070 10 N HN 0.759 nan 8.380 nan 0.000 0.483 11 G N 1.243 109.857 108.800 -0.309 0.000 2.176 11 G HA2 -0.183 3.741 3.960 -0.060 0.000 0.253 11 G HA3 -0.183 3.741 3.960 -0.060 0.000 0.253 11 G C 0.296 175.202 174.900 0.010 0.000 0.979 11 G CA 0.383 45.412 45.100 -0.120 0.000 0.641 11 G HN 0.944 nan 8.290 nan 0.000 0.530 12 A N -0.387 122.417 122.820 -0.027 0.000 2.296 12 A HA 0.753 5.037 4.320 -0.060 0.000 0.264 12 A C 0.541 178.170 177.584 0.075 0.000 1.097 12 A CA 1.083 53.141 52.037 0.034 0.000 0.811 12 A CB 0.566 19.591 19.000 0.041 0.000 1.072 12 A HN 0.808 nan 8.150 nan 0.000 0.495 13 T N 1.338 115.926 114.554 0.057 0.000 2.812 13 T HA 0.520 4.834 4.350 -0.060 0.000 0.282 13 T C -0.930 173.745 174.700 -0.040 0.000 0.990 13 T CA -0.225 61.906 62.100 0.052 0.000 0.960 13 T CB 0.737 69.627 68.868 0.037 0.000 0.948 13 T HN 0.324 nan 8.240 nan 0.000 0.438 14 L N 3.770 124.934 121.223 -0.098 0.000 2.307 14 L HA 0.510 4.814 4.340 -0.060 0.000 0.284 14 L C 0.938 177.700 176.870 -0.180 0.000 1.023 14 L CA -0.521 54.184 54.840 -0.224 0.000 0.810 14 L CB 1.383 43.190 42.059 -0.419 0.000 1.231 14 L HN 0.781 nan 8.230 nan 0.000 0.423 15 T N 1.077 115.544 114.554 -0.145 0.000 2.743 15 T HA 0.697 5.012 4.350 -0.060 0.000 0.293 15 T C -0.087 174.584 174.700 -0.049 0.000 0.945 15 T CA -0.644 61.418 62.100 -0.063 0.000 1.030 15 T CB 0.901 69.762 68.868 -0.012 0.000 0.912 15 T HN 0.480 nan 8.240 nan 0.000 0.483 16 V N 0.046 119.954 119.914 -0.009 0.000 3.102 16 V HA 1.003 5.087 4.120 -0.060 0.000 0.312 16 V C -0.005 176.131 176.094 0.070 0.000 1.135 16 V CA -1.522 60.815 62.300 0.062 0.000 1.022 16 V CB 1.267 33.107 31.823 0.027 0.000 1.056 16 V HN 1.263 nan 8.190 nan 0.000 0.436 17 A N 1.553 124.421 122.820 0.080 0.000 2.279 17 A HA 0.760 5.044 4.320 -0.060 0.000 0.303 17 A C 0.084 177.703 177.584 0.058 0.000 1.108 17 A CA -0.636 51.438 52.037 0.061 0.000 0.830 17 A CB 1.025 20.055 19.000 0.050 0.000 1.106 17 A HN 1.431 nan 8.150 nan 0.000 0.493 18 V N 1.335 121.283 119.914 0.057 0.000 2.617 18 V HA 0.364 4.448 4.120 -0.060 0.000 0.304 18 V C 1.615 177.735 176.094 0.043 0.000 1.040 18 V CA 1.985 64.318 62.300 0.054 0.000 1.149 18 V CB 0.113 31.971 31.823 0.057 0.000 0.914 18 V HN 1.960 nan 8.190 nan 0.000 0.487 19 G N 3.418 112.242 108.800 0.040 0.000 2.176 19 G HA2 -0.245 3.679 3.960 -0.060 0.000 0.253 19 G HA3 -0.245 3.679 3.960 -0.060 0.000 0.253 19 G C 0.195 175.117 174.900 0.038 0.000 0.979 19 G CA 0.316 45.439 45.100 0.038 0.000 0.641 19 G HN 0.830 nan 8.290 nan 0.000 0.530 20 E N 0.090 120.316 120.200 0.043 0.000 2.301 20 E HA 0.582 4.896 4.350 -0.060 0.000 0.275 20 E C -0.148 176.481 176.600 0.050 0.000 1.030 20 E CA -0.916 55.513 56.400 0.048 0.000 0.852 20 E CB 0.720 30.465 29.700 0.075 0.000 1.060 20 E HN 0.314 nan 8.360 nan 0.000 0.401 21 L N 4.914 126.160 121.223 0.038 0.000 2.307 21 L HA 0.376 4.680 4.340 -0.060 0.000 0.282 21 L C -1.356 175.533 176.870 0.031 0.000 1.051 21 L CA -0.524 54.331 54.840 0.025 0.000 0.804 21 L CB 1.615 43.665 42.059 -0.015 0.000 1.197 21 L HN 0.381 nan 8.230 nan 0.000 0.431 22 V N 4.738 124.669 119.914 0.030 0.000 2.448 22 V HA 0.415 4.499 4.120 -0.060 0.000 0.295 22 V C -0.290 175.808 176.094 0.007 0.000 1.025 22 V CA -0.710 61.609 62.300 0.031 0.000 0.859 22 V CB 1.542 33.367 31.823 0.003 0.000 0.988 22 V HN 0.810 nan 8.190 nan 0.000 0.431 23 E N 4.842 125.024 120.200 -0.031 0.000 2.146 23 E HA 0.539 4.853 4.350 -0.060 0.000 0.282 23 E C -1.169 175.402 176.600 -0.047 0.000 0.989 23 E CA -0.499 55.874 56.400 -0.046 0.000 0.799 23 E CB 1.077 30.699 29.700 -0.130 0.000 1.088 23 E HN 0.633 nan 8.360 nan 0.000 0.397 24 I N 4.287 124.853 120.570 -0.008 0.000 2.354 24 I HA 0.210 4.344 4.170 -0.060 0.000 0.292 24 I C -0.224 175.754 176.117 -0.231 0.000 0.989 24 I CA -0.573 60.650 61.300 -0.129 0.000 1.188 24 I CB 1.671 39.599 38.000 -0.120 0.000 1.342 24 I HN 0.519 nan 8.210 nan 0.000 0.457 25 Q N 7.703 127.266 119.800 -0.394 0.000 2.325 25 Q HA 0.684 4.988 4.340 -0.060 0.000 0.270 25 Q C -2.035 173.693 176.000 -0.453 0.000 1.020 25 Q CA -0.614 54.891 55.803 -0.498 0.000 0.785 25 Q CB 1.824 30.185 28.738 -0.629 0.000 1.259 25 Q HN 0.659 nan 8.270 nan 0.000 0.452 26 L N 5.061 126.055 121.223 -0.382 0.000 2.401 26 L HA 0.606 4.910 4.340 -0.060 0.000 0.266 26 L C -2.361 174.469 176.870 -0.067 0.000 0.991 26 L CA -2.556 52.031 54.840 -0.422 0.000 0.818 26 L CB 2.400 43.856 42.059 -1.005 0.000 1.321 26 L HN 0.608 nan 8.230 nan 0.000 0.413 27 P HA 0.087 nan 4.420 nan 0.000 0.266 27 P C -0.879 176.576 177.300 0.258 0.000 1.195 27 P CA 0.082 63.238 63.100 0.094 0.000 0.768 27 P CB 0.986 32.690 31.700 0.007 0.000 0.838 28 S N 2.362 118.256 115.700 0.322 0.000 2.543 28 S HA 0.459 4.894 4.470 -0.060 0.000 0.273 28 S C -1.592 173.274 174.600 0.444 0.000 1.152 28 S CA -0.591 57.903 58.200 0.491 0.000 0.910 28 S CB 0.442 64.042 63.200 0.666 0.000 1.105 28 S HN 0.366 nan 8.310 nan 0.000 0.465 29 N N 4.279 123.217 118.700 0.397 0.000 2.716 29 N HA 0.397 5.101 4.740 -0.060 0.000 0.253 29 N C -2.102 173.491 175.510 0.139 0.000 1.170 29 N CA -1.958 51.244 53.050 0.252 0.000 0.807 29 N CB 1.819 40.434 38.487 0.214 0.000 1.183 29 N HN 0.342 nan 8.380 nan 0.000 0.524 30 P HA -0.054 nan 4.420 nan 0.000 0.226 30 P C 1.064 178.366 177.300 0.003 0.000 1.153 30 P CA 0.913 63.959 63.100 -0.089 0.000 0.777 30 P CB 0.025 31.514 31.700 -0.351 0.000 0.794 31 T N -2.857 111.716 114.554 0.031 0.000 3.051 31 T HA -0.068 4.246 4.350 -0.060 0.000 0.269 31 T C 1.488 176.253 174.700 0.109 0.000 1.127 31 T CA 1.646 63.785 62.100 0.065 0.000 1.107 31 T CB -1.442 67.469 68.868 0.071 0.000 0.898 31 T HN 0.226 nan 8.240 nan 0.000 0.517 32 T N -3.079 111.569 114.554 0.158 0.000 3.086 32 T HA 0.508 4.822 4.350 -0.060 0.000 0.250 32 T C 1.870 176.760 174.700 0.317 0.000 1.074 32 T CA 0.491 62.731 62.100 0.234 0.000 0.988 32 T CB -0.200 68.821 68.868 0.254 0.000 0.988 32 T HN 0.846 nan 8.240 nan 0.000 0.530 33 G N 0.716 109.658 108.800 0.238 0.000 2.195 33 G HA2 -0.191 3.733 3.960 -0.060 0.000 0.246 33 G HA3 -0.191 3.733 3.960 -0.060 0.000 0.246 33 G C -0.105 174.786 174.900 -0.015 0.000 0.984 33 G CA -0.255 44.993 45.100 0.247 0.000 0.633 33 G HN 0.560 nan 8.290 nan 0.000 0.525 34 F N 1.437 121.282 119.950 -0.176 0.000 2.379 34 F HA 0.734 5.227 4.527 -0.056 0.000 0.332 34 F C 0.724 176.266 175.800 -0.429 0.000 1.096 34 F CA 0.312 58.010 58.000 -0.503 0.000 1.105 34 F CB 1.892 40.272 39.000 -1.034 0.000 1.189 34 F HN 0.441 nan 8.300 nan 0.000 0.515 35 A N 1.678 124.328 122.820 -0.283 0.000 2.557 35 A HA 0.647 4.931 4.320 -0.060 0.000 0.292 35 A C -2.287 175.147 177.584 -0.250 0.000 1.139 35 A CA -0.844 51.096 52.037 -0.163 0.000 0.665 35 A CB 0.466 19.381 19.000 -0.142 0.000 1.285 35 A HN 0.732 nan 8.150 nan 0.000 