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 3jut_1_D DATA FIRST_RESID 1 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAMD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.300 56.287 0.021 0.000 0.838 1 K CB 0.000 32.516 32.500 0.026 0.000 1.064 2 K N 1.981 122.390 120.400 0.014 0.000 2.426 2 K HA 0.554 4.874 4.320 -0.001 0.000 0.251 2 K C -2.615 173.988 176.600 0.004 0.000 0.941 2 K CA -2.281 54.009 56.287 0.006 0.000 0.808 2 K CB 2.179 34.683 32.500 0.006 0.000 1.265 2 K HN 0.443 nan 8.250 nan 0.000 0.432 3 P HA 0.174 nan 4.420 nan 0.000 0.274 3 P C -1.273 176.022 177.300 -0.008 0.000 1.237 3 P CA -0.273 62.818 63.100 -0.015 0.000 0.793 3 P CB 0.880 32.562 31.700 -0.030 0.000 0.977 4 K N 0.639 121.035 120.400 -0.006 0.000 2.443 4 K HA 0.592 4.911 4.320 -0.001 0.000 0.251 4 K C -0.489 176.122 176.600 0.018 0.000 0.972 4 K CA -0.951 55.344 56.287 0.014 0.000 0.833 4 K CB 1.617 34.137 32.500 0.033 0.000 1.317 4 K HN 0.310 nan 8.250 nan 0.000 0.441 5 L N 1.771 123.031 121.223 0.062 0.000 2.343 5 L HA 0.495 4.834 4.340 -0.001 0.000 0.275 5 L C -0.470 176.539 176.870 0.232 0.000 1.056 5 L CA -1.002 53.928 54.840 0.150 0.000 0.804 5 L CB 0.432 42.598 42.059 0.178 0.000 1.203 5 L HN 0.317 nan 8.230 nan 0.000 0.440 6 L N 2.880 124.263 121.223 0.267 0.000 2.294 6 L HA 0.368 4.707 4.340 -0.001 0.000 0.283 6 L C -1.022 176.139 176.870 0.486 0.000 1.015 6 L CA -0.489 54.533 54.840 0.303 0.000 0.831 6 L CB 1.007 43.091 42.059 0.042 0.000 1.217 6 L HN 0.488 nan 8.230 nan 0.000 0.420 7 Y N 3.982 124.431 120.300 0.248 0.000 2.335 7 Y HA 0.338 4.887 4.550 -0.001 0.000 0.339 7 Y C -0.203 175.692 175.900 -0.009 0.000 0.987 7 Y CA -0.621 57.464 58.100 -0.025 0.000 1.140 7 Y CB 1.325 39.627 38.460 -0.262 0.000 1.173 7 Y HN 0.615 nan 8.280 nan 0.000 0.486 8 C N 7.117 126.029 119.300 -0.645 0.000 2.265 8 C HA 0.279 4.738 4.460 -0.001 0.000 0.332 8 C C 1.624 176.109 174.990 -0.842 0.000 1.248 8 C CA 0.276 58.825 59.018 -0.780 0.000 1.727 8 C CB -1.131 26.124 27.740 -0.810 0.000 2.348 8 C HN 1.128 nan 8.230 nan 0.000 0.519 9 S N 4.527 119.944 115.700 -0.472 0.000 2.381 9 S HA -0.259 4.211 4.470 -0.001 0.000 0.230 9 S C 0.858 175.290 174.600 -0.281 0.000 1.052 9 S CA 1.492 59.524 58.200 -0.280 0.000 1.068 9 S CB -0.725 62.312 63.200 -0.273 0.000 0.918 9 S HN 0.885 nan 8.310 nan 0.000 0.448 10 N N 2.069 120.593 118.700 -0.294 0.000 2.400 10 N HA 0.387 5.126 4.740 -0.001 0.000 0.278 10 N C 1.010 176.435 175.510 -0.142 0.000 1.247 10 N CA 1.019 53.945 53.050 -0.207 0.000 0.970 10 N CB -0.323 38.035 38.487 -0.215 0.000 1.312 10 N HN 0.590 nan 8.380 nan 0.000 0.488 11 G N 1.872 110.608 108.800 -0.106 0.000 2.317 11 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.227 11 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.227 11 G C 0.682 175.434 174.900 -0.247 0.000 1.042 11 G CA 0.072 45.155 45.100 -0.029 0.000 0.623 11 G HN 1.441 nan 8.290 nan 0.000 0.509 12 G N -0.552 108.021 108.800 -0.378 0.000 2.203 12 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.231 12 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.231 12 G C -0.181 174.392 174.900 -0.544 0.000 1.058 12 G CA 0.918 45.729 45.100 -0.482 0.000 0.781 12 G HN 1.441 nan 8.290 nan 0.000 0.496 13 H N -1.307 117.472 119.070 -0.485 0.000 2.492 13 H HA 0.643 5.198 4.556 -0.001 0.000 0.345 13 H C 0.087 175.249 175.328 -0.276 0.000 1.136 13 H CA -0.605 55.304 56.048 -0.233 0.000 1.202 13 H CB 0.864 30.559 29.762 -0.112 0.000 1.524 13 H HN 0.156 nan 8.280 nan 0.000 0.506 14 F N 1.946 122.039 119.950 0.238 0.000 2.399 14 F HA 0.108 4.635 4.527 -0.001 0.000 0.342 14 F C 0.231 176.145 175.800 0.189 0.000 1.106 14 F CA -0.761 57.374 58.000 0.226 0.000 1.196 14 F CB 0.461 39.574 39.000 0.187 0.000 1.163 14 F HN 0.292 nan 8.300 nan 0.000 0.547 15 L N 4.146 125.575 121.223 0.343 0.000 2.453 15 L HA 0.245 4.584 4.340 -0.001 0.000 0.272 15 L C -0.075 176.865 176.870 0.117 0.000 1.182 15 L CA 0.315 55.261 54.840 0.177 0.000 0.858 15 L CB 0.124 42.179 42.059 -0.005 0.000 1.120 15 L HN 0.705 nan 8.230 nan 0.000 0.474 16 R N 5.355 125.899 120.500 0.073 0.000 2.538 16 R HA 0.561 4.901 4.340 -0.001 0.000 0.292 16 R C -1.570 174.742 176.300 0.020 0.000 1.008 16 R CA -0.605 55.538 56.100 0.073 0.000 0.896 16 R CB 1.012 31.376 30.300 0.107 0.000 1.187 16 R HN 0.718 nan 8.270 nan 0.000 0.440 17 I N 6.304 126.880 120.570 0.011 0.000 2.328 17 I HA 0.238 4.407 4.170 -0.001 0.000 0.287 17 I C 0.029 176.104 176.117 -0.071 