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 3e5s_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEAKVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.981 176.870 0.186 0.000 1.165 7 L CA 0.000 54.922 54.840 0.137 0.000 0.813 7 L CB 0.000 42.128 42.059 0.116 0.000 0.961 8 H N -1.360 117.770 119.070 0.099 0.000 2.894 8 H HA 0.611 5.199 4.556 0.053 0.000 0.367 8 H C -1.783 173.576 175.328 0.052 0.000 1.144 8 H CA -1.047 55.036 56.048 0.059 0.000 1.180 8 H CB 1.589 31.390 29.762 0.064 0.000 1.758 8 H HN 0.329 nan 8.280 nan 0.000 0.541 9 K N 2.069 122.492 120.400 0.039 0.000 2.174 9 K HA 0.334 4.687 4.320 0.055 0.000 0.275 9 K C -0.598 176.056 176.600 0.091 0.000 1.015 9 K CA -0.661 55.601 56.287 -0.043 0.000 0.933 9 K CB 1.269 33.657 32.500 -0.187 0.000 1.025 9 K HN 0.651 nan 8.250 nan 0.000 0.463 10 E N 2.152 122.396 120.200 0.074 0.000 2.312 10 E HA 0.317 4.700 4.350 0.055 0.000 0.267 10 E C -2.587 174.090 176.600 0.129 0.000 0.894 10 E CA -2.367 54.140 56.400 0.178 0.000 0.773 10 E CB 1.883 31.797 29.700 0.358 0.000 1.241 10 E HN 0.286 nan 8.360 nan 0.000 0.432 11 P HA 0.300 nan 4.420 nan 0.000 0.274 11 P C -1.311 176.064 177.300 0.124 0.000 1.246 11 P CA -0.154 62.996 63.100 0.083 0.000 0.795 11 P CB 0.752 32.485 31.700 0.055 0.000 1.006 12 A N -0.022 122.843 122.820 0.075 0.000 2.567 12 A HA 0.678 5.031 4.320 0.055 0.000 0.291 12 A C -1.112 176.496 177.584 0.040 0.000 1.048 12 A CA -0.416 51.674 52.037 0.088 0.000 0.661 12 A CB 0.729 19.768 19.000 0.064 0.000 1.288 12 A HN 0.572 nan 8.150 nan 0.000 0.424 13 T N -0.992 113.590 114.554 0.047 0.000 2.900 13 T HA 0.623 5.006 4.350 0.055 0.000 0.295 13 T C -0.517 174.201 174.700 0.029 0.000 1.044 13 T CA -0.618 61.499 62.100 0.027 0.000 0.995 13 T CB 1.230 70.114 68.868 0.027 0.000 1.072 13 T HN 1.692 nan 8.240 nan 0.000 0.473 14 L N 2.681 123.912 121.223 0.012 0.000 2.453 14 L HA 0.428 4.801 4.340 0.055 0.000 0.272 14 L C 0.410 177.295 176.870 0.025 0.000 1.182 14 L CA 0.064 54.912 54.840 0.012 0.000 0.858 14 L CB -0.238 41.819 42.059 -0.003 0.000 1.120 14 L HN 0.881 nan 8.230 nan 0.000 0.474 15 I N 2.318 122.909 120.570 0.035 0.000 3.136 15 I HA 0.194 4.397 4.170 0.055 0.000 0.262 15 I C 0.314 176.444 176.117 0.021 0.000 1.132 15 I CA -0.016 61.304 61.300 0.033 0.000 1.450 15 I CB 0.199 38.227 38.000 0.048 0.000 1.315 15 I HN 0.559 nan 8.210 nan 0.000 0.460 16 K N 1.177 121.591 120.400 0.023 0.000 2.550 16 K HA 0.543 4.896 4.320 0.055 0.000 0.252 16 K C -1.490 175.116 176.600 0.009 0.000 0.943 16 K CA -0.584 55.709 56.287 0.010 0.000 0.806 16 K CB 1.986 34.490 32.500 0.006 0.000 1.289 16 K HN 0.032 nan 8.250 nan 0.000 0.435 17 A N 5.732 128.551 122.820 -0.002 0.000 2.437 17 A HA 0.290 4.643 4.320 0.055 0.000 0.303 17 A C 0.795 178.374 177.584 -0.009 0.000 1.324 17 A CA -0.397 51.637 52.037 -0.006 0.000 0.983 17 A CB -0.448 18.543 19.000 -0.015 0.000 1.142 17 A HN 0.815 nan 8.150 nan 0.000 0.541 18 I N 1.054 121.620 120.570 -0.005 0.000 2.185 18 I HA 0.019 4.222 4.170 0.055 0.000 0.235 18 I C 0.934 177.035 176.117 -0.027 0.000 1.069 18 I CA 1.300 62.588 61.300 -0.020 0.000 1.354 18 I CB -0.079 37.913 38.000 -0.014 0.000 1.093 18 I HN 0.819 nan 8.210 nan 0.000 0.411 19 D N -1.665 118.733 120.400 -0.004 0.000 3.103 19 D HA 0.160 4.833 4.640 0.055 0.000 0.337 19 D C 0.884 177.212 176.300 0.048 0.000 1.356 19 D CA 0.057 54.067 54.000 0.017 0.000 0.951 19 D CB -0.026 40.776 40.800 0.005 0.000 1.438 19 D HN -0.006 nan 8.370 nan 0.000 0.562 20 G N -0.653 108.194 108.800 0.077 0.000 2.529 20 G HA2 -0.242 3.751 3.960 0.055 0.000 0.219 20 G HA3 -0.242 3.751 3.960 0.055 0.000 0.219 20 G C 0.672 175.613 174.900 0.069 0.000 1.177 20 G CA 1.434 46.588 45.100 0.089 0.000 0.773 20 G HN 0.546 nan 8.290 nan 0.000 0.573 21 D N -0.579 119.853 120.400 0.054 0.000 2.407 21 D HA 0.122 4.795 4.640 0.055 0.000 0.208 21 D C 1.028 177.349 176.300 0.034 0.000 1.083 21 D CA 0.740 54.767 54.000 0.045 0.000 0.844 21 D CB 0.690 41.515 40.800 0.042 0.000 0.967 21 D HN 0.452 nan 8.370 nan 0.000 0.506 22 T N -1.588 112.984 114.554 0.030 0.000 2.893 22 T HA 0.674 5.057 4.350 0.055 0.000 0.291 22 T C -0.446 174.277 174.700 0.039 0.000 1.028 22 T CA -0.714 61.408 62.100 0.037 0.000 0.995 22 T CB 2.570 71.449 68.868 0.019 0.000 1.051 22 T HN -0.245 nan 8.240 nan 0.000 0.470 23 V N 1.885 121.840 119.914 0.068 0.000 2.888 