0.433 36 W N -0.256 121.004 121.300 -0.068 0.000 2.417 36 W HA 0.681 5.306 4.660 -0.059 0.000 0.317 36 W C -0.959 175.345 176.519 -0.359 0.000 1.121 36 W CA 0.597 57.945 57.345 0.004 0.000 1.208 36 W CB 1.058 30.642 29.460 0.206 0.000 1.253 36 W HN 0.566 nan 8.180 nan 0.000 0.533 37 Y N 1.379 121.865 120.300 0.310 0.000 2.562 37 Y HA 0.427 4.939 4.550 -0.063 0.000 0.345 37 Y C -0.249 175.670 175.900 0.031 0.000 1.045 37 Y CA -1.772 56.442 58.100 0.190 0.000 1.028 37 Y CB 1.007 39.569 38.460 0.171 0.000 1.297 37 Y HN 0.168 nan 8.280 nan 0.000 0.463 38 F N 0.881 121.043 119.950 0.354 0.000 2.435 38 F HA 0.168 4.658 4.527 -0.062 0.000 0.316 38 F C 0.843 176.769 175.800 0.210 0.000 1.220 38 F CA -0.658 57.484 58.000 0.236 0.000 1.241 38 F CB 0.466 39.589 39.000 0.205 0.000 1.234 38 F HN 0.461 nan 8.300 nan 0.000 0.569 39 E N 0.425 120.844 120.200 0.364 0.000 2.502 39 E HA 0.243 4.557 4.350 -0.060 0.000 0.261 39 E C 0.880 177.585 176.600 0.175 0.000 0.974 39 E CA 0.489 57.018 56.400 0.214 0.000 0.936 39 E CB 0.090 29.887 29.700 0.162 0.000 0.926 39 E HN 0.891 nan 8.360 nan 0.000 0.459 40 G N 2.349 111.211 108.800 0.103 0.000 2.176 40 G HA2 -0.206 3.718 3.960 -0.060 0.000 0.253 40 G HA3 -0.206 3.718 3.960 -0.060 0.000 0.253 40 G C 0.862 175.778 174.900 0.028 0.000 0.979 40 G CA 0.104 45.238 45.100 0.058 0.000 0.641 40 G HN 1.716 nan 8.290 nan 0.000 0.530 41 G N -1.359 107.460 108.800 0.032 0.000 2.212 41 G HA2 0.166 4.090 3.960 -0.060 0.000 0.255 41 G HA3 0.166 4.090 3.960 -0.060 0.000 0.255 41 G C 0.310 175.245 174.900 0.060 0.000 1.062 41 G CA 1.424 46.412 45.100 -0.187 0.000 0.815 41 G HN 2.041 nan 8.290 nan 0.000 0.497 42 T N -1.314 113.447 114.554 0.344 0.000 2.932 42 T HA 0.642 4.957 4.350 -0.060 0.000 0.289 42 T C 1.202 176.292 174.700 0.650 0.000 1.039 42 T CA -0.553 61.799 62.100 0.419 0.000 1.024 42 T CB 0.964 69.995 68.868 0.272 0.000 1.090 42 T HN 0.000 nan 8.240 nan 0.000 0.496 43 K N 1.637 122.369 120.400 0.554 0.000 2.367 43 K HA 0.241 4.525 4.320 -0.060 0.000 0.194 43 K C 0.235 177.225 176.600 0.651 0.000 1.027 43 K CA 0.069 56.743 56.287 0.645 0.000 1.075 43 K CB 0.431 33.168 32.500 0.396 0.000 0.845 43 K HN 0.536 nan 8.250 nan 0.000 0.529 44 E N 1.303 121.726 120.200 0.371 0.000 2.319 44 E HA 0.076 4.390 4.350 -0.060 0.000 0.268 44 E C -0.219 176.235 176.600 -0.243 0.000 1.050 44 E CA -0.232 56.239 56.400 0.118 0.000 0.878 44 E CB 1.305 31.039 29.700 0.056 0.000 1.066 44 E HN -0.108 nan 8.360 nan 0.000 0.406 45 S N 2.293 117.788 115.700 -0.341 0.000 2.558 45 S HA 0.010 4.444 4.470 -0.060 0.000 0.288 45 S C -1.276 172.973 174.600 -0.585 0.000 1.318 45 S CA -1.004 56.783 58.200 -0.688 0.000 1.056 45 S CB 0.348 63.146 63.200 -0.670 0.000 0.853 45 S HN 0.272 nan 8.310 nan 0.000 0.505 46 P HA -0.020 nan 4.420 nan 0.000 0.220 46 P C -0.648 176.477 177.300 -0.291 0.000 1.148 46 P CA 0.951 63.853 63.100 -0.330 0.000 0.803 46 P CB -0.218 31.358 31.700 -0.206 0.000 0.782 47 N N -0.234 118.201 118.700 -0.441 0.000 2.621 47 N HA 0.068 4.773 4.740 -0.060 0.000 0.271 47 N C 0.490 175.776 175.510 -0.372 0.000 1.181 47 N CA -0.358 52.509 53.050 -0.305 0.000 0.805 47 N CB 1.292 39.663 38.487 -0.194 0.000 1.351 47 N HN -0.268 nan 8.380 nan 0.000 0.539 48 E N 0.225 120.274 120.200 -0.253 0.000 2.160 48 E HA -0.111 4.203 4.350 -0.060 0.000 0.195 48 E C 0.944 177.469 176.600 -0.125 0.000 0.991 48 E CA 