0.000 1.012 17 I CA -0.684 60.602 61.300 -0.025 0.000 1.195 17 I CB 1.326 39.305 38.000 -0.035 0.000 1.350 17 I HN 0.451 nan 8.210 nan 0.000 0.464 18 L N 7.970 129.119 121.223 -0.123 0.000 2.453 18 L HA 0.212 4.552 4.340 -0.001 0.000 0.261 18 L C -1.223 175.505 176.870 -0.237 0.000 1.179 18 L CA -1.325 53.348 54.840 -0.278 0.000 0.813 18 L CB 0.445 42.396 42.059 -0.179 0.000 1.110 18 L HN 0.335 nan 8.230 nan 0.000 0.466 19 P HA -0.194 nan 4.420 nan 0.000 0.216 19 P C 0.581 177.844 177.300 -0.061 0.000 1.150 19 P CA 1.230 64.245 63.100 -0.142 0.000 0.843 19 P CB -0.010 31.618 31.700 -0.119 0.000 0.787 20 D N -2.065 118.298 120.400 -0.060 0.000 2.363 20 D HA 0.065 4.704 4.640 -0.001 0.000 0.226 20 D C 1.379 177.681 176.300 0.003 0.000 1.020 20 D CA 0.748 54.736 54.000 -0.021 0.000 0.892 20 D CB -1.027 39.760 40.800 -0.022 0.000 0.900 20 D HN 0.245 nan 8.370 nan 0.000 0.531 21 G N -0.695 108.107 108.800 0.003 0.000 2.157 21 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.248 21 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.248 21 G C 0.406 175.342 174.900 0.060 0.000 0.979 21 G CA 0.265 45.396 45.100 0.052 0.000 0.650 21 G HN 0.465 nan 8.290 nan 0.000 0.529 22 T N 0.311 114.876 114.554 0.019 0.000 2.926 22 T HA 0.468 4.818 4.350 -0.001 0.000 0.307 22 T C 0.233 174.934 174.700 0.002 0.000 1.059 22 T CA 0.390 62.498 62.100 0.014 0.000 1.122 22 T CB 2.202 71.065 68.868 -0.008 0.000 0.972 22 T HN 0.561 nan 8.240 nan 0.000 0.545 23 V N 4.369 124.287 119.914 0.007 0.000 2.577 23 V HA 0.572 4.691 4.120 -0.001 0.000 0.303 23 V C -0.640 175.448 176.094 -0.010 0.000 1.042 23 V CA -0.722 61.574 62.300 -0.007 0.000 0.872 23 V CB 1.924 33.740 31.823 -0.011 0.000 0.998 23 V HN 1.118 nan 8.190 nan 0.000 0.423 24 D N 3.211 123.605 120.400 -0.010 0.000 2.946 24 D HA 0.599 5.239 4.640 -0.001 0.000 0.337 24 D C -0.307 175.990 176.300 -0.005 0.000 1.332 24 D CA -0.268 53.717 54.000 -0.026 0.000 0.935 24 D CB 1.654 42.433 40.800 -0.035 0.000 1.440 24 D HN 0.715 nan 8.370 nan 0.000 0.540 25 G N -1.497 107.270 108.800 -0.055 0.000 2.524 25 G HA2 0.536 4.496 3.960 -0.001 0.000 0.310 25 G HA3 0.536 4.496 3.960 -0.001 0.000 0.310 25 G C -1.290 173.700 174.900 0.151 0.000 1.279 25 G CA -0.530 44.594 45.100 0.041 0.000 0.974 25 G HN 0.490 nan 8.290 nan 0.000 0.484 26 T N -0.368 114.378 114.554 0.320 0.000 2.887 26 T HA 0.381 4.730 4.350 -0.001 0.000 0.288 26 T C 1.079 176.032 174.700 0.422 0.000 1.021 26 T CA -0.718 61.606 62.100 0.372 0.000 1.000 26 T CB 1.247 70.257 68.868 0.236 0.000 1.034 26 T HN 0.431 nan 8.240 nan 0.000 0.467 27 R N 1.625 122.290 120.500 0.274 0.000 2.307 27 R HA 0.071 4.411 4.340 -0.001 0.000 0.199 27 R C -0.148 176.328 176.300 0.294 0.000 1.000 27 R CA 0.049 56.269 56.100 0.201 0.000 1.023 27 R CB -0.025 30.276 30.300 0.001 0.000 0.908 27 R HN 0.496 nan 8.270 nan 0.000 0.473 28 D N 1.404 121.944 120.400 0.233 0.000 2.352 28 D HA 0.019 4.659 4.640 -0.001 0.000 0.245 28 D C 0.856 177.193 176.300 0.063 0.000 1.224 28 D CA -0.025 54.057 54.000 0.137 0.000 0.879 28 D CB 0.669 41.524 40.800 0.092 0.000 1.057 28 D HN -0.125 nan 8.370 nan 0.000 0.491 29 R N 2.131 122.621 120.500 -0.016 0.000 2.235 29 R HA -0.039 4.300 4.340 -0.001 0.000 0.213 29 R C 1.053 177.235 176.300 -0.197 0.000 1.059 29 R CA 0.484 56.418 56.100 -0.276 0.000 0.997 29 R CB 0.259 30.408 30.300 -0.252 0.000 0.884 29 R HN 0.357 nan 8.270 nan 0.000 0.462 30 S N 0.540 116.183 115.700 -0.095 0.000 2.555 30 S HA -0.064 4.405 4.470 -0.001 0.000 0.230 30 S C 0.474 175.026 174.600 -0.079 0.000 0.978 30 S CA 0.183 58.337 58.200 -0.077 0.000 0.934 30 S CB -0.107 63.069 63.200 -0.040 0.000 0.766 30 S HN 0.307 nan 8.310 nan 0.000 0.533 31 D N 1.597 121.955 120.400 -0.070 0.000 2.389 31 D HA 0.032 4.672 4.640 -0.001 0.000 0.247 31 D C 0.699 176.920 176.300 -0.131 0.000 1.128 31 D CA 0.079 54.047 54.000 -0.053 0.000 0.884 31 D CB 0.708 41.523 40.800 0.026 0.000 1.194 31 D HN 0.177 nan 8.370 nan 0.000 0.441 32 Q N 2.216 121.861 119.800 -0.259 0.000 2.424 32 Q HA -0.067 4.272 4.340 -0.001 0.000 0.204 32 Q C 0.597 176.368 176.000 -0.381 0.000 0.933 32 Q CA 0.701 56.281 55.803 -0.372 0.000 0.929 32 Q CB 0.101 28.545 28.738 -0.491 0.000 1.037 32 Q HN 0.617 nan 8.270 nan 0.000 0.511 33 H N 0.117 119.170 119.070 -0.028 0.000 2.549 33 H HA 0.163 4.718 4.556 -0.001 0.000 0.279 33 H C 1.817 177.131 175.328 -0.023 0.000 1.018 33 H CA -0.077 55.956 56.048 -0.025 0.000 1.175 33 H CB 0.188 29.943 29.762 -0.011 0.000 