23 V HA 0.593 4.746 4.120 0.055 0.000 0.309 23 V C -0.472 175.696 176.094 0.124 0.000 1.114 23 V CA -1.104 61.235 62.300 0.064 0.000 0.940 23 V CB 2.192 34.032 31.823 0.028 0.000 1.021 23 V HN 1.098 nan 8.190 nan 0.000 0.426 24 K N 4.275 124.730 120.400 0.092 0.000 2.213 24 K HA 0.802 5.155 4.320 0.055 0.000 0.270 24 K C -1.529 175.150 176.600 0.130 0.000 1.002 24 K CA -0.438 55.922 56.287 0.122 0.000 0.868 24 K CB 0.938 33.479 32.500 0.069 0.000 1.093 24 K HN 0.655 nan 8.250 nan 0.000 0.454 25 L N 3.547 124.899 121.223 0.216 0.000 2.350 25 L HA 0.523 4.896 4.340 0.055 0.000 0.260 25 L C -0.423 176.580 176.870 0.221 0.000 1.015 25 L CA -1.189 53.755 54.840 0.173 0.000 0.821 25 L CB 2.103 44.225 42.059 0.105 0.000 1.370 25 L HN 0.638 nan 8.230 nan 0.000 0.416 26 M N 2.284 121.982 119.600 0.163 0.000 2.063 26 M HA 0.331 4.844 4.480 0.055 0.000 0.348 26 M C -1.832 174.608 176.300 0.233 0.000 1.180 26 M CA -0.388 55.013 55.300 0.168 0.000 1.059 26 M CB 0.548 33.204 32.600 0.094 0.000 1.544 26 M HN 0.525 nan 8.290 nan 0.000 0.447 27 Y N 5.282 125.683 120.300 0.168 0.000 2.350 27 Y HA 0.338 4.907 4.550 0.031 0.000 0.338 27 Y C -0.168 175.827 175.900 0.158 0.000 0.961 27 Y CA -0.653 57.562 58.100 0.191 0.000 1.100 27 Y CB 1.028 39.710 38.460 0.369 0.000 1.179 27 Y HN 0.835 nan 8.280 nan 0.000 0.454 28 K N 4.736 124.844 120.400 -0.485 0.000 3.071 28 K HA -0.230 4.123 4.320 0.055 0.000 0.265 28 K C 0.880 177.404 176.600 -0.126 0.000 1.060 28 K CA 0.998 57.063 56.287 -0.371 0.000 0.767 28 K CB -1.598 30.608 32.500 -0.492 0.000 1.241 28 K HN 1.407 nan 8.250 nan 0.000 0.486 29 G N -0.652 108.118 108.800 -0.051 0.000 2.184 29 G HA2 -0.316 3.677 3.960 0.055 0.000 0.264 29 G HA3 -0.316 3.677 3.960 0.055 0.000 0.264 29 G C -0.212 174.701 174.900 0.022 0.000 0.975 29 G CA 0.711 45.806 45.100 -0.007 0.000 0.642 29 G HN 0.291 nan 8.290 nan 0.000 0.536 30 Q N 0.429 120.258 119.800 0.048 0.000 2.337 30 Q HA 0.484 4.857 4.340 0.055 0.000 0.266 30 Q C -2.614 173.456 176.000 0.116 0.000 1.023 30 Q CA -2.135 53.711 55.803 0.071 0.000 0.829 30 Q CB 2.592 31.371 28.738 0.069 0.000 1.306 30 Q HN 0.291 nan 8.270 nan 0.000 0.449 31 P HA 0.224 nan 4.420 nan 0.000 0.271 31 P C -0.744 176.619 177.300 0.105 0.000 1.216 31 P CA -0.091 63.070 63.100 0.102 0.000 0.771 31 P CB 0.802 32.540 31.700 0.063 0.000 0.864 32 M N 1.823 121.508 119.600 0.143 0.000 2.365 32 M HA 0.281 4.794 4.480 0.055 0.000 0.287 32 M C -1.306 175.021 176.300 0.044 0.000 1.154 32 M CA -0.268 55.059 55.300 0.045 0.000 0.941 32 M CB 2.289 34.890 32.600 0.000 0.000 1.704 32 M HN 0.078 nan 8.290 nan 0.000 0.479 33 T N 4.380 118.891 114.554 -0.071 0.000 2.771 33 T HA 0.538 4.921 4.350 0.055 0.000 0.291 33 T C -1.121 173.490 174.700 -0.147 0.000 0.954 33 T CA 0.094 62.187 62.100 -0.013 0.000 1.045 33 T CB 0.048 68.906 68.868 -0.017 0.000 0.917 33 T HN 0.348 nan 8.240 nan 0.000 0.484 34 F N 2.443 122.383 119.950 -0.017 0.000 2.436 34 F HA 0.573 5.127 4.527 0.045 0.000 0.340 34 F C 0.536 176.311 175.800 -0.042 0.000 1.113 34 F CA -1.228 56.748 58.000 -0.040 0.000 1.022 34 F CB 1.310 40.260 39.000 -0.083 0.000 1.128 34 F HN 0.252 nan 8.300 nan 0.000 0.466 35 R N 3.676 124.239 120.500 0.105 0.000 2.229 35 R HA 0.477 4.850 4.340 0.055 0.000 0.328 35 R C -1.287 175.042 176.300 0.048 0.000 1.009 35 R CA -0.393 55.737 56.100 0.050 0.000 0.864 35 R CB 0.244 30.546 30.300 0.004 0.000 1.085 35 R HN 0.724 nan 8.270 nan 0.000 0.453 36 L N 5.775 127.017 121.223 0.032 0.000 2.462 36 L HA 0.146 4.519 4.340 0.055 0.000 0.272 36 L C 0.392 177.258 176.870 -0.007 0.000 1.166 36 L CA -0.097 54.746 54.840 0.006 0.000 0.880 36 L CB 0.227 42.298 42.059 0.020 0.000 1.142 36 L HN 0.481 nan 8.230 nan 0.000 0.473 37 L N 5.236 126.405 121.223 -0.090 0.000 2.461 37 L HA 0.023 4.396 4.340 0.055 0.000 0.272 37 L C 1.070 177.975 176.870 0.057 0.000 1.197 37 L CA -0.139 54.644 54.840 -0.095 0.000 0.836 37 L CB 0.350 42.143 42.059 -0.444 0.000 1.105 37 L HN 0.673 nan 8.230 nan 0.000 0.477 38 L N 0.857 122.160 121.223 0.135 0.000 4.696 38 L HA -0.204 4.169 4.340 0.055 0.000 0.425 38 L C -0.225 176.750 176.870 0.174 0.000 1.115 38 L CA 0.257 55.207 54.840 0.183 0.000 0.996 38 L CB -2.114 40.084 42.059 0.233 0.000 2.077 38 L HN 0.559 nan 8.230 nan 0.000 0.792 39 V N -4.419 115.601 119.914 0.177 0.000 3.040 39 V HA 0.947 5.100 4.120 0.055 0.000 0.312 