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 1zdk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 0.000 177.628 177.584 0.074 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.032 19.000 0.054 0.000 0.831 2 S N -0.735 115.021 115.700 0.094 0.000 3.087 2 S HA 0.171 4.641 4.470 0.000 0.000 0.248 2 S C -0.639 174.050 174.600 0.149 0.000 0.514 2 S CA 0.402 58.680 58.200 0.129 0.000 0.611 2 S CB -0.785 62.496 63.200 0.134 0.000 0.778 2 S HN 2.035 nan 8.310 nan 0.000 0.673 3 N N 3.302 122.100 118.700 0.163 0.000 2.336 3 N HA 0.138 4.878 4.740 0.000 0.000 0.189 3 N C 0.146 175.848 175.510 0.320 0.000 1.113 3 N CA -0.092 53.066 53.050 0.179 0.000 0.858 3 N CB -0.083 38.478 38.487 0.122 0.000 0.970 3 N HN 0.417 nan 8.380 nan 0.000 0.471 4 F N 3.380 123.390 119.950 0.099 0.000 2.659 4 F HA 0.270 4.797 4.527 0.000 0.000 0.360 4 F C 0.347 176.215 175.800 0.113 0.000 1.218 4 F CA -1.034 56.997 58.000 0.051 0.000 1.317 4 F CB -1.313 37.601 39.000 -0.143 0.000 1.697 4 F HN 0.001 nan 8.300 nan 0.000 0.637 5 T N 0.209 115.058 114.554 0.491 0.000 2.905 5 T HA 0.539 4.889 4.350 0.000 0.000 0.283 5 T C -0.266 174.747 174.700 0.522 0.000 1.031 5 T CA -0.988 61.312 62.100 0.332 0.000 1.002 5 T CB 1.988 71.002 68.868 0.244 0.000 1.200 5 T HN 0.449 nan 8.240 nan 0.000 0.560 6 Q N 0.185 120.178 119.800 0.322 0.000 2.212 6 Q HA 0.681 5.021 4.340 0.000 0.000 0.238 6 Q C -1.057 175.131 176.000 0.314 0.000 0.955 6 Q CA -1.020 54.957 55.803 0.291 0.000 0.906 6 Q CB 0.936 29.733 28.738 0.098 0.000 1.215 6 Q HN 0.801 nan 8.270 nan 0.000 0.478 7 F N -2.264 117.704 119.950 0.030 0.000 2.713 7 F HA 0.510 5.037 4.527 0.000 0.000 0.311 7 F C -1.367 174.392 175.800 -0.069 0.000 1.141 7 F CA -1.546 56.432 58.000 -0.037 0.000 0.939 7 F CB 0.972 39.920 39.000 -0.085 0.000 1.325 7 F HN 0.432 nan 8.300 nan 0.000 0.453 8 V N 3.190 123.151 119.914 0.078 0.000 2.408 8 V HA 0.339 4.459 4.120 0.000 0.000 0.267 8 V C 0.249 176.354 176.094 0.020 0.000 1.047 8 V CA -0.173 62.100 62.300 -0.045 0.000 0.937 8 V CB 0.794 32.600 31.823 -0.029 0.000 0.999 8 V HN 1.068 nan 8.190 nan 0.000 0.472 9 L N 6.546 127.678 121.223 -0.151 0.000 2.068 9 L HA 0.289 4.629 4.340 0.000 0.000 0.204 9 L C 0.883 177.711 176.870 -0.070 0.000 1.076 9 L CA 1.785 56.583 54.840 -0.069 0.000 0.753 9 L CB 0.306 42.238 42.059 -0.211 0.000 0.910 9 L HN 0.592 nan 8.230 nan 0.000 0.439 10 V N 1.403 121.222 119.914 -0.158 0.000 2.334 10 V HA 0.263 4.383 4.120 0.000 0.000 0.281 10 V C -0.963 175.080 176.094 -0.085 0.000 1.016 10 V CA -0.848 61.386 62.300 -0.110 0.000 0.832 10 V CB 0.933 32.668 31.823 -0.147 0.000 0.999 10 V HN 0.201 nan 8.190 nan 0.000 0.439 11 D N 4.262 124.637 120.400 -0.043 0.000 2.411 11 D HA 0.131 4.771 4.640 0.000 0.000 0.225 11 D C 0.366 176.650 176.300 -0.028 0.000 1.156 11 D CA -0.107 53.873 54.000 -0.034 0.000 0.874 11 D CB 0.549 41.339 40.800 -0.017 0.000 1.034 11 D HN 0.365 nan 8.370 nan 0.000 0.502 12 N N 2.910 121.590 118.700 -0.034 0.000 2.575 12 N HA 0.236 4.976 4.740 0.000 0.000 0.275 12 N C 0.355 175.854 175.510 -0.019 0.000 1.202 12 N CA 0.074 53.110 53.050 -0.023 0.000 0.945 12 N CB 0.461 38.932 38.487 -0.026 0.000 1.247 12 N HN 0.668 nan 8.380 nan 0.000 0.510 13 G N 0.342 109.132 108.800 -0.017 0.000 2.354 13 G HA2 -0.193 3.767 3.960 0.000 0.000 0.278 13 G HA3 -0.193 3.767 3.960 0.000 0.000 0.278 13 G C 1.149 176.040 174.900 -0.014 0.000 0.953 13 G CA 0.616 45.708 45.100 -0.013 0.000 1.346 13 G HN 0.650 nan 8.290 nan 0.000 0.467 14 G N -0.181 108.609 108.800 -0.017 0.000 2.284 14 G HA2 -0.014 3.946 3.960 0.000 0.000 0.268 14 G HA3 -0.014 3.946 3.960 0.000 0.000 0.268 14 G C 0.756 175.644 174.900 -0.020 0.000 0.980 14 G CA 1.747 46.837 45.100 -0.017 0.000 0.631 14 G HN 2.679 nan 8.290 nan 0.000 0.548 15 T N -3.876 110.666 114.554 -0.020 0.000 3.078 15 T HA 0.668 5.018 4.350 0.000 0.000 0.328 15 T C 0.791 175.477 174.700 -0.023 0.000 0.987 15 T CA 0.657 62.745 62.100 -0.020 0.000 1.049 15 T CB 1.211 70.070 68.868 -0.015 0.000 1.011 15 T HN 2.057 nan 8.240 nan 0.000 0.463 16 G N 2.169 110.951 108.800 -0.031 0.000 2.138 16 G HA2 -0.150 3.810 3.960 0.000 0.000 0.193 16 G HA3 -0.150 3.810 3.960 0.000 0.000 0.193 16 G C -0.452 174.416 174.900 -0.054 0.000 0.998 16 G CA -0.612 44.468 45.100 -0.035 0.000 0.668 16 G HN 0.756 nan 8.290 nan 0.000 0.516 17 D N 0.109 120.472 120.400 -0.061 0.000 2.424 17 