1.485 33 H HN 0.230 nan 8.280 nan 0.000 0.543 34 I N -2.019 118.573 120.570 0.036 0.000 3.603 34 I HA 0.121 4.291 4.170 -0.001 0.000 0.297 34 I C -0.042 176.063 176.117 -0.021 0.000 1.269 34 I CA 0.005 61.319 61.300 0.024 0.000 1.361 34 I CB 0.255 38.262 38.000 0.011 0.000 1.063 34 I HN -0.082 nan 8.210 nan 0.000 0.448 35 Q N 2.611 122.379 119.800 -0.053 0.000 2.307 35 Q HA 0.563 4.903 4.340 -0.001 0.000 0.261 35 Q C -1.116 174.851 176.000 -0.056 0.000 1.051 35 Q CA 0.459 56.225 55.803 -0.062 0.000 0.911 35 Q CB 1.321 30.013 28.738 -0.077 0.000 1.227 35 Q HN 0.456 nan 8.270 nan 0.000 0.418 36 L N 2.353 123.543 121.223 -0.055 0.000 2.346 36 L HA 0.448 4.788 4.340 -0.001 0.000 0.276 36 L C -0.438 176.395 176.870 -0.062 0.000 1.006 36 L CA -1.094 53.701 54.840 -0.075 0.000 0.817 36 L CB 1.887 43.888 42.059 -0.096 0.000 1.272 36 L HN 0.436 nan 8.230 nan 0.000 0.421 37 Q N 2.614 122.371 119.800 -0.072 0.000 2.303 37 Q HA 0.504 4.844 4.340 -0.001 0.000 0.257 37 Q C -1.445 174.546 176.000 -0.014 0.000 0.941 37 Q CA -0.302 55.477 55.803 -0.039 0.000 0.931 37 Q CB 1.294 30.006 28.738 -0.044 0.000 1.215 37 Q HN 0.436 nan 8.270 nan 0.000 0.437 38 L N 3.314 124.547 121.223 0.016 0.000 2.292 38 L HA 0.589 4.928 4.340 -0.001 0.000 0.284 38 L C -0.326 176.605 176.870 0.103 0.000 1.065 38 L CA 0.293 55.168 54.840 0.059 0.000 0.806 38 L CB 1.531 43.625 42.059 0.059 0.000 1.175 38 L HN 0.850 nan 8.230 nan 0.000 0.431 39 S N 2.002 117.804 115.700 0.169 0.000 2.595 39 S HA 0.936 5.406 4.470 -0.001 0.000 0.281 39 S C -0.825 173.901 174.600 0.210 0.000 1.117 39 S CA -0.740 57.569 58.200 0.182 0.000 0.873 39 S CB 1.952 65.268 63.200 0.193 0.000 1.108 39 S HN 0.722 nan 8.310 nan 0.000 0.477 40 A N 1.167 124.084 122.820 0.161 0.000 2.273 40 A HA 0.620 4.939 4.320 -0.001 0.000 0.315 40 A C 0.650 178.304 177.584 0.117 0.000 1.256 40 A CA -0.629 51.478 52.037 0.115 0.000 0.851 40 A CB 0.664 19.716 19.000 0.086 0.000 1.172 40 A HN 1.034 nan 8.150 nan 0.000 0.508 41 E N 2.400 122.647 120.200 0.079 0.000 1.998 41 E HA -0.017 4.333 4.350 -0.001 0.000 0.195 41 E C 0.683 177.310 176.600 0.044 0.000 0.994 41 E CA 1.642 58.086 56.400 0.074 0.000 0.835 41 E CB 0.094 29.802 29.700 0.013 0.000 0.786 41 E HN 0.656 nan 8.360 nan 0.000 0.467 42 S N -1.113 114.596 115.700 0.015 0.000 2.767 42 S HA 0.199 4.668 4.470 -0.001 0.000 0.300 42 S C 1.371 175.984 174.600 0.022 0.000 1.123 42 S CA -0.438 57.772 58.200 0.017 0.000 0.992 42 S CB 1.602 64.805 63.200 0.004 0.000 1.138 42 S HN 0.197 nan 8.310 nan 0.000 0.550 43 V N 1.385 121.312 119.914 0.023 0.000 2.227 43 V HA -0.219 3.900 4.120 -0.001 0.000 0.249 43 V C 2.166 178.279 176.094 0.032 0.000 1.046 43 V CA 2.349 64.666 62.300 0.028 0.000 1.015 43 V CB -1.476 30.362 31.823 0.024 0.000 0.648 43 V HN 1.039 nan 8.190 nan 0.000 0.460 44 G N 0.407 109.222 108.800 0.025 0.000 3.210 44 G HA2 0.151 4.111 3.960 -0.001 0.000 0.220 44 G HA3 0.151 4.111 3.960 -0.001 0.000 0.220 44 G C 0.252 175.172 174.900 0.034 0.000 1.200 44 G CA -0.094 45.024 45.100 0.030 0.000 0.834 44 G HN 0.645 nan 8.290 nan 0.000 0.524 45 E N 0.133 120.346 120.200 0.022 0.000 2.191 45 E HA 0.448 4.797 4.350 -0.001 0.000 0.263 45 E C -0.715 175.877 176.600 -0.013 0.000 0.881 45 E CA -0.770 55.626 56.400 -0.007 0.000 0.757 45 E CB 2.670 32.331 29.700 -0.065 0.000 1.147 45 E HN 0.098 nan 8.360 nan 0.000 0.414 46 V N 0.110 120.035 119.914 0.018 0.000 2.914 46 V HA 0.544 4.664 4.120 -0.001 0.000 0.314 46 V C -1.162 174.890 176.094 -0.070 0.000 1.084 46 V CA -0.915 61.407 62.300 0.036 0.000 0.963 46 V CB 1.017 32.945 31.823 0.175 0.000 1.025 46 V HN 0.498 nan 8.190 nan 0.000 0.432 47 Y N 2.441 122.855 120.300 0.190 0.000 2.308 47 Y HA 0.708 5.258 4.550 -0.000 0.000 0.329 47 Y C 0.287 176.283 175.900 0.160 0.000 1.111 47 Y CA -0.800 57.446 58.100 0.243 0.000 1.179 47 Y CB 1.535 40.180 38.460 0.308 0.000 1.201 47 Y HN 0.549 nan 8.280 nan 0.000 0.483 48 I N 3.929 124.671 120.570 0.287 0.000 2.354 48 I HA 0.313 4.482 4.170 -0.001 0.000 0.286 48 I C -0.523 175.554 176.117 -0.066 0.000 1.007 48 I CA -0.673 60.636 61.300 0.015 0.000 1.167 48 I CB 1.198 39.077 38.000 -0.202 0.000 1.320 48 I HN 0.425 nan 8.210 nan 0.000 0.458 49 K N 4.860 125.152 120.400 -0.180 0.000 2.323 49 K HA 0.403 4.723 4.320 -0.001 0.000 0.259 49 K C -0.236 176.217 176.600 -0.245 0.000 0.947 49 K CA -0.433 55.613 56.287 -0.402 0.000 0.819 49 K CB 1.648 33.796 32.500 -0.587 0.000 1.109 49 K HN 0.540 nan 8.250 nan 0.000 0.429 50 S N 