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 2aqz_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCTTXG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.825 175.800 0.041 0.000 0.967 1 F CA 0.000 58.024 58.000 0.040 0.000 1.383 1 F CB 0.000 39.018 39.000 0.030 0.000 1.145 2 N N 3.231 121.950 118.700 0.032 0.000 2.411 2 N HA 0.423 5.163 4.740 0.000 0.000 0.259 2 N C -0.499 174.949 175.510 -0.103 0.000 1.103 2 N CA 0.182 53.224 53.050 -0.014 0.000 0.954 2 N CB 1.397 39.902 38.487 0.029 0.000 1.085 2 N HN 0.301 nan 8.380 nan 0.000 0.485 3 L N 3.784 124.914 121.223 -0.155 0.000 2.334 3 L HA 0.548 4.888 4.340 0.000 0.000 0.275 3 L C -1.890 174.930 176.870 -0.084 0.000 1.036 3 L CA -1.860 52.875 54.840 -0.174 0.000 0.807 3 L CB 1.482 43.387 42.059 -0.257 0.000 1.231 3 L HN 0.242 nan 8.230 nan 0.000 0.438 4 P HA 0.299 nan 4.420 nan 0.000 0.281 4 P C -2.618 174.658 177.300 -0.040 0.000 1.249 4 P CA -1.328 61.754 63.100 -0.030 0.000 0.810 4 P CB 0.212 31.904 31.700 -0.013 0.000 1.008 5 P HA 0.419 nan 4.420 nan 0.000 0.274 5 P C 0.091 177.355 177.300 -0.059 0.000 1.246 5 P CA 0.340 63.415 63.100 -0.041 0.000 0.795 5 P CB 0.404 32.093 31.700 -0.018 0.000 1.006 6 G N 0.665 109.410 108.800 -0.091 0.000 2.440 6 G HA2 0.132 4.092 3.960 0.000 0.000 0.684 6 G HA3 0.132 4.092 3.960 0.000 0.000 0.684 6 G C -1.342 173.407 174.900 -0.251 0.000 1.309 6 G CA -0.448 44.580 45.100 -0.120 0.000 0.931 6 G HN 0.989 nan 8.290 nan 0.000 0.612 7 N N -2.278 116.267 118.700 -0.259 0.000 2.701 7 N HA 0.721 5.461 4.740 0.000 0.000 0.290 7 N C -0.193 175.098 175.510 -0.366 0.000 1.338 7 N CA -1.018 51.797 53.050 -0.391 0.000 0.799 7 N CB 0.941 39.329 38.487 -0.164 0.000 1.491 7 N HN 0.465 nan 8.380 nan 0.000 0.540 8 Y N -1.079 119.249 120.300 0.046 0.000 2.555 8 Y HA 0.414 4.964 4.550 0.000 0.000 0.259 8 Y C 0.973 176.899 175.900 0.043 0.000 1.179 8 Y CA -0.541 57.590 58.100 0.051 0.000 1.230 8 Y CB 0.078 38.576 38.460 0.063 0.000 1.146 8 Y HN 0.495 nan 8.280 nan 0.000 0.526 9 K N 0.754 121.226 120.400 0.121 0.000 2.209 9 K HA -0.049 4.271 4.320 0.000 0.000 0.204 9 K C 0.384 177.028 176.600 0.074 0.000 1.048 9 K CA 1.137 57.476 56.287 0.087 0.000 0.940 9 K CB 0.150 32.678 32.500 0.047 0.000 0.729 9 K HN 0.186 nan 8.250 nan 0.000 0.451 10 K N 0.329 120.772 120.400 0.072 0.000 2.400 10 K HA 0.324 4.644 4.320 0.000 0.000 0.246 10 K C -2.724 173.915 176.600 0.065 0.000 0.995 10 K CA -2.322 53.998 56.287 0.055 0.000 0.840 10 K CB 1.918 34.439 32.500 0.034 0.000 1.293 10 K HN -0.193 nan 8.250 nan 0.000 0.445 11 P HA 0.194 nan 4.420 nan 0.000 0.274 11 P C -1.159 176.166 177.300 0.041 0.000 1.246 11 P CA -0.237 62.886 63.100 0.037 0.000 0.795 11 P CB 0.954 32.659 31.700 0.009 0.000 1.006 12 K N 0.076 120.502 120.400 0.044 0.000 2.522 12 K HA 0.581 4.901 4.320 0.000 0.000 0.275 12 K C -0.847 175.790 176.600 0.062 0.000 1.006 12 K CA -0.896 55.427 56.287 0.060 0.000 0.890 12 K CB 1.627 34.183 32.500 0.092 0.000 1.475 12 K HN 0.328 nan 8.250 nan 0.000 0.441 13 L N 2.227 123.515 121.223 0.110 0.000 2.317 13 L HA 0.499 4.839 4.340 0.000 0.000 0.281 13 L C -0.763 176.292 176.870 0.308 0.000 1.024 13 L CA -0.897 54.052 54.840 0.181 0.000 0.810 13 L CB 1.062 43.215 42.059 0.157 0.000 1.240 13 L HN 0.335 nan 8.230 nan 0.000 0.427 14 L N 3.700 125.121 121.223 0.330 0.000 2.283 14 L HA 0.313 4.653 4.340 0.000 0.000 0.281 14 L C -0.952 176.238 176.870 0.533 0.000 1.033 14 L CA -0.514 54.532 54.840 0.344 0.000 0.848 14 L CB 0.790 42.872 42.059 0.037 0.000 1.226 14 L HN 0.458 nan 8.230 nan 0.000 0.429 15 Y N 3.721 124.210 120.300 0.314 0.000 2.425 15 Y HA 0.190 4.740 4.550 0.000 0.000 0.347 15 Y C 0.300 176.194 175.900 -0.011 0.000 0.976 15 Y CA -0.417 57.671 58.100 -0.020 0.000 1.190 15 Y CB 0.903 39.221 38.460 -0.236 0.000 1.136 15 Y HN 0.596 nan 8.280 nan 0.000 0.517 16 C N 5.787 124.751 119.300 -0.560 0.000 2.601 16 C HA 0.127 4.587 4.460 0.000 0.000 0.409 16 C C 1.986 176.458 174.990 -0.864 0.000 1.293 16 C CA 0.495 58.972 59.018 -0.902 0.000 2.101 16 C CB -0.336 26.933 27.740 -0.784 0.000 2.639 16 C HN 1.035 nan 8.230 nan 0.000 0.592 17 T N 1.942 116.124 114.554 -0.620 0.000 3.025 17 T HA -0.039 4.311 4.350 0.000 0.000 0.270 17 T C 0.797 175.279 174.700 -0.364 0.000 1.126 17 T CA 1.315 63.177 62.100 -0.397 0.000 1.105 17 T CB -0.836 67.832 68.868 -0.333 0.000 0.884 17 T HN 0.920 nan 8.240 nan 0.000 0.522 21 H N -0.900 117.811 119.070 -0.598 0.000 2.821 21 H HA 0.669 5.225 4.556 0.000 0.000 0.373 21 H C -1.173 173.946 175.328 -0.349 0.000 1.165 21 H CA -0.711 55.150 56.048 -0.311 0.000 1.154 21 H CB 1.581 31.275 29.762 -0.114 0.000 1.765 21 H HN 0.021 nan 8.280 nan 0.000 0.549 22 F N 1.237 121.316 119.950 0.213 0.000 2.394 22 F HA 0.183 4.711 4.527 0.000 0.000 0.340 22 F C 0.151 176.055 175.800 0.172 0.000 1.105 22 F CA -0.765 57.372 58.000 0.228 0.000 1.124 22 F CB 0.685 39.818 39.000 0.222 0.000 1.145 22 F HN 0.268 nan 8.300 nan 0.000 0.505 23 L N 4.657 126.084 121.223 0.340 0.000 2.455 23 L HA 0.246 4.586 4.340 0.000 0.000 0.272 23 L C -0.083 176.869 176.870 0.136 0.000 1.174 23 L CA 0.343 55.291 54.840 0.180 0.000 0.869 23 L CB 0.098 42.176 42.059 0.031 0.000 1.130 23 L HN 0.684 nan 8.230 nan 0.000 0.474 24 R N 5.227 125.783 120.500 0.094 0.000 2.621 24 R HA 0.662 5.002 4.340 0.000 0.000 0.292 24 R C -1.484 174.834 176.300 0.030 0.000 0.969 24 R CA -0.655 55.493 56.100 0.081 0.000 0.887 24 R CB 1.146 31.510 30.300 0.107 0.000 1.180 24 R HN 0.751 nan 8.270 nan 0.000 0.450 25 I N 6.162 126.748 120.570 0.027 0.000 2.411 25 I HA 0.262 4.432 4.170 0.000 0.000 0.284 25 I C -0.350 175.735 176.117 -0.054 0.000 1.012 25 I CA -0.668 60.625 61.300 -0.012 0.000 1.119 25 I CB 1.582 39.569 38.000 -0.022 0.000 1.261 25 I HN 0.448 nan 8.210 nan 0.000 0.448 26 L N 7.459 128.613 121.223 -0.116 0.000 2.421 26 L HA 0.328 4.668 4.340 0.000 0.000 0.263 26 L C -1.370 175.372 176.870 -0.214 0.000 1.122 26 L CA -1.468 53.206 54.840 -0.276 0.000 0.804 26 L CB 0.652 42.594 42.059 -0.196 0.000 1.150 26 L HN 0.289 nan 8.230 nan 0.000 0.457 27 P HA -0.202 nan 4.420 nan 0.000 0.216 27 P C 0.636 177.900 177.300 -0.061 0.000 1.153 27 P CA 1.294 64.318 63.100 -0.126 0.000 0.858 27 P CB 0.018 31.651 31.700 -0.111 0.000 0.789 28 D N -2.021 118.343 120.400 -0.061 0.000 2.363 28 D HA 0.034 4.674 4.640 0.000 0.000 0.226 28 D C 1.404 177.706 176.300 0.002 0.000 1.020 28 D CA 0.867 54.854 54.000 -0.023 0.000 0.892 28 D CB -0.889 39.896 40.800 -0.024 0.000 0.900 28 D HN 0.282 nan 8.370 nan 0.000 0.531 29 G N -0.736 108.065 108.800 0.001 0.000 2.194 29 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 29 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 29 G C 0.437 175.370 174.900 0.055 0.000 0.987 29 G CA 0.164 45.293 45.100 0.050 0.000 0.635 29 G HN 0.453 nan 8.290 nan 0.000 0.520 30 T N 1.125 115.688 114.554 0.015 0.000 2.916 30 T HA 0.443 4.793 4.350 0.000 0.000 0.303 30 T C 0.342 175.046 174.700 0.007 0.000 1.025 30 T CA 0.396 62.505 62.100 0.014 0.000 1.142 30 T CB 1.922 70.783 68.868 -0.011 0.000 0.947 30 T HN 0.498 nan 8.240 nan 0.000 0.544 31 V N 5.582 125.509 119.914 0.022 0.000 2.409 31 V HA 0.532 4.652 4.120 0.000 0.000 0.291 31 V C -0.176 175.918 176.094 0.001 0.000 1.020 31 V CA -0.675 61.631 62.300 0.009 0.000 0.848 31 V CB 1.540 33.372 31.823 0.014 0.000 0.990 31 V HN 1.076 nan 8.190 nan 0.000 0.430 32 D N 3.469 123.869 120.400 -0.001 0.000 3.236 32 D HA 0.627 5.267 4.640 0.000 0.000 0.325 32 D C -0.203 176.099 176.300 0.004 0.000 1.352 32 D CA -0.291 53.699 54.000 -0.017 0.000 0.979 32 D CB 1.588 42.370 40.800 -0.029 0.000 1.410 32 D HN 0.662 nan 8.370 nan 0.000 0.588 33 G N -1.691 107.088 108.800 -0.035 0.000 2.563 33 G HA2 0.550 4.510 3.960 0.000 0.000 0.302 33 G HA3 0.550 4.510 3.960 0.000 0.000 0.302 33 G C -1.373 173.605 174.900 0.130 0.000 1.301 33 G CA -0.508 44.614 45.100 0.036 0.000 0.965 33 G HN 0.532 nan 8.290 nan 0.000 0.480 34 T N -0.634 114.123 114.554 0.337 0.000 2.909 34 T HA 0.423 4.773 4.350 0.000 0.000 0.299 34 T C 0.789 175.755 174.700 0.443 0.000 1.073 34 T CA -0.659 61.678 62.100 0.395 0.000 0.999 34 T CB 1.668 70.688 68.868 0.254 0.000 1.098 34 T HN 0.409 nan 8.240 nan 0.000 0.477 35 R N 1.109 121.788 120.500 0.298 0.000 2.246 35 R HA 0.109 4.449 4.340 0.000 0.000 0.199 35 R C -0.125 176.354 176.300 0.299 0.000 0.984 35 R CA 0.059 56.267 56.100 0.180 0.000 1.015 35 R CB 0.076 30.372 30.300 -0.007 0.000 0.930 35 R HN 0.554 nan 8.270 nan 0.000 0.475 36 D N 1.299 121.843 120.400 0.240 0.000 2.344 36 D HA -0.025 4.615 4.640 0.000 0.000 0.253 36 D C 0.992 177.347 176.300 0.092 0.000 1.255 36 D CA 0.074 54.165 54.000 0.152 0.000 0.894 36 D CB 0.676 41.534 40.800 0.097 0.000 1.067 36 D HN -0.174 nan 8.370 nan 0.000 0.492 37 R N 2.367 122.890 120.500 0.040 0.000 2.237 37 R HA -0.087 4.253 4.340 0.000 0.000 0.219 37 R C 1.145 177.319 176.300 -0.211 0.000 1.080 37 R CA 0.885 56.836 56.100 -0.249 0.000 0.995 37 R CB -0.158 30.056 30.300 -0.144 0.000 0.875 37 R HN 0.523 nan 8.270 nan 0.000 0.462 38 S N -0.413 115.231 115.700 -0.093 0.000 2.631 38 S HA 0.006 4.476 4.470 0.000 0.000 0.217 38 S C 0.410 174.962 