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 1ry7_1_A DATA FIRST_RESID 5 DATA SEQUENCE EITTFTALTE KFNLPPGNYK KPKLLYCSNG GHFLRILPDG TVDGTRDRSD DATA SEQUENCE QHIQLQLSAE SVGEVYIKST ETGQYLAMDT DGLLYGSQTP NEECLFLERL DATA SEQUENCE EENHYNTYIS KKHAEKNWFV GLKKNGSCKR GPRTHYGQKA ILFLPLPVSS DATA SEQUENCE D 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.590 176.600 -0.017 0.000 1.382 5 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 5 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 6 I N 0.824 121.387 120.570 -0.012 0.000 3.524 6 I HA 0.765 4.935 4.170 0.000 0.000 0.239 6 I C 1.303 177.410 176.117 -0.016 0.000 1.291 6 I CA 0.832 62.125 61.300 -0.010 0.000 1.048 6 I CB 1.038 39.037 38.000 -0.002 0.000 1.528 6 I HN 0.939 nan 8.210 nan 0.000 0.814 7 T N -0.248 114.299 114.554 -0.013 0.000 2.617 7 T HA 0.305 4.655 4.350 0.000 0.000 0.258 7 T C -0.796 173.901 174.700 -0.005 0.000 2.080 7 T CA 0.122 62.211 62.100 -0.017 0.000 0.956 7 T CB 0.098 68.942 68.868 -0.041 0.000 2.249 7 T HN 1.120 nan 8.240 nan 0.000 0.417 8 T N -0.820 113.733 114.554 -0.001 0.000 2.647 8 T HA 0.790 5.141 4.350 0.000 0.000 0.295 8 T C -0.242 174.477 174.700 0.032 0.000 1.126 8 T CA -0.738 61.398 62.100 0.060 0.000 1.040 8 T CB 0.553 69.488 68.868 0.112 0.000 1.472 8 T HN 0.407 nan 8.240 nan 0.000 0.500 9 F N 1.177 121.128 119.950 0.002 0.000 2.098 9 F HA 0.398 4.925 4.527 0.000 0.000 0.215 9 F C 2.494 178.296 175.800 0.005 0.000 0.812 9 F CA 0.843 58.845 58.000 0.004 0.000 1.147 9 F CB -0.931 38.072 39.000 0.005 0.000 2.069 9 F HN 1.001 nan 8.300 nan 0.000 0.613 10 T N -0.181 114.526 114.554 0.255 0.000 13.727 10 T HA -0.373 3.978 4.350 0.000 0.000 0.419 10 T C 0.303 175.053 174.700 0.083 0.000 1.441 10 T CA 1.367 63.546 62.100 0.131 0.000 2.346 10 T CB -1.784 67.143 68.868 0.098 0.000 2.783 10 T HN 0.847 nan 8.240 nan 0.000 0.468 11 A N 1.618 124.470 122.820 0.054 0.000 2.639 11 A HA 0.548 4.868 4.320 0.000 0.000 0.295 11 A C 0.875 178.459 177.584 0.000 0.000 1.443 11 A CA 0.998 53.047 52.037 0.019 0.000 1.117 11 A CB -0.527 18.474 19.000 0.002 0.000 1.098 11 A HN 1.158 nan 8.150 nan 0.000 0.552 12 L N 1.788 123.008 121.223 -0.005 0.000 3.148 12 L HA -0.065 4.275 4.340 0.000 0.000 0.392 12 L C 1.417 178.275 176.870 -0.020 0.000 1.028 12 L CA 1.820 56.633 54.840 -0.045 0.000 1.794 12 L CB -0.412 41.577 42.059 -0.117 0.000 2.507 12 L HN 0.617 nan 8.230 nan 0.000 0.517 13 T N -3.626 110.942 114.554 0.023 0.000 2.975 13 T HA 0.350 4.700 4.350 0.000 0.000 0.261 13 T C 0.731 175.464 174.700 0.055 0.000 0.984 13 T CA -0.008 62.120 62.100 0.047 0.000 0.911 13 T CB 0.278 69.200 68.868 0.090 0.000 1.127 13 T HN 0.237 nan 8.240 nan 0.000 0.514 14 E N 1.406 121.639 120.200 0.056 0.000 2.468 14 E HA 0.080 4.430 4.350 0.000 0.000 0.263 14 E C 0.512 177.158 176.600 0.077 0.000 1.192 14 E CA 0.270 56.711 56.400 0.069 0.000 1.016 14 E CB 0.413 30.149 29.700 0.059 0.000 0.980 14 E HN 0.239 nan 8.360 nan 0.000 0.467 15 K N 0.583 121.051 120.400 0.114 0.000 2.477 15 K HA 0.164 4.484 4.320 0.000 0.000 0.208 15 K C -0.768 175.974 176.600 0.236 0.000 1.117 15 K CA -0.130 56.234 56.287 0.128 0.000 1.039 15 K CB 0.852 33.410 32.500 0.097 0.000 0.937 15 K HN 0.304 nan 8.250 nan 0.000 0.570 16 F N 1.829 121.789 119.950 0.018 0.000 2.639 16 F HA 0.131 4.658 4.527 0.000 0.000 0.320 16 F C -1.039 174.772 175.800 0.019 0.000 1.128 16 F CA -1.290 56.721 58.000 0.019 0.000 1.037 16 F CB 0.970 39.983 39.000 0.021 0.000 1.288 16 F HN -0.010 nan 8.300 nan 0.000 0.463 17 N N 4.634 123.085 118.700 -0.415 0.000 2.320 17 N HA 0.327 5.067 4.740 0.000 0.000 0.237 17 N C -1.417 173.841 175.510 -0.419 0.000 1.129 17 N CA -0.059 52.807 53.050 -0.306 0.000 0.854 17 N CB 0.394 38.765 38.487 -0.193 0.000 1.083 17 N HN 0.183 nan 8.380 nan 0.000 0.504 18 L N 0.468 121.263 121.223 -0.714 0.000 2.409 18 L HA 0.579 4.919 4.340 0.000 0.000 0.262 18 L C -2.477 174.371 176.870 -0.037 0.000 0.992 18 L CA -2.192 52.394 54.840 -0.423 0.000 0.817 18 L CB 1.844 43.582 42.059 -0.535 0.000 1.350 18 L HN 0.025 nan 8.230 nan 0.000 0.411 19 P HA 0.126 nan 4.420 nan 0.000 0.261 19 P C -2.560 174.867 177.300 0.211 0.000 1.203 19 P CA -0.691 62.478 63.100 0.115 0.000 0.767 19 P CB -0.179 31.555 31.700 0.057 0.000 0.785 20 P HA 0.065 nan 4.420 nan 0.000 0.275 20 P C 0.814 178.081 177.300 -0.056 0.000 1.228 20 P CA 0.344 63.520 63.100 0.125 0.000 0.786 20 P CB 0.410 32.140 31.700 0.050 0.000 0.927 21 G N 3.227 111.915 108.800 -0.188 0.000 2.296 21 G HA2 -0.328 3.632 3.960 0.000 0.000 0.282 21 G HA3 -0.328 3.632 3.960 0.000 0.000 0.282 21 G C 0.945 175.435 174.900 -0.685 0.000 1.014 21 G CA 0.565 45.287 45.100 -0.629 0.000 0.812 21 G HN 0.802 nan 8.290 nan 0.000 0.508 22 N N 0.192 118.679 118.700 -0.355 0.000 2.519 22 N HA -0.139 4.601 4.740 0.000 0.000 0.186 22 N C 1.717 177.156 175.510 -0.118 0.000 1.062 22 N CA 1.785 54.742 53.050 -0.155 0.000 0.910 22 N CB -0.493 37.999 38.487 0.008 0.000 0.958 22 N HN 0.817 nan 8.380 nan 0.000 0.445 23 Y N -0.573 119.771 120.300 0.072 0.000 2.523 23 Y HA 0.402 4.952 4.550 0.000 0.000 0.279 23 Y C 1.908 177.851 175.900 0.071 0.000 1.139 23 Y CA -0.394 57.749 58.100 0.072 0.000 1.296 23 Y CB -0.161 38.339 38.460 0.068 0.000 1.045 23 Y HN -0.109 nan 8.280 nan 0.000 0.538 24 K N 1.321 121.617 120.400 -0.172 0.000 2.167 24 K HA 0.051 4.371 4.320 0.000 0.000 0.203 24 K C 1.237 177.847 176.600 0.017 0.000 1.052 24 K CA 0.875 57.154 56.287 -0.013 0.000 0.956 24 K CB -0.113 32.313 32.500 -0.123 0.000 0.735 24 K HN 0.325 nan 8.250 nan 0.000 0.451 25 K N 3.079 123.470 120.400 -0.015 0.000 2.258 25 K HA 0.136 4.457 4.320 0.000 0.000 0.264 25 K C -2.462 174.172 176.600 0.057 0.000 1.007 25 K CA -1.434 54.863 56.287 0.017 0.000 0.941 25 K CB -0.592 31.911 32.500 0.005 0.000 0.966 25 K HN -0.014 nan 8.250 nan 0.000 0.480 26 P HA 0.428 nan 4.420 nan 0.000 0.285 26 P C -1.289 176.062 177.300 0.086 0.000 1.269 26 P CA -0.424 62.724 63.100 0.080 0.000 0.844 26 P CB 1.164 32.907 31.700 0.071 0.000 1.094 27 K N 0.549 121.012 120.400 0.105 0.000 2.499 27 K HA 0.629 4.949 4.320 0.000 0.000 0.277 27 K C -0.909 175.778 176.600 0.146 0.000 1.025 27 K CA -1.112 55.248 56.287 0.121 0.000 0.900 27 K CB 0.922 33.498 32.500 0.126 0.000 1.494 27 K HN 0.217 nan 8.250 nan 0.000 0.442 28 L N 1.132 122.464 121.223 0.182 0.000 2.343 28 L HA 0.416 4.756 4.340 0.000 0.000 0.275 28 L C -0.181 176.803 176.870 0.189 0.000 1.056 28 L CA -1.084 53.900 54.840 0.240 0.000 0.804 28 L CB 0.969 43.282 42.059 0.424 0.000 1.203 28 L HN 0.453 nan 8.230 nan 0.000 0.440 29 L N 2.966 124.291 121.223 0.170 0.000 2.494 29 L HA 0.280 4.620 4.340 0.000 0.000 0.251 29 L C -0.075 176.754 176.870 -0.069 0.000 1.119 29 L CA -0.501 54.434 54.840 0.158 0.000 1.026 29 L CB 0.151 42.366 42.059 0.260 0.000 1.370 29 L HN 0.523 nan 8.230 nan 0.000 0.426 30 Y N 1.596 121.704 120.300 -0.320 0.000 2.492 30 Y HA -0.166 4.384 4.550 -0.001 0.000 0.355 30 Y C 0.446 175.868 175.900 -0.798 0.000 1.259 30 Y CA 0.730 58.481 58.100 -0.582 0.000 1.489 30 Y CB 0.576 38.763 38.460 -0.454 0.000 1.338 30 Y HN 0.480 nan 8.280 nan 0.000 0.702 31 C N 3.222 121.910 119.300 -1.021 0.000 2.892 31 C HA 0.291 4.751 4.460 0.000 0.000 0.360 31 C C 0.976 175.642 174.990 -0.540 0.000 1.054 31 C CA -0.160 58.288 59.018 -0.951 0.000 1.326 31 C CB -0.532 26.551 27.740 -1.096 0.000 1.806 31 C HN 0.940 nan 8.230 nan 0.000 0.490 32 S N 3.266 118.802 115.700 -0.273 0.000 2.444 32 S HA -0.216 4.254 4.470 0.000 0.000 0.244 32 S C 1.736 176.241 174.600 -0.158 0.000 1.025 32 S CA 2.373 60.439 58.200 -0.223 0.000 0.995 32 S CB -0.288 62.571 63.200 -0.568 0.000 0.781 32 S HN 0.915 nan 8.310 nan 0.000 0.496 33 N N 1.118 119.713 118.700 -0.175 0.000 2.048 33 N HA 0.013 4.753 4.740 0.000 0.000 0.193 33 N C 1.482 176.946 175.510 -0.075 0.000 1.061 33 N CA 1.738 54.722 53.050 -0.110 0.000 0.849 33 N CB -0.920 37.504 38.487 -0.104 0.000 1.044 33 N HN 0.301 nan 8.380 nan 0.000 0.429 34 G N -2.298 106.470 108.800 -0.054 0.000 2.908 34 G HA2 0.363 4.323 3.960 0.000 0.000 0.188 34 G HA3 0.363 4.323 3.960 0.000 0.000 0.188 34 G C 0.526 175.365 174.900 -0.101 0.000 1.903 34 G CA 0.494 45.670 45.100 0.127 0.000 0.883 34 G HN 0.560 nan 8.290 nan 0.000 0.515 35 G N -1.548 107.099 108.800 -0.255 0.000 4.490 35 G HA2 0.291 4.251 3.960 0.000 0.000 0.233 35 G HA3 0.291 4.251 3.960 0.000 0.000 0.233 35 G C -0.205 174.305 174.900 -0.649 0.000 1.027 35 G CA -0.297 44.484 45.100 -0.531 0.000 0.829 35 G HN 0.518 nan 8.290 nan 0.000 0.343 36 H N -0.124 118.634 119.070 -0.519 0.000 2.671 36 H HA 0.566 5.123 4.556 0.001 0.000 0.372 36 H C -0.743 174.308 175.328 -0.461 0.000 1.227 36 H CA -0.341 55.543 56.048 -0.274 0.000 1.426 36 H CB 0.556 30.205 29.762 -0.188 0.000 1.480 36 H HN 0.097 nan 8.280 nan 0.000 0.611 37 F N 0.899 120.807 119.950 -0.069 0.000 2.382 37 F HA 0.176 4.702 4.527 -0.002 0.000 0.361 37 F C -0.093 175.699 175.800 -0.014 0.000 1.109 37 F CA -1.126 56.847 58.000 -0.045 0.000 1.031 37 F CB 0.838 39.849 39.000 0.017 0.000 1.234 37 F HN 0.265 nan 8.300 nan 0.000 0.445 38 L N 4.540 125.804 121.223 0.068 0.000 2.714 38 L HA -0.084 4.256 4.340 0.000 0.000 0.301 38 L C 0.152 177.114 176.870 0.152 0.000 1.248 38 L CA 1.001 55.913 54.840 0.120 0.000 0.885 38 L CB 0.077 42.258 42.059 0.204 0.000 1.143 38 L HN 0.726 nan 8.230 nan 0.000 0.500 39 R N 5.499 126.076 120.500 0.128 0.000 2.532 39 R HA 0.518 4.858 4.340 0.000 0.000 0.297 39 R C -1.193 175.171 176.300 0.106 0.000 0.984 39 R CA -0.682 55.497 56.100 0.131 0.000 0.884 39 R CB 0.909 31.283 30.300 0.122 0.000 1.182 39 R HN 0.728 nan 8.270 nan 0.000 0.442 40 I N 7.024 127.669 120.570 0.125 0.000 2.417 40 I HA 0.174 4.345 4.170 0.000 0.000 0.283 40 I C 0.089 176.254 176.117 0.080 0.000 1.121 40 I CA -0.639 60.725 61.300 0.107 0.000 1.211 40 I CB 0.683 38.758 38.000 0.124 0.000 1.492 40 I HN 0.485 nan 8.210 nan 0.000 0.522 41 L N 6.346 127.572 121.223 0.004 0.000 2.693 41 L HA -0.109 4.231 4.340 0.000 0.000 0.292 41 L C -1.066 175.747 176.870 -0.096 0.000 1.243 41 L CA -0.689 54.078 54.840 -0.122 0.000 0.903 41 L CB -0.162 41.850 42.059 -0.079 0.000 1.160 41 L HN 0.271 nan 8.230 nan 0.000 0.496 42 P HA -0.269 nan 4.420 nan 0.000 0.219 42 P C 1.102 178.396 177.300 -0.009 0.000 1.158 42 P CA 1.898 64.969 63.100 -0.049 0.000 0.895 42 P CB 0.033 31.686 31.700 -0.078 0.000 0.792 43 D N -1.997 118.384 120.400 -0.030 