2.201 117.773 115.700 -0.213 0.000 2.533 50 S HA -0.022 4.447 4.470 -0.001 0.000 0.282 50 S C 1.218 175.750 174.600 -0.114 0.000 1.304 50 S CA 0.193 58.324 58.200 -0.116 0.000 1.063 50 S CB 0.683 63.850 63.200 -0.055 0.000 0.881 50 S HN 0.777 nan 8.310 nan 0.000 0.493 51 T N 1.672 116.179 114.554 -0.080 0.000 3.051 51 T HA 0.117 4.467 4.350 -0.001 0.000 0.255 51 T C 1.356 176.027 174.700 -0.049 0.000 1.085 51 T CA 0.656 62.714 62.100 -0.071 0.000 1.109 51 T CB -0.195 68.634 68.868 -0.064 0.000 0.921 51 T HN 0.621 nan 8.240 nan 0.000 0.488 52 E N 1.906 122.085 120.200 -0.035 0.000 2.158 52 E HA -0.038 4.311 4.350 -0.001 0.000 0.191 52 E C 2.068 178.683 176.600 0.025 0.000 0.982 52 E CA 1.660 58.047 56.400 -0.022 0.000 0.823 52 E CB -0.176 29.484 29.700 -0.067 0.000 0.766 52 E HN 0.760 nan 8.360 nan 0.000 0.468 53 T N -5.037 109.539 114.554 0.038 0.000 2.975 53 T HA 0.331 4.680 4.350 -0.001 0.000 0.257 53 T C 1.535 176.237 174.700 0.003 0.000 1.003 53 T CA 0.352 62.474 62.100 0.038 0.000 0.932 53 T CB 0.571 69.476 68.868 0.061 0.000 1.087 53 T HN 0.239 nan 8.240 nan 0.000 0.512 54 G N 1.661 110.437 108.800 -0.040 0.000 2.189 54 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.267 54 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.267 54 G C -0.100 174.742 174.900 -0.097 0.000 0.975 54 G CA 0.339 45.397 45.100 -0.071 0.000 0.644 54 G HN 0.701 nan 8.290 nan 0.000 0.537 55 Q N -0.752 119.002 119.800 -0.076 0.000 2.340 55 Q HA 0.547 4.886 4.340 -0.001 0.000 0.249 55 Q C -0.531 175.376 176.000 -0.155 0.000 0.957 55 Q CA -0.334 55.461 55.803 -0.012 0.000 0.882 55 Q CB 0.715 29.466 28.738 0.022 0.000 1.235 55 Q HN 0.402 nan 8.270 nan 0.000 0.439 56 Y N 0.952 121.250 120.300 -0.002 0.000 2.320 56 Y HA 0.214 4.763 4.550 -0.001 0.000 0.334 56 Y C -0.035 175.856 175.900 -0.016 0.000 1.055 56 Y CA -0.878 57.233 58.100 0.018 0.000 1.143 56 Y CB 0.756 39.242 38.460 0.044 0.000 1.193 56 Y HN 0.511 nan 8.280 nan 0.000 0.477 57 L N 3.621 124.898 121.223 0.091 0.000 2.540 57 L HA 0.401 4.740 4.340 -0.001 0.000 0.276 57 L C -0.086 176.891 176.870 0.177 0.000 1.212 57 L CA 0.518 55.383 54.840 0.042 0.000 0.893 57 L CB -0.449 41.560 42.059 -0.082 0.000 1.138 57 L HN 0.743 nan 8.230 nan 0.000 0.491 58 A N 6.307 129.061 122.820 -0.110 0.000 2.527 58 A HA 0.785 5.104 4.320 -0.001 0.000 0.293 58 A C -1.087 176.427 177.584 -0.117 0.000 1.117 58 A CA -0.734 51.171 52.037 -0.220 0.000 0.723 58 A CB 1.465 20.012 19.000 -0.755 0.000 1.313 58 A HN 0.745 nan 8.150 nan 0.000 0.411 59 M N 2.050 121.721 119.600 0.119 0.000 2.259 59 M HA 0.423 4.902 4.480 -0.001 0.000 0.304 59 M C -1.257 175.316 176.300 0.455 0.000 1.019 59 M CA -0.607 54.880 55.300 0.312 0.000 0.922 59 M CB 1.447 34.275 32.600 0.381 0.000 1.600 59 M HN 0.961 nan 8.290 nan 0.000 0.433 60 D N 2.138 122.812 120.400 0.457 0.000 2.451 60 D HA 0.205 4.844 4.640 -0.001 0.000 0.259 60 D C 0.910 177.339 176.300 0.215 0.000 1.201 60 D CA -0.056 54.143 54.000 0.332 0.000 1.028 60 D CB 0.589 41.453 40.800 0.106 0.000 1.095 60 D HN 0.689 nan 8.370 nan 0.000 0.539 61 T N -3.593 111.076 114.554 0.192 0.000 3.072 61 T HA -0.062 4.287 4.350 -0.001 0.000 0.266 61 T C 0.640 175.415 174.700 0.126 0.000 1.127 61 T CA 0.631 62.846 62.100 0.192 0.000 1.107 61 T CB -0.232 68.769 68.868 0.221 0.000 0.910 61 T HN 0.345 nan 8.240 nan 0.000 0.513 62 D N 0.928 121.333 120.400 0.009 0.000 2.360 62 D HA 0.243 4.882 4.640 -0.001 0.000 0.210 62 D C 1.604 177.627 176.300 -0.462 0.000 1.047 62 D CA 0.839 54.779 54.000 -0.100 0.000 0.854 62 D CB 0.435 41.191 40.800 -0.073 0.000 0.936 62 D HN 0.637 nan 8.370 nan 0.000 0.514 63 G N 1.026 109.508 108.800 -0.529 0.000 2.175 63 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.182 63 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.182 63 G C 0.049 174.740 174.900 -0.349 0.000 1.003 63 G CA -0.416 44.154 45.100 -0.883 0.000 0.666 63 G HN 0.275 nan 8.290 nan 0.000 0.506 64 L N 1.236 122.378 121.223 -0.135 0.000 2.334 64 L HA 0.683 5.022 4.340 -0.001 0.000 0.277 64 L C 0.665 177.619 176.870 0.140 0.000 1.075 64 L CA -0.948 53.883 54.840 -0.014 0.000 0.804 64 L CB 1.100 43.159 42.059 0.000 0.000 1.174 64 L HN 0.105 nan 8.230 nan 0.000 0.438 65 L N 4.762 126.054 121.223 0.116 0.000 2.326 65 L HA 0.376 4.716 4.340 -0.001 0.000 0.278 65 L C -0.926 176.063 176.870 0.199 0.000 1.092 65 L CA -0.386 54.535 54.840 0.134 0.000 0.810 65 L CB 0.746 42.836 42.059 0.051 0.000 1.153 65 L HN 0.536 nan 8.230 nan 0.000 