D HA 0.415 5.055 4.640 0.000 0.000 0.244 17 D C 0.578 176.800 176.300 -0.130 0.000 1.134 17 D CA 0.144 54.094 54.000 -0.084 0.000 0.881 17 D CB 1.727 42.488 40.800 -0.066 0.000 1.191 17 D HN 0.117 nan 8.370 nan 0.000 0.445 18 V N 2.708 122.501 119.914 -0.202 0.000 2.318 18 V HA 0.273 4.393 4.120 0.000 0.000 0.271 18 V C 0.642 176.556 176.094 -0.301 0.000 1.030 18 V CA -0.515 61.591 62.300 -0.323 0.000 0.844 18 V CB 0.908 32.355 31.823 -0.628 0.000 1.015 18 V HN 0.669 nan 8.190 nan 0.000 0.460 19 T N 3.177 117.589 114.554 -0.237 0.000 2.902 19 T HA 0.711 5.061 4.350 0.000 0.000 0.283 19 T C -0.735 173.802 174.700 -0.273 0.000 1.009 19 T CA -0.615 61.341 62.100 -0.241 0.000 1.051 19 T CB 1.838 70.618 68.868 -0.146 0.000 0.999 19 T HN 0.281 nan 8.240 nan 0.000 0.474 20 V N 2.548 122.223 119.914 -0.400 0.000 2.495 20 V HA 0.784 4.904 4.120 0.000 0.000 0.298 20 V C 0.114 176.103 176.094 -0.176 0.000 1.031 20 V CA -0.578 61.522 62.300 -0.333 0.000 0.871 20 V CB 1.279 32.772 31.823 -0.549 0.000 0.988 20 V HN 1.339 nan 8.190 nan 0.000 0.432 21 A N 7.301 130.131 122.820 0.016 0.000 2.356 21 A HA 0.943 5.263 4.320 0.000 0.000 0.323 21 A C -2.872 174.757 177.584 0.074 0.000 1.119 21 A CA -2.093 49.993 52.037 0.083 0.000 0.790 21 A CB 1.566 20.558 19.000 -0.013 0.000 1.273 21 A HN 0.635 nan 8.150 nan 0.000 0.452 22 P HA 0.051 nan 4.420 nan 0.000 0.264 22 P C 0.486 177.526 177.300 -0.433 0.000 1.193 22 P CA 0.703 63.384 63.100 -0.698 0.000 0.763 22 P CB 0.819 31.805 31.700 -1.190 0.000 0.810 23 S N 0.925 116.440 115.700 -0.307 0.000 2.728 23 S HA 0.265 4.735 4.470 0.000 0.000 0.257 23 S C 0.294 174.854 174.600 -0.066 0.000 1.060 23 S CA -0.191 57.925 58.200 -0.141 0.000 1.126 23 S CB -0.017 63.160 63.200 -0.038 0.000 1.099 23 S HN 0.437 nan 8.310 nan 0.000 0.617 24 N N -0.449 118.239 118.700 -0.018 0.000 3.049 24 N HA 0.354 5.094 4.740 0.000 0.000 0.244 24 N C -2.148 173.507 175.510 0.242 0.000 1.203 24 N CA -0.494 52.611 53.050 0.093 0.000 0.945 24 N CB 1.101 39.639 38.487 0.084 0.000 1.616 24 N HN 0.025 nan 8.380 nan 0.000 0.505 25 F N 1.120 121.123 119.950 0.089 0.000 2.837 25 F HA 0.547 5.074 4.527 0.000 0.000 0.328 25 F C -0.028 175.791 175.800 0.031 0.000 1.173 25 F CA -0.498 57.552 58.000 0.084 0.000 1.160 25 F CB -0.140 38.956 39.000 0.160 0.000 1.115 25 F HN 0.563 nan 8.300 nan 0.000 0.512 26 A N 1.224 124.172 122.820 0.214 0.000 2.488 26 A HA 0.346 4.666 4.320 0.000 0.000 0.249 26 A C 0.913 178.547 177.584 0.083 0.000 1.083 26 A CA 0.492 52.585 52.037 0.093 0.000 0.768 26 A CB -0.141 18.902 19.000 0.071 0.000 1.017 26 A HN 0.502 nan 8.150 nan 0.000 0.496 27 N N 0.909 119.618 118.700 0.015 0.000 2.829 27 N HA -0.199 4.541 4.740 0.000 0.000 0.250 27 N C 0.843 176.365 175.510 0.019 0.000 1.090 27 N CA 1.970 55.025 53.050 0.008 0.000 0.781 27 N CB -1.498 37.008 38.487 0.031 0.000 1.124 27 N HN 2.131 nan 8.380 nan 0.000 0.559 28 G N -1.455 107.335 108.800 -0.016 0.000 2.153 28 G HA2 -0.317 3.643 3.960 0.000 0.000 0.252 28 G HA3 -0.317 3.643 3.960 0.000 0.000 0.252 28 G C -0.047 175.024 174.900 0.285 0.000 0.994 28 G CA 0.485 45.611 45.100 0.043 0.000 0.698 28 G HN 0.521 nan 8.290 nan 0.000 0.521 29 V N 0.952 121.044 119.914 0.297 0.000 2.313 29 V HA 0.720 4.840 4.120 0.000 0.000 0.278 29 V C 0.782 176.967 176.094 0.152 0.000 1.017 29 V CA -0.512 61.910 62.300 0.204 0.000 0.823 29 V CB 1.185 33.092 31.823 0.140 0.000 1.010 29 V HN 1.024 nan 8.190 nan 0.000 0.443 30 A N 4.486 127.212 122.820 -0.157 0.000 2.454 30 A HA 0.481 4.801 4.320 0.000 0.000 0.260 30 A C 0.149 177.601 177.584 -0.220 0.000 1.106 30 A CA 0.017 51.627 52.037 -0.711 0.000 0.780 30 A CB 0.189 18.350 19.000 -1.399 0.000 1.044 30 A HN 0.854 nan 8.150 nan 0.000 0.498 31 E N 2.601 122.744 120.200 -0.094 0.000 2.227 31 E HA 0.521 4.871 4.350 0.000 0.000 0.268 31 E C -1.555 175.116 176.600 0.119 0.000 0.907 31 E CA -0.611 55.873 56.400 0.141 0.000 0.786 31 E CB 1.196 30.975 29.700 0.132 0.000 1.191 31 E HN 0.758 nan 8.360 nan 0.000 0.411 32 W N 5.492 126.885 121.300 0.156 0.000 2.957 32 W HA 0.380 5.040 4.660 -0.000 0.000 0.336 32 W C -0.519 176.018 176.519 0.031 0.000 1.087 32 W CA -0.735 56.664 57.345 0.090 0.000 1.235 32 W CB 1.837 31.353 29.460 0.093 0.000 1.399 32 W HN 0.424 nan 8.180 nan 0.000 0.480 33 I N 0.755 121.448 120.570 0.204 0.000 3.074 33 I HA 0.612 4.782 4.170 0.000 0.000 0.310 33 I C -0.156 