39 V C -0.881 175.336 176.094 0.203 0.000 1.115 39 V CA -0.541 61.856 62.300 0.162 0.000 0.998 39 V CB 2.771 34.666 31.823 0.120 0.000 1.042 39 V HN 0.138 nan 8.190 nan 0.000 0.433 40 D N 0.837 121.337 120.400 0.167 0.000 2.736 40 D HA 0.578 5.251 4.640 0.055 0.000 0.243 40 D C -0.647 175.710 176.300 0.095 0.000 1.304 40 D CA 0.076 54.182 54.000 0.177 0.000 0.934 40 D CB 2.182 43.109 40.800 0.211 0.000 1.382 40 D HN 0.850 nan 8.370 nan 0.000 0.571 41 T N 4.491 119.096 114.554 0.085 0.000 2.875 41 T HA 0.539 4.922 4.350 0.055 0.000 0.284 41 T C -2.311 172.420 174.700 0.052 0.000 0.995 41 T CA -1.334 60.800 62.100 0.057 0.000 1.060 41 T CB 1.524 70.436 68.868 0.074 0.000 0.967 41 T HN 0.302 nan 8.240 nan 0.000 0.476 42 P HA 0.098 nan 4.420 nan 0.000 0.265 42 P C 0.245 177.581 177.300 0.060 0.000 1.193 42 P CA -0.172 62.946 63.100 0.029 0.000 0.765 42 P CB 0.622 32.332 31.700 0.016 0.000 0.823 51 N N 0.508 119.245 118.700 0.061 0.000 2.383 51 N HA 0.104 4.877 4.740 0.055 0.000 0.192 51 N C -0.002 175.474 175.510 -0.057 0.000 1.141 51 N CA 0.014 53.047 53.050 -0.029 0.000 0.851 51 N CB 0.313 38.826 38.487 0.043 0.000 0.976 51 N HN 0.367 nan 8.380 nan 0.000 0.465 52 E N 0.854 121.022 120.200 -0.053 0.000 2.284 52 E HA 0.283 4.666 4.350 0.055 0.000 0.255 52 E C -0.631 175.921 176.600 -0.080 0.000 1.052 52 E CA -0.919 55.454 56.400 -0.045 0.000 0.904 52 E CB 1.245 30.940 29.700 -0.009 0.000 1.217 52 E HN 0.079 nan 8.360 nan 0.000 0.438 53 K N 0.938 121.301 120.400 -0.063 0.000 2.368 53 K HA 0.064 4.417 4.320 0.055 0.000 0.282 53 K C -0.895 175.710 176.600 0.008 0.000 1.035 53 K CA 0.389 56.611 56.287 -0.109 0.000 0.973 53 K CB 0.169 32.603 32.500 -0.109 0.000 0.957 53 K HN 0.541 nan 8.250 nan 0.000 0.474 54 Y N -0.223 120.004 120.300 -0.121 0.000 4.929 54 Y HA -0.272 4.310 4.550 0.054 0.000 0.252 54 Y C 1.420 177.258 175.900 -0.104 0.000 0.950 54 Y CA 0.782 58.812 58.100 -0.117 0.000 1.935 54 Y CB -1.993 36.386 38.460 -0.136 0.000 1.440 54 Y HN 0.952 nan 8.280 nan 0.000 0.567 55 G N -0.019 108.761 108.800 -0.032 0.000 2.434 55 G HA2 -0.151 3.842 3.960 0.055 0.000 0.214 55 G HA3 -0.151 3.842 3.960 0.055 0.000 0.214 55 G C -0.571 174.303 174.900 -0.044 0.000 1.202 55 G CA 1.513 46.591 45.100 -0.036 0.000 0.788 55 G HN 0.366 nan 8.290 nan 0.000 0.539 56 P HA -0.006 nan 4.420 nan 0.000 0.218 56 P C 1.399 178.713 177.300 0.023 0.000 1.149 56 P CA 1.196 64.195 63.100 -0.168 0.000 0.817 56 P CB 0.106 31.586 31.700 -0.367 0.000 0.785 57 E N -0.291 119.917 120.200 0.013 0.000 2.072 57 E HA -0.074 4.309 4.350 0.055 0.000 0.190 57 E C 2.152 178.833 176.600 0.134 0.000 0.982 57 E CA 1.425 57.874 56.400 0.082 0.000 0.803 57 E CB -1.309 28.457 29.700 0.110 0.000 0.755 57 E HN 0.116 nan 8.360 nan 0.000 0.453 58 A N 0.516 123.410 122.820 0.123 0.000 1.930 58 A HA -0.182 4.171 4.320 0.055 0.000 0.217 58 A C 2.292 179.991 177.584 0.192 0.000 1.175 58 A CA 1.825 53.943 52.037 0.134 0.000 0.627 58 A CB -0.780 18.271 19.000 0.086 0.000 0.815 58 A HN 0.265 nan 8.150 nan 0.000 0.443 59 S N 0.005 115.813 115.700 0.180 0.000 2.343 59 S HA -0.065 4.438 4.470 0.055 0.000 0.219 59 S C 2.247 176.942 174.600 0.160 0.000 1.033 59 S CA 1.809 60.122 58.200 0.188 0.000 1.014 59 S CB -0.644 62.725 63.200 0.281 0.000 0.915 59 S HN 0.905 nan 8.310 nan 0.000 0.435 60 A N 0.935 123.853 122.820 0.164 0.000 1.892 60 A HA -0.060 4.293 4.320 0.055 0.000 0.218 60 A C 2.092 179.747 177.584 0.118 0.000 1.188 60 A CA 1.912 54.025 52.037 0.126 0.000 0.631 60 A CB -1.387 17.686 19.000 0.121 0.000 0.822 60 A HN 0.743 nan 8.150 nan 0.000 0.447 61 F N 1.401 121.373 119.950 0.037 0.000 2.120 61 F HA -0.200 4.360 4.527 0.056 0.000 0.300 61 F C 2.405 178.216 175.800 0.018 0.000 1.095 61 F CA 2.398 60.412 58.000 0.024 0.000 1.249 61 F CB -0.628 38.385 39.000 0.021 0.000 0.995 61 F HN 0.218 nan 8.300 nan 0.000 0.480 62 T N 0.641 115.211 114.554 0.026 0.000 2.732 62 T HA -0.146 4.237 4.350 0.055 0.000 0.261 62 T C 1.938 176.571 174.700 -0.112 0.000 1.040 62 T CA 1.545 63.604 62.100 -0.068 0.000 1.145 62 T CB -0.225 68.685 68.868 0.069 0.000 0.866 62 T HN 0.209 nan 8.240 nan 0.000 0.427 63 K N 0.859 121.236 120.400 -0.039 0.000 2.020 63 K HA -0.123 4.230 4.320 0.055 0.000 0.212 63 K C 2.408 178.964 176.600 -0.074 0.000 1.050 63 K CA 1.100 57.364 56.287 -0.038 0.000 0.929 63 K CB -0.087 32.413 32.500 -0.001 0.000 