0.439 66 Y N 0.633 120.975 120.300 0.070 0.000 2.597 66 Y HA 0.742 5.291 4.550 -0.001 0.000 0.340 66 Y C -0.115 175.830 175.900 0.074 0.000 1.097 66 Y CA -1.359 56.773 58.100 0.054 0.000 1.037 66 Y CB 1.299 39.788 38.460 0.048 0.000 1.305 66 Y HN 0.473 nan 8.280 nan 0.000 0.463 67 G N 1.336 110.182 108.800 0.078 0.000 2.333 67 G HA2 0.405 4.364 3.960 -0.001 0.000 0.290 67 G HA3 0.405 4.364 3.960 -0.001 0.000 0.290 67 G C -0.887 174.107 174.900 0.157 0.000 1.150 67 G CA -0.502 44.614 45.100 0.027 0.000 0.895 67 G HN 0.695 nan 8.290 nan 0.000 0.444 68 S N 1.656 117.404 115.700 0.081 0.000 2.525 68 S HA 0.187 4.656 4.470 -0.001 0.000 0.278 68 S C 1.193 175.919 174.600 0.211 0.000 1.234 68 S CA -0.550 57.789 58.200 0.231 0.000 1.058 68 S CB 1.437 64.740 63.200 0.172 0.000 0.983 68 S HN 0.644 nan 8.310 nan 0.000 0.495 69 Q N 1.607 121.515 119.800 0.180 0.000 2.378 69 Q HA 0.075 4.415 4.340 -0.001 0.000 0.205 69 Q C 0.418 176.511 176.000 0.155 0.000 0.954 69 Q CA 0.704 56.595 55.803 0.147 0.000 0.901 69 Q CB 0.302 29.100 28.738 0.100 0.000 0.981 69 Q HN 0.861 nan 8.270 nan 0.000 0.483 70 T N -2.094 112.525 114.554 0.108 0.000 2.903 70 T HA 0.478 4.827 4.350 -0.001 0.000 0.299 70 T C -2.895 171.681 174.700 -0.208 0.000 1.093 70 T CA -2.296 59.796 62.100 -0.014 0.000 1.002 70 T CB 2.227 71.078 68.868 -0.029 0.000 1.127 70 T HN -0.232 nan 8.240 nan 0.000 0.488 71 P HA 0.278 nan 4.420 nan 0.000 0.271 71 P C -0.849 176.292 177.300 -0.264 0.000 1.218 71 P CA -0.143 62.521 63.100 -0.725 0.000 0.780 71 P CB 0.535 31.578 31.700 -1.095 0.000 0.901 72 N N -0.329 118.312 118.700 -0.097 0.000 3.261 72 N HA 0.002 4.741 4.740 -0.001 0.000 0.248 72 N C 0.563 176.093 175.510 0.034 0.000 1.498 72 N CA -0.743 52.298 53.050 -0.014 0.000 0.884 72 N CB 0.687 39.176 38.487 0.003 0.000 1.428 72 N HN 0.380 nan 8.380 nan 0.000 0.517 73 E N -0.109 120.094 120.200 0.004 0.000 2.396 73 E HA -0.181 4.168 4.350 -0.001 0.000 0.200 73 E C 0.399 176.946 176.600 -0.089 0.000 1.023 73 E CA 1.409 57.784 56.400 -0.041 0.000 0.857 73 E CB -0.186 29.480 29.700 -0.056 0.000 0.775 73 E HN 0.603 nan 8.360 nan 0.000 0.525 74 E N -0.550 119.628 120.200 -0.036 0.000 2.479 74 E HA 0.048 4.397 4.350 -0.001 0.000 0.193 74 E C 1.039 177.533 176.600 -0.176 0.000 1.049 74 E CA 0.115 56.484 56.400 -0.051 0.000 0.870 74 E CB 0.383 30.172 29.700 0.148 0.000 0.944 74 E HN 0.354 nan 8.360 nan 0.000 0.492 75 C N 0.719 119.952 119.300 -0.111 0.000 2.799 75 C HA 0.220 4.679 4.460 -0.001 0.000 0.267 75 C C 0.583 175.478 174.990 -0.159 0.000 1.257 75 C CA -0.611 58.407 59.018 -0.001 0.000 1.702 75 C CB -0.660 27.238 27.740 0.263 0.000 1.934 75 C HN 0.232 nan 8.230 nan 0.000 0.594 76 L N 1.387 122.354 121.223 -0.427 0.000 2.290 76 L HA 0.506 4.846 4.340 -0.001 0.000 0.284 76 L C -0.673 175.828 176.870 -0.617 0.000 1.078 76 L CA 0.199 54.731 54.840 -0.514 0.000 0.815 76 L CB -0.089 41.715 42.059 -0.424 0.000 1.162 76 L HN 0.122 nan 8.230 nan 0.000 0.435 77 F N 3.930 123.822 119.950 -0.095 0.000 2.563 77 F HA 0.498 5.024 4.527 -0.001 0.000 0.316 77 F C -0.363 175.449 175.800 0.019 0.000 1.076 77 F CA -0.884 57.123 58.000 0.013 0.000 0.921 77 F CB 1.411 40.486 39.000 0.124 0.000 1.209 77 F HN 0.091 nan 8.300 nan 0.000 0.462 78 L N 2.197 123.536 121.223 0.192 0.000 2.315 78 L HA 0.323 4.662 4.340 -0.001 0.000 0.283 78 L C 0.051 176.978 176.870 0.096 0.000 1.089 78 L CA -0.233 54.668 54.840 0.102 0.000 0.833 78 L CB 0.728 42.815 42.059 0.046 0.000 1.170 78 L HN 0.665 nan 8.230 nan 0.000 0.442 79 E N 5.156 125.385 120.200 0.048 0.000 2.174 79 E HA 0.337 4.686 4.350 -0.001 0.000 0.282 79 E C -0.930 175.602 176.600 -0.114 0.000 0.992 79 E CA -0.826 55.482 56.400 -0.155 0.000 0.803 79 E CB 0.880 30.581 29.700 0.003 0.000 1.090 79 E HN 0.414 nan 8.360 nan 0.000 0.396 80 R N 4.527 124.925 120.500 -0.169 0.000 2.502 80 R HA 0.312 4.652 4.340 -0.001 0.000 0.300 80 R C -0.626 175.664 176.300 -0.016 0.000 0.984 80 R CA -0.839 55.248 56.100 -0.022 0.000 0.882 80 R CB 1.342 31.697 30.300 0.092 0.000 1.180 80 R HN 0.718 nan 8.270 nan 0.000 0.444 81 L N 3.456 124.686 121.223 0.012 0.000 2.410 81 L HA 0.116 4.455 4.340 -0.001 0.000 0.273 81 L C 0.254 177.138 176.870 0.023 0.000 1.144 81 L CA 0.321 55.177 54.840 0.026 0.000 0.863 81 L CB 0.588 42.667 42.059 0.033 0.000 1.140 81 L HN 0.388 nan 8.230 nan 0.000 0.463 82 E N 2.765 122.982 120.200 0.029 0.000 2.239 82 E HA 0.041 4.391 4.350 -0.001 0.000 0.261 82 E C 0.449 176.996 176.600 -0.089 0.000 