1.175 57.460 56.400 -0.192 0.000 0.810 48 E CB 0.137 29.773 29.700 -0.108 0.000 0.742 48 E HN 0.451 nan 8.360 nan 0.000 0.466 49 S N 0.107 115.753 115.700 -0.090 0.000 2.453 49 S HA -0.072 4.362 4.470 -0.060 0.000 0.231 49 S C 1.716 176.313 174.600 -0.006 0.000 1.005 49 S CA 0.759 58.938 58.200 -0.034 0.000 0.949 49 S CB 0.021 63.212 63.200 -0.015 0.000 0.774 49 S HN 0.138 nan 8.310 nan 0.000 0.510 50 M N 0.318 119.899 119.600 -0.031 0.000 2.276 50 M HA 0.307 4.751 4.480 -0.060 0.000 0.262 50 M C 0.172 176.478 176.300 0.011 0.000 1.098 50 M CA 0.791 56.142 55.300 0.084 0.000 1.167 50 M CB -0.124 32.589 32.600 0.189 0.000 1.337 50 M HN 0.384 nan 8.290 nan 0.000 0.446 51 F N -3.320 116.550 119.950 -0.133 0.000 2.654 51 F HA 0.734 5.225 4.527 -0.060 0.000 0.308 51 F C -0.943 174.817 175.800 -0.067 0.000 1.108 51 F CA -1.422 56.484 58.000 -0.157 0.000 0.957 51 F CB 0.625 39.479 39.000 -0.244 0.000 1.309 51 F HN -0.305 nan 8.300 nan 0.000 0.446 52 T N 1.902 116.563 114.554 0.179 0.000 2.925 52 T HA 0.749 5.063 4.350 -0.060 0.000 0.285 52 T C -0.944 173.916 174.700 0.267 0.000 1.021 52 T CA -0.748 61.426 62.100 0.123 0.000 1.042 52 T CB 2.032 70.952 68.868 0.086 0.000 1.037 52 T HN 0.595 nan 8.240 nan 0.000 0.481 53 V N 2.009 122.064 119.914 0.234 0.000 2.638 53 V HA 0.481 4.565 4.120 -0.060 0.000 0.306 53 V C -0.525 175.722 176.094 0.255 0.000 1.052 53 V CA -0.921 61.584 62.300 0.342 0.000 0.885 53 V CB 1.966 34.083 31.823 0.490 0.000 0.999 53 V HN 0.868 nan 8.190 nan 0.000 0.424 54 E N 3.088 123.431 120.200 0.237 0.000 2.227 54 E HA 0.501 4.815 4.350 -0.060 0.000 0.268 54 E C -0.737 175.866 176.600 0.005 0.000 0.907 54 E CA -0.668 55.789 56.400 0.096 0.000 0.786 54 E CB 2.167 31.880 29.700 0.023 0.000 1.191 54 E HN 0.678 nan 8.360 nan 0.000 0.411 55 N N 2.338 120.973 118.700 -0.109 0.000 2.249 55 N HA 0.336 5.040 4.740 -0.060 0.000 0.296 55 N C -1.687 173.684 175.510 -0.231 0.000 1.051 55 N CA -0.511 52.349 53.050 -0.317 0.000 0.815 55 N CB 1.677 39.932 38.487 -0.386 0.000 1.487 55 N HN 0.397 nan 8.380 nan 0.000 0.475 56 K N 2.732 123.009 120.400 -0.206 0.000 2.525 56 K HA 0.196 4.481 4.320 -0.060 0.000 0.254 56 K C -1.938 174.690 176.600 0.046 0.000 0.934 56 K CA -0.668 55.553 56.287 -0.110 0.000 0.802 56 K CB 1.625 34.017 32.500 -0.180 0.000 1.295 56 K HN 0.478 nan 8.250 nan 0.000 0.433 57 Y N 3.657 123.902 120.300 -0.092 0.000 2.323 57 Y HA 0.499 5.017 4.550 -0.054 0.000 0.331 57 Y C -1.556 174.304 175.900 -0.065 0.000 1.092 57 Y CA -0.645 57.474 58.100 0.032 0.000 1.150 57 Y CB 0.739 39.208 38.460 0.015 0.000 1.200 57 Y HN 0.452 nan 8.280 nan 0.000 0.472 58 F N 7.539 126.925 119.950 -0.939 0.000 2.366 58 F HA 0.457 4.948 4.527 -0.059 0.000 0.366 58 F C -2.267 172.951 175.800 -0.971 0.000 1.096 58 F CA -2.820 54.731 58.000 -0.749 0.000 1.060 58 F CB 0.963 39.681 39.000 -0.470 0.000 1.282 58 F HN 0.426 nan 8.300 nan 0.000 0.450 59 P HA 0.119 nan 4.420 nan 0.000 0.269 59 P C -2.354 174.909 177.300 -0.063 0.000 1.215 59 P CA -0.891 62.084 63.100 -0.210 0.000 0.780 59 P CB -0.009 31.707 31.700 0.028 0.000 0.898 60 P HA 0.134 nan 4.420 nan 0.000 0.274 60 P C -0.732 176.586 177.300 0.031 0.000 1.237 60 P CA -0.047 63.074 63.100 0.034 0.000 0.793 60 P CB 0.733 32.470 31.700 0.061 0.000 0.977 61 D N 0.626 121.041 120.400 0.025 0.000 2.352 61 D HA 0.264 4.868 4.640 -0.060 0.000 0.245 61 D C -0.090 176.225 