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 1pzi_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 P HA 0.246 nan 4.420 nan 0.000 0.269 2 P C -0.151 177.155 177.300 0.009 0.000 1.211 2 P CA 0.134 63.242 63.100 0.013 0.000 0.781 2 P CB 0.463 32.177 31.700 0.024 0.000 0.877 3 Q N -0.870 118.933 119.800 0.005 0.000 2.214 3 Q HA 0.128 4.468 4.340 0.001 0.000 0.229 3 Q C 0.327 176.326 176.000 -0.001 0.000 0.835 3 Q CA 0.344 56.148 55.803 0.002 0.000 0.953 3 Q CB 0.819 29.557 28.738 -0.000 0.000 1.131 3 Q HN 0.746 nan 8.270 nan 0.000 0.501 4 T N -3.561 110.992 114.554 -0.001 0.000 2.816 4 T HA 0.399 4.749 4.350 0.001 0.000 0.299 4 T C 0.592 175.288 174.700 -0.007 0.000 1.230 4 T CA -0.773 61.323 62.100 -0.006 0.000 1.007 4 T CB 1.102 69.965 68.868 -0.009 0.000 1.289 4 T HN 0.026 nan 8.240 nan 0.000 0.508 5 I N 0.568 121.128 120.570 -0.016 0.000 2.315 5 I HA -0.110 4.060 4.170 0.001 0.000 0.248 5 I C 2.267 178.370 176.117 -0.023 0.000 1.117 5 I CA 1.626 62.911 61.300 -0.025 0.000 1.404 5 I CB -0.188 37.788 38.000 -0.040 0.000 1.071 5 I HN 0.870 nan 8.210 nan 0.000 0.419 6 T N 0.115 114.656 114.554 -0.021 0.000 2.777 6 T HA -0.236 4.115 4.350 0.001 0.000 0.266 6 T C 1.741 176.438 174.700 -0.006 0.000 1.040 6 T CA 1.716 63.805 62.100 -0.019 0.000 1.141 6 T CB -0.219 68.637 68.868 -0.021 0.000 0.868 6 T HN 0.474 nan 8.240 nan 0.000 0.444 7 E N 0.510 120.708 120.200 -0.003 0.000 2.085 7 E HA -0.131 4.220 4.350 0.001 0.000 0.194 7 E C 2.213 178.825 176.600 0.019 0.000 0.994 7 E CA 0.925 57.326 56.400 0.003 0.000 0.801 7 E CB -0.209 29.491 29.700 0.001 0.000 0.743 7 E HN 0.410 nan 8.360 nan 0.000 0.453 8 L N 0.257 121.500 121.223 0.033 0.000 2.017 8 L HA -0.186 4.154 4.340 0.001 0.000 0.208 8 L C 2.639 179.599 176.870 0.149 0.000 1.073 8 L CA 1.557 56.449 54.840 0.087 0.000 0.745 8 L CB -0.389 41.711 42.059 0.068 0.000 0.894 8 L HN 0.350 nan 8.230 nan 0.000 0.432 9 c N -0.505 118.134 118.600 0.065 0.000 2.411 9 c HA -0.128 4.443 4.570 0.001 0.000 0.279 9 c C 2.822 176.971 174.090 0.099 0.000 1.288 9 c CA 1.434 57.789 56.329 0.043 0.000 1.764 9 c CB -0.933 41.553 42.510 -0.041 0.000 1.974 9 c HN 0.649 nan 8.230 nan 0.000 0.498 10 S N 0.051 115.785 115.700 0.057 0.000 2.607 10 S HA -0.024 4.447 4.470 0.001 0.000 0.224 10 S C 1.330 175.932 174.600 0.003 0.000 0.969 10 S CA 0.409 58.628 58.200 0.030 0.000 0.927 10 S CB -0.353 62.850 63.200 0.006 0.000 0.772 10 S HN 0.713 nan 8.310 nan 0.000 0.533 11 E N -0.094 120.091 120.200 -0.025 0.000 2.478 11 E HA 0.062 4.412 4.350 0.001 0.000 0.194 11 E C -0.784 175.561 176.600 -0.424 0.000 1.045 11 E CA 0.398 56.647 56.400 -0.251 0.000 0.868 11 E CB 0.285 29.745 29.700 -0.399 0.000 0.885 11 E HN 0.521 nan 8.360 nan 0.000 0.505 12 Y N 0.102 120.420 120.300 0.030 0.000 2.446 12 Y HA 0.363 4.913 4.550 0.000 0.000 0.345 12 Y C 0.398 176.351 175.900 0.089 0.000 0.984 12 Y CA -1.143 57.008 58.100 0.084 0.000 1.058 12 Y CB 1.151 39.670 38.460 0.099 0.000 1.220 12 Y HN -0.287 nan 8.280 nan 0.000 0.455 13 R N 1.045 121.714 120.500 0.282 0.000 2.582 13 R HA 0.174 4.514 4.340 0.001 0.000 0.271 13 R C -0.190 176.280 176.300 0.283 0.000 1.078 13 R CA -0.263 55.966 56.100 0.215 0.000 1.127 13 R CB 0.085 30.483 30.300 0.164 0.000 1.038 13 R HN 0.902 nan 8.270 nan 0.000 0.500 14 N N -1.038 117.787 118.700 0.208 0.000 2.754 14 N HA -0.193 4.547 4.740 0.001 0.000 0.248 14 N C -0.886 174.765 175.510 0.235 0.000 1.093 14 N CA 1.163 54.350 53.050 0.228 0.000 0.699 14 