1.016 82 E CA -0.470 55.935 56.400 0.008 0.000 0.882 82 E CB 1.155 30.891 29.700 0.060 0.000 1.190 82 E HN 0.519 nan 8.360 nan 0.000 0.415 83 E N 1.163 121.314 120.200 -0.081 0.000 2.233 83 E HA -0.277 4.072 4.350 -0.001 0.000 0.210 83 E C 0.925 177.426 176.600 -0.165 0.000 1.046 83 E CA 1.859 58.191 56.400 -0.112 0.000 0.844 83 E CB -0.013 29.649 29.700 -0.064 0.000 0.741 83 E HN 0.460 nan 8.360 nan 0.000 0.465 84 N N -2.039 116.604 118.700 -0.095 0.000 2.187 84 N HA -0.007 4.733 4.740 -0.001 0.000 0.212 84 N C -0.506 175.129 175.510 0.208 0.000 1.152 84 N CA 0.489 53.556 53.050 0.028 0.000 0.872 84 N CB 0.276 38.783 38.487 0.034 0.000 1.025 84 N HN 0.270 nan 8.380 nan 0.000 0.514 85 H N -2.344 116.839 119.070 0.188 0.000 3.636 85 H HA -0.188 4.367 4.556 -0.001 0.000 0.179 85 H C -0.579 174.859 175.328 0.184 0.000 0.968 85 H CA 0.646 56.793 56.048 0.164 0.000 1.220 85 H CB -1.782 28.044 29.762 0.108 0.000 1.023 85 H HN 0.331 nan 8.280 nan 0.000 0.366 86 Y N 2.174 122.548 120.300 0.123 0.000 2.480 86 Y HA 0.120 4.669 4.550 -0.001 0.000 0.338 86 Y C 1.423 177.380 175.900 0.094 0.000 1.220 86 Y CA 0.045 58.218 58.100 0.122 0.000 1.430 86 Y CB 0.496 39.002 38.460 0.078 0.000 1.311 86 Y HN 0.093 nan 8.280 nan 0.000 0.575 87 N N 0.691 119.532 118.700 0.236 0.000 2.456 87 N HA 0.244 4.983 4.740 -0.001 0.000 0.296 87 N C -0.528 175.039 175.510 0.095 0.000 1.102 87 N CA -0.520 52.566 53.050 0.060 0.000 0.924 87 N CB 1.565 39.954 38.487 -0.164 0.000 1.186 87 N HN 0.594 nan 8.380 nan 0.000 0.492 88 T N -1.404 113.140 114.554 -0.018 0.000 2.934 88 T HA 0.558 4.908 4.350 -0.001 0.000 0.283 88 T C -0.763 173.786 174.700 -0.252 0.000 1.005 88 T CA -0.399 61.745 62.100 0.074 0.000 1.041 88 T CB 0.498 69.494 68.868 0.213 0.000 1.042 88 T HN 0.315 nan 8.240 nan 0.000 0.505 89 Y N 0.881 121.332 120.300 0.252 0.000 2.332 89 Y HA 0.536 5.086 4.550 0.000 0.000 0.326 89 Y C -0.117 175.911 175.900 0.212 0.000 0.978 89 Y CA -1.077 57.097 58.100 0.123 0.000 1.205 89 Y CB 1.333 39.674 38.460 -0.198 0.000 1.131 89 Y HN 0.685 nan 8.280 nan 0.000 0.462 90 I N 2.535 123.268 120.570 0.272 0.000 2.392 90 I HA 0.296 4.466 4.170 -0.001 0.000 0.295 90 I C 0.274 176.578 176.117 0.312 0.000 0.985 90 I CA -0.482 60.876 61.300 0.096 0.000 1.221 90 I CB 1.145 38.985 38.000 -0.267 0.000 1.366 90 I HN 0.590 nan 8.210 nan 0.000 0.467 91 S N 6.567 122.458 115.700 0.318 0.000 2.575 91 S HA -0.051 4.418 4.470 -0.001 0.000 0.295 91 S C 1.127 175.668 174.600 -0.097 0.000 1.267 91 S CA 0.221 58.440 58.200 0.032 0.000 1.074 91 S CB 0.497 63.824 63.200 0.211 0.000 0.829 91 S HN 0.827 nan 8.310 nan 0.000 0.497 92 K N 4.390 124.655 120.400 -0.226 0.000 2.076 92 K HA -0.032 4.287 4.320 -0.001 0.000 0.204 92 K C 2.089 178.550 176.600 -0.232 0.000 1.051 92 K CA 0.996 57.169 56.287 -0.190 0.000 0.949 92 K CB -0.251 32.135 32.500 -0.191 0.000 0.726 92 K HN 0.708 nan 8.250 nan 0.000 0.443 93 K N -0.080 120.130 120.400 -0.317 0.000 2.074 93 K HA -0.163 4.157 4.320 -0.001 0.000 0.209 93 K C 0.918 177.180 176.600 -0.564 0.000 1.048 93 K CA 1.398 57.417 56.287 -0.447 0.000 0.926 93 K CB -0.025 32.129 32.500 -0.578 0.000 0.713 93 K HN 0.347 nan 8.250 nan 0.000 0.444 94 H N -1.001 117.968 119.070 -0.168 0.000 2.524 94 H HA 0.212 4.768 4.556 -0.001 0.000 0.299 94 H C 1.073 176.187 175.328 -0.356 0.000 1.074 94 H CA 0.384 56.236 56.048 -0.327 0.000 1.115 94 H CB 0.631 30.208 29.762 -0.308 0.000 1.522 94 H HN 0.257 nan 8.280 nan 0.000 0.543 95 A N 1.387 124.086 122.820 -0.202 0.000 2.019 95 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 95 A C 2.293 179.774 177.584 -0.172 0.000 1.164 95 A CA 1.371 53.304 52.037 -0.172 0.000 0.644 95 A CB 0.022 18.944 19.000 -0.131 0.000 0.805 95 A HN 0.405 nan 8.150 nan 0.000 0.449 96 E N 0.684 120.776 120.200 -0.181 0.000 2.285 96 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 96 E C 1.260 177.754 176.600 -0.177 0.000 0.997 96 E CA 1.226 57.540 56.400 -0.144 0.000 0.845 96 E CB -0.329 29.295 29.700 -0.127 0.000 0.782 96 E HN 0.610 nan 8.360 nan 0.000 0.491 97 K N 0.574 120.778 120.400 -0.326 0.000 2.426 97 K HA 0.102 4.422 4.320 -0.001 0.000 0.193 97 K C 0.030 176.476 176.600 -0.257 0.000 1.028 97 K CA 0.023 56.047 56.287 -0.439 0.000 1.047 97 K CB -0.056 31.777 32.500 -1.112 0.000 0.821 97 K HN 0.102 nan 8.250 nan 0.000 0.513 98 N N 0.813 119.386 118.700 -0.213 0.000 2.696 98 N HA -0.160 4.579 4.740 -0.001 0.000 0.256 98 N C -1.582 173.900 175.510 -0.047 0.000 1.031 98 N