174.600 -0.080 0.000 0.958 38 S CA -0.502 57.648 58.200 -0.083 0.000 0.920 38 S CB -0.030 63.144 63.200 -0.044 0.000 0.776 38 S HN 0.130 nan 8.310 nan 0.000 0.517 39 D N 1.593 121.948 120.400 -0.076 0.000 2.424 39 D HA 0.027 4.667 4.640 0.000 0.000 0.244 39 D C 0.350 176.580 176.300 -0.117 0.000 1.134 39 D CA 0.092 54.065 54.000 -0.045 0.000 0.881 39 D CB 0.800 41.614 40.800 0.023 0.000 1.191 39 D HN 0.218 nan 8.370 nan 0.000 0.445 40 Q N 2.219 121.899 119.800 -0.199 0.000 2.365 40 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 40 Q C 0.094 175.805 176.000 -0.483 0.000 0.929 40 Q CA 0.413 56.014 55.803 -0.338 0.000 0.948 40 Q CB 0.048 28.552 28.738 -0.389 0.000 1.043 40 Q HN 0.562 nan 8.270 nan 0.000 0.505 41 H N -0.779 118.271 119.070 -0.033 0.000 2.662 41 H HA 0.202 4.759 4.556 0.000 0.000 0.268 41 H C 1.391 176.704 175.328 -0.026 0.000 1.152 41 H CA -0.054 55.977 56.048 -0.028 0.000 1.072 41 H CB 0.372 30.125 29.762 -0.014 0.000 1.660 41 H HN 0.176 nan 8.280 nan 0.000 0.584 42 I N -2.484 118.098 120.570 0.020 0.000 4.057 42 I HA 0.224 4.394 4.170 0.000 0.000 0.334 42 I C -0.288 175.815 176.117 -0.024 0.000 1.308 42 I CA -0.347 60.961 61.300 0.014 0.000 1.125 42 I CB 0.385 38.370 38.000 -0.025 0.000 1.034 42 I HN -0.137 nan 8.210 nan 0.000 0.401 43 Q N 3.059 122.827 119.800 -0.053 0.000 2.296 43 Q HA 0.574 4.914 4.340 0.000 0.000 0.263 43 Q C -0.973 175.005 176.000 -0.036 0.000 1.026 43 Q CA 0.688 56.460 55.803 -0.051 0.000 0.912 43 Q CB 1.189 29.887 28.738 -0.067 0.000 1.198 43 Q HN 0.451 nan 8.270 nan 0.000 0.407 44 L N 2.074 123.282 121.223 -0.025 0.000 2.365 44 L HA 0.490 4.831 4.340 0.000 0.000 0.273 44 L C -0.403 176.458 176.870 -0.015 0.000 1.000 44 L CA -1.209 53.609 54.840 -0.037 0.000 0.819 44 L CB 1.883 43.908 42.059 -0.057 0.000 1.284 44 L HN 0.398 nan 8.230 nan 0.000 0.418 45 Q N 2.839 122.625 119.800 -0.023 0.000 2.347 45 Q HA 0.554 4.894 4.340 0.000 0.000 0.262 45 Q C -1.417 174.601 176.000 0.031 0.000 0.980 45 Q CA -0.297 55.514 55.803 0.013 0.000 0.867 45 Q CB 1.408 30.145 28.738 -0.002 0.000 1.242 45 Q HN 0.451 nan 8.270 nan 0.000 0.453 46 L N 2.458 123.723 121.223 0.070 0.000 2.357 46 L HA 0.719 5.059 4.340 0.000 0.000 0.273 46 L C -0.237 176.587 176.870 -0.076 0.000 1.080 46 L CA 0.104 54.960 54.840 0.028 0.000 0.803 46 L CB 1.794 43.919 42.059 0.110 0.000 1.174 46 L HN 0.856 nan 8.230 nan 0.000 0.443 47 S N 0.708 116.282 115.700 -0.210 0.000 2.541 47 S HA 0.915 5.385 4.470 0.000 0.000 0.271 47 S C -0.910 173.466 174.600 -0.374 0.000 1.133 47 S CA -0.772 57.276 58.200 -0.254 0.000 0.876 47 S CB 1.623 64.856 63.200 0.054 0.000 1.105 47 S HN 0.782 nan 8.310 nan 0.000 0.470 48 A N 0.909 123.494 122.820 -0.392 0.000 2.306 48 A HA 0.753 5.073 4.320 0.000 0.000 0.314 48 A C 0.735 178.282 177.584 -0.062 0.000 1.164 48 A CA -0.432 51.458 52.037 -0.244 0.000 0.822 48 A CB 1.069 20.005 19.000 -0.107 0.000 1.130 48 A HN 1.002 nan 8.150 nan 0.000 0.496 49 E N 1.287 121.426 120.200 -0.102 0.000 2.057 49 E HA 0.168 4.518 4.350 0.000 0.000 0.191 49 E C 0.425 177.025 176.600 -0.001 0.000 0.959 49 E CA 1.436 57.817 56.400 -0.032 0.000 0.828 49 E CB 0.231 29.841 29.700 -0.150 0.000 0.800 49 E HN 0.564 nan 8.360 nan 0.000 0.460 50 S N -0.670 115.023 115.700 -0.012 0.000 2.677 50 S HA 0.498 4.968 4.470 0.000 0.000 0.304 50 S C -1.034 173.614 174.600 0.080 0.000 1.108 50 S CA -0.741 57.482 58.200 0.038 0.000 0.944 50 S CB 1.838 65.057 63.200 0.032 0.000 1.127 50 S HN 0.103 nan 8.310 nan 0.000 0.511 51 V N 2.145 122.144 119.914 0.141 0.000 2.557 51 V HA 0.315 4.435 4.120 0.000 0.000 0.301 51 V C 1.508 177.735 176.094 0.220 0.000 1.026 51 V CA 1.468 63.891 62.300 0.205 0.000 1.137 51 V CB -0.435 31.567 31.823 0.298 0.000 0.917 51 V HN 1.320 nan 8.190 nan 0.000 0.484 52 G N 3.728 112.585 108.800 0.094 0.000 2.179 52 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 52 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 52 G C 0.004 174.931 174.900 0.045 0.000 0.977 52 G CA 0.248 45.342 45.100 -0.010 0.000 0.641 52 G HN 0.709 nan 8.290 nan 0.000 0.533 53 E N 0.022 120.241 120.200 0.032 0.000 2.171 53 E HA 0.576 4.926 4.350 0.000 0.000 0.271 53 E C 0.095 176.618 176.600 -0.128 0.000 0.916 53 E CA -0.412 55.962 56.400 -0.043 0.000 0.774 53 E CB 2.619 32.264 29.700 -0.093 0.000 1.128 53 E HN 0.781 nan 8.360 nan 0.000 0.403 54 V N 0.102 119.944 119.914 -0.120 0.000 3.040 54 V HA 0.567 4.687 4.120 0.000 0.000 0.312 54 V C -1.354 174.611 176.094 -0.215 0.000 1.115 54 V CA -0.887 61.302 62.300 -0.186 0.000 0.998 54 V CB 1.174 32.968 