0.714 63 K HN 0.067 nan 8.250 nan 0.000 0.443 64 K N 0.788 121.133 120.400 -0.092 0.000 2.097 64 K HA -0.101 4.252 4.320 0.055 0.000 0.206 64 K C 1.966 178.473 176.600 -0.155 0.000 1.049 64 K CA 1.155 57.381 56.287 -0.102 0.000 0.933 64 K CB -0.343 32.112 32.500 -0.075 0.000 0.717 64 K HN 0.241 nan 8.250 nan 0.000 0.442 65 M N 0.898 120.339 119.600 -0.266 0.000 2.080 65 M HA -0.185 4.328 4.480 0.055 0.000 0.260 65 M C 1.912 178.117 176.300 -0.158 0.000 1.068 65 M CA 1.764 56.898 55.300 -0.277 0.000 1.109 65 M CB 0.013 32.344 32.600 -0.447 0.000 1.342 65 M HN -0.000 nan 8.290 nan 0.000 0.405 66 V N -2.612 117.225 119.914 -0.128 0.000 2.591 66 V HA -0.079 4.074 4.120 0.055 0.000 0.249 66 V C 1.595 177.653 176.094 -0.059 0.000 1.053 66 V CA 1.660 63.910 62.300 -0.083 0.000 1.068 66 V CB -1.040 30.741 31.823 -0.070 0.000 0.689 66 V HN 0.523 nan 8.190 nan 0.000 0.462 67 E N 1.054 121.219 120.200 -0.058 0.000 2.107 67 E HA -0.101 4.282 4.350 0.055 0.000 0.191 67 E C 1.850 178.428 176.600 -0.037 0.000 0.982 67 E CA 1.220 57.596 56.400 -0.039 0.000 0.809 67 E CB -0.193 29.488 29.700 -0.033 0.000 0.756 67 E HN 0.591 nan 8.360 nan 0.000 0.459 68 N N 0.761 119.432 118.700 -0.049 0.000 2.457 68 N HA 0.006 4.779 4.740 0.055 0.000 0.180 68 N C 0.227 175.716 175.510 -0.034 0.000 1.050 68 N CA 0.334 53.360 53.050 -0.039 0.000 0.906 68 N CB 0.029 38.488 38.487 -0.046 0.000 0.968 68 N HN 0.023 nan 8.380 nan 0.000 0.445 69 A N 0.997 123.793 122.820 -0.039 0.000 2.498 69 A HA 0.098 4.451 4.320 0.055 0.000 0.239 69 A C 1.095 178.668 177.584 -0.018 0.000 1.068 69 A CA 0.009 52.029 52.037 -0.029 0.000 0.766 69 A CB 0.481 19.462 19.000 -0.032 0.000 1.003 69 A HN 0.133 nan 8.150 nan 0.000 0.497 70 K N 0.246 120.639 120.400 -0.011 0.000 2.262 70 K HA 0.027 4.380 4.320 0.055 0.000 0.200 70 K C 0.591 177.188 176.600 -0.004 0.000 1.049 70 K CA 1.220 57.503 56.287 -0.007 0.000 0.979 70 K CB 0.139 32.637 32.500 -0.004 0.000 0.773 70 K HN 0.672 nan 8.250 nan 0.000 0.474 71 K N 1.069 121.467 120.400 -0.003 0.000 2.541 71 K HA 0.237 4.590 4.320 0.055 0.000 0.250 71 K C -1.375 175.227 176.600 0.003 0.000 0.950 71 K CA -0.504 55.783 56.287 0.001 0.000 0.805 71 K CB 1.150 33.651 32.500 0.002 0.000 1.166 71 K HN -0.193 nan 8.250 nan 0.000 0.430 72 I N 3.165 123.734 120.570 -0.002 0.000 2.460 72 I HA 0.370 4.573 4.170 0.055 0.000 0.298 72 I C -0.252 175.861 176.117 -0.006 0.000 0.989 72 I CA -0.488 60.806 61.300 -0.010 0.000 1.173 72 I CB 1.719 39.698 38.000 -0.034 0.000 1.338 72 I HN 0.805 nan 8.210 nan 0.000 0.456 73 E N 3.695 123.899 120.200 0.008 0.000 2.317 73 E HA 0.547 4.930 4.350 0.055 0.000 0.270 73 E C -1.385 175.189 176.600 -0.043 0.000 0.885 73 E CA -0.713 55.684 56.400 -0.004 0.000 0.760 73 E CB 3.233 32.926 29.700 -0.013 0.000 1.227 73 E HN 0.207 nan 8.360 nan 0.000 0.434 74 V N 1.923 121.752 119.914 -0.141 0.000 2.483 74 V HA 0.314 4.467 4.120 0.055 0.000 0.295 74 V C -0.420 175.508 176.094 -0.276 0.000 1.035 74 V CA -0.405 61.675 62.300 -0.366 0.000 0.896 74 V CB 1.615 33.049 31.823 -0.648 0.000 0.986 74 V HN 0.673 nan 8.190 nan 0.000 0.447 75 E N 3.954 124.006 120.200 -0.246 0.000 2.316 75 E HA 0.430 4.813 4.350 0.055 0.000 0.254 75 E C -1.401 175.130 176.600 -0.115 0.000 0.902 75 E CA -0.528 55.823 56.400 -0.083 0.000 0.801 75 E CB 0.904 30.761 29.700 0.261 0.000 1.270 75 E HN 0.463 nan 8.360 nan 0.000 0.414 76 F N 1.878 121.822 119.950 -0.010 0.000 2.406 76 F HA 0.201 4.750 4.527 0.037 0.000 0.327 76 F C 1.301 177.140 175.800 0.066 0.000 1.153 76 F CA 0.027 58.026 58.000 -0.002 0.000 1.218 76 F CB 0.503 39.482 39.000 -0.035 0.000 1.215 76 F HN 0.461 nan 8.300 nan 0.000 0.570 77 D N 0.132 120.685 120.400 0.255 0.000 2.539 77 D HA 0.234 4.907 4.640 0.055 0.000 0.280 77 D C 0.538 176.929 176.300 0.152 0.000 1.208 77 D CA -0.316 53.811 54.000 0.212 0.000 1.088 77 D CB 1.016 41.916 40.800 0.166 0.000 1.149 77 D HN 0.421 nan 8.370 nan 0.000 0.596 78 K N -0.542 119.924 120.400 0.111 0.000 2.426 78 K HA 0.226 4.579 4.320 0.055 0.000 0.193 78 K C 0.984 177.617 176.600 0.054 0.000 1.028 78 K CA -0.114 56.221 56.287 0.079 0.000 1.047 78 K CB 0.588 33.128 32.500 0.066 0.000 0.821 78 K HN 0.261 nan 8.250 nan 0.000 0.513 79 G N 0.337 109.168 108.800 0.053 0.000 2.940 79 G HA2 0.092 4.085 3.960 0.055 0.000 0.164 79 G HA3 0.092 4.085 3.960 0.055 0.000 0.164 79 G C -0.633 174.266 