CA 0.239 53.163 53.050 -0.211 0.000 0.730 98 N CB -0.331 38.184 38.487 0.048 0.000 0.894 98 N HN 0.190 nan 8.380 nan 0.000 0.544 99 W N 1.630 122.793 121.300 -0.228 0.000 2.308 99 W HA 0.417 5.077 4.660 -0.001 0.000 0.311 99 W C 0.123 176.570 176.519 -0.120 0.000 1.088 99 W CA -0.387 56.925 57.345 -0.056 0.000 1.309 99 W CB -0.251 29.227 29.460 0.030 0.000 1.229 99 W HN 0.031 nan 8.180 nan 0.000 0.427 100 F N 1.412 121.516 119.950 0.255 0.000 2.403 100 F HA 0.440 4.966 4.527 -0.001 0.000 0.326 100 F C 0.620 176.526 175.800 0.177 0.000 1.081 100 F CA -1.285 56.824 58.000 0.182 0.000 1.041 100 F CB 0.373 39.417 39.000 0.072 0.000 1.234 100 F HN -0.261 nan 8.300 nan 0.000 0.503 101 V N 1.551 121.662 119.914 0.328 0.000 2.572 101 V HA 0.543 4.662 4.120 -0.001 0.000 0.291 101 V C 0.451 176.751 176.094 0.343 0.000 1.039 101 V CA 0.033 62.425 62.300 0.154 0.000 1.055 101 V CB 0.312 32.015 31.823 -0.201 0.000 0.969 101 V HN 0.910 nan 8.190 nan 0.000 0.482 102 G N 4.338 113.304 108.800 0.277 0.000 2.759 102 G HA2 0.633 4.592 3.960 -0.001 0.000 0.297 102 G HA3 0.633 4.592 3.960 -0.001 0.000 0.297 102 G C -1.632 173.365 174.900 0.160 0.000 1.434 102 G CA -0.765 44.492 45.100 0.262 0.000 0.980 102 G HN 0.578 nan 8.290 nan 0.000 0.531 103 L N 1.594 122.863 121.223 0.076 0.000 2.322 103 L HA 0.464 4.804 4.340 -0.001 0.000 0.281 103 L C 0.489 177.299 176.870 -0.099 0.000 1.014 103 L CA -0.971 53.856 54.840 -0.021 0.000 0.815 103 L CB 2.081 44.123 42.059 -0.028 0.000 1.247 103 L HN 0.433 nan 8.230 nan 0.000 0.421 104 K N 1.675 122.015 120.400 -0.101 0.000 2.234 104 K HA 0.072 4.391 4.320 -0.001 0.000 0.251 104 K C 0.741 177.285 176.600 -0.093 0.000 1.011 104 K CA -0.194 56.034 56.287 -0.098 0.000 0.889 104 K CB 0.695 33.145 32.500 -0.084 0.000 1.011 104 K HN 0.422 nan 8.250 nan 0.000 0.505 105 K N 1.080 121.446 120.400 -0.057 0.000 2.360 105 K HA -0.131 4.188 4.320 -0.001 0.000 0.201 105 K C 1.006 177.645 176.600 0.064 0.000 1.046 105 K CA 1.287 57.571 56.287 -0.005 0.000 0.945 105 K CB -0.087 32.401 32.500 -0.020 0.000 0.750 105 K HN 0.517 nan 8.250 nan 0.000 0.464 106 N N -0.960 117.739 118.700 -0.001 0.000 2.230 106 N HA 0.033 4.773 4.740 -0.001 0.000 0.202 106 N C 0.889 176.304 175.510 -0.159 0.000 1.119 106 N CA 0.732 53.789 53.050 0.013 0.000 0.851 106 N CB 0.834 39.317 38.487 -0.007 0.000 0.990 106 N HN 0.152 nan 8.380 nan 0.000 0.497 107 G N -0.733 107.798 108.800 -0.449 0.000 2.217 107 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.246 107 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.246 107 G C 0.034 174.714 174.900 -0.366 0.000 0.990 107 G CA 0.303 44.874 45.100 -0.881 0.000 0.627 107 G HN 0.454 nan 8.290 nan 0.000 0.522 108 S N 0.497 116.077 115.700 -0.200 0.000 2.584 108 S HA 0.457 4.926 4.470 -0.001 0.000 0.270 108 S C 1.228 175.772 174.600 -0.093 0.000 1.346 108 S CA 0.031 58.162 58.200 -0.114 0.000 1.018 108 S CB 0.921 64.075 63.200 -0.076 0.000 0.899 108 S HN 1.456 nan 8.310 nan 0.000 0.542 109 C N 1.564 120.830 119.300 -0.056 0.000 2.520 109 C HA 0.589 5.048 4.460 -0.001 0.000 0.376 109 C C 0.167 175.138 174.990 -0.032 0.000 1.268 109 C CA -1.199 57.801 59.018 -0.029 0.000 2.414 109 C CB -0.518 27.216 27.740 -0.009 0.000 2.521 109 C HN 0.753 nan 8.230 nan 0.000 0.618 110 K N 1.098 121.488 120.400 -0.018 0.000 2.118 110 K HA 0.371 4.690 4.320 -0.001 0.000 0.264 110 K C 0.108 176.672 176.600 -0.059 0.000 1.000 110 K CA -0.232 56.032 56.287 -0.039 0.000 0.929 110 K CB 0.767 33.248 32.500 -0.032 0.000 1.021 110 K HN 0.676 nan 8.250 nan 0.000 0.463 111 R N 0.583 121.020 120.500 -0.105 0.000 2.491 111 R HA 0.010 4.349 4.340 -0.001 0.000 0.283 111 R C 1.481 177.624 176.300 -0.262 0.000 1.072 111 R CA 0.008 55.989 56.100 -0.198 0.000 1.048 111 R CB 0.514 30.683 30.300 -0.219 0.000 0.983 111 R HN 0.934 nan 8.270 nan 0.000 0.450 112 G N 4.172 112.703 108.800 -0.447 0.000 2.556 112 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.220 112 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.220 112 G C -0.991 173.564 174.900 -0.576 0.000 1.156 112 G CA 0.655 45.394 45.100 -0.601 0.000 0.766 112 G HN 0.500 nan 8.290 nan 0.000 0.583 113 P HA 0.079 nan 4.420 nan 0.000 0.242 113 P C 1.480 178.789 177.300 0.016 0.000 1.197 113 P CA 0.524 63.571 63.100 -0.088 0.000 0.765 113 P CB 0.284 31.949 31.700 -0.059 0.000 0.936 114 R N -0.881 119.584 120.500 -0.058 0.000 2.362 114 R HA 0.152 4.492 4.340 -0.001 0.000 0.227 114 R C 0.774 177.069 176.300 -0.009 