N CB -0.972 37.679 38.487 0.274 0.000 1.016 14 N HN 0.783 nan 8.380 nan 0.000 0.552 15 T N -2.386 112.245 114.554 0.127 0.000 2.940 15 T HA 0.701 5.051 4.350 0.001 0.000 0.288 15 T C -0.477 174.244 174.700 0.035 0.000 1.045 15 T CA -0.822 61.285 62.100 0.011 0.000 1.018 15 T CB 2.782 71.578 68.868 -0.119 0.000 1.151 15 T HN 0.298 nan 8.240 nan 0.000 0.529 16 Q N 0.191 120.006 119.800 0.026 0.000 2.575 16 Q HA 0.529 4.869 4.340 0.001 0.000 0.290 16 Q C -1.741 174.272 176.000 0.022 0.000 0.963 16 Q CA -1.213 54.601 55.803 0.019 0.000 0.783 16 Q CB 1.364 30.114 28.738 0.019 0.000 1.467 16 Q HN 0.532 nan 8.270 nan 0.000 0.402 17 I N 2.100 122.653 120.570 -0.028 0.000 2.342 17 I HA 0.311 4.481 4.170 0.001 0.000 0.291 17 I C -0.840 175.244 176.117 -0.054 0.000 1.010 17 I CA -0.479 60.806 61.300 -0.024 0.000 1.308 17 I CB 0.316 38.286 38.000 -0.050 0.000 1.400 17 I HN 0.628 nan 8.210 nan 0.000 0.488 18 Y N 3.878 124.127 120.300 -0.084 0.000 2.330 18 Y HA 0.252 4.802 4.550 0.000 0.000 0.336 18 Y C 0.710 176.540 175.900 -0.117 0.000 1.036 18 Y CA -0.382 57.677 58.100 -0.069 0.000 1.125 18 Y CB 1.507 39.928 38.460 -0.066 0.000 1.194 18 Y HN 0.424 nan 8.280 nan 0.000 0.469 19 T N 5.367 119.922 114.554 0.002 0.000 2.727 19 T HA 0.253 4.604 4.350 0.001 0.000 0.298 19 T C 1.094 175.756 174.700 -0.064 0.000 0.942 19 T CA -0.369 61.706 62.100 -0.041 0.000 0.997 19 T CB 0.502 69.341 68.868 -0.049 0.000 0.917 19 T HN 0.471 nan 8.240 nan 0.000 0.487 20 I N 1.913 122.396 120.570 -0.146 0.000 2.556 20 I HA 0.089 4.259 4.170 0.001 0.000 0.251 20 I C 1.356 177.349 176.117 -0.206 0.000 1.105 20 I CA 0.439 61.560 61.300 -0.299 0.000 1.436 20 I CB -1.062 36.598 38.000 -0.567 0.000 1.139 20 I HN 0.647 nan 8.210 nan 0.000 0.438 21 N N 2.869 121.491 118.700 -0.129 0.000 2.686 21 N HA -0.230 4.510 4.740 0.001 0.000 0.261 21 N C -0.785 174.698 175.510 -0.046 0.000 1.001 21 N CA 0.857 53.867 53.050 -0.065 0.000 0.764 21 N CB -0.831 37.629 38.487 -0.045 0.000 0.898 21 N HN 0.525 nan 8.380 nan 0.000 0.544 22 D N -1.029 119.352 120.400 -0.032 0.000 2.720 22 D HA 0.193 4.833 4.640 0.001 0.000 0.239 22 D C -0.848 175.563 176.300 0.184 0.000 1.218 22 D CA -0.558 53.477 54.000 0.058 0.000 0.748 22 D CB 0.725 41.558 40.800 0.054 0.000 1.387 22 D HN 0.358 nan 8.370 nan 0.000 0.438 23 K N 1.292 121.817 120.400 0.208 0.000 2.120 23 K HA 0.467 4.788 4.320 0.001 0.000 0.245 23 K C 0.110 176.935 176.600 0.375 0.000 1.024 23 K CA -0.556 55.873 56.287 0.236 0.000 0.906 23 K CB 0.827 33.390 32.500 0.106 0.000 1.051 23 K HN 0.407 nan 8.250 nan 0.000 0.491 24 I N 2.448 123.165 120.570 0.245 0.000 2.496 24 I HA -0.073 4.097 4.170 0.001 0.000 0.285 24 I C 1.498 177.691 176.117 0.127 0.000 1.080 24 I CA -0.231 61.077 61.300 0.013 0.000 1.404 24 I CB 0.852 38.896 38.000 0.073 0.000 1.403 24 I HN 0.631 nan 8.210 nan 0.000 0.539 25 L N 4.941 126.164 121.223 -0.000 0.000 2.049 25 L HA 0.023 4.363 4.340 0.001 0.000 0.203 25 L C 0.944 177.902 176.870 0.147 0.000 1.074 25 L CA 1.123 56.025 54.840 0.102 0.000 0.749 25 L CB 0.218 42.316 42.059 0.065 0.000 0.907 25 L HN 0.806 nan 8.230 nan 0.000 0.439 26 S N -2.352 113.331 115.700 -0.028 0.000 2.569 26 S HA 0.381 4.851 4.470 0.001 0.000 0.280 26 S C -1.241 173.187 174.600 -0.287 0.000 1.111 26 S CA -0.639 57.475 58.200 -0.143 0.000 0.887 26 S CB 1.944 65.083 63.200 -0.102 0.000 1.095 26 S HN 0.191 nan 8.310 nan 0.000 0.476 27 Y N 1.103 121.017 120.300 -0.643 0.000 2.391 27 Y HA 0.662 5.212 4.550 