176.300 0.024 0.000 1.224 61 D CA 0.671 54.684 54.000 0.021 0.000 0.879 61 D CB 0.482 41.291 40.800 0.016 0.000 1.057 61 D HN 0.188 nan 8.370 nan 0.000 0.491 62 S N 1.412 117.128 115.700 0.027 0.000 2.535 62 S HA 0.155 4.589 4.470 -0.060 0.000 0.272 62 S C 0.473 175.089 174.600 0.026 0.000 1.149 62 S CA -0.860 57.357 58.200 0.028 0.000 0.888 62 S CB 1.308 64.531 63.200 0.038 0.000 1.110 62 S HN 0.453 nan 8.310 nan 0.000 0.463 63 K N 3.263 123.676 120.400 0.023 0.000 2.444 63 K HA 0.303 4.588 4.320 -0.060 0.000 0.193 63 K C 0.155 176.769 176.600 0.023 0.000 1.024 63 K CA 0.207 56.506 56.287 0.021 0.000 1.077 63 K CB -0.195 32.315 32.500 0.016 0.000 0.833 63 K HN 0.474 nan 8.250 nan 0.000 0.517 64 L N 1.455 122.695 121.223 0.028 0.000 2.365 64 L HA 0.434 4.738 4.340 -0.060 0.000 0.267 64 L C -0.144 176.749 176.870 0.038 0.000 1.033 64 L CA -1.409 53.449 54.840 0.030 0.000 0.802 64 L CB 1.276 43.353 42.059 0.030 0.000 1.267 64 L HN 0.023 nan 8.230 nan 0.000 0.457 65 L N 0.787 122.033 121.223 0.038 0.000 2.282 65 L HA 0.512 4.816 4.340 -0.060 0.000 0.288 65 L C 0.780 177.680 176.870 0.051 0.000 1.033 65 L CA -0.083 54.784 54.840 0.044 0.000 0.807 65 L CB 1.327 43.408 42.059 0.037 0.000 1.209 65 L HN 0.954 nan 8.230 nan 0.000 0.423 66 G N 1.978 110.817 108.800 0.065 0.000 2.179 66 G HA2 -0.188 3.736 3.960 -0.060 0.000 0.220 66 G HA3 -0.188 3.736 3.960 -0.060 0.000 0.220 66 G C 0.363 175.311 174.900 0.079 0.000 0.990 66 G CA -0.170 44.973 45.100 0.072 0.000 0.646 66 G HN 0.905 nan 8.290 nan 0.000 0.517 67 A N 0.510 123.376 122.820 0.078 0.000 2.531 67 A HA 0.593 4.877 4.320 -0.060 0.000 0.236 67 A C 1.277 178.929 177.584 0.115 0.000 1.062 67 A CA 1.073 53.158 52.037 0.080 0.000 0.760 67 A CB 0.265 19.306 19.000 0.068 0.000 0.995 67 A HN 1.842 nan 8.150 nan 0.000 0.501 68 G N 0.746 109.610 108.800 0.107 0.000 2.442 68 G HA2 0.487 4.411 3.960 -0.060 0.000 0.249 68 G HA3 0.487 4.411 3.960 -0.060 0.000 0.249 68 G C 0.473 175.475 174.900 0.168 0.000 1.263 68 G CA 0.242 45.431 45.100 0.148 0.000 0.846 68 G HN 1.156 nan 8.290 nan 0.000 0.555 69 G N -0.970 107.993 108.800 0.271 0.000 3.039 69 G HA2 0.647 4.571 3.960 -0.060 0.000 0.159 69 G HA3 0.647 4.571 3.960 -0.060 0.000 0.159 69 G C -0.602 174.419 174.900 0.201 0.000 1.284 69 G CA -0.076 45.141 45.100 0.195 0.000 0.996 69 G HN 0.847 nan 8.290 nan 0.000 0.592 70 T N -0.223 114.415 114.554 0.139 0.000 2.993 70 T HA 0.486 4.800 4.350 -0.060 0.000 0.312 70 T C -1.551 173.328 174.700 0.298 0.000 1.115 70 T CA -0.446 61.760 62.100 0.178 0.000 1.027 70 T CB 1.738 70.649 68.868 0.071 0.000 1.116 70 T HN 0.358 nan 8.240 nan 0.000 0.464 71 E N 2.341 122.749 120.200 0.347 0.000 2.191 71 E HA 0.340 4.654 4.350 -0.060 0.000 0.278 71 E C -0.601 176.167 176.600 0.280 0.000 0.972 71 E CA -0.724 55.874 56.400 0.329 0.000 0.804 71 E CB 1.057 30.934 29.700 0.295 0.000 1.110 71 E HN 0.601 nan 8.360 nan 0.000 0.394 72 H N 2.557 121.612 119.070 -0.024 0.000 2.459 72 H HA 0.288 4.808 4.556 -0.060 0.000 0.332 72 H C -0.889 174.361 175.328 -0.129 0.000 1.094 72 H CA -0.685 55.351 56.048 -0.019 0.000 1.224 72 H CB 1.007 30.797 29.762 0.047 0.000 1.449 72 H HN 0.338 nan 8.280 nan 0.000 0.484 73 F N 2.116 122.154 119.950 0.145 0.000 2.426 73 F HA 0.171 4.662 4.527 -0.060 0.000 0.348 73 F C 0.118 176.100 175.800 0.304 0.000 1.124 73 F CA -0.808 57.288 58.000 0.160 0.000 1.008 73 F CB 