176.002 176.117 0.069 0.000 1.153 33 I CA -0.842 60.537 61.300 0.132 0.000 0.993 33 I CB 1.442 39.505 38.000 0.105 0.000 1.237 33 I HN 0.287 nan 8.210 nan 0.000 0.443 34 S N 2.666 118.407 115.700 0.068 0.000 2.652 34 S HA 0.436 4.906 4.470 0.000 0.000 0.270 34 S C 0.117 174.732 174.600 0.024 0.000 1.243 34 S CA -0.541 57.671 58.200 0.020 0.000 0.999 34 S CB 0.845 64.067 63.200 0.038 0.000 0.973 34 S HN 0.639 nan 8.310 nan 0.000 0.544 35 S N 2.574 118.273 115.700 -0.002 0.000 2.503 35 S HA 0.325 4.795 4.470 0.000 0.000 0.317 35 S C -0.329 174.277 174.600 0.011 0.000 1.162 35 S CA -0.277 57.923 58.200 -0.001 0.000 1.124 35 S CB -1.392 61.799 63.200 -0.014 0.000 1.207 35 S HN 0.732 nan 8.310 nan 0.000 0.538 36 N N -0.089 118.621 118.700 0.016 0.000 3.179 36 N HA 0.272 5.012 4.740 0.000 0.000 0.250 36 N C -1.143 174.372 175.510 0.009 0.000 1.507 36 N CA -0.816 52.243 53.050 0.015 0.000 0.883 36 N CB 0.880 39.383 38.487 0.027 0.000 1.435 36 N HN 0.421 nan 8.380 nan 0.000 0.532 37 S N -0.409 115.292 115.700 0.002 0.000 2.579 37 S HA 0.210 4.680 4.470 0.000 0.000 0.275 37 S C 0.965 175.568 174.600 0.004 0.000 1.345 37 S CA -0.258 57.942 58.200 0.000 0.000 1.031 37 S CB 1.342 64.538 63.200 -0.006 0.000 0.892 37 S HN 0.613 nan 8.310 nan 0.000 0.529 38 R N 1.236 121.742 120.500 0.009 0.000 2.293 38 R HA -0.067 4.273 4.340 0.000 0.000 0.219 38 R C 2.241 178.546 176.300 0.007 0.000 1.091 38 R CA 1.372 57.481 56.100 0.015 0.000 1.004 38 R CB -0.569 29.743 30.300 0.020 0.000 0.865 38 R HN 0.887 nan 8.270 nan 0.000 0.469 39 S N -1.202 114.496 115.700 -0.003 0.000 2.470 39 S HA -0.051 4.419 4.470 0.000 0.000 0.225 39 S C 1.351 175.929 174.600 -0.038 0.000 1.006 39 S CA 0.395 58.587 58.200 -0.013 0.000 0.934 39 S CB 0.208 63.400 63.200 -0.012 0.000 0.778 39 S HN 0.380 nan 8.310 nan 0.000 0.517 40 Q N 0.530 120.306 119.800 -0.041 0.000 2.159 40 Q HA 0.513 4.853 4.340 0.000 0.000 0.217 40 Q C 0.023 175.987 176.000 -0.061 0.000 0.818 40 Q CA -0.203 55.558 55.803 -0.071 0.000 1.008 40 Q CB 1.142 29.846 28.738 -0.056 0.000 1.148 40 Q HN 0.637 nan 8.270 nan 0.000 0.491 41 A N 0.231 123.035 122.820 -0.026 0.000 2.293 41 A HA 0.473 4.793 4.320 0.000 0.000 0.302 41 A C -1.062 176.525 177.584 0.004 0.000 1.119 41 A CA -0.321 51.736 52.037 0.032 0.000 0.823 41 A CB 0.322 19.357 19.000 0.058 0.000 1.097 41 A HN 0.199 nan 8.150 nan 0.000 0.491 42 Y N 0.701 120.984 120.300 -0.028 0.000 2.319 42 Y HA 0.421 4.971 4.550 0.000 0.000 0.328 42 Y C 0.676 176.583 175.900 0.012 0.000 1.133 42 Y CA 0.805 58.891 58.100 -0.025 0.000 1.265 42 Y CB 1.060 39.492 38.460 -0.046 0.000 1.218 42 Y HN 0.682 nan 8.280 nan 0.000 0.508 43 K N 2.011 122.507 120.400 0.161 0.000 2.378 43 K HA 0.782 5.102 4.320 0.000 0.000 0.252 43 K C -2.077 174.638 176.600 0.193 0.000 0.931 43 K CA -0.659 55.730 56.287 0.171 0.000 0.794 43 K CB 1.425 34.010 32.500 0.140 0.000 1.181 43 K HN 0.462 nan 8.250 nan 0.000 0.425 44 V N 3.015 123.080 119.914 0.253 0.000 2.577 44 V HA 0.467 4.587 4.120 0.000 0.000 0.303 44 V C -0.701 175.637 176.094 0.407 0.000 1.042 44 V CA -0.688 61.768 62.300 0.260 0.000 0.872 44 V CB 1.775 33.702 31.823 0.172 0.000 0.998 44 V HN 1.007 nan 8.190 nan 0.000 0.423 45 T N 0.675 115.418 114.554 0.315 0.000 2.893 45 T HA 0.719 5.069 4.350 0.000 0.000 0.291 45 T C -0.849 174.022 174.700 0.285 0.000 1.028 45 T CA -0.759 61.538 62.100 0.328 0.000 0.995 45 T CB 1.707 70.705 68.868 0.216 0.000 1.051 45 T HN 0.845 nan 8.240 nan 0.000 0.470 46 C N 3.163 122.639 119.300 0.294 0.000 2.701 46 C HA 0.882 5.342 4.460 0.000 0.000 0.336 46 C C -0.728 174.350 174.990 0.148 0.000 1.123 46 C CA 0.012 59.167 59.018 0.229 0.000 1.326 46 C CB 0.405 28.325 27.740 0.300 0.000 1.833 46 C HN 1.376 nan 8.230 nan 0.000 0.473 47 S N 4.498 120.278 115.700 0.133 0.000 2.540 47 S HA 0.860 5.330 4.470 0.000 0.000 0.275 47 S C -1.377 173.236 174.600 0.022 0.000 1.123 47 S CA -0.579 57.673 58.200 0.087 0.000 0.907 47 S CB 1.435 64.683 63.200 0.079 0.000 1.081 47 S HN 1.039 nan 8.310 nan 0.000 0.476 48 V N 2.470 122.340 119.914 -0.074 0.000 2.495 48 V HA 0.769 4.889 4.120 0.000 0.000 0.298 48 V C -0.007 175.979 176.094 -0.180 0.000 1.031 48 V CA -0.743 61.383 62.300 -0.290 0.000 0.871 48 V CB 1.460 32.994 31.823 -0.482 0.000 0.988 48 V HN 1.077 nan 8.190 nan 0.000 0.432 49 R N 3.239 123.634 120.500 -0.175 0.000 2.673 49 R HA 0.499 4.839 4.340 