0.001 0.000 0.341 27 Y C -0.976 174.720 175.900 -0.340 0.000 0.965 27 Y CA -0.209 57.570 58.100 -0.536 0.000 1.067 27 Y CB 2.135 40.107 38.460 -0.813 0.000 1.199 27 Y HN 0.845 nan 8.280 nan 0.000 0.450 28 T N 6.301 120.428 114.554 -0.712 0.000 2.861 28 T HA 0.332 4.682 4.350 0.001 0.000 0.287 28 T C -1.580 172.723 174.700 -0.663 0.000 1.003 28 T CA -0.785 61.011 62.100 -0.507 0.000 0.977 28 T CB 1.443 70.138 68.868 -0.289 0.000 0.996 28 T HN 0.696 nan 8.240 nan 0.000 0.448 29 E N 1.616 121.575 120.200 -0.402 0.000 2.263 29 E HA 0.533 4.883 4.350 0.001 0.000 0.268 29 E C -1.438 175.087 176.600 -0.124 0.000 0.884 29 E CA -0.553 55.683 56.400 -0.274 0.000 0.766 29 E CB 1.529 31.155 29.700 -0.123 0.000 1.196 29 E HN 0.537 nan 8.360 nan 0.000 0.416 30 S N 4.274 119.916 115.700 -0.097 0.000 2.532 30 S HA 0.378 4.849 4.470 0.001 0.000 0.299 30 S C 0.185 174.764 174.600 -0.035 0.000 1.105 30 S CA -0.669 57.496 58.200 -0.059 0.000 1.018 30 S CB 0.873 64.036 63.200 -0.062 0.000 1.021 30 S HN 0.663 nan 8.310 nan 0.000 0.483 31 M N 3.732 123.319 119.600 -0.022 0.000 2.475 31 M HA 0.593 5.073 4.480 0.001 0.000 0.283 31 M C 0.375 176.667 176.300 -0.013 0.000 1.165 31 M CA -0.566 54.727 55.300 -0.012 0.000 0.976 31 M CB 0.241 32.838 32.600 -0.005 0.000 1.428 31 M HN 0.482 nan 8.290 nan 0.000 0.495 32 A N 1.486 124.295 122.820 -0.018 0.000 2.425 32 A HA 0.612 4.933 4.320 0.001 0.000 0.249 32 A C 0.844 178.420 177.584 -0.014 0.000 1.084 32 A CA -0.069 51.959 52.037 -0.016 0.000 0.781 32 A CB -0.173 18.816 19.000 -0.020 0.000 1.019 32 A HN 0.617 nan 8.150 nan 0.000 0.490 33 G N 1.256 110.049 108.800 -0.011 0.000 2.202 33 G HA2 0.349 4.309 3.960 0.001 0.000 0.251 33 G HA3 0.349 4.309 3.960 0.001 0.000 0.251 33 G C 0.483 175.377 174.900 -0.011 0.000 1.219 33 G CA 0.218 45.313 45.100 -0.009 0.000 0.943 33 G HN 0.922 nan 8.290 nan 0.000 0.465 34 K N 0.656 121.051 120.400 -0.009 0.000 3.446 34 K HA -0.145 4.176 4.320 0.001 0.000 0.312 34 K C 0.777 177.370 176.600 -0.013 0.000 1.329 34 K CA 1.147 57.428 56.287 -0.010 0.000 0.935 34 K CB -0.997 31.496 32.500 -0.012 0.000 1.281 34 K HN 0.662 nan 8.250 nan 0.000 0.457 35 R N 0.488 120.979 120.500 -0.015 0.000 2.661 35 R HA 0.117 4.458 4.340 0.001 0.000 0.429 35 R C -0.706 175.580 176.300 -0.023 0.000 1.044 35 R CA -0.307 55.781 56.100 -0.020 0.000 1.065 35 R CB 0.442 30.726 30.300 -0.026 0.000 1.377 35 R HN 0.127 nan 8.270 nan 0.000 0.600 36 E N 2.667 122.858 120.200 -0.015 0.000 1.881 36 E HA 0.145 4.496 4.350 0.001 0.000 0.264 36 E C 0.586 177.176 176.600 -0.017 0.000 1.243 36 E CA 0.293 56.684 56.400 -0.015 0.000 0.965 36 E CB 0.218 29.915 29.700 -0.006 0.000 1.055 36 E HN 0.288 nan 8.360 nan 0.000 0.412 37 M N -1.070 118.509 119.600 -0.035 0.000 2.773 37 M HA 0.628 5.109 4.480 0.001 0.000 0.270 37 M C -1.559 174.687 176.300 -0.091 0.000 1.238 37 M CA -1.154 54.120 55.300 -0.042 0.000 0.832 37 M CB 1.520 34.099 32.600 -0.035 0.000 1.672 37 M HN -0.021 nan 8.290 nan 0.000 0.480 38 V N 1.723 121.577 119.914 -0.101 0.000 2.735 38 V HA 0.675 4.795 4.120 0.001 0.000 0.310 38 V C -0.934 175.059 176.094 -0.169 0.000 1.061 38 V CA -0.520 61.657 62.300 -0.205 0.000 0.913 38 V CB 2.226 33.945 31.823 -0.173 0.000 1.005 38 V HN 0.745 nan 8.190 nan 0.000 0.428 39 I N 5.623 126.042 120.570 -0.251 0.000 2.466 39 I HA 0.579 4.750 4.170 0.001 0.000 0.289 39 I C -0.539 175.451 176.117 -0.212 0.000 1.026 39 I CA -0.529 60.669 61.300 -0.169 0.000 1.078 39 I CB 1.884 39.792 38.000 -0.152 0.000 1.249 39 I HN 0.578 nan 8.210 nan 0.000 0.429 40 I N 2.505 123.003 120.570 -0.119 0.000 2.693 40 I HA 0.837 5.007 4.170 0.001 0.000 0.303 40 I C -0.230 175.778 176.117 -0.182 0.000 1.025 40 I CA -0.329 60.870 61.300 -0.170 0.000 1.086 40 I CB 2.289 40.199 38.000 -0.151 0.000 1.268 40 I HN 0.587 nan 8.210 nan 0.000 0.440 41 T N 0.562 114.940 114.554 -0.294 0.000 2.887 41 T HA 0.735 5.085 4.350 0.001 0.000 0.292 41 T C -0.933 173.500 174.700 -0.446 0.000 1.087 41 T CA -0.574 61.389 62.100 -0.229 0.000 1.009 41 T CB 1.832 70.637 68.868 -0.105 0.000 1.203 41 T HN 0.484 nan 8.240 nan 0.000 0.518 42 F N 0.013 120.020 119.950 0.093 0.000 2.593 42 F HA 0.602 5.129 4.527 0.000 0.000 0.320 42 F C 1.701 177.544 175.800 0.073 0.000 1.060 42 F CA -1.386 56.676 58.000 0.103 0.000 0.940 42 F CB 2.027 41.107 39.000 0.132 0.000 1.268 42 F HN 0.646 nan 8.300 nan 0.000 0.475 43 K N 0.356 120.921 120.400 0.275 0.000 2.127 43 K HA -0.258 4.062 4.320 0.001 0.000 0.212 43 K C 1.993 178.680 176.600 0.145 0.000 1.050 43 K CA 2.309 58.697 56.287 0.169 0.000 0.929 43 K CB -0.250 32.340 32.500 0.150 0.000 0.715 43 K HN 0.750 nan 8.250 nan 0.000 0.457 44 S N -1.371 114.436 115.700 0.180 0.000 2.442 44 S HA -0.076 4.395 4.470 0.001 0.000 0.236 44 S C 1.489 176.156 174.600 0.112 0.000 1.007 44 S CA 1.290 59.569 58.200 0.133 0.000 0.965 44 S CB -0.101 63.182 63.200 0.138 0.000 0.773 44 S HN 0.570 nan 8.310 nan 0.000 0.504 45 G N 0.317 109.190 108.800 0.122 0.000 2.176 45 G HA2 -0.185 3.775 3.960 0.001 0.000 0.232 45 G HA3 -0.185 3.775 3.960 0.001 0.000 0.232 45 G C -0.193 174.734 174.900 0.045 0.000 0.986 45 G CA 0.039 45.180 45.100 0.069 0.000 0.643 45 G HN 0.539 nan 8.290 nan 0.000 0.522 46 E N 0.872 121.132 120.200 0.101 0.000 2.383 46 E HA 0.519 4.869 4.350 0.001 0.000 0.264 46 E C -0.225 176.317 176.600 -0.096 0.000 1.050 46 E CA 0.483 56.872 56.400 -0.019 0.000 0.896 46 E CB 1.169 30.943 29.700 0.124 0.000 0.982 46 E HN 0.186 nan 8.360 nan 0.000 0.424 47 T N 2.279 116.533 114.554 -0.499 0.000 2.916 47 T HA 0.579 4.929 4.350 0.001 0.000 0.298 47 T C -0.972 173.259 174.700 -0.781 0.000 1.031 47 T CA -0.544 61.311 62.100 -0.409 0.000 0.993 47 T CB 0.436 69.157 68.868 -0.245 0.000 1.045 47 T HN 0.212 nan 8.240 nan 0.000 0.454 48 F N 1.672 121.600 119.950 -0.037 0.000 2.599 48 F HA 0.584 5.112 4.527 0.001 0.000 0.311 48 F C -0.015 175.763 175.800 -0.037 0.000 1.076 48 F CA -1.055 56.925 58.000 -0.033 0.000 0.937 48 F CB 2.141 41.140 39.000 -0.002 0.000 1.282 48 F HN 0.489 nan 8.300 nan 0.000 0.460 49 Q N 0.416 120.321 119.800 0.175 0.000 2.387 49 Q HA 0.834 5.174 4.340 0.001 0.000 0.273 49 Q C -1.970 174.099 176.000 0.115 0.000 1.089 49 Q CA -1.117 54.740 55.803 0.090 0.000 0.824 49 Q CB 2.551 31.317 28.738 0.047 0.000 1.367 49 Q HN 0.434 nan 8.270 nan 0.000 0.443 50 V N 1.974 121.928 119.914 0.068 0.000 2.370 50 V HA 0.211 4.332 4.120 0.001 0.000 0.279 50 V C -0.076 176.056 176.094 0.065 0.000 1.029 50 V CA -0.542 61.805 62.300 0.078 0.000 0.870 50 V CB 1.101 32.951 31.823 0.046 0.000 0.984 50 V HN 0.792 nan 8.190 nan 0.000 0.451 51 E N 2.561 122.823 120.200 0.104 0.000 2.383 51 E HA 0.223 4.574 4.350 0.001 0.000 0.264 51 E C -0.368 176.289 176.600 0.096 0.000 1.050 51 E CA -0.450 56.011 56.400 0.101 0.000 0.896 51 E CB 1.287 31.072 29.700 0.141 0.000 0.982 51 E HN 0.504 nan 8.360 nan 0.000 0.424 52 V N 4.856 124.807 119.914 0.062 0.000 2.752 52 V HA -0.078 4.043 4.120 0.001 0.000 0.306 52 V C -1.990 