0.000 2.104 43 D HA -0.092 4.548 4.640 0.000 0.000 0.194 43 D C 1.558 177.868 176.300 0.016 0.000 0.994 43 D CA 2.100 56.096 54.000 -0.007 0.000 0.830 43 D CB -0.908 39.883 40.800 -0.014 0.000 0.959 43 D HN 0.301 nan 8.370 nan 0.000 0.452 44 G N -1.445 107.372 108.800 0.029 0.000 2.935 44 G HA2 -0.104 3.856 3.960 0.000 0.000 0.213 44 G HA3 -0.104 3.856 3.960 0.000 0.000 0.213 44 G C 0.373 175.332 174.900 0.098 0.000 0.984 44 G CA 0.135 45.278 45.100 0.072 0.000 0.790 44 G HN 0.753 nan 8.290 nan 0.000 0.538 45 T N -0.411 114.181 114.554 0.064 0.000 2.882 45 T HA 0.699 5.049 4.350 0.000 0.000 0.287 45 T C 0.133 174.873 174.700 0.067 0.000 1.014 45 T CA -0.333 61.812 62.100 0.075 0.000 1.049 45 T CB 2.544 71.439 68.868 0.045 0.000 1.001 45 T HN 0.683 nan 8.240 nan 0.000 0.525 46 V N 3.114 123.072 119.914 0.074 0.000 2.667 46 V HA 0.710 4.831 4.120 0.000 0.000 0.308 46 V C -0.245 175.877 176.094 0.046 0.000 1.048 46 V CA -0.637 61.701 62.300 0.064 0.000 0.928 46 V CB 1.474 33.338 31.823 0.069 0.000 1.004 46 V HN 1.246 nan 8.190 nan 0.000 0.444 47 D N 1.578 122.005 120.400 0.046 0.000 2.792 47 D HA 0.326 4.966 4.640 0.000 0.000 0.335 47 D C -0.254 176.068 176.300 0.036 0.000 1.353 47 D CA -0.275 53.741 54.000 0.026 0.000 0.839 47 D CB 1.630 42.442 40.800 0.021 0.000 1.396 47 D HN 0.717 nan 8.370 nan 0.000 0.479 48 G N -1.544 107.262 108.800 0.009 0.000 2.531 48 G HA2 0.595 4.555 3.960 0.000 0.000 0.313 48 G HA3 0.595 4.555 3.960 0.000 0.000 0.313 48 G C -0.704 174.358 174.900 0.270 0.000 1.238 48 G CA -0.022 45.131 45.100 0.088 0.000 0.994 48 G HN 0.809 nan 8.290 nan 0.000 0.493 49 T N -2.016 112.759 114.554 0.368 0.000 3.121 49 T HA 0.230 4.580 4.350 0.000 0.000 0.377 49 T C 0.235 175.017 174.700 0.137 0.000 1.820 49 T CA -0.569 61.635 62.100 0.174 0.000 1.098 49 T CB 0.942 69.879 68.868 0.114 0.000 1.681 49 T HN 0.477 nan 8.240 nan 0.000 0.492 50 R N 0.835 121.336 120.500 0.002 0.000 2.282 50 R HA 0.144 4.484 4.340 0.000 0.000 0.195 50 R C 0.036 176.289 176.300 -0.078 0.000 0.909 50 R CA -0.156 55.980 56.100 0.060 0.000 1.039 50 R CB 0.063 30.340 30.300 -0.039 0.000 1.015 50 R HN 0.609 nan 8.270 nan 0.000 0.513 51 D N 2.054 122.386 120.400 -0.113 0.000 2.449 51 D HA -0.105 4.536 4.640 0.000 0.000 0.278 51 D C 0.839 176.935 176.300 -0.340 0.000 1.417 51 D CA 0.247 54.150 54.000 -0.162 0.000 1.192 51 D CB 0.355 41.100 40.800 -0.091 0.000 1.129 51 D HN -0.174 nan 8.370 nan 0.000 0.539 52 R N 1.680 121.935 120.500 -0.409 0.000 2.425 52 R HA -0.093 4.247 4.340 0.000 0.000 0.206 52 R C 1.301 177.411 176.300 -0.316 0.000 1.117 52 R CA 1.129 56.900 56.100 -0.548 0.000 1.098 52 R CB -0.519 29.603 30.300 -0.296 0.000 0.843 52 R HN 0.327 nan 8.270 nan 0.000 0.480 53 S N -2.766 112.800 115.700 -0.224 0.000 2.549 53 S HA 0.070 4.540 4.470 0.000 0.000 0.225 53 S C 0.243 174.783 174.600 -0.100 0.000 1.039 53 S CA -0.448 57.673 58.200 -0.131 0.000 0.942 53 S CB -0.061 63.089 63.200 -0.083 0.000 0.881 53 S HN 0.226 nan 8.310 nan 0.000 0.503 54 D N 2.709 123.047 120.400 -0.104 0.000 2.660 54 D HA 0.072 4.712 4.640 0.000 0.000 0.253 54 D C 1.211 177.511 176.300 -0.000 0.000 1.256 54 D CA 0.929 54.926 54.000 -0.005 0.000 0.914 54 D CB 0.747 41.553 40.800 0.009 0.000 1.137 54 D HN 0.635 nan 8.370 nan 0.000 0.542 55 Q N 3.361 123.148 119.800 -0.021 0.000 2.594 55 Q HA -0.153 4.188 4.340 0.000 0.000 0.219 55 Q C 0.281 175.922 176.000 -0.599 0.000 0.980 55 Q CA 1.293 56.931 55.803 -0.275 0.000 0.962 55 Q CB -0.740 27.795 28.738 -0.337 0.000 0.987 55 Q HN 0.690 nan 8.270 nan 0.000 0.553 56 H N -1.632 117.446 119.070 0.013 0.000 2.676 56 H HA 0.375 4.931 4.556 -0.000 0.000 0.238 56 H C 0.828 176.189 175.328 0.056 0.000 1.276 56 H CA 0.031 56.100 56.048 0.035 0.000 0.983 56 H CB 0.061 29.844 29.762 0.035 0.000 2.000 56 H HN 0.540 nan 8.280 nan 0.000 0.584 57 I N -3.347 117.289 120.570 0.109 0.000 4.403 57 I HA 0.266 4.436 4.170 0.000 0.000 0.331 57 I C -0.183 176.014 176.117 0.134 0.000 1.327 57 I CA -0.286 61.102 61.300 0.148 0.000 1.175 57 I CB 0.531 38.633 38.000 0.169 0.000 1.165 57 I HN -0.124 nan 8.210 nan 0.000 0.413 58 Q N 3.178 123.024 119.800 0.077 0.000 2.489 58 Q HA 0.437 4.777 4.340 0.000 0.000 0.231 58 Q C -0.739 175.310 176.000 0.082 0.000 1.273 58 Q CA 0.555 56.401 55.803 0.071 0.000 0.898 58 Q CB 0.282 29.035 28.738 0.026 0.000 1.545 58 Q HN 0.503 nan 8.270 nan 0.000 0.538 59 L N 1.785 123.070 121.223 0.104 0.000 2.375 59 L HA 0.350 4.690 4.340 0.000 0.000 0.271 59 L C 0.195 177.127 176.870 0.104 0.000 1.107 59 L CA -0.709 54.191 54.840 0.101 0.000 0.806 59 L CB 1.069 43.184 42.059 0.093 0.000 1.146 59 L HN 0.393 nan 8.230 nan 0.000 0.447 60 Q N 2.987 122.854 119.800 0.111 0.000 2.401 60 Q HA 0.467 4.808 4.340 0.000 0.000 0.260 60 Q C -1.389 174.694 176.000 0.138 0.000 1.034 60 Q CA -0.366 55.509 55.803 0.121 0.000 0.737 60 Q CB 1.150 29.959 28.738 0.119 0.000 1.227 60 Q HN 0.405 nan 8.270 nan 0.000 0.488 61 L N 1.854 123.161 121.223 0.140 0.000 2.469 61 L HA 0.805 5.145 4.340 0.000 0.000 0.253 61 L C -0.057 176.912 176.870 0.166 0.000 1.143 61 L CA 0.202 55.131 54.840 0.149 0.000 0.804 61 L CB 1.485 43.635 42.059 0.152 0.000 1.214 61 L HN 0.909 nan 8.230 