0.000 0.000 0.281 49 R C -0.822 175.411 176.300 -0.113 0.000 0.991 49 R CA -0.795 55.240 56.100 -0.108 0.000 0.896 49 R CB 2.067 32.330 30.300 -0.061 0.000 1.201 49 R HN 0.715 nan 8.270 nan 0.000 0.457 50 Q N 2.285 122.031 119.800 -0.091 0.000 2.641 50 Q HA 0.051 4.391 4.340 0.000 0.000 0.225 50 Q C 0.585 176.551 176.000 -0.056 0.000 1.309 50 Q CA 0.198 55.953 55.803 -0.080 0.000 0.935 50 Q CB 0.558 29.253 28.738 -0.071 0.000 1.557 50 Q HN 0.762 nan 8.270 nan 0.000 0.563 51 S N 0.919 116.589 115.700 -0.050 0.000 2.440 51 S HA -0.096 4.375 4.470 0.000 0.000 0.238 51 S C 0.844 175.433 174.600 -0.019 0.000 1.010 51 S CA 0.730 58.913 58.200 -0.029 0.000 0.972 51 S CB -0.029 63.160 63.200 -0.018 0.000 0.774 51 S HN 0.526 nan 8.310 nan 0.000 0.501 52 S N -1.436 114.250 115.700 -0.023 0.000 2.688 52 S HA 0.741 5.211 4.470 0.000 0.000 0.275 52 S C 0.780 175.366 174.600 -0.023 0.000 1.175 52 S CA -0.180 58.012 58.200 -0.013 0.000 0.818 52 S CB 0.705 63.906 63.200 0.001 0.000 1.157 52 S HN 0.506 nan 8.310 nan 0.000 0.482 53 A N 0.476 123.288 122.820 -0.013 0.000 1.972 53 A HA 0.056 4.376 4.320 0.000 0.000 0.219 53 A C 1.621 179.177 177.584 -0.047 0.000 1.169 53 A CA 1.449 53.474 52.037 -0.021 0.000 0.635 53 A CB -0.661 18.338 19.000 -0.000 0.000 0.810 53 A HN 0.792 nan 8.150 nan 0.000 0.446 54 Q N -0.874 118.907 119.800 -0.031 0.000 2.157 54 Q HA 0.259 4.599 4.340 0.000 0.000 0.229 54 Q C -1.024 174.931 176.000 -0.074 0.000 0.827 54 Q CA -0.227 55.531 55.803 -0.076 0.000 1.055 54 Q CB 0.368 29.141 28.738 0.058 0.000 1.157 54 Q HN 0.693 nan 8.270 nan 0.000 0.482 55 N N 0.176 118.843 118.700 -0.055 0.000 2.455 55 N HA 0.523 5.263 4.740 0.000 0.000 0.278 55 N C -1.321 174.158 175.510 -0.053 0.000 1.291 55 N CA -0.762 52.268 53.050 -0.034 0.000 0.780 55 N CB 1.829 40.314 38.487 -0.002 0.000 1.520 55 N HN -0.108 nan 8.380 nan 0.000 0.486 56 R N 0.687 121.161 120.500 -0.043 0.000 2.621 56 R HA 0.427 4.767 4.340 0.000 0.000 0.284 56 R C -1.321 174.946 176.300 -0.057 0.000 0.998 56 R CA -0.807 55.242 56.100 -0.085 0.000 0.895 56 R CB 2.262 32.494 30.300 -0.113 0.000 1.195 56 R HN 0.377 nan 8.270 nan 0.000 0.450 57 K N 2.929 123.270 120.400 -0.099 0.000 2.463 57 K HA 0.307 4.627 4.320 0.000 0.000 0.255 57 K C -1.491 175.062 176.600 -0.079 0.000 0.942 57 K CA -0.550 55.720 56.287 -0.028 0.000 0.814 57 K CB 1.012 33.510 32.500 -0.003 0.000 1.122 57 K HN 0.459 nan 8.250 nan 0.000 0.425 58 Y N 1.570 121.877 120.300 0.011 0.000 2.313 58 Y HA 0.229 4.779 4.550 0.000 0.000 0.332 58 Y C 0.160 176.073 175.900 0.022 0.000 1.071 58 Y CA -0.110 58.000 58.100 0.016 0.000 1.169 58 Y CB 2.102 40.567 38.460 0.009 0.000 1.192 58 Y HN 0.407 nan 8.280 nan 0.000 0.487 59 T N 5.752 120.406 114.554 0.166 0.000 2.864 59 T HA 0.524 4.874 4.350 0.000 0.000 0.310 59 T C -0.399 174.379 174.700 0.129 0.000 1.040 59 T CA -0.482 61.690 62.100 0.120 0.000 0.977 59 T CB -0.142 68.775 68.868 0.082 0.000 0.976 59 T HN 0.347 nan 8.240 nan 0.000 0.459 60 I N 2.955 123.593 120.570 0.114 0.000 2.377 60 I HA 0.516 4.686 4.170 0.000 0.000 0.293 60 I C 0.201 176.377 176.117 0.098 0.000 0.987 60 I CA -0.769 60.592 61.300 0.102 0.000 1.185 60 I CB 1.377 39.413 38.000 0.061 0.000 1.341 60 I HN 0.137 nan 8.210 nan 0.000 0.455 61 K N 5.547 126.018 120.400 0.119 0.000 2.443 61 K HA 0.695 5.015 4.320 0.000 0.000 0.252 61 K C -1.730 174.956 176.600 0.143 0.000 0.933 61 K CA -0.543 55.822 56.287 0.131 0.000 0.792 61 K CB 2.564 35.147 32.500 0.138 0.000 1.185 61 K HN 0.380 nan 8.250 nan 0.000 0.425 62 V N 2.907 122.905 119.914 0.141 0.000 2.735 62 V HA 0.427 4.547 4.120 0.000 0.000 0.310 62 V C -0.779 175.389 176.094 0.123 0.000 1.061 62 V CA -0.869 61.511 62.300 0.133 0.000 0.913 62 V CB 2.066 33.955 31.823 0.110 0.000 1.005 62 V HN 0.725 nan 8.190 nan 0.000 0.428 63 E N 2.426 122.678 120.200 0.087 0.000 2.218 63 E HA 0.587 4.937 4.350 0.000 0.000 0.263 63 E C -1.557 174.967 176.600 -0.127 0.000 0.879 63 E CA -0.560 55.815 56.400 -0.042 0.000 0.762 63 E CB 2.609 32.295 29.700 -0.024 0.000 1.166 63 E HN 0.435 nan 8.360 nan 0.000 0.415 64 V N 5.504 125.291 119.914 -0.213 0.000 2.334 64 V HA 0.336 4.456 4.120 0.000 0.000 0.281 64 V C -2.060 173.771 176.094 -0.438 0.000 1.016 64 V CA -1.659 60.432 62.300 -0.350 0.000 0.832 64 V CB 1.071 32.855 31.823 -0.064 0.000 0.999 64 V HN 0.557 nan 8.190 nan 0.000 0.439 65 P HA 0.379 nan 