174.183 176.094 0.131 0.000 1.099 52 V CA -0.634 61.700 62.300 0.056 0.000 1.240 52 V CB -0.232 31.605 31.823 0.024 0.000 0.887 52 V HN 0.639 nan 8.190 nan 0.000 0.499 53 P HA 0.423 nan 4.420 nan 0.000 0.268 53 P C 0.246 177.648 177.300 0.171 0.000 1.205 53 P CA 0.483 63.712 63.100 0.215 0.000 0.771 53 P CB 0.846 32.590 31.700 0.074 0.000 0.858 54 G N -0.100 108.822 108.800 0.204 0.000 2.634 54 G HA2 0.244 4.204 3.960 0.001 0.000 0.309 54 G HA3 0.244 4.204 3.960 0.001 0.000 0.309 54 G C 0.563 175.432 174.900 -0.051 0.000 1.299 54 G CA -0.138 44.964 45.100 0.002 0.000 0.798 54 G HN 0.269 nan 8.290 nan 0.000 0.490 55 S N -0.351 115.295 115.700 -0.089 0.000 2.447 55 S HA -0.128 4.342 4.470 0.001 0.000 0.233 55 S C 2.223 176.746 174.600 -0.128 0.000 1.006 55 S CA 2.078 60.230 58.200 -0.079 0.000 0.957 55 S CB -0.269 62.890 63.200 -0.068 0.000 0.773 55 S HN 0.608 nan 8.310 nan 0.000 0.507 56 Q N 0.296 119.940 119.800 -0.259 0.000 2.369 56 Q HA -0.058 4.283 4.340 0.001 0.000 0.206 56 Q C -0.344 175.478 176.000 -0.296 0.000 0.963 56 Q CA 0.945 56.551 55.803 -0.327 0.000 0.894 56 Q CB -0.617 27.838 28.738 -0.472 0.000 0.965 56 Q HN 0.711 nan 8.270 nan 0.000 0.475 57 H N 1.370 120.384 119.070 -0.094 0.000 2.502 57 H HA 0.436 4.992 4.556 0.001 0.000 0.327 57 H C 0.296 175.607 175.328 -0.029 0.000 1.099 57 H CA -0.814 55.194 56.048 -0.066 0.000 1.323 57 H CB 1.249 30.977 29.762 -0.056 0.000 1.450 57 H HN 0.269 nan 8.280 nan 0.000 0.502 58 I N -0.920 119.724 120.570 0.123 0.000 2.970 58 I HA 0.199 4.370 4.170 0.001 0.000 0.310 58 I C 1.019 177.176 176.117 0.066 0.000 1.010 58 I CA -0.606 60.740 61.300 0.076 0.000 1.228 58 I CB 1.156 39.198 38.000 0.069 0.000 1.433 58 I HN 0.582 nan 8.210 nan 0.000 0.573 59 D N 1.758 122.186 120.400 0.045 0.000 2.133 59 D HA -0.245 4.395 4.640 0.001 0.000 0.192 59 D C 2.026 178.342 176.300 0.027 0.000 1.001 59 D CA 2.300 56.320 54.000 0.032 0.000 0.844 59 D CB 0.137 40.953 40.800 0.026 0.000 0.944 59 D HN 0.670 nan 8.370 nan 0.000 0.447 60 S N -0.987 114.734 115.700 0.034 0.000 2.392 60 S HA -0.257 4.214 4.470 0.001 0.000 0.232 60 S C 1.861 176.476 174.600 0.024 0.000 1.041 60 S CA 1.466 59.686 58.200 0.033 0.000 1.026 60 S CB -0.279 62.950 63.200 0.048 0.000 0.845 60 S HN 0.413 nan 8.310 nan 0.000 0.465 61 Q N -0.165 119.649 119.800 0.022 0.000 2.311 61 Q HA 0.043 4.384 4.340 0.001 0.000 0.203 61 Q C 2.152 178.112 176.000 -0.066 0.000 0.954 61 Q CA 0.548 56.343 55.803 -0.014 0.000 0.885 61 Q CB 0.014 28.744 28.738 -0.014 0.000 0.963 61 Q HN 0.454 nan 8.270 nan 0.000 0.471 62 K N 1.062 121.434 120.400 -0.046 0.000 2.034 62 K HA -0.205 4.115 4.320 0.001 0.000 0.214 62 K C 1.938 178.512 176.600 -0.044 0.000 1.051 62 K CA 1.354 57.609 56.287 -0.053 0.000 0.931 62 K CB -0.090 32.400 32.500 -0.017 0.000 0.715 62 K HN 0.100 nan 8.250 nan 0.000 0.446 63 K N 0.059 120.446 120.400 -0.021 0.000 2.148 63 K HA -0.079 4.242 4.320 0.001 0.000 0.204 63 K C 2.156 178.747 176.600 -0.015 0.000 1.050 63 K CA 1.027 57.307 56.287 -0.012 0.000 0.942 63 K CB -0.048 32.451 32.500 -0.002 0.000 0.724 63 K HN 0.154 nan 8.250 nan 0.000 0.446 64 A N 1.208 124.016 122.820 -0.019 0.000 1.968 64 A HA -0.093 4.228 4.320 0.001 0.000 0.217 64 A C 2.033 179.601 177.584 -0.026 0.000 1.169 64 A CA 0.982 53.011 52.037 -0.014 0.000 0.638 64 A CB -0.394 18.603 19.000 -0.004 0.000 0.812 64 A HN 0.147 nan 8.150 nan 0.000 0.446 65 I N -0.128 120.404 120.570 -0.063 0.000 2.226 65 I HA -0.228 3.942 4.170 0.001 