nan 0.000 0.476 62 S N -0.751 115.044 115.700 0.157 0.000 2.622 62 S HA 0.824 5.294 4.470 0.000 0.000 0.275 62 S C -1.485 173.164 174.600 0.082 0.000 1.112 62 S CA -0.486 57.801 58.200 0.145 0.000 0.837 62 S CB 0.940 64.249 63.200 0.181 0.000 1.082 62 S HN 0.945 nan 8.310 nan 0.000 0.456 63 A N 0.604 123.443 122.820 0.032 0.000 2.353 63 A HA 0.755 5.075 4.320 0.000 0.000 0.299 63 A C 0.276 177.837 177.584 -0.039 0.000 1.089 63 A CA -0.524 51.485 52.037 -0.047 0.000 0.736 63 A CB 1.432 20.397 19.000 -0.058 0.000 1.195 63 A HN 0.905 nan 8.150 nan 0.000 0.447 64 E N 0.825 120.980 120.200 -0.074 0.000 2.442 64 E HA 0.140 4.490 4.350 0.000 0.000 0.195 64 E C -0.267 176.303 176.600 -0.050 0.000 1.030 64 E CA 0.596 56.982 56.400 -0.024 0.000 0.869 64 E CB 0.279 29.981 29.700 0.004 0.000 0.857 64 E HN 0.656 nan 8.360 nan 0.000 0.505 65 S N -0.694 114.957 115.700 -0.082 0.000 2.588 65 S HA 0.216 4.686 4.470 0.000 0.000 0.269 65 S C -0.766 173.786 174.600 -0.080 0.000 1.157 65 S CA -0.911 57.244 58.200 -0.075 0.000 0.824 65 S CB 1.979 65.130 63.200 -0.080 0.000 1.126 65 S HN 0.013 nan 8.310 nan 0.000 0.464 66 V N 1.993 121.866 119.914 -0.069 0.000 2.644 66 V HA 0.379 4.499 4.120 0.000 0.000 0.305 66 V C 1.698 177.751 176.094 -0.067 0.000 1.053 66 V CA 0.992 63.253 62.300 -0.065 0.000 1.186 66 V CB -0.881 30.907 31.823 -0.057 0.000 0.895 66 V HN 1.538 nan 8.190 nan 0.000 0.490 67 G N 3.343 112.107 108.800 -0.060 0.000 2.507 67 G HA2 -0.303 3.657 3.960 0.000 0.000 0.240 67 G HA3 -0.303 3.657 3.960 0.000 0.000 0.240 67 G C 0.155 175.023 174.900 -0.054 0.000 1.119 67 G CA 0.536 45.602 45.100 -0.056 0.000 0.664 67 G HN 0.794 nan 8.290 nan 0.000 0.516 68 E N 0.645 120.795 120.200 -0.084 0.000 2.289 68 E HA 0.496 4.846 4.350 0.000 0.000 0.278 68 E C 0.331 176.845 176.600 -0.144 0.000 1.032 68 E CA 0.239 56.568 56.400 -0.120 0.000 0.854 68 E CB 1.796 31.390 29.700 -0.175 0.000 1.046 68 E HN 1.012 nan 8.360 nan 0.000 0.409 69 V N 0.462 120.307 119.914 -0.115 0.000 3.114 69 V HA 0.486 4.606 4.120 0.000 0.000 0.308 69 V C -1.446 174.563 176.094 -0.142 0.000 1.168 69 V CA -1.068 61.166 62.300 -0.110 0.000 1.015 69 V CB 1.116 32.989 31.823 0.083 0.000 1.050 69 V HN 0.462 nan 8.190 nan 0.000 0.433 70 Y N 1.997 122.299 120.300 0.005 0.000 2.342 70 Y HA 0.767 5.317 4.550 0.000 0.000 0.334 70 Y C 0.306 176.196 175.900 -0.016 0.000 1.067 70 Y CA -1.182 56.874 58.100 -0.073 0.000 1.128 70 Y CB 1.672 39.947 38.460 -0.309 0.000 1.200 70 Y HN 0.575 nan 8.280 nan 0.000 0.464 71 I N 3.779 124.461 120.570 0.186 0.000 2.404 71 I HA 0.481 4.651 4.170 0.000 0.000 0.293 71 I C -0.357 175.840 176.117 0.134 0.000 0.992 71 I CA -0.813 60.526 61.300 0.064 0.000 1.149 71 I CB 1.717 39.637 38.000 -0.134 0.000 1.315 71 I HN 0.470 nan 8.210 nan 0.000 0.446 72 K N 3.536 124.023 120.400 0.145 0.000 2.509 72 K HA 0.544 4.865 4.320 0.000 0.000 0.266 72 K C -1.229 175.460 176.600 0.149 0.000 0.987 72 K CA -0.520 55.891 56.287 0.206 0.000 0.868 72 K CB 2.432 35.114 32.500 0.303 0.000 1.421 72 K HN 0.563 nan 8.250 nan 0.000 0.444 73 S N -0.118 115.665 115.700 0.139 0.000 2.578 73 S HA 0.178 4.648 4.470 0.000 0.000 0.283 73 S C 0.847 175.491 174.600 0.074 0.000 1.195 73 S CA -0.236 58.025 58.200 0.101 0.000 1.050 73 S CB 1.087 64.350 63.200 0.105 0.000 1.012 73 S HN 0.677 nan 8.310 nan 0.000 0.511 74 T N 0.849 115.431 114.554 0.047 0.000 3.100 74 T HA 0.125 4.475 4.350 0.000 0.000 0.253 74 T C 1.209 175.909 174.700 0.000 0.000 1.118 74 T CA 0.571 62.688 62.100 0.029 0.000 1.058 74 T CB -0.038 68.844 68.868 0.023 0.000 0.953 74 T HN 0.582 nan 8.240 nan 0.000 0.515 75 E N 2.220 122.410 120.200 -0.018 0.000 2.057 75 E HA 0.010 4.360 4.350 0.000 0.000 0.190 75 E C 2.157 178.756 176.600 -0.002 0.000 0.969 75 E CA 1.656 58.029 56.400 -0.044 0.000 0.812 75 E CB -0.345 29.268 29.700 -0.144 0.000 0.777 75 E HN 0.640 nan 8.360 nan 0.000 0.455 76 T N -3.357 111.215 114.554 0.030 0.000 3.440 76 T HA 0.442 4.792 4.350 0.000 0.000 0.209 76 T C 1.301 176.001 174.700 0.001 0.000 0.906 76 T CA 0.397 62.516 62.100 0.031 0.000 1.757 76 T CB -0.162 68.744 68.868 0.064 0.000 1.568 76 T HN 0.309 nan 8.240 nan 0.000 0.454 77 G N 0.912 109.710 108.800 -0.003 0.000 3.829 77 G HA2 0.105 4.065 3.960 0.000 0.000 0.226 77 G HA3 0.105 4.065 3.960 0.000 0.000 0.226 77 G C -0.611 174.220 174.900 -0.114 0.000 1.243 77 G CA -0.741 44.316 45.100 -0.072 0.000 1.211 77 G HN 0.605 nan 8.290 nan 0.000 0.641 78 Q N 0.790 120.600 119.800 0.015 0.000 2.337 78 Q HA 0.246 4.586 4.340 0.000 0.000 0.255 78 Q C -0.457 175.669 176.000 0.210 0.000 0.997 78 Q CA -0.466 55.381 55.803 0.073 0.000 0.925 78 Q CB 1.005 29.809 28.738 0.110 0.000 1.212 78 Q HN 0.551 nan 8.270 nan 0.000 0.436 79 Y N 3.197 123.525 120.300 0.047 0.000 2.758 79 Y HA -0.005 4.545 4.550 -0.000 0.000 0.351 79 Y C 0.900 176.857 175.900 0.095 0.000 1.214 79 Y CA -0.677 57.448 58.100 0.041 0.000 1.983 79 Y CB -0.071 38.364 38.460 -0.042 0.000 2.062 79 Y HN 0.607 nan 8.280 nan 0.000 0.416 80 L N 2.338 123.710 121.223 0.248 0.000 3.174 80 L HA -0.185 4.155 4.340 0.000 0.000 0.362 80 L C -0.121 176.841 176.870 0.152 0.000 1.188 80 L CA 0.525 55.466 54.840 0.169 0.000 0.810 80 L CB 0.234 