4.420 nan 0.000 0.282 65 P C -1.169 175.764 177.300 -0.612 0.000 1.259 65 P CA -0.869 61.915 63.100 -0.526 0.000 0.826 65 P CB 1.752 33.177 31.700 -0.458 0.000 1.064 66 K N 2.315 122.232 120.400 -0.805 0.000 2.404 66 K HA 0.283 4.603 4.320 0.000 0.000 0.257 66 K C -0.437 175.801 176.600 -0.602 0.000 1.026 66 K CA -0.918 54.772 56.287 -0.995 0.000 0.951 66 K CB -0.607 30.591 32.500 -2.169 0.000 1.203 66 K HN 0.327 nan 8.250 nan 0.000 0.446 67 V N 1.591 121.279 119.914 -0.377 0.000 2.811 67 V HA 0.843 4.963 4.120 0.000 0.000 0.302 67 V C 0.033 176.013 176.094 -0.191 0.000 1.063 67 V CA -0.019 62.137 62.300 -0.240 0.000 1.088 67 V CB 0.696 32.426 31.823 -0.154 0.000 0.982 67 V HN 0.816 nan 8.190 nan 0.000 0.485 68 A N 3.042 125.779 122.820 -0.138 0.000 2.599 68 A HA 0.799 5.119 4.320 0.000 0.000 0.290 68 A C -0.362 177.183 177.584 -0.064 0.000 1.101 68 A CA -0.493 51.486 52.037 -0.097 0.000 0.674 68 A CB 1.530 20.470 19.000 -0.100 0.000 1.277 68 A HN 0.994 nan 8.150 nan 0.000 0.419 69 T N 1.600 116.127 114.554 -0.044 0.000 2.809 69 T HA 0.550 4.900 4.350 0.000 0.000 0.296 69 T C -0.462 174.225 174.700 -0.022 0.000 1.015 69 T CA -0.142 61.940 62.100 -0.030 0.000 0.954 69 T CB 0.982 69.836 68.868 -0.024 0.000 0.950 69 T HN 0.678 nan 8.240 nan 0.000 0.450 70 Q N 2.307 122.097 119.800 -0.018 0.000 2.312 70 Q HA 0.451 4.791 4.340 0.000 0.000 0.263 70 Q C -0.917 175.079 176.000 -0.006 0.000 0.995 70 Q CA -0.638 55.159 55.803 -0.010 0.000 0.853 70 Q CB 1.165 29.898 28.738 -0.008 0.000 1.300 70 Q HN 0.457 nan 8.270 nan 0.000 0.448 71 T N 3.696 118.248 114.554 -0.003 0.000 2.997 71 T HA 0.289 4.639 4.350 0.000 0.000 0.311 71 T C -0.520 174.180 174.700 0.001 0.000 1.079 71 T CA -0.318 61.781 62.100 -0.001 0.000 0.982 71 T CB 0.076 68.944 68.868 -0.000 0.000 1.032 71 T HN 0.360 nan 8.240 nan 0.000 0.581 72 V N 2.308 122.222 119.914 0.001 0.000 2.481 72 V HA 0.576 4.696 4.120 0.000 0.000 0.286 72 V C 1.392 177.488 176.094 0.002 0.000 1.042 72 V CA -0.433 61.868 62.300 0.003 0.000 0.928 72 V CB 1.177 33.002 31.823 0.003 0.000 0.986 72 V HN 1.014 nan 8.190 nan 0.000 0.462 73 G N 3.390 112.192 108.800 0.003 0.000 2.361 73 G HA2 -0.024 3.936 3.960 0.000 0.000 0.294 73 G HA3 -0.024 3.936 3.960 0.000 0.000 0.294 73 G C 1.206 176.107 174.900 0.002 0.000 1.004 73 G CA 0.925 46.026 45.100 0.003 0.000 0.870 73 G HN 2.296 nan 8.290 nan 0.000 0.510 74 G N -3.524 105.277 108.800 0.002 0.000 2.205 74 G HA2 -0.060 3.900 3.960 0.000 0.000 0.261 74 G HA3 -0.060 3.900 3.960 0.000 0.000 0.261 74 G C 0.408 175.308 174.900 0.000 0.000 0.980 74 G CA 0.657 45.758 45.100 0.001 0.000 0.632 74 G HN 1.654 nan 8.290 nan 0.000 0.533 75 V N 0.408 120.322 119.914 0.000 0.000 2.769 75 V HA 0.578 4.698 4.120 0.000 0.000 0.312 75 V C 0.243 176.336 176.094 -0.002 0.000 1.058 75 V CA -0.937 61.362 62.300 -0.001 0.000 0.952 75 V CB 1.925 33.747 31.823 -0.001 0.000 1.019 75 V HN 0.316 nan 8.190 nan 0.000 0.445 76 E N 3.074 123.272 120.200 -0.003 0.000 2.167 76 E HA 0.572 4.922 4.350 0.000 0.000 0.284 76 E C -1.299 175.297 176.600 -0.007 0.000 1.016 76 E CA -0.254 56.142 56.400 -0.006 0.000 0.817 76 E CB 1.342 31.038 29.700 -0.007 0.000 1.080 76 E HN 0.428 nan 8.360 nan 0.000 0.397 77 L N 5.157 126.375 121.223 -0.008 0.000 2.362 77 L HA 0.480 4.820 4.340 0.000 0.000 0.271 77 L C -2.257 174.604 176.870 -0.015 0.000 1.002 77 L CA -2.428 52.407 54.840 -0.010 0.000 0.818 77 L CB 2.031 44.086 42.059 -0.007 0.000 1.298 77 L HN 0.364 nan 8.230 nan 0.000 0.420 78 P HA 0.202 nan 4.420 nan 0.000 0.282 78 P C -0.866 176.416 177.300 -0.030 0.000 1.262 78 P CA -0.007 63.077 63.100 -0.026 0.000 0.773 78 P CB 2.338 34.025 31.700 -0.022 0.000 0.879 79 V N 2.673 122.560 119.914 -0.044 0.000 3.165 79 V HA 0.779 4.899 4.120 0.000 0.000 0.309 79 V C -1.275 174.769 176.094 -0.084 0.000 1.267 79 V CA -1.076 61.195 62.300 -0.048 0.000 1.067 79 V CB 2.421 34.224 31.823 -0.033 0.000 1.082 79 V HN 0.637 nan 8.190 nan 0.000 0.451 80 A N 0.926 123.691 122.820 -0.091 0.000 2.291 80 A HA 0.782 5.102 4.320 0.000 0.000 0.311 80 A C 0.792 178.291 177.584 -0.143 0.000 1.224 80 A CA 0.238 52.180 52.037 -0.159 0.000 0.821 80 A CB 1.243 20.147 19.000 -0.160 0.000 1.172 80 A HN 1.683 nan 8.150 nan 0.000 0.494 81 A N 3.198 125.881 122.820 -0.229 0.000 1.917 81 A HA 0.148 4.468 4.320 0.000 0.000 0.219 81 A C 0.881 178.463 177.584 -0.004 0.000 1.182 81 A