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 2d2c_1_O DATA FIRST_RESID 18 DATA SEQUENCE LAKGMGHNYY GEPAWPNDLL YVFPVVIMGT FACIVALSVL DPAMVGEPAN DATA SEQUENCE PFATPLEILP EWYLYPVFQI LRSLPNKLLG VLLMASVPLG LILVPFIENV DATA SEQUENCE NKFQNPFRRP VATTIFLFGT LVTIWLGIGA ALPLDKT 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.899 176.870 0.048 0.000 1.165 18 L CA 0.000 54.864 54.840 0.041 0.000 0.813 18 L CB 0.000 42.081 42.059 0.037 0.000 0.961 19 A N 1.295 124.142 122.820 0.045 0.000 2.611 19 A HA 0.556 4.876 4.320 0.000 0.000 0.302 19 A C -0.615 176.996 177.584 0.045 0.000 0.947 19 A CA 0.166 52.234 52.037 0.051 0.000 0.697 19 A CB 1.203 20.240 19.000 0.063 0.000 1.247 19 A HN 0.969 nan 8.150 nan 0.000 0.403 20 K N -0.142 120.286 120.400 0.046 0.000 3.148 20 K HA 0.387 4.707 4.320 0.000 0.000 0.219 20 K C 0.917 177.544 176.600 0.045 0.000 2.206 20 K CA 0.774 57.086 56.287 0.041 0.000 1.506 20 K CB -0.116 32.403 32.500 0.033 0.000 2.496 20 K HN 1.926 nan 8.250 nan 0.000 0.570 21 G N 0.491 109.320 108.800 0.048 0.000 3.601 21 G HA2 0.239 4.199 3.960 0.000 0.000 0.192 21 G HA3 0.239 4.199 3.960 0.000 0.000 0.192 21 G C 0.932 175.871 174.900 0.065 0.000 1.184 21 G CA -0.086 45.048 45.100 0.057 0.000 0.891 21 G HN 0.053 nan 8.290 nan 0.000 0.706 22 M N 0.838 120.466 119.600 0.047 0.000 2.184 22 M HA 0.217 4.697 4.480 0.000 0.000 0.244 22 M C 1.831 178.131 176.300 0.001 0.000 1.141 22 M CA 1.098 56.413 55.300 0.025 0.000 1.161 22 M CB -0.531 32.074 32.600 0.008 0.000 1.237 22 M HN 0.124 nan 8.290 nan 0.000 0.444 23 G N 2.066 110.866 108.800 -0.000 0.000 2.662 23 G HA2 -0.063 3.897 3.960 0.000 0.000 0.285 23 G HA3 -0.063 3.897 3.960 0.000 0.000 0.285 23 G C -0.018 174.905 174.900 0.038 0.000 0.672 23 G CA 0.112 45.200 45.100 -0.020 0.000 2.098 23 G HN 0.672 nan 8.290 nan 0.000 0.538 24 H N 0.669 119.757 119.070 0.029 0.000 2.749 24 H HA 0.067 4.623 4.556 0.000 0.000 0.306 24 H C 1.135 176.489 175.328 0.044 0.000 1.091 24 H CA -0.444 55.625 56.048 0.035 0.000 1.180 24 H CB -0.297 29.484 29.762 0.031 0.000 1.349 24 H HN 0.474 nan 8.280 nan 0.000 0.570 25 N N 1.463 120.270 118.700 0.178 0.000 2.234 25 N HA -0.017 4.723 4.740 0.000 0.000 0.217 25 N C -0.045 175.569 175.510 0.172 0.000 1.028 25 N CA 0.832 53.956 53.050 0.125 0.000 1.080 25 N CB -0.244 38.127 38.487 -0.194 0.000 1.341 25 N HN 0.603 nan 8.380 nan 0.000 0.574 26 Y N -3.375 116.761 120.300 -0.274 0.000 3.389 26 Y HA 0.378 4.928 4.550 0.000 0.000 0.190 26 Y C -2.143 173.542 175.900 -0.358 0.000 0.615 26 Y CA -1.291 