0.000 0.245 65 I C 2.385 178.482 176.117 -0.033 0.000 1.100 65 I CA 1.279 62.533 61.300 -0.077 0.000 1.374 65 I CB -0.208 37.694 38.000 -0.164 0.000 1.057 65 I HN 0.270 nan 8.210 nan 0.000 0.413 66 E N 0.382 120.566 120.200 -0.026 0.000 2.110 66 E HA -0.244 4.106 4.350 0.001 0.000 0.193 66 E C 2.147 178.751 176.600 0.007 0.000 0.988 66 E CA 0.975 57.372 56.400 -0.005 0.000 0.804 66 E CB -0.421 29.276 29.700 -0.004 0.000 0.745 66 E HN 0.456 nan 8.360 nan 0.000 0.458 67 R N 0.283 120.785 120.500 0.004 0.000 2.081 67 R HA -0.133 4.208 4.340 0.001 0.000 0.235 67 R C 2.337 178.648 176.300 0.018 0.000 1.131 67 R CA 1.638 57.744 56.100 0.010 0.000 0.960 67 R CB -0.212 30.091 30.300 0.007 0.000 0.856 67 R HN 0.065 nan 8.270 nan 0.000 0.436 68 M N 1.322 120.931 119.600 0.016 0.000 2.108 68 M HA -0.152 4.329 4.480 0.001 0.000 0.261 68 M C 1.666 177.994 176.300 0.047 0.000 1.066 68 M CA 1.875 57.190 55.300 0.026 0.000 1.107 68 M CB -0.058 32.555 32.600 0.022 0.000 1.356 68 M HN 0.035 nan 8.290 nan 0.000 0.406 69 K N -0.227 120.202 120.400 0.048 0.000 2.097 69 K HA -0.153 4.167 4.320 0.001 0.000 0.206 69 K C 1.645 178.304 176.600 0.100 0.000 1.049 69 K CA 1.498 57.834 56.287 0.082 0.000 0.933 69 K CB -0.380 32.158 32.500 0.063 0.000 0.717 69 K HN 0.380 nan 8.250 nan 0.000 0.442 70 D N 0.258 120.694 120.400 0.060 0.000 2.104 70 D HA -0.144 4.496 4.640 0.001 0.000 0.194 70 D C 1.880 178.205 176.300 0.041 0.000 0.994 70 D CA 1.454 55.480 54.000 0.044 0.000 0.830 70 D CB -0.521 40.294 40.800 0.026 0.000 0.959 70 D HN 0.120 nan 8.370 nan 0.000 0.452 71 T N 1.026 115.605 114.554 0.042 0.000 2.746 71 T HA -0.061 4.289 4.350 0.001 0.000 0.267 71 T C 2.192 176.927 174.700 0.058 0.000 1.039 71 T CA 0.529 62.652 62.100 0.038 0.000 1.142 71 T CB -0.251 68.636 68.868 0.032 0.000 0.866 71 T HN 0.119 nan 8.240 nan 0.000 0.444 72 L N 0.386 121.666 121.223 0.094 0.000 2.083 72 L HA -0.064 4.277 4.340 0.001 0.000 0.209 72 L C 2.843 179.790 176.870 0.128 0.000 1.083 72 L CA 1.278 56.205 54.840 0.145 0.000 0.752 72 L CB -0.486 41.690 42.059 0.195 0.000 0.899 72 L HN 0.173 nan 8.230 nan 0.000 0.433 73 R N 0.494 121.026 120.500 0.053 0.000 2.070 73 R HA -0.216 4.124 4.340 0.001 0.000 0.232 73 R C 2.324 178.548 176.300 -0.127 0.000 1.138 73 R CA 1.868 57.815 56.100 -0.254 0.000 0.936 73 R CB -0.322 29.850 30.300 -0.213 0.000 0.839 73 R HN 0.176 nan 8.270 nan 0.000 0.429 74 I N 0.849 121.390 120.570 -0.048 0.000 2.394 74 I HA -0.193 3.978 4.170 0.001 0.000 0.251 74 I C 1.671 177.777 176.117 -0.018 0.000 1.136 74 I CA 1.686 62.965 61.300 -0.035 0.000 1.425 74 I CB -0.179 37.809 38.000 -0.020 0.000 1.079 74 I HN 0.204 nan 8.210 nan 0.000 0.425 75 T N -0.463 114.101 114.554 0.016 0.000 2.777 75 T HA -0.230 4.121 4.350 0.001 0.000 0.266 75 T C 1.712 176.435 174.700 0.039 0.000 1.040 75 T CA 1.878 63.999 62.100 0.035 0.000 1.141 75 T CB -0.538 68.372 68.868 0.071 0.000 0.868 75 T HN 0.497 nan 8.240 nan 0.000 0.444 76 Y N 1.704 121.968 120.300 -0.061 0.000 2.145 76 Y HA -0.032 4.518 4.550 0.000 0.000 0.286 76 Y C 1.912 177.763 175.900 -0.082 0.000 1.145 76 Y CA 1.129 59.186 58.100 -0.072 0.000 1.148 76 Y CB -0.514 37.870 38.460 -0.125 0.000 0.981 76 Y HN 0.121 nan 8.280 nan 0.000 0.507 77 L N -0.339 120.772 121.223 -0.187 0.000 2.217 77 L HA -0.131 4.209 4.340 0.001 0.000 0.211 77 L C 2.178 178.917 176.870 -0.218 0.000 1.107 77 L CA 1.695 56.388 54.840 -0.245 0.000 0.783 77 L CB -0.667 41.334 42.059 -0.098 0.000 0.919 77 L