174.900 -0.003 0.000 1.326 79 G CA -0.566 44.548 45.100 0.024 0.000 1.020 79 G HN -0.070 nan 8.290 nan 0.000 0.586 80 Q N 0.036 119.819 119.800 -0.028 0.000 2.310 80 Q HA 0.049 4.422 4.340 0.055 0.000 0.315 80 Q C 0.945 176.919 176.000 -0.043 0.000 1.081 80 Q CA 0.548 56.315 55.803 -0.059 0.000 0.981 80 Q CB 0.918 29.601 28.738 -0.091 0.000 1.184 80 Q HN 0.505 nan 8.270 nan 0.000 0.389 81 R N 0.430 120.879 120.500 -0.084 0.000 2.362 81 R HA 0.085 4.458 4.340 0.055 0.000 0.227 81 R C 0.214 176.494 176.300 -0.034 0.000 0.905 81 R CA 0.390 56.449 56.100 -0.068 0.000 1.067 81 R CB 0.574 30.621 30.300 -0.422 0.000 1.078 81 R HN 0.709 nan 8.270 nan 0.000 0.516 82 T N -1.243 113.264 114.554 -0.078 0.000 2.956 82 T HA 0.248 4.631 4.350 0.055 0.000 0.312 82 T C -0.817 173.818 174.700 -0.109 0.000 1.151 82 T CA -1.229 60.816 62.100 -0.092 0.000 1.024 82 T CB 2.378 71.182 68.868 -0.106 0.000 1.140 82 T HN 0.004 nan 8.240 nan 0.000 0.473 83 D N 1.185 121.520 120.400 -0.109 0.000 2.478 83 D HA 0.240 4.913 4.640 0.055 0.000 0.269 83 D C 1.416 177.602 176.300 -0.189 0.000 1.232 83 D CA -0.972 52.935 54.000 -0.156 0.000 1.059 83 D CB 0.758 41.478 40.800 -0.134 0.000 1.104 83 D HN 0.744 nan 8.370 nan 0.000 0.566 84 K N -1.056 119.154 120.400 -0.318 0.000 2.280 84 K HA -0.181 4.172 4.320 0.055 0.000 0.202 84 K C 0.821 177.201 176.600 -0.366 0.000 1.047 84 K CA 1.096 57.152 56.287 -0.384 0.000 0.942 84 K CB -0.515 31.672 32.500 -0.520 0.000 0.739 84 K HN 0.374 nan 8.250 nan 0.000 0.457 85 Y N 0.668 120.925 120.300 -0.071 0.000 2.466 85 Y HA 0.260 4.840 4.550 0.050 0.000 0.272 85 Y C 1.466 177.324 175.900 -0.069 0.000 1.169 85 Y CA -0.003 58.059 58.100 -0.062 0.000 1.285 85 Y CB 0.492 38.915 38.460 -0.061 0.000 1.078 85 Y HN 0.366 nan 8.280 nan 0.000 0.523 86 G N 0.741 109.549 108.800 0.014 0.000 2.143 86 G HA2 -0.291 3.702 3.960 0.055 0.000 0.249 86 G HA3 -0.291 3.702 3.960 0.055 0.000 0.249 86 G C 0.249 175.115 174.900 -0.057 0.000 0.981 86 G CA -0.379 44.704 45.100 -0.027 0.000 0.665 86 G HN 0.329 nan 8.290 nan 0.000 0.528 87 R N 0.407 120.882 120.500 -0.042 0.000 2.357 87 R HA 0.504 4.877 4.340 0.055 0.000 0.296 87 R C 1.146 177.340 176.300 -0.178 0.000 1.052 87 R CA 0.045 56.081 56.100 -0.106 0.000 0.988 87 R CB 0.899 31.178 30.300 -0.035 0.000 1.025 87 R HN 0.284 nan 8.270 nan 0.000 0.469 88 G N 2.503 111.064 108.800 -0.398 0.000 2.554 88 G HA2 0.255 4.248 3.960 0.055 0.000 0.238 88 G HA3 0.255 4.248 3.960 0.055 0.000 0.238 88 G C -0.371 174.487 174.900 -0.070 0.000 1.259 88 G CA -0.504 44.353 45.100 -0.404 0.000 0.843 88 G HN 0.366 nan 8.290 nan 0.000 0.582 89 L N 1.450 122.746 121.223 0.122 0.000 2.343 89 L HA 0.697 5.070 4.340 0.055 0.000 0.278 89 L C 0.247 177.178 176.870 0.103 0.000 0.996 89 L CA -0.491 54.404 54.840 0.092 0.000 0.831 89 L CB 1.479 43.556 42.059 0.029 0.000 1.232 89 L HN 0.771 nan 8.230 nan 0.000 0.413 90 A N 2.409 125.197 122.820 -0.053 0.000 2.586 90 A HA 0.748 5.101 4.320 0.055 0.000 0.290 90 A C -2.093 175.296 177.584 -0.325 0.000 1.086 90 A CA -0.520 51.358 52.037 -0.266 0.000 0.665 90 A CB 1.095 19.813 19.000 -0.470 0.000 1.279 90 A HN 0.424 nan 8.150 nan 0.000 0.423 91 Y N 0.579 120.841 120.300 -0.064 0.000 2.320 91 Y HA 0.590 5.174 4.550 0.057 0.000 0.334 91 Y C 0.278 176.081 175.900 -0.162 0.000 1.055 91 Y CA -0.671 57.383 58.100 -0.076 0.000 1.143 91 Y CB 1.151 39.645 38.460 0.056 0.000 1.193 91 Y HN 0.354 nan 8.280 nan 0.000 0.477 92 I N 4.089 124.585 120.570 -0.123 0.000 2.404 92 I HA 0.259 4.462 4.170 0.055 0.000 0.293 92 I C -0.857 175.108 176.117 -0.253 0.000 0.992 92 I CA -1.592 59.617 61.300 -0.152 0.000 1.149 92 I CB 0.905 38.797 38.000 -0.181 0.000 1.315 92 I HN 0.522 nan 8.210 nan 0.000 0.446 93 Y N 3.425 123.672 120.300 -0.089 0.000 2.409 93 Y HA 0.666 5.247 4.550 0.051 0.000 0.339 93 Y C 0.393 176.250 175.900 -0.072 0.000 1.033 93 Y CA -0.945 57.114 58.100 -0.068 0.000 1.094 93 Y CB 2.011 40.435 38.460 -0.060 0.000 1.210 93 Y HN 0.626 nan 8.280 nan 0.000 0.456 94 A N 2.315 125.167 122.820 0.053 0.000 2.310 94 A HA 0.525 4.878 4.320 0.055 0.000 0.304 94 A C -0.556 177.043 177.584 0.025 0.000 1.231 94 A CA -0.729 51.313 52.037 0.008 0.000 0.799 94 A CB 0.059 19.029 19.000 -0.050 0.000 1.162 94 A HN 0.893 nan 8.150 nan 0.000 0.486 95 D N 2.040 122.456 120.400 0.026 0.000 2.701 95 D HA -0.217 4.456 4.640 0.055 0.000 0.235 