31.823 -0.048 0.000 1.042 54 V HN 0.510 nan 8.190 nan 0.000 0.433 55 Y N 1.639 121.953 120.300 0.023 0.000 2.457 55 Y HA 0.772 5.322 4.550 0.000 0.000 0.333 55 Y C 0.154 176.112 175.900 0.096 0.000 1.119 55 Y CA -1.182 56.984 58.100 0.111 0.000 1.143 55 Y CB 1.941 40.468 38.460 0.113 0.000 1.230 55 Y HN 0.577 nan 8.280 nan 0.000 0.469 56 I N 3.161 123.906 120.570 0.291 0.000 2.439 56 I HA 0.326 4.496 4.170 0.000 0.000 0.283 56 I C -0.648 175.507 176.117 0.063 0.000 1.023 56 I CA -0.695 60.639 61.300 0.057 0.000 1.100 56 I CB 1.370 39.271 38.000 -0.164 0.000 1.238 56 I HN 0.413 nan 8.210 nan 0.000 0.445 57 K N 4.228 124.608 120.400 -0.034 0.000 2.207 57 K HA 0.431 4.752 4.320 0.000 0.000 0.255 57 K C -0.238 176.247 176.600 -0.193 0.000 0.941 57 K CA -0.467 55.671 56.287 -0.248 0.000 0.825 57 K CB 1.934 34.139 32.500 -0.492 0.000 1.119 57 K HN 0.501 nan 8.250 nan 0.000 0.430 58 S N 2.043 117.619 115.700 -0.207 0.000 2.465 58 S HA -0.005 4.465 4.470 0.000 0.000 0.280 58 S C 1.152 175.678 174.600 -0.122 0.000 1.232 58 S CA -0.147 57.984 58.200 -0.116 0.000 1.066 58 S CB 0.375 63.530 63.200 -0.075 0.000 0.929 58 S HN 0.726 nan 8.310 nan 0.000 0.494 59 T N 1.859 116.362 114.554 -0.085 0.000 3.035 59 T HA 0.007 4.357 4.350 0.000 0.000 0.268 59 T C 1.308 175.972 174.700 -0.061 0.000 1.109 59 T CA 0.963 63.018 62.100 -0.076 0.000 1.119 59 T CB -0.149 68.685 68.868 -0.056 0.000 0.900 59 T HN 0.637 nan 8.240 nan 0.000 0.503 60 E N 1.925 122.098 120.200 -0.045 0.000 2.140 60 E HA -0.013 4.337 4.350 0.000 0.000 0.191 60 E C 2.178 178.781 176.600 0.005 0.000 0.973 60 E CA 1.438 57.822 56.400 -0.027 0.000 0.829 60 E CB -0.151 29.526 29.700 -0.038 0.000 0.781 60 E HN 0.682 nan 8.360 nan 0.000 0.466 61 T N -4.447 110.112 114.554 0.009 0.000 2.985 61 T HA 0.342 4.692 4.350 0.000 0.000 0.254 61 T C 1.530 176.197 174.700 -0.054 0.000 1.021 61 T CA 0.492 62.592 62.100 -0.000 0.000 0.957 61 T CB 0.573 69.453 68.868 0.019 0.000 1.047 61 T HN 0.286 nan 8.240 nan 0.000 0.511 62 G N 1.421 110.154 108.800 -0.113 0.000 2.184 62 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 62 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 62 G C -0.041 174.680 174.900 -0.297 0.000 0.975 62 G CA 0.295 45.277 45.100 -0.196 0.000 0.642 62 G HN 0.705 nan 8.290 nan 0.000 0.536 63 Q N -0.834 118.847 119.800 -0.198 0.000 2.417 63 Q HA 0.555 4.896 4.340 0.000 0.000 0.241 63 Q C -0.501 175.330 176.000 -0.281 0.000 1.008 63 Q CA -0.108 55.609 55.803 -0.143 0.000 0.901 63 Q CB 0.629 29.343 28.738 -0.040 0.000 1.259 63 Q HN 0.438 nan 8.270 nan 0.000 0.489 64 Y N 0.342 120.618 120.300 -0.040 0.000 2.387 64 Y HA 0.286 4.836 4.550 0.000 0.000 0.336 64 Y C -0.170 175.697 175.900 -0.054 0.000 1.067 64 Y CA -1.017 57.063 58.100 -0.032 0.000 1.114 64 Y CB 1.037 39.480 38.460 -0.029 0.000 1.208 64 Y HN 0.488 nan 8.280 nan 0.000 0.458 65 L N 3.113 124.411 121.223 0.124 0.000 2.453 65 L HA 0.583 4.923 4.340 0.000 0.000 0.272 65 L C -0.263 176.690 176.870 0.138 0.000 1.182 65 L CA 0.356 55.218 54.840 0.036 0.000 0.858 65 L CB -0.161 41.855 42.059 -0.071 0.000 1.120 65 L HN 0.732 nan 8.230 nan 0.000 0.474 66 A N 6.190 128.964 122.820 -0.076 0.000 2.566 66 A HA 0.766 5.086 4.320 0.000 0.000 0.292 66 A C -1.185 176.412 177.584 0.022 0.000 1.112 66 A CA -0.696 51.261 52.037 -0.134 0.000 0.707 66 A CB 1.467 20.015 19.000 -0.753 0.000 1.302 66 A HN 0.774 nan 8.150 nan 0.000 0.409 67 M N 2.252 121.988 119.600 0.227 0.000 2.204 67 M HA 0.406 4.886 4.480 0.000 0.000 0.293 67 M C -1.257 175.317 176.300 0.457 0.000 0.994 67 M CA -0.596 54.930 55.300 0.377 0.000 0.925 67 M CB 1.341 34.212 32.600 0.452 0.000 1.577 67 M HN 0.961 nan 8.290 nan 0.000 0.439 68 D N 2.180 122.869 120.400 0.483 0.000 2.447 68 D HA 0.171 4.811 4.640 0.000 0.000 0.265 68 D C 1.050 177.545 176.300 0.324 0.000 1.250 68 D CA 0.028 54.259 54.000 0.385 0.000 1.046 68 D CB 0.289 41.196 40.800 0.178 0.000 1.095 68 D HN 0.683 nan 8.370 nan 0.000 0.555 69 T N -4.054 110.667 114.554 0.278 0.000 3.098 69 T HA -0.099 4.251 4.350 0.000 0.000 0.266 69 T C 0.683 175.506 174.700 0.205 0.000 1.145 69 T CA 0.724 62.978 62.100 0.256 0.000 1.092 69 T CB -0.255 68.748 68.868 0.226 0.000 0.908 69 T HN 0.336 nan 8.240 nan 0.000 0.526 70 D N 0.806 121.260 120.400 0.090 0.000 2.349 70 D HA 0.235 4.875 4.640 0.000 0.000 0.214 70 D C 1.644 177.752 176.300 -0.319 0.000 1.063 70 D CA 0.767 54.747 54.000 -0.034 0.000 0.847 70 D CB 0.345 41.123 40.800 -0.037 0.000 0.933 70 D HN 0.608 nan 8.370 nan 0.000 0.513 71 G N 0.807 109.423 108.800 -0.307 0.000 2.157 71 G