42.373 42.059 0.132 0.000 1.129 80 L HN 0.575 nan 8.230 nan 0.000 0.615 81 A N 6.417 129.160 122.820 -0.129 0.000 2.568 81 A HA 0.752 5.072 4.320 0.000 0.000 0.291 81 A C -1.190 176.084 177.584 -0.517 0.000 1.159 81 A CA -0.661 51.163 52.037 -0.356 0.000 0.679 81 A CB 1.584 20.248 19.000 -0.560 0.000 1.285 81 A HN 0.776 nan 8.150 nan 0.000 0.428 82 M N 2.101 121.496 119.600 -0.342 0.000 2.197 82 M HA 0.395 4.875 4.480 0.000 0.000 0.301 82 M C -1.404 174.988 176.300 0.154 0.000 0.987 82 M CA -0.631 54.649 55.300 -0.033 0.000 0.921 82 M CB 1.300 34.031 32.600 0.217 0.000 1.569 82 M HN 0.926 nan 8.290 nan 0.000 0.431 83 D N 2.958 123.584 120.400 0.377 0.000 2.329 83 D HA 0.156 4.796 4.640 0.000 0.000 0.246 83 D C 0.620 177.177 176.300 0.429 0.000 1.111 83 D CA -0.232 54.065 54.000 0.495 0.000 0.941 83 D CB 0.684 41.767 40.800 0.471 0.000 1.169 83 D HN 0.723 nan 8.370 nan 0.000 0.441 84 T N 0.064 114.860 114.554 0.404 0.000 2.896 84 T HA -0.190 4.160 4.350 0.000 0.000 0.270 84 T C 0.585 175.406 174.700 0.202 0.000 1.104 84 T CA 1.616 63.929 62.100 0.355 0.000 1.115 84 T CB -0.291 68.722 68.868 0.242 0.000 0.843 84 T HN 0.486 nan 8.240 nan 0.000 0.523 85 D N 0.768 121.249 120.400 0.136 0.000 2.271 85 D HA 0.239 4.880 4.640 0.000 0.000 0.206 85 D C 1.715 177.898 176.300 -0.195 0.000 0.967 85 D CA 0.952 54.948 54.000 -0.007 0.000 0.867 85 D CB -0.401 40.405 40.800 0.010 0.000 0.960 85 D HN 0.560 nan 8.370 nan 0.000 0.509 86 G N 0.205 108.953 108.800 -0.086 0.000 2.145 86 G HA2 -0.166 3.794 3.960 0.000 0.000 0.145 86 G HA3 -0.166 3.794 3.960 0.000 0.000 0.145 86 G C -0.249 174.622 174.900 -0.049 0.000 1.017 86 G CA -0.408 44.554 45.100 -0.228 0.000 0.682 86 G HN 0.242 nan 8.290 nan 0.000 0.504 87 L N 1.163 122.429 121.223 0.071 0.000 2.275 87 L HA 0.605 4.945 4.340 0.000 0.000 0.288 87 L C 0.754 177.726 176.870 0.170 0.000 1.046 87 L CA -0.924 53.983 54.840 0.111 0.000 0.805 87 L CB 1.317 43.459 42.059 0.139 0.000 1.193 87 L HN -0.011 nan 8.230 nan 0.000 0.426 88 L N 4.358 125.648 121.223 0.113 0.000 2.281 88 L HA 0.283 4.623 4.340 0.000 0.000 0.285 88 L C 0.044 176.992 176.870 0.129 0.000 1.074 88 L CA -0.287 54.594 54.840 0.067 0.000 0.817 88 L CB 0.097 42.186 42.059 0.050 0.000 1.168 88 L HN 0.613 nan 8.230 nan 0.000 0.434 89 Y N 1.391 121.764 120.300 0.121 0.000 2.915 89 Y HA 0.843 5.393 4.550 0.000 0.000 0.244 89 Y C 0.806 176.771 175.900 0.109 0.000 1.600 89 Y CA -0.707 57.450 58.100 0.094 0.000 1.161 89 Y CB 0.381 38.889 38.460 0.080 0.000 1.151 89 Y HN 0.297 nan 8.280 nan 0.000 0.603 90 G N 0.297 109.438 108.800 0.569 0.000 4.579 90 G HA2 0.253 4.213 3.960 0.000 0.000 0.237 90 G HA3 0.253 4.213 3.960 0.000 0.000 0.237 90 G C -0.839 174.280 174.900 0.365 0.000 2.441 90 G CA -0.167 45.133 45.100 0.333 0.000 0.613 90 G HN 0.586 nan 8.290 nan 0.000 0.284 91 S N -0.628 115.370 115.700 0.496 0.000 2.536 91 S HA -0.078 4.392 4.470 0.000 0.000 0.290 91 S C 1.547 176.251 174.600 0.173 0.000 1.302 91 S CA 0.799 59.209 58.200 0.349 0.000 1.037 91 S CB 0.969 64.387 63.200 0.363 0.000 0.804 91 S HN 0.512 nan 8.310 nan 0.000 0.506 92 Q N 0.830 120.679 119.800 0.081 0.000 2.391 92 Q HA 0.248 4.588 4.340 0.000 0.000 0.211 92 Q C 0.722 176.669 176.000 -0.089 0.000 0.908 92 Q CA 0.643 56.432 55.803 -0.022 0.000 0.920 92 Q CB 0.578 29.304 28.738 -0.020 0.000 1.056 92 Q HN 0.697 nan 8.270 nan 0.000 0.523 93 T N 1.161 115.718 114.554 0.004 0.000 2.885 93 T HA 0.453 4.803 4.350 0.000 0.000 0.285 93 T C -2.826 171.974 174.700 0.166 0.000 1.019 93 T CA -2.836 59.273 62.100 0.016 0.000 1.010 93 T CB 1.180 70.066 68.868 0.031 0.000 1.022 93 T HN -0.145 nan 8.240 nan 0.000 0.466 94 P HA 0.242 nan 4.420 nan 0.000 0.276 94 P C -1.263 176.120 177.300 0.138 0.000 1.264 94 P CA -0.205 63.054 63.100 0.265 0.000 0.769 94 P CB 0.178 31.951 31.700 0.122 0.000 0.840 95 N N 2.376 121.161 118.700 0.142 0.000 2.484 95 N HA 0.031 4.772 4.740 0.000 0.000 0.269 95 N C 0.828 176.379 175.510 0.068 0.000 1.237 95 N CA -0.784 52.328 53.050 0.103 0.000 0.838 95 N CB 1.337 39.881 38.487 0.094 0.000 1.593 95 N HN 0.306 nan 8.380 nan 0.000 0.485 96 E N 0.293 120.506 120.200 0.021 0.000 2.312 96 E HA -0.300 4.050 4.350 0.000 0.000 0.209 96 E C 0.345 176.874 176.600 -0.118 0.000 1.047 96 E CA 1.523 57.890 56.400 -0.055 0.000 0.840 96 E CB -0.236 29.425 29.700 -0.064 0.000 0.738 96 E HN 0.620 nan 8.360 nan 0.000 0.478 97 E N 0.238 120.404 120.200 -0.057 0.000 2.347 97 E HA -0.079 4.271 4.350 0.000 0.000 0.196 97 E C 1.653 178.123 176.600 -0.216 0.000 1.008 97 E CA 1.201 57.548 56.400 -0.088 0.000 0.852 97 E CB 0.135 29.897 29.700 0.103 0.000 0.783 97 E HN 0.612 nan 8.360 nan 0.000 0.505 98 C N -0.294 118.918 119.300 -0.147 0.000 2.760 98 C HA 0.496 4.956 4.460 0.000 0.000 0.293 98 C C 0.709 175.540 174.990 -0.264 0.000 1.383 98 C CA -0.838 58.075 59.018 -0.175 0.000 1.771 98 C CB -1.216 26.570 27.740 0.076 0.000 2.353 98 C HN 0.034 nan 8.230 nan 0.000 0.578 99 L N 2.203 123.148 121.223 -0.463 0.000 2.265 99 L HA 0.596 4.936 4.340 0.000 0.000 0.289 99 L C -0.874 175.608 176.870 -0.647 0.000 1.033 99 L CA -0.096 54.451 54.840 -0.488 0.000 0.814 99 L CB 0.972 42.810 42.059 -0.369 0.000 1.203 99 L HN 