95 D C 1.243 177.567 176.300 0.041 0.000 1.155 95 D CA 2.632 56.645 54.000 0.022 0.000 0.649 95 D CB -1.203 39.600 40.800 0.006 0.000 1.050 95 D HN 1.892 nan 8.370 nan 0.000 0.425 96 G N -1.167 107.681 108.800 0.080 0.000 2.205 96 G HA2 -0.350 3.643 3.960 0.055 0.000 0.261 96 G HA3 -0.350 3.643 3.960 0.055 0.000 0.261 96 G C 0.308 175.326 174.900 0.197 0.000 0.980 96 G CA 0.580 45.743 45.100 0.104 0.000 0.632 96 G HN 0.368 nan 8.290 nan 0.000 0.533 97 K N 0.560 121.042 120.400 0.137 0.000 2.183 97 K HA 0.437 4.790 4.320 0.055 0.000 0.274 97 K C 0.395 176.985 176.600 -0.016 0.000 1.009 97 K CA -0.698 55.633 56.287 0.073 0.000 0.888 97 K CB 1.380 33.892 32.500 0.020 0.000 1.078 97 K HN 0.321 nan 8.250 nan 0.000 0.459 98 M N 4.269 123.762 119.600 -0.177 0.000 2.227 98 M HA -0.039 4.474 4.480 0.055 0.000 0.349 98 M C 0.953 177.084 176.300 -0.281 0.000 1.443 98 M CA -0.042 54.915 55.300 -0.572 0.000 1.110 98 M CB 0.749 32.938 32.600 -0.686 0.000 1.773 98 M HN 0.359 nan 8.290 nan 0.000 0.463 99 V N 5.449 125.208 119.914 -0.257 0.000 2.343 99 V HA -0.297 3.856 4.120 0.055 0.000 0.247 99 V C 1.875 177.944 176.094 -0.040 0.000 1.051 99 V CA 2.195 64.425 62.300 -0.115 0.000 1.036 99 V CB -0.963 30.795 31.823 -0.110 0.000 0.654 99 V HN 0.864 nan 8.190 nan 0.000 0.451 100 N N 0.114 118.777 118.700 -0.062 0.000 2.094 100 N HA -0.276 4.497 4.740 0.055 0.000 0.191 100 N C 1.963 177.493 175.510 0.032 0.000 1.023 100 N CA 1.736 54.802 53.050 0.027 0.000 0.857 100 N CB -0.167 38.382 38.487 0.104 0.000 1.013 100 N HN 0.656 nan 8.380 nan 0.000 0.426 101 E N 1.264 121.446 120.200 -0.031 0.000 2.072 101 E HA -0.093 4.290 4.350 0.055 0.000 0.190 101 E C 2.067 178.686 176.600 0.032 0.000 0.982 101 E CA 0.775 57.165 56.400 -0.018 0.000 0.803 101 E CB -0.018 29.631 29.700 -0.085 0.000 0.755 101 E HN 0.307 nan 8.360 nan 0.000 0.453 102 A N 1.407 124.263 122.820 0.060 0.000 1.908 102 A HA -0.229 4.124 4.320 0.055 0.000 0.218 102 A C 2.042 179.764 177.584 0.229 0.000 1.181 102 A CA 1.804 53.943 52.037 0.170 0.000 0.627 102 A CB -0.380 18.754 19.000 0.224 0.000 0.818 102 A HN 0.166 nan 8.150 nan 0.000 0.445 103 K N -0.617 119.939 120.400 0.261 0.000 2.026 103 K HA -0.064 4.289 4.320 0.055 0.000 0.208 103 K C 1.862 178.462 176.600 0.001 0.000 1.048 103 K CA 1.451 57.855 56.287 0.195 0.000 0.929 103 K CB -0.366 32.257 32.500 0.206 0.000 0.713 103 K HN 0.288 nan 8.250 nan 0.000 0.439 104 V N 1.257 121.198 119.914 0.045 0.000 2.343 104 V HA -0.220 3.933 4.120 0.055 0.000 0.247 104 V C 2.287 178.405 176.094 0.041 0.000 1.051 104 V CA 1.685 64.017 62.300 0.052 0.000 1.036 104 V CB -0.435 31.435 31.823 0.079 0.000 0.654 104 V HN 0.233 nan 8.190 nan 0.000 0.451 105 R N 0.543 121.055 120.500 0.020 0.000 2.159 105 R HA -0.157 4.216 4.340 0.055 0.000 0.237 105 R C 1.892 178.172 176.300 -0.033 0.000 1.131 105 R CA 1.495 57.599 56.100 0.008 0.000 0.982 105 R CB -0.366 29.943 30.300 0.015 0.000 0.868 105 R HN 0.460 nan 8.270 nan 0.000 0.453 106 Q N -1.242 118.479 119.800 -0.132 0.000 2.246 106 Q HA 0.307 4.680 4.340 0.055 0.000 0.202 106 Q C 0.230 176.093 176.000 -0.227 0.000 0.883 106 Q CA 0.653 56.317 55.803 -0.233 0.000 0.952 106 Q CB 0.912 29.337 28.738 -0.523 0.000 1.078 106 Q HN 0.477 nan 8.270 nan 0.000 0.493 107 G N 0.522 109.246 108.800 -0.127 0.000 2.246 107 G HA2 -0.258 3.735 3.960 0.055 0.000 0.273 107 G HA3 -0.258 3.735 3.960 0.055 0.000 0.273 107 G C 0.183 174.849 174.900 -0.390 0.000 1.055 107 G CA 0.375 45.356 45.100 -0.198 0.000 0.851 107 G HN 0.416 nan 8.290 nan 0.000 0.500 108 L N -0.723 120.320 121.223 -0.301 0.000 3.168 108 L HA 0.674 5.047 4.340 0.055 0.000 0.277 108 L C 0.839 177.624 176.870 -0.140 0.000 1.245 108 L CA 0.467 55.149 54.840 -0.263 0.000 1.035 108 L CB 0.227 42.116 42.059 -0.282 0.000 1.399 108 L HN 0.754 nan 8.230 nan 0.000 0.580 109 A N -0.048 122.693 122.820 -0.132 0.000 2.583 109 A HA 0.626 4.979 4.320 0.055 0.000 0.292 109 A C -1.521 176.058 177.584 -0.009 0.000 1.045 109 A CA -0.743 51.267 52.037 -0.045 0.000 0.672 109 A CB 1.347 20.364 19.000 0.028 0.000 1.283 109 A HN 0.037 nan 8.150 nan 0.000 0.419 110 K N 0.635 121.055 120.400 0.032 0.000 2.259 110 K HA 0.629 4.982 4.320 0.055 0.000 0.249 110 K C -0.699 175.969 176.600 0.114 0.000 0.942 110 K CA -0.902 55.452 56.287 0.113 0.000 0.816 110 K CB 2.417 34.978 32.500 0.103 0.000 1.155 110 K HN 0.449 