HA2 -0.211 3.749 3.960 0.000 0.000 0.239 71 G HA3 -0.211 3.749 3.960 0.000 0.000 0.239 71 G C 0.138 174.913 174.900 -0.210 0.000 0.982 71 G CA -0.338 44.413 45.100 -0.581 0.000 0.650 71 G HN 0.184 nan 8.290 nan 0.000 0.527 72 L N 0.945 122.137 121.223 -0.052 0.000 2.334 72 L HA 0.553 4.893 4.340 0.000 0.000 0.277 72 L C 1.212 178.184 176.870 0.171 0.000 1.075 72 L CA -0.440 54.417 54.840 0.027 0.000 0.804 72 L CB 1.090 43.160 42.059 0.018 0.000 1.174 72 L HN 0.103 nan 8.230 nan 0.000 0.438 73 L N 4.264 125.572 121.223 0.141 0.000 2.395 73 L HA 0.371 4.711 4.340 0.000 0.000 0.269 73 L C -0.571 176.452 176.870 0.255 0.000 1.133 73 L CA -0.446 54.497 54.840 0.172 0.000 0.812 73 L CB 0.713 42.814 42.059 0.069 0.000 1.125 73 L HN 0.571 nan 8.230 nan 0.000 0.452 74 Y N -0.379 119.965 120.300 0.072 0.000 2.641 74 Y HA 0.671 5.222 4.550 0.000 0.000 0.333 74 Y C -0.380 175.562 175.900 0.070 0.000 1.174 74 Y CA -1.457 56.675 58.100 0.054 0.000 1.057 74 Y CB 0.979 39.469 38.460 0.051 0.000 1.322 74 Y HN 0.491 nan 8.280 nan 0.000 0.457 75 G N 1.192 110.055 108.800 0.105 0.000 2.325 75 G HA2 0.446 4.406 3.960 0.000 0.000 0.298 75 G HA3 0.446 4.406 3.960 0.000 0.000 0.298 75 G C -0.972 173.983 174.900 0.092 0.000 1.134 75 G CA -0.411 44.697 45.100 0.014 0.000 0.876 75 G HN 0.739 nan 8.290 nan 0.000 0.452 76 S N 1.152 116.853 115.700 0.000 0.000 2.565 76 S HA 0.251 4.721 4.470 0.000 0.000 0.290 76 S C 1.131 175.829 174.600 0.163 0.000 1.150 76 S CA -0.685 57.590 58.200 0.123 0.000 1.058 76 S CB 1.463 64.682 63.200 0.031 0.000 1.032 76 S HN 0.528 nan 8.310 nan 0.000 0.510 77 Q N 1.561 121.455 119.800 0.156 0.000 2.230 77 Q HA 0.045 4.385 4.340 0.000 0.000 0.202 77 Q C 0.887 176.984 176.000 0.163 0.000 0.963 77 Q CA 0.943 56.824 55.803 0.130 0.000 0.866 77 Q CB -0.342 28.451 28.738 0.092 0.000 0.931 77 Q HN 0.882 nan 8.270 nan 0.000 0.452 78 T N -1.516 113.114 114.554 0.127 0.000 2.916 78 T HA 0.504 4.854 4.350 0.000 0.000 0.292 78 T C -2.808 171.774 174.700 -0.196 0.000 1.055 78 T CA -2.217 59.892 62.100 0.015 0.000 1.009 78 T CB 2.814 71.666 68.868 -0.026 0.000 1.118 78 T HN -0.158 nan 8.240 nan 0.000 0.497 79 P HA 0.283 nan 4.420 nan 0.000 0.245 79 P C -1.131 175.902 177.300 -0.446 0.000 1.740 79 P CA -0.363 62.121 63.100 -1.027 0.000 1.125 79 P CB -0.174 30.359 31.700 -1.944 0.000 1.747 80 N N 1.163 119.758 118.700 -0.176 0.000 2.879 80 N HA 0.121 4.861 4.740 0.000 0.000 0.329 80 N C 1.205 176.715 175.510 0.001 0.000 1.337 80 N CA -0.878 52.136 53.050 -0.060 0.000 0.844 80 N CB 0.177 38.645 38.487 -0.031 0.000 1.236 80 N HN 0.183 nan 8.380 nan 0.000 0.601 81 E N -0.899 119.288 120.200 -0.023 0.000 2.265 81 E HA -0.216 4.134 4.350 0.000 0.000 0.196 81 E C 0.516 177.051 176.600 -0.108 0.000 0.996 81 E CA 1.193 57.555 56.400 -0.064 0.000 0.832 81 E CB -0.350 29.306 29.700 -0.073 0.000 0.756 81 E HN 0.644 nan 8.360 nan 0.000 0.491 82 E N -0.208 119.960 120.200 -0.054 0.000 2.481 82 E HA -0.022 4.328 4.350 0.000 0.000 0.195 82 E C 1.019 177.527 176.600 -0.155 0.000 1.047 82 E CA 0.503 56.874 56.400 -0.049 0.000 0.867 82 E CB 0.222 29.991 29.700 0.114 0.000 0.858 82 E HN 0.406 nan 8.360 nan 0.000 0.513 83 C N 0.733 119.960 119.300 -0.123 0.000 2.855 83 C HA 0.303 4.763 4.460 0.000 0.000 0.279 83 C C 0.891 175.776 174.990 -0.175 0.000 1.270 83 C CA -0.554 58.443 59.018 -0.035 0.000 1.702 83 C CB -0.737 27.090 27.740 0.144 0.000 1.949 83 C HN 0.213 nan 8.230 nan 0.000 0.618 84 L N 1.212 122.162 121.223 -0.455 0.000 2.292 84 L HA 0.526 4.866 4.340 0.000 0.000 0.284 84 L C -0.781 175.651 176.870 -0.730 0.000 1.065 84 L CA 0.086 54.612 54.840 -0.523 0.000 0.806 84 L CB 0.865 42.678 42.059 -0.409 0.000 1.175 84 L HN 0.158 nan 8.230 nan 0.000 0.431 85 F N 2.879 122.773 119.950 -0.093 0.000 2.551 85 F HA 0.440 4.967 4.527 0.000 0.000 0.316 85 F C -0.217 175.600 175.800 0.028 0.000 1.089 85 F CA -0.707 57.304 58.000 0.019 0.000 0.915 85 F CB 1.717 40.793 39.000 0.127 0.000 1.186 85 F HN 0.142 nan 8.300 nan 0.000 0.456 86 L N 2.521 123.864 121.223 0.201 0.000 2.295 86 L HA 0.274 4.614 4.340 0.000 0.000 0.288 86 L C 0.155 177.083 176.870 0.096 0.000 1.079 86 L CA -0.156 54.750 54.840 0.110 0.000 0.830 86 L CB 0.578 42.678 42.059 0.068 0.000 1.200 86 L HN 0.645 nan 8.230 nan 0.000 0.438 87 E N 5.345 125.581 120.200 0.060 0.000 2.152 87 E HA 0.256 4.606 4.350 0.000 0.000 0.285 87 E C -0.726 175.789 176.600 -0.141 0.000 1.043 87 E CA -0.615 55.715 56.400 -0.117 0.000 0.839 87 E CB 0.592 30.340 29.700 0.079 0.000 1.069 87 E HN 0.434 nan 8.360 nan 0.000 0.399 88 R N 3.178 