0.219 nan 8.230 nan 0.000 0.423 100 F N 3.637 123.514 119.950 -0.121 0.000 2.470 100 F HA 0.501 5.029 4.527 0.001 0.000 0.329 100 F C -0.009 175.773 175.800 -0.030 0.000 1.072 100 F CA -0.681 57.300 58.000 -0.032 0.000 0.989 100 F CB 1.499 40.549 39.000 0.083 0.000 1.193 100 F HN 0.159 nan 8.300 nan 0.000 0.481 101 L N 1.824 123.147 121.223 0.168 0.000 2.265 101 L HA 0.396 4.736 4.340 0.000 0.000 0.289 101 L C -0.209 176.667 176.870 0.010 0.000 1.033 101 L CA -0.442 54.418 54.840 0.034 0.000 0.814 101 L CB 1.311 43.345 42.059 -0.042 0.000 1.203 101 L HN 0.623 nan 8.230 nan 0.000 0.423 102 E N 4.725 124.903 120.200 -0.036 0.000 2.266 102 E HA 0.527 4.877 4.350 0.000 0.000 0.277 102 E C -0.818 175.686 176.600 -0.159 0.000 1.018 102 E CA -0.732 55.546 56.400 -0.204 0.000 0.840 102 E CB 1.404 31.028 29.700 -0.128 0.000 1.082 102 E HN 0.458 nan 8.360 nan 0.000 0.395 103 R N 3.892 124.274 120.500 -0.197 0.000 2.535 103 R HA 0.226 4.566 4.340 0.000 0.000 0.274 103 R C -1.772 174.483 176.300 -0.076 0.000 1.090 103 R CA -0.834 55.206 56.100 -0.099 0.000 0.930 103 R CB 0.944 31.214 30.300 -0.051 0.000 1.223 103 R HN 0.453 nan 8.270 nan 0.000 0.441 104 L N 4.901 126.087 121.223 -0.062 0.000 2.356 104 L HA 0.258 4.598 4.340 0.000 0.000 0.282 104 L C -0.303 176.541 176.870 -0.042 0.000 1.132 104 L CA 0.250 55.053 54.840 -0.060 0.000 0.923 104 L CB 0.383 42.377 42.059 -0.108 0.000 1.278 104 L HN 0.563 nan 8.230 nan 0.000 0.436 105 E N 3.533 123.752 120.200 0.032 0.000 2.413 105 E HA -0.047 4.303 4.350 0.000 0.000 0.263 105 E C 0.807 177.441 176.600 0.056 0.000 1.015 105 E CA -0.055 56.394 56.400 0.083 0.000 0.916 105 E CB 0.649 30.452 29.700 0.172 0.000 0.947 105 E HN 0.564 nan 8.360 nan 0.000 0.440 106 E N 1.661 121.907 120.200 0.076 0.000 2.236 106 E HA -0.265 4.085 4.350 0.000 0.000 0.205 106 E C 0.793 177.502 176.600 0.183 0.000 1.028 106 E CA 1.585 58.051 56.400 0.109 0.000 0.827 106 E CB -0.202 29.552 29.700 0.090 0.000 0.735 106 E HN 0.436 nan 8.360 nan 0.000 0.470 107 N N 0.379 119.134 118.700 0.091 0.000 2.441 107 N HA -0.065 4.675 4.740 0.000 0.000 0.225 107 N C -0.529 174.883 175.510 -0.163 0.000 1.208 107 N CA 0.250 53.273 53.050 -0.045 0.000 0.847 107 N CB -0.359 38.109 38.487 -0.032 0.000 1.121 107 N HN 0.113 nan 8.380 nan 0.000 0.479 108 H N -2.316 116.639 119.070 -0.191 0.000 2.893 108 H HA -0.245 4.311 4.556 0.000 0.000 0.298 108 H C -0.865 174.385 175.328 -0.129 0.000 1.083 108 H CA 0.947 56.896 56.048 -0.164 0.000 1.176 108 H CB -2.203 27.448 29.762 -0.186 0.000 1.339 108 H HN 0.425 nan 8.280 nan 0.000 0.358 109 Y N 0.216 120.586 120.300 0.117 0.000 2.334 109 Y HA 0.328 4.878 4.550 0.000 0.000 0.328 109 Y C 1.014 176.954 175.900 0.066 0.000 1.130 109 Y CA -1.250 56.910 58.100 0.100 0.000 1.163 109 Y CB 0.845 39.367 38.460 0.104 0.000 1.207 109 Y HN 0.087 nan 8.280 nan 0.000 0.471 110 N N 0.241 119.090 118.700 0.249 0.000 2.463 110 N HA 0.590 5.330 4.740 0.000 0.000 0.270 110 N C -0.765 174.756 175.510 0.019 0.000 1.205 110 N CA -0.540 52.542 53.050 0.053 0.000 0.974 110 N CB 1.023 39.492 38.487 -0.030 0.000 1.197 110 N HN 0.592 nan 8.380 nan 0.000 0.504 111 T N -2.333 112.122 114.554 -0.166 0.000 2.933 111 T HA 0.494 4.844 4.350 0.000 0.000 0.305 111 T C -1.489 173.016 174.700 -0.324 0.000 1.092 111 T CA -0.697 61.366 62.100 -0.061 0.000 1.008 111 T CB 0.439 69.443 68.868 0.226 0.000 1.102 111 T HN 0.265 nan 8.240 nan 0.000 0.469 112 Y N 1.386 121.709 120.300 0.038 0.000 2.352 112 Y HA 0.673 5.223 4.550 -0.000 0.000 0.339 112 Y C 0.119 176.035 175.900 0.027 0.000 0.992 112 Y CA -1.320 56.761 58.100 -0.032 0.000 1.100 112 Y CB 1.568 39.832 38.460 -0.326 0.000 1.192 112 Y HN 0.591 nan 8.280 nan 0.000 0.458 113 I N 2.071 122.713 120.570 0.120 0.000 2.389 113 I HA 0.154 4.324 4.170 0.000 0.000 0.288 113 I C 0.118 176.295 176.117 0.101 0.000 0.999 113 I CA -0.785 60.464 61.300 -0.085 0.000 1.129 113 I CB 1.800 39.617 38.000 -0.304 0.000 1.288 113 I HN 0.517 nan 8.210 nan 0.000 0.444 114 S N 6.165 121.957 115.700 0.152 0.000 2.870 114 S HA -0.072 4.398 4.470 0.000 0.000 0.334 114 S C 1.511 176.000 174.600 -0.185 0.000 1.115 114 S CA 0.246 58.448 58.200 0.003 0.000 1.570 114 S CB -0.467 62.823 63.200 0.149 0.000 1.405 114 S HN 0.690 nan 8.310 nan 0.000 0.605 115 K N 4.147 124.408 120.400 -0.232 0.000 2.081 115 K HA -0.317 4.003 4.320 0.000 0.000 0.222 115 K C 2.061 178.499 176.600 -0.270 0.000 1.055 115 K CA 2.343 58.491 56.287 -0.232 0.000 0.954 115 K CB -0.297 32.055 32.500 -0.247 0.000 0.732 115 K HN 0.613 nan 8.250 nan 0.000 0.458 116 K N -0.501 119.684 120.400 -0.358 0.000 2.020 116 K HA -0.192 4.128 4.320 0.000 0.000 0.212 116 K C 1.413 177.722 176.600 -0.485 0.000 1.050 116 K CA 1.915 57.938 56.287 -0.441 0.000 0.929 116 K CB -0.121 32.024 32.500 -0.592 0.000 0.714 116 K HN 0.434 nan 8.250 nan 0.000 0.443 117 H N -0.433 118.464 119.070 -0.288 0.000 2.519 117 H HA 0.223 4.779 4.556 0.000 0.000 0.289 117 H C 1.437 176.464 175.328 -0.502 0.000 1.040 117 H CA 0.429 56.170 56.048 -0.511 0.000 1.165 117 H CB 0.225 29.492 29.762 -0.825 0.000 1.462 117 H HN 0.333 nan 8.280 nan 0.000 0.555 118 A N 1.622 124.288 122.820 -0.258 0.000 1.894 118 A HA -0.385 3.935 4.320 0.000 0.000 0.220 118 A C 2.573 180.012 177.584 -0.242 0.000 1.237 118 A CA 3.195 55.092 52.037 -0.233 0.000 0.660 118 A CB -1.121 17.766 19.000 -0.188 0.000 0.835 118 A HN 0.559 nan 8.150 nan 0.000 0.461 119 E N -0.109 119.959 120.200 -0.219 0.000 2.197 119 E HA -0.331 4.019 4.350 0.000 0.000 0.205 119 E C 1.796 178.276 176.600 -0.199 0.000 1.029 119 E CA 2.288 58.578 56.400 -0.183 0.000 0.828 119 E CB -0.935 28.668 29.700 -0.162 0.000 0.737 119 E HN 0.871 nan 8.360 nan 0.000 0.464 120 K N -1.066 119.122 120.400 -0.354 0.000 2.404 120 K HA 0.204 4.524 4.320 0.000 0.000 0.194 120 K C 0.207 176.719 176.600 -0.147 0.000 1.023 120 K CA 0.279 56.361 56.287 -0.343 0.000 1.094 120 K CB 0.413 32.428 32.500 -0.809 0.000 0.841 120 K HN 0.333 nan 8.250 nan 0.000 0.523 121 N N 0.560 119.151 118.700 -0.182 0.000 2.726 121 N HA -0.134 4.606 4.740 0.000 0.000 0.253 121 N C -1.712 173.861 175.510 0.105 0.000 1.059 121 N CA 0.508 53.505 53.050 -0.088 0.000 0.701 121 N CB -0.785 37.788 38.487 0.143 0.000 0.899 121 N HN 0.255 nan 8.380 nan 0.000 0.548 122 W N 0.945 122.130 121.300 -0.192 0.000 2.335 122 W HA 0.505 5.166 4.660 0.001 0.000 0.307 122 W C 0.435 176.840 176.519 -0.189 0.000 1.117 122 W CA -0.705 56.606 57.345 -0.057 0.000 1.228 122 W CB -0.206 29.272 29.460 0.030 0.000 1.240 122 W HN -0.001 nan 8.180 nan 0.000 0.468 123 F N 0.768 120.875 119.950 0.261 0.000 2.461 123 F HA 0.447 4.974 4.527 0.001 0.000 0.337 123 F C 0.782 176.617 175.800 0.058 0.000 1.079 123 F CA -1.258 56.830 58.000 0.146 0.000 1.032 123 F CB 0.357 39.409 39.000 0.086 0.000 1.327 123 F HN -0.226 nan 8.300 nan 0.000 0.491 124 V N 1.488 121.470 119.914 0.113 0.000 2.615 124 V HA 0.349 4.469 4.120 0.000 0.000 0.308 124 V C 0.632 176.558 176.094 -0.281 0.000 1.257 124 V CA -0.340 61.862 62.300 -0.163 0.000 1.454 124 V CB -0.667 30.848 31.823 -0.513 0.000 1.537 124 V HN 0.849 nan 8.190 nan 0.000 0.566 125 G N 0.711 109.505 108.800 -0.010 0.000 2.535 125 G HA2 0.680 4.641 3.960 0.000 0.000 0.282 125 G HA3 0.680 4.641 3.960 0.000 0.000 0.282 125 G C -0.753 174.266 174.900 0.199 0.000 1.350 125 G CA -0.545 44.634 45.100 0.132 0.000 1.039 125 G HN 0.357 nan 8.290 nan 0.000 0.509 126 L N -0.193 121.126 121.223 0.161 0.000 2.476 126 L HA 0.341 4.681 4.340 0.000 0.000 0.269 126 L C -0.130 176.681 176.870 -0.099 0.000 0.965 126 L CA -0.743 54.095 54.840 -0.004 0.000 0.845 126 L CB 2.400 44.393 42.059 -0.111 0.000 1.259 126 L HN 0.466 nan 8.230 nan 0.000 0.403 127 K N 2.612 122.950 120.400 -0.104 0.000 2.451 127 K HA 0.026 4.346 4.320 0.000 0.000 0.280 127 K C 1.133 177.651 176.600 -0.137 0.000 1.020 127 K CA -0.190 56.038 56.287 -0.099 0.000 1.008 127 K CB 0.704 33.159 32.500 -0.075 0.000 0.917 127 K HN 0.389 nan 8.250 nan 0.000 0.478 128 K N 3.087 123.432 120.400 -0.091 0.000 2.127 128 K HA -0.376 3.944 4.320 0.000 0.000 0.222 128 K C 1.389 177.976 176.600 -0.021 0.000 1.034 128 K CA 2.555 58.810 56.287 -0.053 0.000 0.955 128 K CB -0.608 31.880 32.500 -0.020 0.000 0.786 128 K HN 0.935 nan 8.250 nan 0.000 0.465 129 N N -0.650 118.037 118.700 -0.021 0.000 2.272 129 N HA -0.160 4.580 4.740 0.000 0.000 0.185 129 N C 1.218 176.764 175.510 0.060 0.000 1.014 129 N CA 1.817 54.886 53.050 0.031 0.000 0.870 129 N CB -0.025 38.466 38.487 0.008 0.000 0.975 129 N HN 0.364 nan 8.380 nan 0.000 0.433 130 G N 0.142 108.821 108.800 -0.202 0.000 2.159 130 G HA2 -0.220 3.740 3.960 0.000 0.000 0.170 130 G HA3 -0.220 3.740 3.960 0.000 0.000 0.170 130 G C -0.084 174.661 174.900 -0.259 0.000 1.007 130 G CA 0.159 44.910 45.100 -0.581 0.000 0.672 130 G HN 0.781 nan 8.290 nan 0.000 0.507 131 S N -0.333 115.282 115.700 -0.143 0.000 2.610 131 S HA 0.606 5.076 4.470 0.000 0.000 0.273 131 S C 1.226 175.783 174.600 -0.073 0.000 1.274 131 S CA -0.153 58.003 58.200 -0.075 0.000 1.023 131 S CB 1.519 64.693 63.200 -0.043 0.000 0.962 131 S HN 1.845 nan 8.310 nan 0.000 0.523 132 C N 2.152 121.432 119.300 -0.034 0.000 2.702 132 C HA 0.396 4.856 4.460 0.000 0.000 0.411 132 C C 0.337 175.311 174.990 -0.027 0.000 1.286 132 C CA -0.572 58.438 59.018 -0.013 0.000 1.979 132 C CB -0.960 26.787 27.740 0.011 0.000 2.728 132 C HN 0.998 nan 8.230 nan 0.000 0.652 133 K N 2.692 123.078 120.400 -0.022 0.000 2.182 133 K HA 0.346 4.666 4.320 0.000 0.000 0.262 133 K C 0.209 176.771 176.600 -0.064 0.000 0.957 133 K CA -0.528 55.731 56.287 -0.047 0.000 0.842 133 K CB 0.781 33.256 32.500 -0.042 0.000 1.099 133 K HN 0.916 nan 8.250 nan 0.000 0.438 134 R N 2.417 122.856 120.500 -0.103 0.000 2.570 134 R HA -0.014 4.326 4.340 0.000 0.000 0.277 134 R C 0.997 177.150 176.300 -0.245 0.000 1.039 134 R CA 0.772 56.776 56.100 -0.160 0.000 1.065 134 R CB 0.487 30.682 30.300 -0.175 0.000 0.964 134 R HN 0.958 nan 8.270 nan 0.000 0.428 135 G N 5.440 114.037 108.800 -0.339 0.000 2.863 135 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 135 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 135 G C -1.024 173.436 174.900 -0.733 0.000 1.315 135 G CA 0.749 45.541 45.100 -0.512 0.000 0.796 135 G HN 0.626 nan 8.290 nan 0.000 0.669 136 P HA -0.197 nan 4.420 nan 0.000 0.219 136 P C 2.153 179.252 177.300 -0.335 0.000 1.149 136 P CA 2.833 65.513 63.100 -0.700 0.000 0.835 136 P CB -0.298 31.078 31.700 -0.539 0.000 0.778 137 R N -0.226 120.080 120.500 -0.323 0.000 2.096 137 R HA -0.060 4.280 4.340 0.000 0.000 0.235 137 R C 1.491 177.562 176.300 -0.381 0.000 1.127 137 R CA 1.812 57.743 56.100 -0.281 0.000 0.968 137 R CB -2.271 27.910 30.300 -0.200 0.000 0.861 137 R HN 0.465 nan 8.270 nan 0.000 0.440 138 T N -1.477 112.948 114.554 -0.215 0.000 2.903 138 T HA 0.333 4.683 4.350 0.000 0.000 0.314 138 T C -0.335 174.288 174.700 -0.129 0.000 1.078 138 T CA -0.223 61.815 62.100 -0.103 0.000 1.114 138 T CB 0.506 69.506 68.868 0.221 0.000 0.987 138 T HN 0.538 nan 8.240 nan 0.000 0.548 139 H N 0.737 119.851 119.070 0.073 0.000 2.865 139 H HA 0.223 4.779 4.556 -0.000 0.000 0.362 139 H C -1.239 174.041 175.328 -0.079 0.000 1.114 139 H CA -0.984 55.112 56.048 0.080 0.000 1.208 139 H CB 1.018 30.794 29.762 0.025 0.000 1.727 139 H HN 0.805 nan 8.280 nan 0.000 0.534 140 Y N 2.065 122.401 120.300 0.060 0.000 2.697 140 Y HA 0.333 4.883 4.550 0.001 0.000 0.349 140 Y C 1.029 176.881 175.900 -0.080 0.000 1.120 140 Y CA 1.340 59.342 58.100 -0.165 0.000 1.468 140 Y CB -0.264 38.260 38.460 0.107 0.000 1.182 140 Y HN 0.943 nan 8.280 nan 0.000 0.525 141 G N 4.224 112.610 108.800 -0.691 0.000 2.901 141 G HA2 -0.159 3.802 3.960 0.000 0.000 0.194 141 G HA3 -0.159 3.802 3.960 0.000 0.000 0.194 141 G C -0.322 174.414 174.900 -0.274 0.000 1.020 141 G CA -0.166 44.611 45.100 -0.538 0.000 0.787 141 G HN 0.746 nan 8.290 nan 0.000 0.477 142 Q N 1.554 121.238 119.800 -0.194 0.000 2.288 142 Q HA 0.566 4.906 4.340 0.000 0.000 0.254 142 Q C 0.895 176.823 176.000 -0.120 0.000 0.932 142 Q CA -0.148 55.588 55.803 -0.111 0.000 0.902 142 Q CB 1.574 30.280 28.738 -0.052 0.000 1.203 142 Q HN 0.281 nan 8.270 nan 0.000 0.415 143 K N 1.752 122.101 120.400 -0.086 0.000 2.173 143 K HA -0.295 4.025 4.320 0.000 0.000 0.207 143 K C 1.964 178.523 176.600 -0.069 0.000 1.046 143 K CA 1.627 57.861 56.287 -0.088 0.000 0.929 143 K CB -0.436 32.019 32.500 -0.074 0.000 0.720 143 K HN 0.800 nan 8.250 nan 0.000 0.453 144 A N 2.093 124.883 122.820 -0.052 0.000 1.940 144 A HA -0.226 4.094 4.320 0.000 0.000 0.221 144 A C 2.147 179.792 177.584 0.102 0.000 1.190 144 A CA 2.123 54.157 52.037 -0.006 0.000 0.647 144 A CB -0.882 18.101 19.000 -0.028 0.000 0.821 144 A HN 0.563 nan 8.150 nan 0.000 0.457 145 I N -3.061 117.514 120.570 0.008 0.000 3.578 145 I HA 0.221 4.391 4.170 0.000 0.000 0.295 145 I C 0.013 176.204 176.117 0.123 0.000 1.280 145 I CA 0.077 61.383 61.300 0.010 0.000 1.347 145 I CB -0.138 37.684 38.000 -0.297 0.000 1.051 145 I HN 0.060 nan 8.210 nan 0.000 0.460 146 L N 2.725 124.010 121.223 0.104 0.000 2.401 146 L HA 0.355 4.695 4.340 0.000 0.000 0.283 146 L C -0.605 176.380 176.870 0.192 0.000 1.151 146 L CA 0.065 54.948 54.840 0.072 0.000 0.942 146 L CB -0.457 41.486 42.059 -0.193 0.000 1.283 146 L HN 0.143 nan 8.230 nan 0.000 0.442 147 F N 3.517 123.470 119.950 0.005 0.000 2.377 147 F HA 0.455 4.983 4.527 0.002 0.000 0.328 147 F C 0.105 175.988 175.800 0.139 0.000 1.094 147 F CA -0.977 57.069 58.000 0.076 0.000 1.093 147 F CB 1.831 40.949 39.000 0.197 0.000 1.214 147 F HN 0.233 nan 8.300 nan 0.000 0.518 148 L N 5.264 126.658 121.223 0.285 0.000 2.504 148 L HA 0.540 4.881 4.340 0.000 0.000 0.265 148 L C -2.810 174.164 176.870 0.173 0.000 0.975 148 L CA -2.444 52.551 54.840 0.259 0.000 0.864 148 L CB 1.188 43.395 42.059 0.247 0.000 1.212 148 L HN 0.158 nan 8.230 nan 0.000 0.416 149 P HA 0.213 nan 4.420 nan 0.000 0.267 149 P C -1.081 176.271 177.300 0.086 0.000 1.195 149 P CA 0.351 63.545 63.100 0.156 0.000 0.773 149 P CB 0.459 32.258 31.700 0.164 0.000 0.837 150 L N 2.319 123.601 121.223 0.097 0.000 2.506 150 L HA 0.445 4.786 4.340 0.000 0.000 0.257 150 L C -2.471 174.468 176.870 0.116 0.000 0.964 150 L CA -2.335 52.553 54.840 0.080 0.000 0.836 150 L CB 2.894 44.996 42.059 0.071 0.000 1.384 150 L HN 0.236 nan 8.230 nan 0.000 0.410 151 P HA 0.057 nan 4.420 nan 0.000 0.271 151 P C 0.852 178.218 177.300 0.110 0.000 1.218 151 P CA -0.290 62.863 63.100 0.088 0.000 0.780 151 P CB 1.269 33.007 31.700 0.063 0.000 0.901 152 V N 0.924 120.892 119.914 0.090 0.000 2.282 152 V HA -0.190 3.930 4.120 0.000 0.000 0.249 152 V C 1.582 177.715 176.094 0.065 0.000 1.057 152 V CA 2.234 64.583 62.300 0.081 0.000 1.032 152 V CB -0.981 30.872 31.823 0.050 0.000 0.645 152 V HN 0.732 nan 8.190 nan 0.000 0.447 153 S N -1.718 114.013 115.700 0.052 0.000 2.677 153 S HA 0.547 5.017 4.470 0.000 0.000 0.304 153 S C 0.106 174.734 174.600 0.046 0.000 1.108 153 S CA -0.495 57.728 58.200 0.038 0.000 0.944 153 S CB 1.955 65.166 63.200 0.019 0.000 1.127 153 S HN 0.410 nan 8.310 nan 0.000 0.511 154 S N 1.735 117.458 115.700 0.038 0.000 2.640 154 S HA 0.460 4.930 4.470 0.000 0.000 0.262 154 S C -0.577 174.038 174.600 0.026 0.000 1.232 154 S CA -0.555 57.667 58.200 0.037 0.000 0.988 154 S CB 0.158 63.378 63.200 0.033 0.000 1.034 154 S HN 0.860 nan 8.310 nan 0.000 0.569 155 D N 0.000 120.413 120.400 0.022 0.000 6.856 155 D HA 0.000 4.640 4.640 0.000 0.000 0.175 155 D CA 0.000 54.010 54.000 0.016 0.000 0.868 155 D CB 0.000 40.810 40.800 0.016 0.000 0.688 155 D HN 0.000 nan 8.370 nan 0.000 0.683