CA 1.786 53.730 52.037 -0.156 0.000 0.633 81 A CB -0.401 18.438 19.000 -0.268 0.000 0.819 81 A HN 1.462 nan 8.150 nan 0.000 0.448 82 W N -3.958 117.312 121.300 -0.051 0.000 2.937 82 W HA 0.725 5.385 4.660 0.000 0.000 0.360 82 W C -1.138 175.307 176.519 -0.123 0.000 1.215 82 W CA -1.152 56.159 57.345 -0.056 0.000 1.183 82 W CB 0.496 29.933 29.460 -0.038 0.000 1.458 82 W HN -0.088 nan 8.180 nan 0.000 0.574 83 R N 1.054 121.717 120.500 0.272 0.000 2.673 83 R HA 0.495 4.835 4.340 0.000 0.000 0.281 83 R C -0.889 175.299 176.300 -0.186 0.000 0.991 83 R CA -0.704 55.345 56.100 -0.086 0.000 0.896 83 R CB 2.634 32.693 30.300 -0.402 0.000 1.201 83 R HN 0.424 nan 8.270 nan 0.000 0.457 84 S N 1.962 117.544 115.700 -0.195 0.000 2.462 84 S HA 0.496 4.966 4.470 0.000 0.000 0.294 84 S C -1.349 173.035 174.600 -0.360 0.000 1.144 84 S CA -0.461 57.652 58.200 -0.144 0.000 1.088 84 S CB 0.446 63.687 63.200 0.068 0.000 1.009 84 S HN 0.414 nan 8.310 nan 0.000 0.484 85 Y N 3.962 124.305 120.300 0.071 0.000 2.328 85 Y HA 0.534 5.084 4.550 0.000 0.000 0.337 85 Y C -0.120 175.810 175.900 0.051 0.000 0.966 85 Y CA -0.953 57.182 58.100 0.058 0.000 1.136 85 Y CB 1.293 39.783 38.460 0.049 0.000 1.170 85 Y HN 0.567 nan 8.280 nan 0.000 0.470 86 L N 4.640 125.973 121.223 0.185 0.000 2.309 86 L HA 0.554 4.894 4.340 0.000 0.000 0.282 86 L C -0.941 176.006 176.870 0.129 0.000 1.036 86 L CA -0.317 54.600 54.840 0.128 0.000 0.806 86 L CB 0.914 43.029 42.059 0.093 0.000 1.220 86 L HN 0.609 nan 8.230 nan 0.000 0.429 87 N N 6.493 125.252 118.700 0.098 0.000 2.540 87 N HA 0.482 5.222 4.740 0.000 0.000 0.275 87 N C -1.460 174.087 175.510 0.062 0.000 1.053 87 N CA -0.328 52.771 53.050 0.082 0.000 0.876 87 N CB 1.684 40.212 38.487 0.068 0.000 1.284 87 N HN 0.730 nan 8.380 nan 0.000 0.518 88 M N 0.121 119.757 119.600 0.061 0.000 2.465 88 M HA 0.605 5.085 4.480 0.000 0.000 0.316 88 M C -0.934 175.401 176.300 0.059 0.000 1.121 88 M CA -0.672 54.658 55.300 0.050 0.000 0.934 88 M CB 2.610 35.231 32.600 0.035 0.000 1.692 88 M HN 0.007 nan 8.290 nan 0.000 0.444 89 E N 2.727 122.961 120.200 0.056 0.000 2.224 89 E HA 0.616 4.966 4.350 0.000 0.000 0.265 89 E C -1.863 174.779 176.600 0.071 0.000 0.878 89 E CA -0.961 55.481 56.400 0.070 0.000 0.759 89 E CB 3.215 32.949 29.700 0.057 0.000 1.164 89 E HN 0.662 nan 8.360 nan 0.000 0.414 90 L N 2.075 123.362 121.223 0.106 0.000 2.325 90 L HA 0.424 4.764 4.340 0.000 0.000 0.281 90 L C -1.029 175.923 176.870 0.137 0.000 1.004 90 L CA -0.030 54.870 54.840 0.100 0.000 0.823 90 L CB 1.889 43.989 42.059 0.069 0.000 1.236 90 L HN 0.389 nan 8.230 nan 0.000 0.415 91 T N 6.635 121.245 114.554 0.093 0.000 2.756 91 T HA 0.619 4.969 4.350 0.000 0.000 0.290 91 T C -0.116 174.634 174.700 0.083 0.000 0.985 91 T CA -0.091 62.059 62.100 0.084 0.000 0.955 91 T CB 0.504 69.405 68.868 0.055 0.000 0.930 91 T HN 0.424 nan 8.240 nan 0.000 0.451 92 I N 5.586 126.214 120.570 0.096 0.000 2.474 92 I HA 0.382 4.552 4.170 0.000 0.000 0.294 92 I C -2.177 173.974 176.117 0.057 0.000 1.005 92 I CA -2.944 58.408 61.300 0.087 0.000 1.113 92 I CB 2.479 40.553 38.000 0.122 0.000 1.289 92 I HN 0.309 nan 8.210 nan 0.000 0.436 93 P HA 0.115 nan 4.420 nan 0.000 0.271 93 P C 0.878 178.151 177.300 -0.046 0.000 1.218 93 P CA -0.148 62.993 63.100 0.069 0.000 0.780 93 P CB 0.911 32.738 31.700 0.212 0.000 0.901 94 I N -2.387 118.020 120.570 -0.271 0.000 2.850 94 I HA -0.140 4.030 4.170 0.000 0.000 0.266 94 I C 0.979 176.850 176.117 -0.411 0.000 1.257 94 I CA 1.296 62.363 61.300 -0.389 0.000 1.465 94 I CB -0.972 36.716 38.000 -0.519 0.000 1.091 94 I HN -0.006 nan 8.210 nan 0.000 0.467 95 F N 2.258 122.217 119.950 0.015 0.000 2.797 95 F HA 0.408 4.935 4.527 -0.000 0.000 0.302 95 F C 1.755 177.564 175.800 0.015 0.000 1.130 95 F CA -0.199 57.809 58.000 0.013 0.000 1.387 95 F CB -0.570 38.437 39.000 0.010 0.000 1.107 95 F HN 0.014 nan 8.300 nan 0.000 0.577 96 A N 0.650 123.547 122.820 0.130 0.000 2.451 96 A HA 0.360 4.680 4.320 0.000 0.000 0.266 96 A C 0.721 178.342 177.584 0.063 0.000 1.119 96 A CA -0.093 51.999 52.037 0.092 0.000 0.786 96 A CB -0.234 18.809 19.000 0.073 0.000 1.061 96 A HN 0.139 nan 8.150 nan 0.000 0.503 97 T N 1.926 116.515 114.554 0.059 0.000 2.748 97 T HA 0.029 4.379 4.350 0.000 0.000 0.304 97 T C 1.573 176.292 174.700 0.031 0.000 1.041 97 T CA -0.051 62.074 62.100 0.043 0.000 1.033 97 T CB 0.247 