123.569 120.500 -0.181 0.000 2.837 88 R HA 0.399 4.740 4.340 0.000 0.000 0.271 88 R C -0.762 175.513 176.300 -0.041 0.000 0.993 88 R CA -1.137 54.918 56.100 -0.075 0.000 0.931 88 R CB 1.058 31.380 30.300 0.036 0.000 1.206 88 R HN 0.513 nan 8.270 nan 0.000 0.474 89 L N 1.150 122.373 121.223 -0.000 0.000 2.418 89 L HA 0.355 4.696 4.340 0.000 0.000 0.265 89 L C -0.291 176.644 176.870 0.108 0.000 1.143 89 L CA 0.198 55.062 54.840 0.040 0.000 0.809 89 L CB 0.777 42.851 42.059 0.025 0.000 1.124 89 L HN 0.610 nan 8.230 nan 0.000 0.456 90 E N 2.145 122.438 120.200 0.154 0.000 2.292 90 E HA 0.330 4.680 4.350 0.000 0.000 0.272 90 E C -0.855 175.888 176.600 0.238 0.000 0.881 90 E CA -0.260 56.264 56.400 0.208 0.000 0.754 90 E CB 1.079 30.926 29.700 0.245 0.000 1.201 90 E HN 0.602 nan 8.360 nan 0.000 0.425 91 E N 2.875 123.187 120.200 0.186 0.000 2.539 91 E HA -0.333 4.018 4.350 0.000 0.000 0.253 91 E C -0.623 176.049 176.600 0.120 0.000 1.145 91 E CA 0.757 57.262 56.400 0.174 0.000 0.738 91 E CB -1.723 28.157 29.700 0.299 0.000 1.308 91 E HN 0.811 nan 8.360 nan 0.000 0.409 92 N N -1.868 116.886 118.700 0.090 0.000 2.693 92 N HA -0.278 4.462 4.740 0.000 0.000 0.249 92 N C 0.357 175.909 175.510 0.070 0.000 1.119 92 N CA 1.692 54.775 53.050 0.055 0.000 0.717 92 N CB -0.797 37.703 38.487 0.023 0.000 1.071 92 N HN 0.620 nan 8.380 nan 0.000 0.555 93 H N -2.383 116.626 119.070 -0.101 0.000 2.129 93 H HA 0.235 4.791 4.556 0.000 0.000 0.165 93 H C -0.501 174.681 175.328 -0.244 0.000 0.928 93 H CA 0.303 56.197 56.048 -0.257 0.000 0.904 93 H CB 0.218 29.662 29.762 -0.530 0.000 0.940 93 H HN 0.156 nan 8.280 nan 0.000 0.394 94 Y N 1.245 121.498 120.300 -0.078 0.000 2.326 94 Y HA 0.381 4.931 4.550 0.000 0.000 0.324 94 Y C 0.234 176.111 175.900 -0.038 0.000 1.291 94 Y CA -0.558 57.458 58.100 -0.141 0.000 1.348 94 Y CB 0.431 38.841 38.460 -0.084 0.000 1.294 94 Y HN 0.158 nan 8.280 nan 0.000 0.525 95 N N 0.245 119.058 118.700 0.188 0.000 2.421 95 N HA 0.440 5.180 4.740 0.000 0.000 0.285 95 N C -0.812 174.740 175.510 0.069 0.000 1.027 95 N CA -0.582 52.509 53.050 0.070 0.000 0.918 95 N CB 1.348 39.916 38.487 0.136 0.000 1.152 95 N HN 0.657 nan 8.380 nan 0.000 0.485 96 T N -1.379 113.086 114.554 -0.148 0.000 2.916 96 T HA 0.612 4.962 4.350 0.000 0.000 0.292 96 T C -1.234 173.208 174.700 -0.430 0.000 1.055 96 T CA -0.653 61.443 62.100 -0.006 0.000 1.009 96 T CB 0.903 69.906 68.868 0.226 0.000 1.118 96 T HN 0.273 nan 8.240 nan 0.000 0.497 97 Y N 0.569 121.025 120.300 0.260 0.000 2.327 97 Y HA 0.555 5.105 4.550 0.000 0.000 0.325 97 Y C -0.170 175.860 175.900 0.217 0.000 0.999 97 Y CA -1.140 57.048 58.100 0.147 0.000 1.195 97 Y CB 1.225 39.599 38.460 -0.142 0.000 1.132 97 Y HN 0.589 nan 8.280 nan 0.000 0.455 98 I N 2.304 123.008 120.570 0.224 0.000 2.353 98 I HA 0.198 4.368 4.170 0.000 0.000 0.293 98 I C 0.473 176.741 176.117 0.252 0.000 0.992 98 I CA -0.719 60.598 61.300 0.028 0.000 1.268 98 I CB 1.537 39.396 38.000 -0.234 0.000 1.387 98 I HN 0.548 nan 8.210 nan 0.000 0.478 99 S N 5.962 121.829 115.700 0.280 0.000 2.546 99 S HA -0.045 4.425 4.470 0.000 0.000 0.290 99 S C 1.220 175.765 174.600 -0.092 0.000 1.262 99 S CA -0.031 58.224 58.200 0.091 0.000 1.083 99 S CB 0.347 63.721 63.200 0.290 0.000 0.859 99 S HN 0.763 nan 8.310 nan 0.000 0.495 100 K N 4.504 124.757 120.400 -0.244 0.000 2.057 100 K HA -0.119 4.201 4.320 0.000 0.000 0.206 100 K C 2.097 178.556 176.600 -0.234 0.000 1.050 100 K CA 1.516 57.684 56.287 -0.198 0.000 0.935 100 K CB -0.219 32.150 32.500 -0.218 0.000 0.715 100 K HN 0.737 nan 8.250 nan 0.000 0.439 101 K N -0.353 119.856 120.400 -0.318 0.000 2.147 101 K HA -0.149 4.172 4.320 0.000 0.000 0.205 101 K C 0.593 176.807 176.600 -0.644 0.000 1.049 101 K CA 1.320 57.327 56.287 -0.467 0.000 0.936 101 K CB 0.067 32.235 32.500 -0.552 0.000 0.722 101 K HN 0.343 nan 8.250 nan 0.000 0.446 102 H N -1.026 117.921 119.070 -0.205 0.000 2.467 102 H HA 0.260 4.816 4.556 0.000 0.000 0.275 102 H C 0.834 175.959 175.328 -0.339 0.000 1.131 102 H CA 0.338 56.156 56.048 -0.383 0.000 0.989 102 H CB 0.920 30.329 29.762 -0.588 0.000 1.696 102 H HN 0.252 nan 8.280 nan 0.000 0.574 103 A N 1.448 124.167 122.820 -0.169 0.000 2.019 103 A HA -0.176 4.144 4.320 0.000 0.000 0.219 103 A C 2.268 179.772 177.584 -0.133 0.000 1.164 103 A CA 1.420 53.376 52.037 -0.135 0.000 0.644 103 A CB 0.017 18.956 19.000 -0.100 0.000 0.805 103 A HN 0.381 nan 8.150 nan 0.000 0.449 104 E N 0.992 121.101 120.200 -0.152 0.000 2.347 104 E HA -0.151 4.199 4.350 0.000 0.000 0.196 104 E C 1.000 177.527 176.600 -0.123 0.000 1.008 104 E CA 1.295 57.627 56.400 -0.114 0.000 0.852 104 E CB -0.391 29.242 29.700 -0.111 0.000 0.783 104 E HN 0.676 nan 8.360 nan 0.000 0.505 105 K N 0.644 120.902 120.400 -0.237 0.000 2.358 105 K HA 0.177 4.497 4.320 0.000 0.000 0.197 105 K C -0.316 176.265 176.600 -0.031 0.000 1.025 105 K CA 0.012 56.161 56.287 -0.229 0.000 1.104 105 K CB -0.082 32.002 32.500 -0.694 0.000 0.855 105 K HN 0.088 nan 8.250 nan 0.000 0.531 106 N N 0.942 119.600 118.700 -0.070 0.000 2.714 106 N HA -0.159 4.582 4.740 0.000 0.000 0.253 106 N C -1.403 174.126 175.510 0.032 0.000 1.024 106 N CA -0.040 52.938 53.050 -0.120 0.000 0.726 106 N CB -0.472 38.062 38.487 0.078 0.000 0.908 106 N HN 0.237 nan 8.380 nan 0.000 0.542 107 W N 1.202 122.382 121.300 -0.200 0.000 2.342 107 W HA 0.433 5.093 4.660 0.000 0.000 0.310 107 W C 0.189 176.638 176.519 -0.116 0.000 1.128 107 W CA -0.382 56.933 57.345 -0.050 0.000 1.322 107 W CB -0.330 29.147 29.460 0.027 0.000 1.251 107 W HN 0.020 nan 8.180 nan 0.000 0.439 108 F N 1.551 121.634 119.950 0.222 0.000 2.440 108 F HA 0.451 4.978 4.527 0.000 0.000 0.328 108 F C 0.522 176.413 175.800 0.152 0.000 1.070 108 F CA -1.230 56.869 58.000 0.165 0.000 1.011 108 F CB 0.506 39.537 39.000 0.053 0.000 1.226 108 F HN -0.273 nan 8.300 nan 0.000 0.491 109 V N 1.514 121.644 119.914 0.360 0.000 2.555 109 V HA 0.615 4.736 4.120 0.000 0.000 0.286 109 V C 0.399 176.686 176.094 0.321 0.000 1.044 109 V CA 0.046 62.449 62.300 0.172 0.000 1.026 109 V CB 0.540 32.289 31.823 -0.123 0.000 0.981 109 V HN 0.899 nan 8.190 nan 0.000 0.480 110 G N 4.331 113.264 108.800 0.222 0.000 2.720 110 G HA2 0.671 4.631 3.960 0.000 0.000 0.295 110 G HA3 0.671 4.631 3.960 0.000 0.000 0.295 110 G C -1.799 173.145 174.900 0.073 0.000 1.437 110 G CA -0.706 44.492 45.100 0.163 0.000 0.886 110 G HN 0.573 nan 8.290 nan 0.000 0.509 111 L N 0.940 122.146 121.223 -0.030 0.000 2.385 111 L HA 0.499 4.839 4.340 0.000 0.000 0.273 111 L C 0.238 177.022 176.870 -0.143 0.000 0.990 111 L CA -0.959 53.835 54.840 -0.077 0.000 0.821 111 L CB 2.490 44.514 42.059 -0.060 0.000 1.279 111 L HN 0.410 nan 8.230 nan 0.000 0.412 112 K N 1.463 121.781 120.400 -0.136 0.000 2.138 112 K HA 0.225 4.545 4.320 0.000 0.000 0.251 112 K C 0.613 177.139 176.600 -0.124 0.000 1.015 112 K CA -0.517 55.692 56.287 -0.129 0.000 0.917 112 K CB 1.109 33.542 32.500 -0.111 0.000 1.021 112 K HN 0.441 nan 8.250 nan 0.000 0.485 113 K N 0.985 121.338 120.400 -0.079 0.000 2.209 113 K HA -0.165 4.155 4.320 0.000 0.000 0.204 113 K C 1.260 177.882 176.600 0.036 0.000 1.048 113 K CA 1.725 58.008 56.287 -0.007 0.000 0.940 113 K CB -0.193 32.295 32.500 -0.019 0.000 0.729 113 K HN 0.525 nan 8.250 nan 0.000 0.451 114 N N -0.375 118.291 118.700 -0.058 0.000 2.521 114 N HA -0.014 4.726 4.740 0.000 0.000 0.188 114 N C 0.975 176.345 175.510 -0.233 0.000 1.146 114 N CA 0.932 53.942 53.050 -0.068 0.000 0.893 114 N CB 0.412 38.864 38.487 -0.059 0.000 0.975 114 N HN 0.205 nan 8.380 nan 0.000 0.451 115 G N -0.896 107.591 108.800 -0.523 0.000 2.175 115 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 115 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 115 G C 0.143 174.827 174.900 -0.360 0.000 0.982 115 G CA 0.369 44.961 45.100 -0.846 0.000 0.641 115 G HN 0.864 nan 8.290 nan 0.000 0.527 116 S N -0.303 115.266 115.700 -0.219 0.000 2.652 116 S HA 0.617 5.088 4.470 0.000 0.000 0.270 116 S C 1.058 175.594 174.600 -0.108 0.000 1.243 116 S CA -0.112 58.011 58.200 -0.128 0.000 0.999 116 S CB 1.551 64.695 63.200 -0.092 0.000 0.973 116 S HN 1.779 nan 8.310 nan 0.000 0.544 117 C N 1.606 120.865 119.300 -0.068 0.000 2.604 117 C HA 0.552 5.012 4.460 0.000 0.000 0.396 117 C C 0.205 175.161 174.990 -0.055 0.000 1.282 117 C CA -0.984 58.007 59.018 -0.045 0.000 2.292 117 C CB -0.663 27.066 27.740 -0.018 0.000 2.633 117 C HN 0.863 nan 8.230 nan 0.000 0.620 118 K N 2.235 122.605 120.400 -0.050 0.000 2.118 118 K HA 0.373 4.693 4.320 0.000 0.000 0.267 118 K C 0.057 176.609 176.600 -0.079 0.000 0.991 118 K CA -0.247 55.998 56.287 -0.070 0.000 0.916 118 K CB 0.928 33.383 32.500 -0.076 0.000 1.041 118 K HN 0.723 nan 8.250 nan 0.000 0.455 119 R N 0.540 120.967 120.500 -0.121 0.000 2.390 119 R HA 0.064 4.404 4.340 0.000 0.000 0.291 119 R C 1.483 177.606 176.300 -0.295 0.000 1.070 119 R CA -0.109 55.872 56.100 -0.198 0.000 1.014 119 R CB 0.781 30.950 30.300 -0.218 0.000 1.007 119 R HN 0.912 nan 8.270 nan 0.000 0.466 120 G N 3.941 112.466 108.800 -0.460 0.000 2.556 120 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 120 