0.998 40.040 39.000 0.071 0.000 1.139 73 F HN 0.542 nan 8.300 nan 0.000 0.452 74 H N 2.847 122.068 119.070 0.251 0.000 2.597 74 H HA 0.498 5.020 4.556 -0.058 0.000 0.303 74 H C -0.655 174.795 175.328 0.204 0.000 1.057 74 H CA -0.802 55.356 56.048 0.183 0.000 1.261 74 H CB 1.067 30.917 29.762 0.146 0.000 1.397 74 H HN 0.248 nan 8.280 nan 0.000 0.461 75 V N 4.168 124.237 119.914 0.259 0.000 2.417 75 V HA 0.344 4.428 4.120 -0.060 0.000 0.291 75 V C 0.258 176.427 176.094 0.125 0.000 1.024 75 V CA -0.635 61.790 62.300 0.208 0.000 0.861 75 V CB 1.783 33.664 31.823 0.098 0.000 0.985 75 V HN 0.758 nan 8.190 nan 0.000 0.436 76 T N 4.130 118.773 114.554 0.148 0.000 2.786 76 T HA 0.455 4.769 4.350 -0.060 0.000 0.283 76 T C -0.247 174.498 174.700 0.074 0.000 0.992 76 T CA -0.372 61.783 62.100 0.092 0.000 0.954 76 T CB 1.593 70.517 68.868 0.094 0.000 0.934 76 T HN 0.319 nan 8.240 nan 0.000 0.440 77 V N 4.774 124.691 119.914 0.006 0.000 2.530 77 V HA 0.229 4.313 4.120 -0.060 0.000 0.282 77 V C 0.993 177.081 176.094 -0.011 0.000 1.048 77 V CA -0.138 62.117 62.300 -0.074 0.000 0.997 77 V CB 1.177 32.937 31.823 -0.104 0.000 0.987 77 V HN 0.764 nan 8.190 nan 0.000 0.477 78 K N 3.187 123.580 120.400 -0.011 0.000 2.360 78 K HA 0.507 4.791 4.320 -0.060 0.000 0.196 78 K C 0.182 176.822 176.600 0.066 0.000 1.049 78 K CA 0.429 56.737 56.287 0.034 0.000 1.049 78 K CB 1.354 33.873 32.500 0.031 0.000 0.881 78 K HN 0.702 nan 8.250 nan 0.000 0.542 79 A N 0.432 123.321 122.820 0.116 0.000 2.609 79 A HA 0.692 4.976 4.320 -0.060 0.000 0.291 79 A C -1.295 176.443 177.584 0.258 0.000 1.096 79 A CA -0.561 51.573 52.037 0.161 0.000 0.684 79 A CB 0.942 20.036 19.000 0.157 0.000 1.282 79 A HN 0.060 nan 8.150 nan 0.000 0.412 80 A N -0.172 122.744 122.820 0.160 0.000 2.540 80 A HA 0.572 4.857 4.320 -0.060 0.000 0.239 80 A C 0.861 178.497 177.584 0.086 0.000 1.061 80 A CA 1.160 53.271 52.037 0.123 0.000 0.758 80 A CB -0.442 18.595 19.000 0.060 0.000 0.991 80 A HN 2.709 nan 8.150 nan 0.000 0.502 81 G N 0.071 108.859 108.800 -0.021 0.000 2.315 81 G HA2 0.472 4.396 3.960 -0.060 0.000 0.294 81 G HA3 0.472 4.396 3.960 -0.060 0.000 0.294 81 G C -0.872 173.830 174.900 -0.330 0.000 1.300 81 G CA -0.137 44.788 45.100 -0.291 0.000 0.843 81 G HN 0.889 nan 8.290 nan 0.000 0.527 82 T N 1.817 116.169 114.554 -0.335 0.000 2.947 82 T HA 0.471 4.786 4.350 -0.060 0.000 0.337 82 T C -0.699 173.923 174.700 -0.131 0.000 1.139 82 T CA -0.387 61.617 62.100 -0.160 0.000 0.992 82 T CB 0.110 68.922 68.868 -0.093 0.000 1.043 82 T HN 0.443 nan 8.240 nan 0.000 0.498 83 H N 2.059 121.181 119.070 0.088 0.000 2.652 83 H HA 0.508 5.028 4.556 -0.060 0.000 0.298 83 H C 0.097 175.444 175.328 0.030 0.000 1.076 83 H CA -0.521 55.577 56.048 0.083 0.000 1.360 83 H CB 1.067 30.813 29.762 -0.027 0.000 1.421 83 H HN 0.658 nan 8.280 nan 0.000 0.464 84 A N 4.159 127.114 122.820 0.225 0.000 2.289 84 A HA 0.390 4.674 4.320 -0.060 0.000 0.298 84 A C 0.073 177.673 177.584 0.028 0.000 1.208 84 A CA -0.602 51.488 52.037 0.088 0.000 0.845 84 A CB 0.391 19.520 19.000 0.214 0.000 1.125 84 A HN 0.476 nan 8.150 nan 0.000 0.517 85 V N 4.904 124.722 119.914 -0.160 0.000 2.313 85 V HA 0.275 4.359 4.120 -0.060 0.000 0.278 85 V C -0.570 175.484 176.094 -0.066 0.000 1.017 85 V CA -0.786 61.517 62.300 0.006 0.000 0.823 85 V CB 0.836 32.589 31.823 -0.117 0.000 1.010 85 V HN 0.840 nan 8.190 nan 0.000 