nan 8.250 nan 0.000 0.428 111 V N 2.115 122.105 119.914 0.126 0.000 2.599 111 V HA 0.282 4.435 4.120 0.055 0.000 0.300 111 V C 0.188 176.321 176.094 0.064 0.000 1.034 111 V CA 0.507 62.866 62.300 0.099 0.000 1.115 111 V CB 0.505 32.377 31.823 0.083 0.000 0.934 111 V HN 0.981 nan 8.190 nan 0.000 0.485 112 A N 3.642 126.503 122.820 0.069 0.000 2.536 112 A HA 0.708 5.061 4.320 0.055 0.000 0.293 112 A C -0.771 176.839 177.584 0.042 0.000 1.119 112 A CA -0.730 51.291 52.037 -0.026 0.000 0.654 112 A CB 0.429 19.393 19.000 -0.059 0.000 1.291 112 A HN 0.910 nan 8.150 nan 0.000 0.439 113 Y N -1.828 118.412 120.300 -0.099 0.000 3.305 113 Y HA -0.174 4.411 4.550 0.059 0.000 0.212 113 Y C 0.359 176.090 175.900 -0.280 0.000 1.248 113 Y CA 0.720 58.688 58.100 -0.220 0.000 1.359 113 Y CB -2.043 36.452 38.460 0.058 0.000 1.407 113 Y HN 0.484 nan 8.280 nan 0.000 0.572 114 V N 1.298 121.090 119.914 -0.202 0.000 2.370 114 V HA 0.098 4.251 4.120 0.055 0.000 0.257 114 V C 0.178 176.162 176.094 -0.184 0.000 1.064 114 V CA -0.288 61.959 62.300 -0.088 0.000 0.975 114 V CB -0.485 31.310 31.823 -0.046 0.000 1.067 114 V HN 0.181 nan 8.190 nan 0.000 0.485 115 Y N 3.680 124.030 120.300 0.084 0.000 2.360 115 Y HA 0.401 4.985 4.550 0.057 0.000 0.337 115 Y C 1.004 176.933 175.900 0.049 0.000 1.039 115 Y CA -1.402 56.736 58.100 0.063 0.000 1.109 115 Y CB 1.248 39.746 38.460 0.063 0.000 1.201 115 Y HN 0.513 nan 8.280 nan 0.000 0.458 116 K N 1.609 122.127 120.400 0.197 0.000 2.511 116 K HA 0.114 4.467 4.320 0.055 0.000 0.277 116 K C 1.042 177.711 176.600 0.115 0.000 1.025 116 K CA 1.064 57.425 56.287 0.123 0.000 1.112 116 K CB -0.350 32.207 32.500 0.095 0.000 0.859 116 K HN 1.070 nan 8.250 nan 0.000 0.485 117 G N 2.859 111.713 108.800 0.090 0.000 2.258 117 G HA2 -0.245 3.748 3.960 0.055 0.000 0.233 117 G HA3 -0.245 3.748 3.960 0.055 0.000 0.233 117 G C 0.034 174.986 174.900 0.086 0.000 1.006 117 G CA -0.107 45.038 45.100 0.075 0.000 0.620 117 G HN 0.614 nan 8.290 nan 0.000 0.511 118 N N 1.518 120.287 118.700 0.114 0.000 2.735 118 N HA 0.318 5.091 4.740 0.055 0.000 0.312 118 N C 0.299 175.903 175.510 0.157 0.000 1.843 118 N CA 0.221 53.344 53.050 0.121 0.000 0.945 118 N CB 0.465 39.012 38.487 0.100 0.000 1.299 118 N HN 0.656 nan 8.380 nan 0.000 0.489 119 N N -1.863 116.923 118.700 0.145 0.000 2.305 119 N HA 0.062 4.835 4.740 0.055 0.000 0.248 119 N C 0.673 176.247 175.510 0.107 0.000 1.290 119 N CA -0.278 52.859 53.050 0.146 0.000 0.873 119 N CB -0.175 38.373 38.487 0.103 0.000 1.261 119 N HN -0.210 nan 8.380 nan 0.000 0.504 120 T N 0.015 114.611 114.554 0.069 0.000 2.665 120 T HA -0.158 4.225 4.350 0.055 0.000 0.268 120 T C 0.626 175.215 174.700 -0.185 0.000 1.035 120 T CA 1.476 63.504 62.100 -0.120 0.000 1.151 120 T CB -0.313 68.390 68.868 -0.276 0.000 0.862 120 T HN 0.446 nan 8.240 nan 0.000 0.438 121 H N 0.499 119.576 119.070 0.012 0.000 2.519 121 H HA 0.296 4.884 4.556 0.053 0.000 0.289 121 H C 1.891 177.235 175.328 0.026 0.000 1.040 121 H CA -0.055 55.941 56.048 -0.086 0.000 1.165 121 H CB -0.106 29.429 29.762 -0.378 0.000 1.462 121 H HN 0.590 nan 8.280 nan 0.000 0.555 122 E N 1.052 121.343 120.200 0.151 0.000 2.049 122 E HA -0.216 4.167 4.350 0.055 0.000 0.198 122 E C 1.932 178.581 176.600 0.082 0.000 1.007 122 E CA 1.039 57.510 56.400 0.119 0.000 0.809 122 E CB 0.315 30.069 29.700 0.089 0.000 0.749 122 E HN 0.173 nan 8.360 nan 0.000 0.450 123 Q N 0.395 120.233 119.800 0.064 0.000 2.224 123 Q HA -0.121 4.252 4.340 0.055 0.000 0.203 123 Q C 2.268 178.291 176.000 0.038 0.000 0.970 123 Q CA 0.730 56.557 55.803 0.041 0.000 0.865 123 Q CB -0.102 28.654 28.738 0.030 0.000 0.922 123 Q HN 0.381 nan 8.270 nan 0.000 0.445 124 L N -0.119 121.135 121.223 0.053 0.000 2.072 124 L HA -0.120 4.253 4.340 0.055 0.000 0.205 124 L C 1.968 178.850 176.870 0.020 0.000 1.079 124 L CA 1.222 56.079 54.840 0.027 0.000 0.752 124 L CB -0.476 41.591 42.059 0.014 0.000 0.906 124 L HN 0.135 nan 8.230 nan 0.000 0.436 125 L N -0.378 120.872 121.223 0.045 0.000 2.093 125 L HA -0.092 4.281 4.340 0.055 0.000 0.208 125 L C 2.700 179.596 176.870 0.043 0.000 1.085 125 L CA 1.532 56.402 54.840 0.051 0.000 0.755 125 L CB -0.658 41.455 42.059 0.090 0.000 0.904 125 L HN 0.196 nan 8.230 nan 0.000 0.435 126 R N -0.665 119.856 120.500 0.036 0.000 2.092 126 R HA -0.182 4.191 4.340 0.055 0.000 0.231 126 R C 2.196 178.491 