HN 0.382 nan 8.230 nan 0.000 0.442 78 T N -4.567 109.896 114.554 -0.151 0.000 3.107 78 T HA 0.081 4.431 4.350 0.001 0.000 0.249 78 T C 0.593 175.227 174.700 -0.111 0.000 1.096 78 T CA -0.259 61.777 62.100 -0.106 0.000 1.012 78 T CB -0.055 68.777 68.868 -0.060 0.000 0.977 78 T HN 0.330 nan 8.240 nan 0.000 0.527 79 E N 1.031 121.133 120.200 -0.163 0.000 2.389 79 E HA -0.142 4.208 4.350 0.001 0.000 0.243 79 E C -0.795 175.779 176.600 -0.043 0.000 1.154 79 E CA 0.328 56.654 56.400 -0.124 0.000 0.723 79 E CB -2.143 27.486 29.700 -0.118 0.000 1.261 79 E HN 0.513 nan 8.360 nan 0.000 0.390 80 T N 0.980 115.522 114.554 -0.020 0.000 2.869 80 T HA 0.158 4.509 4.350 0.001 0.000 0.295 80 T C 0.425 175.152 174.700 0.045 0.000 0.987 80 T CA -0.363 61.743 62.100 0.009 0.000 1.109 80 T CB 1.159 70.033 68.868 0.009 0.000 0.932 80 T HN 0.079 nan 8.240 nan 0.000 0.518 81 K N 3.330 123.752 120.400 0.038 0.000 2.339 81 K HA 0.267 4.587 4.320 0.001 0.000 0.286 81 K C -0.193 176.437 176.600 0.049 0.000 1.050 81 K CA -0.219 56.098 56.287 0.050 0.000 0.956 81 K CB 0.326 32.842 32.500 0.026 0.000 0.990 81 K HN 0.542 nan 8.250 nan 0.000 0.475 82 I N 3.604 124.218 120.570 0.073 0.000 2.395 82 I HA -0.049 4.122 4.170 0.001 0.000 0.289 82 I C 1.217 177.321 176.117 -0.023 0.000 1.023 82 I CA -0.247 61.077 61.300 0.041 0.000 1.350 82 I CB 1.225 39.282 38.000 0.095 0.000 1.409 82 I HN 0.758 nan 8.210 nan 0.000 0.507 83 D N 5.605 125.987 120.400 -0.030 0.000 2.191 83 D HA 0.049 4.690 4.640 0.001 0.000 0.221 83 D C 0.356 176.613 176.300 -0.072 0.000 1.006 83 D CA 1.499 55.472 54.000 -0.045 0.000 0.910 83 D CB 0.482 41.263 40.800 -0.032 0.000 1.031 83 D HN 0.409 nan 8.370 nan 0.000 0.447 84 K N -0.537 119.821 120.400 -0.069 0.000 2.340 84 K HA 0.610 4.930 4.320 0.001 0.000 0.244 84 K C -0.888 175.646 176.600 -0.110 0.000 0.973 84 K CA -0.718 55.519 56.287 -0.082 0.000 0.828 84 K CB 2.620 35.083 32.500 -0.061 0.000 1.226 84 K HN 0.025 nan 8.250 nan 0.000 0.437 85 L N 1.282 122.420 121.223 -0.141 0.000 2.381 85 L HA 0.399 4.740 4.340 0.001 0.000 0.274 85 L C -0.764 176.022 176.870 -0.139 0.000 0.988 85 L CA -1.014 53.707 54.840 -0.200 0.000 0.824 85 L CB 1.914 43.712 42.059 -0.435 0.000 1.263 85 L HN 0.699 nan 8.230 nan 0.000 0.410 86 c N 5.333 123.839 118.600 -0.157 0.000 2.415 86 c HA 0.687 5.257 4.570 0.001 0.000 0.369 86 c C 0.191 174.136 174.090 -0.242 0.000 1.279 86 c CA -0.409 55.813 56.329 -0.177 0.000 1.886 86 c CB -0.193 42.183 42.510 -0.224 0.000 2.468 86 c HN 0.592 nan 8.230 nan 0.000 0.553 87 V N 5.011 124.830 119.914 -0.159 0.000 2.789 87 V HA 0.636 4.756 4.120 0.001 0.000 0.311 87 V C -0.746 175.311 176.094 -0.062 0.000 1.073 87 V CA -0.924 61.323 62.300 -0.089 0.000 0.921 87 V CB 1.516 33.400 31.823 0.103 0.000 1.009 87 V HN 0.925 nan 8.190 nan 0.000 0.426 88 W N 4.154 125.504 121.300 0.083 0.000 2.419 88 W HA 0.270 4.930 4.660 0.000 0.000 0.312 88 W C 0.706 177.290 176.519 0.108 0.000 1.323 88 W CA 0.041 57.435 57.345 0.081 0.000 1.293 88 W CB 0.951 30.441 29.460 0.050 0.000 1.324 88 W HN 1.040 nan 8.180 nan 0.000 0.512 89 N N 1.225 120.106 118.700 0.302 0.000 2.336 89 N HA -0.163 4.578 4.740 0.001 0.000 0.189 89 N C 0.488 176.105 175.510 0.179 0.000 1.113 89 N CA 0.194 53.384 53.050 0.234 0.000 0.858 89 N CB -0.473 38.141 38.487 0.211 0.000 0.970 89 N HN 0.248 nan 8.380 nan 0.000 0.471 90 N N 0.305 119.117 118.700 0.186 0.000 2.362 90 N HA 0.024 4.764 4.740 0.001 0.000 0.211 90 N C -0.558 174.999 175.510 