0.443 86 N N 6.143 124.911 118.700 0.114 0.000 2.479 86 N HA 0.615 5.319 4.740 -0.060 0.000 0.261 86 N C -0.985 174.518 175.510 -0.013 0.000 0.979 86 N CA -0.270 52.791 53.050 0.018 0.000 0.930 86 N CB 2.456 41.002 38.487 0.098 0.000 1.172 86 N HN 0.496 nan 8.380 nan 0.000 0.499 87 L N 0.905 122.097 121.223 -0.051 0.000 2.333 87 L HA 0.623 4.927 4.340 -0.060 0.000 0.269 87 L C 0.107 177.167 176.870 0.318 0.000 1.010 87 L CA -0.601 54.236 54.840 -0.006 0.000 0.818 87 L CB 2.134 44.075 42.059 -0.197 0.000 1.306 87 L HN 0.256 nan 8.230 nan 0.000 0.430 88 T N -0.054 114.721 114.554 0.368 0.000 2.886 88 T HA 0.312 4.626 4.350 -0.060 0.000 0.292 88 T C -1.330 173.460 174.700 0.150 0.000 1.012 88 T CA -0.440 61.832 62.100 0.287 0.000 0.982 88 T CB 1.295 70.264 68.868 0.168 0.000 1.018 88 T HN 0.252 nan 8.240 nan 0.000 0.451 89 Y N 5.737 125.786 120.300 -0.419 0.000 2.383 89 Y HA 0.656 5.173 4.550 -0.056 0.000 0.344 89 Y C -0.120 175.695 175.900 -0.142 0.000 0.986 89 Y CA -0.884 56.769 58.100 -0.744 0.000 1.175 89 Y CB 0.294 37.881 38.460 -1.455 0.000 1.152 89 Y HN 0.711 nan 8.280 nan 0.000 0.511 90 M N 3.984 123.426 119.600 -0.263 0.000 2.682 90 M HA 0.581 5.025 4.480 -0.060 0.000 0.272 90 M C -1.790 174.104 176.300 -0.676 0.000 1.232 90 M CA -1.063 54.053 55.300 -0.307 0.000 0.849 90 M CB 2.038 34.522 32.600 -0.193 0.000 1.695 90 M HN 0.361 nan 8.290 nan 0.000 0.481 91 R N 1.583 121.382 120.500 -1.168 0.000 2.234 91 R HA 0.341 4.646 4.340 -0.060 0.000 0.324 91 R C -1.778 174.002 176.300 -0.866 0.000 1.054 91 R CA -1.548 53.799 56.100 -1.254 0.000 0.912 91 R CB 0.883 29.994 30.300 -1.982 0.000 1.030 91 R HN 0.462 nan 8.270 nan 0.000 0.455 92 P HA -0.157 nan 4.420 nan 0.000 0.221 92 P C 0.639 177.798 177.300 -0.234 0.000 1.150 92 P CA 1.135 63.979 63.100 -0.427 0.000 0.800 92 P CB 0.042 31.485 31.700 -0.428 0.000 0.787 93 W N -0.237 120.930 121.300 -0.222 0.000 3.047 93 W HA 0.205 4.858 4.660 -0.012 0.000 0.250 93 W C 0.911 177.341 176.519 -0.148 0.000 1.314 93 W CA 0.773 58.021 57.345 -0.162 0.000 1.540 93 W CB -1.416 27.965 29.460 -0.132 0.000 1.127 93 W HN -0.264 nan 8.180 nan 0.000 0.679 94 T N -0.051 114.108 114.554 -0.658 0.000 3.038 94 T HA 0.409 4.723 4.350 -0.060 0.000 0.244 94 T C 1.181 175.684 174.700 -0.329 0.000 1.016 94 T CA 0.966 62.747 62.100 -0.531 0.000 1.098 94 T CB -0.334 68.061 68.868 -0.788 0.000 0.954 94 T HN 0.471 nan 8.240 nan 0.000 0.469 95 G N 2.653 111.239 108.800 -0.356 0.000 2.760 95 G HA2 -0.089 3.835 3.960 -0.060 0.000 0.246 95 G HA3 -0.089 3.835 3.960 -0.060 0.000 0.246 95 G C -2.898 171.887 174.900 -0.191 0.000 1.359 95 G CA -0.692 44.270 45.100 -0.230 0.000 0.861 95 G HN 0.340 nan 8.290 nan 0.000 0.541 96 P HA 0.588 nan 4.420 nan 0.000 0.281 96 P C -0.087 177.195 177.300 -0.031 0.000 1.264 96 P CA 0.276 63.343 63.100 -0.056 0.000 0.824 96 P CB 1.728 33.423 31.700 -0.008 0.000 1.092 97 S N -1.490 114.209 115.700 -0.002 0.000 2.740 97 S HA 0.226 4.661 4.470 -0.060 0.000 0.300 97 S C 1.195 175.838 174.600 0.071 0.000 1.147 97 S CA -0.506 57.715 58.200 0.036 0.000 0.871 97 S CB 0.701 63.921 63.200 0.033 0.000 1.173 97 S HN 0.647 nan 8.310 nan 0.000 0.510 98 H N 0.457 119.533 119.070 0.010 0.000 2.387 98 H HA -0.116 4.404 4.556 -0.060 0.000 0.299 98 H C 0.395 175.737 175.328 0.023 0.000 1.099 98 H CA 2.194 58.252 56.048 0.017 0.000 1.315 98 H CB -0.224 29.546 29.762 0.014 0.000 