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 120 G C -1.010 173.346 174.900 -0.907 0.000 1.156 120 G CA 0.692 45.386 45.100 -0.676 0.000 0.766 120 G HN 0.483 nan 8.290 nan 0.000 0.583 121 P HA -0.003 nan 4.420 nan 0.000 0.225 121 P C 1.534 178.770 177.300 -0.107 0.000 1.148 121 P CA 0.707 63.555 63.100 -0.420 0.000 0.779 121 P CB 0.208 31.730 31.700 -0.296 0.000 0.780 122 R N -1.001 119.414 120.500 -0.141 0.000 2.334 122 R HA 0.175 4.515 4.340 0.000 0.000 0.216 122 R C 0.860 177.148 176.300 -0.020 0.000 0.905 122 R CA 0.393 56.470 56.100 -0.039 0.000 1.064 122 R CB -1.246 29.011 30.300 -0.071 0.000 1.046 122 R HN 0.271 nan 8.270 nan 0.000 0.508 123 T N -0.353 114.201 114.554 0.001 0.000 2.934 123 T HA 0.583 4.933 4.350 0.000 0.000 0.283 123 T C -0.268 174.513 174.700 0.134 0.000 1.005 123 T CA -0.605 61.487 62.100 -0.014 0.000 1.041 123 T CB 1.526 70.475 68.868 0.135 0.000 1.042 123 T HN 0.508 nan 8.240 nan 0.000 0.505 124 H N -2.069 116.993 119.070 -0.014 0.000 3.043 124 H HA 0.381 4.937 4.556 0.000 0.000 0.317 124 H C -1.884 173.321 175.328 -0.205 0.000 1.321 124 H CA -1.243 54.821 56.048 0.026 0.000 1.243 124 H CB -0.552 29.273 29.762 0.105 0.000 1.924 124 H HN 0.563 nan 8.280 nan 0.000 0.527 125 Y N 1.239 121.618 120.300 0.132 0.000 2.805 125 Y HA 0.267 4.818 4.550 0.000 0.000 0.337 125 Y C 2.012 177.974 175.900 0.102 0.000 1.252 125 Y CA 2.594 60.688 58.100 -0.010 0.000 1.515 125 Y CB 0.330 38.866 38.460 0.127 0.000 1.305 125 Y HN 1.213 nan 8.280 nan 0.000 0.600 126 G N 1.293 110.181 108.800 0.146 0.000 2.232 126 G HA2 -0.217 3.743 3.960 0.000 0.000 0.226 126 G HA3 -0.217 3.743 3.960 0.000 0.000 0.226 126 G C 0.023 174.902 174.900 -0.035 0.000 0.996 126 G CA -0.235 44.922 45.100 0.095 0.000 0.626 126 G HN 0.547 nan 8.290 nan 0.000 0.509 127 Q N 0.169 119.849 119.800 -0.200 0.000 2.259 127 Q HA 0.521 4.861 4.340 0.000 0.000 0.246 127 Q C 0.864 176.679 176.000 -0.308 0.000 0.920 127 Q CA -0.715 54.910 55.803 -0.296 0.000 0.895 127 Q CB 1.106 29.558 28.738 -0.476 0.000 1.220 127 Q HN 0.006 nan 8.270 nan 0.000 0.439 128 K N 1.026 121.258 120.400 -0.282 0.000 2.228 128 K HA -0.015 4.305 4.320 0.000 0.000 0.202 128 K C 1.657 178.020 176.600 -0.394 0.000 1.051 128 K CA 0.819 56.904 56.287 -0.336 0.000 0.960 128 K CB -0.196 32.146 32.500 -0.264 0.000 0.743 128 K HN 0.690 nan 8.250 nan 0.000 0.458 129 A N 1.844 124.458 122.820 -0.344 0.000 2.076 129 A HA -0.119 4.202 4.320 0.000 0.000 0.220 129 A C 1.970 179.326 177.584 -0.380 0.000 1.160 129 A CA 1.253 53.085 52.037 -0.341 0.000 0.653 129 A CB -0.701 18.148 19.000 -0.252 0.000 0.801 129 A HN 0.454 nan 8.150 nan 0.000 0.455 130 I N -3.375 116.965 120.570 -0.383 0.000 3.793 130 I HA 0.313 4.484 4.170 0.000 0.000 0.315 130 I C -0.227 175.737 176.117 -0.253 0.000 1.275 130 I CA -0.189 60.949 61.300 -0.270 0.000 1.214 130 I CB -0.055 37.624 38.000 -0.535 0.000 1.018 130 I HN -0.019 nan 8.210 nan 0.000 0.439 131 L N 1.993 122.921 121.223 -0.492 0.000 2.276 131 L HA 0.469 4.809 4.340 0.000 0.000 0.286 131 L C -1.015 175.508 176.870 -0.578 0.000 1.061 131 L CA -0.264 54.305 54.840 -0.452 0.000 0.807 131 L CB 0.827 42.431 42.059 -0.758 0.000 1.177 131 L HN 0.005 nan 8.230 nan 0.000 0.429 132 F N 3.426 123.392 119.950 0.027 0.000 2.532 132 F HA 0.563 5.090 4.527 0.000 0.000 0.321 132 F C -0.171 175.725 175.800 0.160 0.000 1.089 132 F CA -0.610 57.449 58.000 0.098 0.000 0.926 132 F CB 1.866 40.983 39.000 0.194 0.000 1.168 132 F HN 0.186 nan 8.300 nan 0.000 0.459 133 L N 5.284 126.706 121.223 0.331 0.000 2.318 133 L HA 0.424 4.765 4.340 0.000 0.000 0.277 133 L C -2.417 174.620 176.870 0.278 0.000 1.008 133 L CA -2.011 52.972 54.840 0.239 0.000 0.846 133 L CB 1.659 43.851 42.059 0.221 0.000 1.220 133 L HN 0.292 nan 8.230 nan 0.000 0.423 134 P HA 0.244 nan 4.420 nan 0.000 0.271 134 P C -1.052 176.356 177.300 0.180 0.000 1.216 134 P CA -0.088 63.143 63.100 0.219 0.000 0.776 134 P CB 1.451 33.260 31.700 0.181 0.000 0.881 135 L N 3.876 125.215 121.223 0.193 0.000 2.388 135 L HA 0.506 4.846 4.340 0.000 0.000 0.264 135 L C -2.257 174.675 176.870 0.104 0.000 0.998 135 L CA -2.761 52.168 54.840 0.148 0.000 0.817 135 L CB 2.667 44.844 42.059 0.196 0.000 1.338 135 L HN 0.207 nan 8.230 nan 0.000 0.414 136 P HA 0.100 nan 4.420 nan 0.000 0.272 136 P C -0.394 176.917 177.300 0.018 0.000 1.223 136 P CA -0.215 62.908 63.100 0.039 0.000 0.784 136 P CB 1.209 32.925 31.700 0.027 0.000 0.923 137 V N 0.000 119.915 119.914 0.002 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 137 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556