0.000 0.905 114 R CA 0.448 56.539 56.100 -0.015 0.000 1.067 114 R CB -0.130 30.138 30.300 -0.053 0.000 1.078 114 R HN 0.267 nan 8.270 nan 0.000 0.516 115 T N -0.320 114.262 114.554 0.046 0.000 2.928 115 T HA 0.386 4.735 4.350 -0.001 0.000 0.284 115 T C -0.044 174.770 174.700 0.189 0.000 1.008 115 T CA -0.573 61.560 62.100 0.056 0.000 1.057 115 T CB 1.614 70.590 68.868 0.179 0.000 1.018 115 T HN 0.388 nan 8.240 nan 0.000 0.493 116 H N -0.346 118.742 119.070 0.030 0.000 3.064 116 H HA 0.277 4.833 4.556 -0.001 0.000 0.352 116 H C -1.540 173.646 175.328 -0.237 0.000 1.260 116 H CA -1.153 54.924 56.048 0.048 0.000 1.160 116 H CB 0.546 30.377 29.762 0.116 0.000 1.879 116 H HN 0.632 nan 8.280 nan 0.000 0.544 117 Y N 0.645 120.983 120.300 0.063 0.000 2.811 117 Y HA 0.140 4.691 4.550 0.001 0.000 0.334 117 Y C 1.735 177.676 175.900 0.068 0.000 1.247 117 Y CA 2.437 60.481 58.100 -0.093 0.000 1.526 117 Y CB 0.528 39.032 38.460 0.074 0.000 1.284 117 Y HN 1.075 nan 8.280 nan 0.000 0.586 118 G N 2.046 110.942 108.800 0.158 0.000 2.175 118 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.244 118 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.244 118 G C -0.111 174.795 174.900 0.010 0.000 0.982 118 G CA -0.262 44.899 45.100 0.100 0.000 0.641 118 G HN 0.566 nan 8.290 nan 0.000 0.527 119 Q N -0.241 119.490 119.800 -0.115 0.000 2.235 119 Q HA 0.538 4.878 4.340 -0.001 0.000 0.250 119 Q C 1.185 177.066 176.000 -0.198 0.000 0.909 119 Q CA -0.374 55.304 55.803 -0.208 0.000 0.910 119 Q CB 1.442 29.961 28.738 -0.365 0.000 1.223 119 Q HN 0.249 nan 8.270 nan 0.000 0.432 120 K N 1.459 121.749 120.400 -0.184 0.000 2.209 120 K HA -0.165 4.155 4.320 -0.001 0.000 0.204 120 K C 1.707 178.152 176.600 -0.258 0.000 1.048 120 K CA 1.181 57.339 56.287 -0.214 0.000 0.940 120 K CB -0.035 32.349 32.500 -0.193 0.000 0.729 120 K HN 0.744 nan 8.250 nan 0.000 0.451 121 A N 1.274 123.954 122.820 -0.235 0.000 2.024 121 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 121 A C 1.907 179.345 177.584 -0.244 0.000 1.164 121 A CA 1.596 53.494 52.037 -0.231 0.000 0.643 121 A CB -0.725 18.174 19.000 -0.169 0.000 0.806 121 A HN 0.559 nan 8.150 nan 0.000 0.451 122 I N -3.711 116.732 120.570 -0.212 0.000 3.883 122 I HA 0.347 4.516 4.170 -0.001 0.000 0.326 122 I C -0.172 175.946 176.117 0.002 0.000 1.283 122 I CA -0.202 61.062 61.300 -0.059 0.000 1.161 122 I CB 0.062 37.921 38.000 -0.236 0.000 1.012 122 I HN -0.027 nan 8.210 nan 0.000 0.421 123 L N 2.149 123.245 121.223 -0.212 0.000 2.264 123 L HA 0.453 4.792 4.340 -0.001 0.000 0.289 123 L C -1.205 175.634 176.870 -0.052 0.000 1.044 123 L CA -0.273 54.552 54.840 -0.025 0.000 0.807 123 L CB 0.896 42.877 42.059 -0.130 0.000 1.192 123 L HN 0.037 nan 8.230 nan 0.000 0.425 124 F N 3.853 124.016 119.950 0.355 0.000 2.477 124 F HA 0.332 4.859 4.527 -0.001 0.000 0.335 124 F C -0.162 175.683 175.800 0.075 0.000 1.130 124 F CA -0.726 57.431 58.000 0.262 0.000 0.948 124 F CB 1.776 40.941 39.000 0.274 0.000 1.154 124 F HN 0.201 nan 8.300 nan 0.000 0.439 125 L N 7.491 128.663 121.223 -0.084 0.000 2.283 125 L HA 0.486 4.825 4.340 -0.001 0.000 0.287 125 L C -2.374 174.520 176.870 0.040 0.000 1.073 125 L CA -2.420 52.213 54.840 -0.346 0.000 0.822 125 L CB 0.113 41.763 42.059 -0.682 0.000 1.186 125 L HN 0.208 nan 8.230 nan 0.000 0.436 126 P HA 0.184 nan 4.420 nan 0.000 0.285 126 P C -1.143 176.200 177.300 0.071 0.000 1.259 126 P CA -0.450 62.719 63.100 0.116 0.000 0.794 126 P CB 1.287 33.070 31.700 0.138 0.000 0.940 127 L N 5.835 127.111 121.223 0.088 0.000 2.433 127 L HA 0.369 4.708 4.340 -0.001 0.000 0.256 127 L C -2.334 174.563 176.870 0.046 0.000 1.063 127 L CA -2.579 52.301 54.840 0.067 0.000 0.922 127 L CB 1.041 43.171 42.059 0.118 0.000 1.238 127 L HN 0.196 nan 8.230 nan 0.000 0.466 128 P HA -0.014 nan 4.420 nan 0.000 0.264 128 P C 0.396 177.698 177.300 0.003 0.000 1.229 128 P CA 0.034 63.144 63.100 0.017 0.000 0.780 128 P CB 0.779 32.489 31.700 0.016 0.000 0.808 129 V N 4.244 124.153 119.914 -0.007 0.000 2.717 129 V HA -0.142 3.977 4.120 -0.001 0.000 0.302 129 V C 1.119 177.200 176.094 -0.021 0.000 1.097 129 V CA 1.300 63.586 62.300 -0.023 0.000 1.262 129 V CB -0.736 31.066 31.823 -0.034 0.000 0.846 129 V HN 0.998 nan 8.190 nan 0.000 0.485 130 S N 0.000 115.685 115.700 -0.025 0.000 2.498 130 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 130 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 130 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517