69.139 68.868 0.041 0.000 0.995 97 T HN 0.724 nan 8.240 nan 0.000 0.536 98 N N 0.807 119.522 118.700 0.024 0.000 2.223 98 N HA -0.095 4.645 4.740 0.000 0.000 0.185 98 N C 2.206 177.722 175.510 0.011 0.000 1.016 98 N CA 1.383 54.444 53.050 0.018 0.000 0.863 98 N CB -0.357 38.139 38.487 0.015 0.000 0.983 98 N HN 0.617 nan 8.380 nan 0.000 0.429 99 S N -0.123 115.584 115.700 0.012 0.000 2.406 99 S HA -0.023 4.447 4.470 0.000 0.000 0.228 99 S C 1.394 175.998 174.600 0.008 0.000 1.020 99 S CA 0.707 58.911 58.200 0.007 0.000 0.965 99 S CB -0.132 63.072 63.200 0.008 0.000 0.798 99 S HN 0.106 nan 8.310 nan 0.000 0.488 100 D N 1.397 121.807 120.400 0.017 0.000 2.144 100 D HA -0.039 4.601 4.640 0.000 0.000 0.199 100 D C 1.972 178.280 176.300 0.012 0.000 0.984 100 D CA 1.053 55.065 54.000 0.020 0.000 0.834 100 D CB -0.584 40.238 40.800 0.036 0.000 0.955 100 D HN 0.442 nan 8.370 nan 0.000 0.465 101 C N 0.789 120.096 119.300 0.010 0.000 2.440 101 C HA -0.049 4.411 4.460 0.000 0.000 0.278 101 C C 2.471 177.448 174.990 -0.023 0.000 1.295 101 C CA 0.250 59.266 59.018 -0.004 0.000 1.738 101 C CB -0.744 26.997 27.740 0.003 0.000 1.987 101 C HN 0.407 nan 8.230 nan 0.000 0.492 102 E N 0.339 120.528 120.200 -0.017 0.000 2.265 102 E HA -0.186 4.164 4.350 0.000 0.000 0.196 102 E C 1.816 178.401 176.600 -0.026 0.000 0.996 102 E CA 0.722 57.106 56.400 -0.025 0.000 0.832 102 E CB -0.121 29.569 29.700 -0.017 0.000 0.756 102 E HN 0.461 nan 8.360 nan 0.000 0.491 103 L N 0.345 121.557 121.223 -0.018 0.000 2.179 103 L HA -0.046 4.294 4.340 0.000 0.000 0.208 103 L C 1.907 178.765 176.870 -0.021 0.000 1.096 103 L CA 1.163 55.994 54.840 -0.015 0.000 0.779 103 L CB 0.007 42.063 42.059 -0.006 0.000 0.922 103 L HN 0.118 nan 8.230 nan 0.000 0.443 104 I N -2.076 118.480 120.570 -0.024 0.000 2.252 104 I HA -0.237 3.933 4.170 0.000 0.000 0.245 104 I C 2.253 178.341 176.117 -0.049 0.000 1.102 104 I CA 0.718 61.999 61.300 -0.032 0.000 1.385 104 I CB -0.326 37.654 38.000 -0.035 0.000 1.064 104 I HN -0.012 nan 8.210 nan 0.000 0.414 105 V N 1.030 120.907 119.914 -0.061 0.000 2.295 105 V HA -0.288 3.832 4.120 0.000 0.000 0.246 105 V C 2.406 178.466 176.094 -0.057 0.000 1.049 105 V CA 1.900 64.155 62.300 -0.075 0.000 1.024 105 V CB -0.680 31.092 31.823 -0.084 0.000 0.648 105 V HN 0.374 nan 8.190 nan 0.000 0.447 106 K N 0.206 120.580 120.400 -0.044 0.000 2.147 106 K HA -0.088 4.232 4.320 0.000 0.000 0.205 106 K C 2.258 178.839 176.600 -0.031 0.000 1.049 106 K CA 1.353 57.619 56.287 -0.035 0.000 0.936 106 K CB -0.397 32.087 32.500 -0.027 0.000 0.722 106 K HN 0.485 nan 8.250 nan 0.000 0.446 107 A N 1.121 123.923 122.820 -0.029 0.000 1.898 107 A HA -0.141 4.179 4.320 0.000 0.000 0.216 107 A C 2.082 179.650 177.584 -0.027 0.000 1.181 107 A CA 1.377 53.399 52.037 -0.024 0.000 0.620 107 A CB -0.397 18.591 19.000 -0.019 0.000 0.819 107 A HN 0.174 nan 8.150 nan 0.000 0.442 108 M N -0.977 118.601 119.600 -0.036 0.000 2.229 108 M HA -0.175 4.305 4.480 0.000 0.000 0.264 108 M C 2.341 178.619 176.300 -0.038 0.000 1.063 108 M CA 1.333 56.611 55.300 -0.038 0.000 1.114 108 M CB -0.410 32.158 32.600 -0.053 0.000 1.387 108 M HN 0.491 nan 8.290 nan 0.000 0.420 109 Q N 0.003 119.778 119.800 -0.042 0.000 2.079 109 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 109 Q C 2.298 178.281 176.000 -0.028 0.000 0.974 109 Q CA 1.431 57.211 55.803 -0.039 0.000 0.840 109 Q CB -0.357 28.356 28.738 -0.042 0.000 0.898 109 Q HN 0.664 nan 8.270 nan 0.000 0.430 110 G N 1.161 109.946 108.800 -0.025 0.000 2.402 110 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 110 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 110 G C 1.408 176.298 174.900 -0.017 0.000 1.162 110 G CA 0.526 45.614 45.100 -0.020 0.000 0.777 110 G HN 0.234 nan 8.290 nan 0.000 0.539 111 L N 0.199 121.411 121.223 -0.017 0.000 2.043 111 L HA -0.004 4.336 4.340 0.000 0.000 0.212 111 L C 2.286 179.149 176.870 -0.012 0.000 1.075 111 L CA 1.609 56.441 54.840 -0.014 0.000 0.752 111 L CB -0.150 41.901 42.059 -0.013 0.000 0.891 111 L HN 0.210 nan 8.230 nan 0.000 0.432 112 L N -1.000 120.215 121.223 -0.013 0.000 2.628 112 L HA 0.103 4.443 4.340 0.000 0.000 0.229 112 L C 0.918 177.782 176.870 -0.010 0.000 1.137 112 L CA -0.237 54.597 54.840 -0.010 0.000 0.909 112 L CB -0.391 41.662 42.059 -0.010 0.000 1.137 112 L HN 0.083 nan 8.230 nan 0.000 0.470 113 K N 1.426 121.818 120.400 -0.013 0.000 2.489 113 K HA -0.032 4.288 4.320 0.000 0.000 0.278 113 K C -0.275 176.320 176.600 -0.009 0.000 1.000 113 K CA -0.279 56.001 56.287 -0.012 0.000 1.012 113 K CB 0.508 32.999 32.500 -0.014 0.000 0.903 113 K HN -0.068 nan 8.250 nan 0.000 0.485 114 D N 1.991 122.386 120.400 -0.007 0.000 2.525 114 D HA 0.023 4.663 4.640 0.000 0.000 0.235 114 D C 1.124 177.419 176.300 -0.008 0.000 1.137 114 D CA 1.777 55.774 54.000 -0.005 0.000 0.868 114 D CB 0.747 41.545 40.800 -0.004 0.000 1.180 114 D HN 0.815 nan 8.370 nan 0.000 0.465 115 G N 2.386 111.182 108.800 -0.008 0.000 2.241 115 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 115 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 115 G C 0.616 175.506 174.900 -0.016 0.000 0.998 115 G CA -0.149 44.944 45.100 -0.011 0.000 0.621 115 G HN 0.526 nan 8.290 nan 0.000 0.519 116 N N 1.281 119.972 118.700 -0.015 0.000 2.445 116 N HA 0.458 5.198 4.740 0.000 0.000 0.264 116 N C -0.995 174.501 175.510 -0.022 0.000 1.227 116 N CA -1.389 51.650 53.050 -0.019 0.000 0.963 116 N CB 0.805 39.282 38.487 -0.016 0.000 1.188 116 N HN -0.010 nan 8.380 nan 0.000 0.491 117 P HA -0.147 nan 4.420 nan 0.000 0.214 117 P C 1.292 178.579 177.300 -0.021 0.000 1.172 117 P CA 1.269 64.347 63.100 -0.035 0.000 0.925 117 P CB 0.177 31.854 31.700 -0.039 0.000 0.793 118 I N -0.012 120.550 120.570 -0.012 0.000 2.099 118 I HA -0.194 3.976 4.170 0.000 0.000 0.239 118 I C -0.571 175.548 176.117 0.004 0.000 1.066 118 I CA 2.341 63.640 61.300 -0.001 0.000 1.324 118 I CB -2.004 35.996 38.000 0.001 0.000 1.037 118 I HN 0.137 nan 8.210 nan 0.000 0.401 119 P HA -0.067 nan 4.420 nan 0.000 0.225 119 P C 1.489 178.794 177.300 0.009 0.000 1.148 119 P CA 1.351 64.455 63.100 0.007 0.000 0.779 119 P CB 0.067 31.769 31.700 0.004 0.000 0.780 120 S N 0.119 115.820 115.700 0.003 0.000 2.377 120 S HA 0.050 4.520 4.470 0.000 0.000 0.223 120 S C 2.206 176.816 174.600 0.016 0.000 1.030 120 S CA 0.990 59.192 58.200 0.004 0.000 0.970 120 S CB -0.717 62.476 63.200 -0.012 0.000 0.830 120 S HN 0.176 nan 8.310 nan 0.000 0.473 121 A N 1.842 124.672 122.820 0.017 0.000 1.858 121 A HA -0.027 4.293 4.320 0.000 0.000 0.216 121 A C 2.039 179.647 177.584 0.039 0.000 1.190 121 A CA 1.176 53.237 52.037 0.039 0.000 0.617 121 A CB -0.792 18.231 19.000 0.039 0.000 0.827 121 A HN 0.455 nan 8.150 nan 0.000 0.443 122 I N -0.088 120.499 120.570 0.028 0.000 2.163 122 I HA -0.304 3.866 4.170 0.000 0.000 0.243 122 I C 2.862 178.995 176.117 0.027 0.000 1.085 122 I CA 1.291 62.607 61.300 0.026 0.000 1.347 122 I CB -0.378 37.636 38.000 0.024 0.000 1.044 122 I HN 0.349 nan 8.210 nan 0.000 0.408 123 A N 0.340 123.177 122.820 0.028 0.000 2.121 123 A HA 0.111 4.431 4.320 0.000 0.000 0.218 123 A C 2.041 179.643 177.584 0.030 0.000 1.154 123 A CA 1.480 53.534 52.037 0.030 0.000 0.679 123 A CB -0.467 18.549 19.000 0.026 0.000 0.795 123 A HN 0.454 nan 8.150 nan 0.000 0.458 124 A N -0.933 121.906 122.820 0.033 0.000 2.535 124 A HA 0.345 4.665 4.320 0.000 0.000 0.273 124 A C 0.547 178.152 177.584 0.035 0.000 1.267 124 A CA -0.176 51.883 52.037 0.037 0.000 0.940 124 A CB -0.355 18.674 19.000 0.050 0.000 1.101 124 A HN 0.363 nan 8.150 nan 0.000 0.521 125 N N 0.493 119.208 118.700 0.026 0.000 2.714 125 N HA -0.157 4.583 4.740 0.000 0.000 0.252 125 N C -0.041 175.482 175.510 0.021 0.000 1.014 125 N CA 1.319 54.377 53.050 0.013 0.000 0.735 125 N CB -0.883 37.604 38.487 0.000 0.000 0.924 125 N HN 0.661 nan 8.380 nan 0.000 0.540 126 S N -1.883 113.843 115.700 0.044 0.000 2.704 126 S HA 0.852 5.322 4.470 0.000 0.000 0.296 126 S C 0.330 174.981 174.600 0.085 0.000 1.138 126 S CA 0.082 58.326 58.200 0.072 0.000 0.875 126 S CB 2.136 65.420 63.200 0.140 0.000 1.151 126 S HN 0.315 nan 8.310 nan 0.000 0.500 127 G N 0.379 109.253 108.800 0.124 0.000 2.601 127 G HA2 0.637 4.597 3.960 0.000 0.000 0.317 127 G HA3 0.637 4.597 3.960 0.000 0.000 0.317 127 G C -1.245 173.781 174.900 0.210 0.000 1.246 127 G CA -0.730 44.445 45.100 0.124 0.000 1.012 127 G HN 0.604 nan 8.290 nan 0.000 0.494 128 I N 0.634 121.287 120.570 0.138 0.000 2.395 128 I HA 0.464 4.634 4.170 0.000 0.000 0.289 128 I C -0.186 176.036 176.117 0.175 0.000 1.023 128 I CA -0.075 61.279 61.300 0.090 0.000 1.350 128 I CB 0.701 38.715 38.000 0.024 0.000 1.409 128 I HN 0.556 nan 8.210 nan 0.000 0.507 129 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758