0.079 0.000 1.170 90 N CA 0.084 53.202 53.050 0.114 0.000 0.828 90 N CB 0.205 38.749 38.487 0.095 0.000 1.034 90 N HN 0.032 nan 8.380 nan 0.000 0.475 91 K N -0.496 119.964 120.400 0.101 0.000 2.477 91 K HA 0.459 4.779 4.320 0.001 0.000 0.255 91 K C -1.036 175.598 176.600 0.057 0.000 0.952 91 K CA -0.424 55.902 56.287 0.064 0.000 0.826 91 K CB 2.004 34.545 32.500 0.068 0.000 1.331 91 K HN -0.081 nan 8.250 nan 0.000 0.437 92 T N 2.890 117.458 114.554 0.022 0.000 2.881 92 T HA 0.418 4.769 4.350 0.001 0.000 0.291 92 T C -2.395 172.293 174.700 -0.020 0.000 0.990 92 T CA -1.245 60.852 62.100 -0.006 0.000 0.976 92 T CB 1.647 70.508 68.868 -0.012 0.000 0.970 92 T HN 0.281 nan 8.240 nan 0.000 0.438 93 P HA 0.203 nan 4.420 nan 0.000 0.271 93 P C 0.011 177.305 177.300 -0.010 0.000 1.233 93 P CA -0.534 62.516 63.100 -0.084 0.000 0.789 93 P CB 0.409 32.030 31.700 -0.132 0.000 0.951 94 N N -0.491 118.197 118.700 -0.021 0.000 2.395 94 N HA 0.167 4.907 4.740 0.001 0.000 0.246 94 N C -0.301 175.375 175.510 0.277 0.000 1.246 94 N CA -0.023 53.123 53.050 0.159 0.000 0.879 94 N CB 0.213 38.831 38.487 0.219 0.000 1.098 94 N HN 0.402 nan 8.380 nan 0.000 0.444 95 S N 1.501 117.386 115.700 0.308 0.000 2.462 95 S HA 0.397 4.868 4.470 0.001 0.000 0.294 95 S C 0.134 174.945 174.600 0.352 0.000 1.144 95 S CA -0.911 57.490 58.200 0.334 0.000 1.088 95 S CB 0.880 64.291 63.200 0.352 0.000 1.009 95 S HN 0.342 nan 8.310 nan 0.000 0.484 96 I N 2.709 123.416 120.570 0.230 0.000 2.587 96 I HA 0.148 4.318 4.170 0.001 0.000 0.284 96 I C 1.263 177.427 176.117 0.077 0.000 1.134 96 I CA -0.316 61.028 61.300 0.074 0.000 1.410 96 I CB 0.726 38.746 38.000 0.033 0.000 1.392 96 I HN 0.934 nan 8.210 nan 0.000 0.545 97 A N 5.559 128.212 122.820 -0.277 0.000 2.014 97 A HA 0.661 4.981 4.320 0.001 0.000 0.210 97 A C 0.881 178.292 177.584 -0.287 0.000 1.188 97 A CA 0.808 52.511 52.037 -0.557 0.000 0.731 97 A CB 0.242 18.377 19.000 -1.442 0.000 0.858 97 A HN 0.792 nan 8.150 nan 0.000 0.464 98 A N -1.219 121.464 122.820 -0.229 0.000 2.608 98 A HA 0.653 4.974 4.320 0.001 0.000 0.292 98 A C -1.299 176.216 177.584 -0.114 0.000 1.066 98 A CA -0.244 51.707 52.037 -0.142 0.000 0.676 98 A CB 0.497 19.411 19.000 -0.143 0.000 1.277 98 A HN 0.696 nan 8.150 nan 0.000 0.413 99 I N 0.786 121.313 120.570 -0.072 0.000 2.828 99 I HA 0.783 4.953 4.170 0.001 0.000 0.302 99 I C -0.211 175.881 176.117 -0.041 0.000 1.101 99 I CA -0.271 60.995 61.300 -0.057 0.000 1.031 99 I CB 2.281 40.266 38.000 -0.026 0.000 1.231 99 I HN 1.026 nan 8.210 nan 0.000 0.427 100 S N 6.365 122.042 115.700 -0.039 0.000 2.569 100 S HA 0.831 5.302 4.470 0.001 0.000 0.280 100 S C -0.987 173.603 174.600 -0.017 0.000 1.111 100 S CA -0.828 57.356 58.200 -0.026 0.000 0.887 100 S CB 1.992 65.173 63.200 -0.031 0.000 1.095 100 S HN 0.611 nan 8.310 nan 0.000 0.476 101 M N 1.722 121.316 119.600 -0.009 0.000 2.433 101 M HA 0.546 5.027 4.480 0.001 0.000 0.290 101 M C -0.925 175.372 176.300 -0.005 0.000 1.173 101 M CA -0.321 54.978 55.300 -0.003 0.000 0.905 101 M CB 2.796 35.401 32.600 0.007 0.000 1.692 101 M HN 0.779 nan 8.290 nan 0.000 0.462 102 K N 2.325 122.721 120.400 -0.005 0.000 2.378 102 K HA 0.654 4.974 4.320 0.001 0.000 0.252 102 K C -0.743 175.855 176.600 -0.004 0.000 0.931 102 K CA -0.457 55.826 56.287 -0.006 0.000 0.794 102 K CB 1.636 34.130 32.500 -0.010 0.000 1.181 102 K HN 0.903 nan 8.250 nan 0.000 0.425 103 N N 0.000 118.697 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667