1.380 98 H HN 0.645 nan 8.280 nan 0.000 0.513 99 D N 0.601 120.988 120.400 -0.020 0.000 2.347 99 D HA -0.013 4.592 4.640 -0.060 0.000 0.215 99 D C 0.513 176.786 176.300 -0.046 0.000 0.976 99 D CA 0.200 54.161 54.000 -0.065 0.000 0.884 99 D CB -0.018 40.794 40.800 0.021 0.000 0.915 99 D HN 0.129 nan 8.370 nan 0.000 0.526 100 S N 0.923 116.613 115.700 -0.017 0.000 2.558 100 S HA -0.056 4.378 4.470 -0.060 0.000 0.288 100 S C 0.475 175.084 174.600 0.014 0.000 1.318 100 S CA -0.147 58.062 58.200 0.016 0.000 1.056 100 S CB 1.093 64.308 63.200 0.025 0.000 0.853 100 S HN 0.188 nan 8.310 nan 0.000 0.505 101 E N 1.966 122.183 120.200 0.029 0.000 2.384 101 E HA 0.115 4.429 4.350 -0.060 0.000 0.266 101 E C -0.188 176.505 176.600 0.154 0.000 1.012 101 E CA 0.073 56.508 56.400 0.059 0.000 0.901 101 E CB 0.459 30.165 29.700 0.011 0.000 0.967 101 E HN 0.415 nan 8.360 nan 0.000 0.435 102 R N 2.987 123.630 120.500 0.238 0.000 2.807 102 R HA 0.489 4.793 4.340 -0.060 0.000 0.276 102 R C -1.328 175.200 176.300 0.380 0.000 0.979 102 R CA -0.838 55.457 56.100 0.325 0.000 0.928 102 R CB 1.514 31.902 30.300 0.146 0.000 1.191 102 R HN 0.438 nan 8.270 nan 0.000 0.471 103 F N 0.326 120.370 119.950 0.156 0.000 2.547 103 F HA 0.499 4.990 4.527 -0.060 0.000 0.316 103 F C -1.228 174.476 175.800 -0.159 0.000 1.121 103 F CA -0.187 57.757 58.000 -0.093 0.000 0.911 103 F CB 2.424 41.187 39.000 -0.397 0.000 1.179 103 F HN 0.314 nan 8.300 nan 0.000 0.443 104 T N 5.571 119.458 114.554 -1.112 0.000 2.916 104 T HA 0.638 4.952 4.350 -0.060 0.000 0.298 104 T C -1.662 172.327 174.700 -1.185 0.000 1.031 104 T CA -0.643 60.913 62.100 -0.906 0.000 0.993 104 T CB 1.764 70.293 68.868 -0.565 0.000 1.045 104 T HN 0.572 nan 8.240 nan 0.000 0.454 105 V N 3.397 122.775 119.914 -0.894 0.000 2.925 105 V HA 0.686 4.770 4.120 -0.060 0.000 0.311 105 V C -1.957 173.738 176.094 -0.664 0.000 1.104 105 V CA -0.798 61.126 62.300 -0.626 0.000 0.954 105 V CB 1.871 33.521 31.823 -0.289 0.000 1.022 105 V HN 0.880 nan 8.190 nan 0.000 0.427 106 Y N 5.520 125.733 120.300 -0.146 0.000 2.341 106 Y HA 0.652 5.167 4.550 -0.059 0.000 0.337 106 Y C 0.039 175.874 175.900 -0.107 0.000 1.014 106 Y CA -0.761 57.275 58.100 -0.107 0.000 1.111 106 Y CB 1.656 40.065 38.460 -0.086 0.000 1.194 106 Y HN 0.399 nan 8.280 nan 0.000 0.462 107 L N 4.418 125.665 121.223 0.040 0.000 2.294 107 L HA 0.489 4.793 4.340 -0.060 0.000 0.283 107 L C -0.358 176.574 176.870 0.102 0.000 1.015 107 L CA -0.706 54.137 54.840 0.004 0.000 0.831 107 L CB 1.343 43.352 42.059 -0.083 0.000 1.217 107 L HN 0.516 nan 8.230 nan 0.000 0.420 108 K N 3.231 123.661 120.400 0.049 0.000 2.293 108 K HA 0.743 5.027 4.320 -0.060 0.000 0.267 108 K C -0.893 175.742 176.600 0.058 0.000 1.010 108 K CA -0.330 55.986 56.287 0.049 0.000 0.875 108 K CB 1.576 34.079 32.500 0.004 0.000 1.106 108 K HN 0.680 nan 8.250 nan 0.000 0.450 109 A N 4.502 127.381 122.820 0.098 0.000 2.343 109 A HA 0.454 4.738 4.320 -0.060 0.000 0.316 109 A C -0.822 176.800 177.584 0.063 0.000 1.104 109 A CA -0.965 51.128 52.037 0.094 0.000 0.768 109 A CB 0.794 19.884 19.000 0.150 0.000 1.213 109 A HN 0.826 nan 8.150 nan 0.000 0.456 110 N N 0.000 118.727 118.700 0.045 0.000 1.763 110 N HA 0.000 4.704 4.740 -0.060 0.000 0.220 110 N CA 0.000 53.068 53.050 0.031 0.000 0.885 110 N CB 0.000 38.499 38.487 0.020 0.000 1.341 110 N HN 0.000 nan 8.380 nan 0.000 0.667