176.300 -0.009 0.000 1.119 126 R CA 1.029 57.138 56.100 0.014 0.000 0.970 126 R CB -0.235 30.070 30.300 0.007 0.000 0.864 126 R HN 0.091 nan 8.270 nan 0.000 0.440 127 K N 1.181 121.578 120.400 -0.006 0.000 2.097 127 K HA -0.046 4.307 4.320 0.055 0.000 0.206 127 K C 1.772 178.361 176.600 -0.019 0.000 1.049 127 K CA 1.594 57.871 56.287 -0.018 0.000 0.933 127 K CB -0.251 32.243 32.500 -0.010 0.000 0.717 127 K HN 0.133 nan 8.250 nan 0.000 0.442 128 A N 0.598 123.416 122.820 -0.003 0.000 1.930 128 A HA -0.148 4.205 4.320 0.055 0.000 0.217 128 A C 2.153 179.744 177.584 0.011 0.000 1.175 128 A CA 1.734 53.773 52.037 0.005 0.000 0.627 128 A CB -0.555 18.454 19.000 0.016 0.000 0.815 128 A HN 0.585 nan 8.150 nan 0.000 0.443 129 E N -0.101 120.110 120.200 0.018 0.000 2.107 129 E HA -0.050 4.333 4.350 0.055 0.000 0.191 129 E C 2.076 178.597 176.600 -0.132 0.000 0.982 129 E CA 0.849 57.266 56.400 0.028 0.000 0.809 129 E CB -0.229 29.509 29.700 0.065 0.000 0.756 129 E HN 0.513 nan 8.360 nan 0.000 0.459 130 A N 0.774 123.515 122.820 -0.131 0.000 1.902 130 A HA -0.242 4.111 4.320 0.055 0.000 0.217 130 A C 2.120 179.613 177.584 -0.152 0.000 1.181 130 A CA 1.720 53.651 52.037 -0.177 0.000 0.623 130 A CB -0.568 18.361 19.000 -0.118 0.000 0.818 130 A HN 0.304 nan 8.150 nan 0.000 0.443 131 Q N -0.441 119.306 119.800 -0.088 0.000 2.119 131 Q HA 0.031 4.404 4.340 0.055 0.000 0.201 131 Q C 2.020 177.989 176.000 -0.051 0.000 0.972 131 Q CA 1.788 57.555 55.803 -0.060 0.000 0.847 131 Q CB -0.467 28.252 28.738 -0.032 0.000 0.903 131 Q HN 0.577 nan 8.270 nan 0.000 0.433 132 A N 0.207 123.008 122.820 -0.031 0.000 1.969 132 A HA -0.147 4.206 4.320 0.055 0.000 0.218 132 A C 1.867 179.462 177.584 0.018 0.000 1.169 132 A CA 1.339 53.405 52.037 0.049 0.000 0.635 132 A CB -0.275 18.833 19.000 0.181 0.000 0.810 132 A HN 0.287 nan 8.150 nan 0.000 0.445 133 K N -0.336 119.899 120.400 -0.276 0.000 2.031 133 K HA -0.074 4.279 4.320 0.055 0.000 0.205 133 K C 2.037 178.526 176.600 -0.184 0.000 1.049 133 K CA 1.182 57.195 56.287 -0.457 0.000 0.939 133 K CB -0.192 31.858 32.500 -0.750 0.000 0.717 133 K HN 0.350 nan 8.250 nan 0.000 0.438 134 K N 1.336 121.645 120.400 -0.151 0.000 2.304 134 K HA -0.211 4.142 4.320 0.055 0.000 0.204 134 K C 0.803 177.375 176.600 -0.048 0.000 1.044 134 K CA 1.596 57.829 56.287 -0.090 0.000 0.932 134 K CB 0.079 32.534 32.500 -0.075 0.000 0.735 134 K HN 0.242 nan 8.250 nan 0.000 0.468 135 E N -0.368 119.815 120.200 -0.028 0.000 2.501 135 E HA 0.069 4.452 4.350 0.055 0.000 0.201 135 E C -0.570 176.051 176.600 0.035 0.000 1.016 135 E CA -0.163 56.239 56.400 0.004 0.000 0.920 135 E CB 0.588 30.292 29.700 0.006 0.000 1.023 135 E HN 0.103 nan 8.360 nan 0.000 0.474 136 K N 0.954 121.390 120.400 0.060 0.000 3.003 136 K HA -0.222 4.131 4.320 0.055 0.000 0.257 136 K C -0.286 176.385 176.600 0.119 0.000 0.958 136 K CA 0.190 56.556 56.287 0.131 0.000 0.707 136 K CB -1.258 31.292 32.500 0.084 0.000 1.279 136 K HN 0.143 nan 8.250 nan 0.000 0.479 137 L N 1.581 122.877 121.223 0.122 0.000 2.455 137 L HA -0.011 4.362 4.340 0.055 0.000 0.272 137 L C 1.146 177.949 176.870 -0.111 0.000 1.174 137 L CA 1.064 55.920 54.840 0.026 0.000 0.869 137 L CB -0.047 42.032 42.059 0.033 0.000 1.130 137 L HN 0.378 nan 8.230 nan 0.000 0.474 138 N N 2.179 120.758 118.700 -0.202 0.000 1.154 138 N HA -0.410 4.363 4.740 0.055 0.000 0.135 138 N C 1.372 176.345 175.510 -0.897 0.000 0.562 138 N CA 2.564 55.277 53.050 -0.563 0.000 0.947 138 N CB -0.827 37.286 38.487 -0.623 0.000 1.354 138 N HN 0.803 nan 8.380 nan 0.000 0.505 139 I N -2.681 117.165 120.570 -1.207 0.000 2.623 139 I HA -0.166 4.037 4.170 0.055 0.000 0.261 139 I C 1.070 176.737 176.117 -0.751 0.000 1.204 139 I CA 1.567 62.228 61.300 -1.065 0.000 1.444 139 I CB -0.542 36.828 38.000 -1.051 0.000 1.094 139 I HN 0.423 nan 8.210 nan 0.000 0.451 140 W N 2.127 123.294 121.300 -0.221 0.000 3.290 140 W HA 0.204 4.897 4.660 0.055 0.000 0.287 140 W C 1.557 178.033 176.519 -0.071 0.000 1.288 140 W CA -0.048 57.227 57.345 -0.116 0.000 1.725 140 W CB -0.047 29.353 29.460 -0.100 0.000 1.103 140 W HN 0.217 nan 8.180 nan 0.000 0.670 141 S N 0.000 115.737 115.700 0.062 0.000 2.498 141 S HA 0.000 4.503 4.470 0.055 0.000 0.327 141 S CA 0.000 58.249 58.200 0.082 0.000 1.107 141 S CB 0.000 63.245 63.200 0.075 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517