56.651 58.100 -0.264 0.000 1.089 26 Y CB -1.074 37.239 38.460 -0.245 0.000 1.124 26 Y HN 0.082 nan 8.280 nan 0.000 0.544 27 Y N 0.814 121.043 120.300 -0.118 0.000 2.400 27 Y HA 0.682 5.232 4.550 0.000 0.000 0.335 27 Y C 0.824 176.708 175.900 -0.025 0.000 1.066 27 Y CA -1.561 56.475 58.100 -0.106 0.000 1.285 27 Y CB 1.738 40.075 38.460 -0.206 0.000 1.103 27 Y HN 0.662 nan 8.280 nan 0.000 0.490 28 G N 2.574 111.469 108.800 0.159 0.000 2.178 28 G HA2 0.188 4.148 3.960 0.000 0.000 0.244 28 G HA3 0.188 4.148 3.960 0.000 0.000 0.244 28 G C 0.250 175.200 174.900 0.083 0.000 1.213 28 G CA -0.054 45.111 45.100 0.109 0.000 0.912 28 G HN 0.563 nan 8.290 nan 0.000 0.474 29 E N 2.902 123.146 120.200 0.073 0.000 4.017 29 E HA 0.123 4.473 4.350 0.000 0.000 0.205 29 E C -1.448 175.191 176.600 0.065 0.000 1.054 29 E CA -0.954 55.482 56.400 0.061 0.000 1.398 29 E CB 0.653 30.382 29.700 0.049 0.000 1.164 29 E HN 0.419 nan 8.360 nan 0.000 0.445 30 P HA -0.016 nan 4.420 nan 0.000 0.213 30 P C -0.180 177.168 177.300 0.079 0.000 1.149 30 P CA 0.469 63.615 63.100 0.075 0.000 0.829 30 P CB 0.400 32.150 31.700 0.083 0.000 0.548 31 A N -2.918 119.960 122.820 0.097 0.000 3.422 31 A HA 0.336 4.656 4.320 0.000 0.000 0.271 31 A C -0.350 177.308 177.584 0.123 0.000 1.104 31 A CA -0.495 51.595 52.037 0.088 0.000 0.899 31 A CB -0.863 18.157 19.000 0.034 0.000 1.309 31 A HN 0.586 nan 8.150 nan 0.000 0.580 32 W N 1.376 122.679 121.300 0.004 0.000 3.792 32 W HA 0.293 4.953 4.660 0.000 0.000 0.217 32 W C -1.574 174.944 176.519 -0.002 0.000 1.098 32 W CA -0.015 57.332 57.345 0.003 0.000 1.657 32 W CB 0.237 29.701 29.460 0.008 0.000 0.773 32 W HN 0.507 nan 8.180 nan 0.000 0.836 33 P HA -0.311 nan 4.420 nan 0.000 0.274 33 P C 0.053 177.473 177.300 0.199 0.000 1.341 33 P CA 1.773 64.996 63.100 0.206 0.000 0.974 33 P CB 0.003 31.787 31.700 0.141 0.000 0.647 34 N N 1.498 120.227 118.700 0.048 0.000 1.127 34 N HA -0.294 4.446 4.740 0.000 0.000 0.124 34 N C -0.803 174.715 175.510 0.013 0.000 0.690 34 N CA 2.424 55.486 53.050 0.019 0.000 0.874 34 N CB -1.214 37.313 38.487 0.067 0.000 1.192 34 N HN 0.744 nan 8.380 nan 0.000 0.573 35 D N 0.227 120.710 120.400 0.137 0.000 3.218 35 D HA -0.187 4.453 4.640 0.000 0.000 0.196 35 D C 0.562 176.928 176.300 0.111 0.000 1.258 35 D CA 1.055 55.180 54.000 0.209 0.000 0.628 35 D CB -0.631 40.333 40.800 0.273 0.000 0.955 35 D HN 0.432 nan 8.370 nan 0.000 0.404 36 L N -1.030 120.142 121.223 -0.084 0.000 3.923 36 L HA 0.101 4.441 4.340 0.000 0.000 0.374 36 L C 1.374 177.992 176.870 -0.419 0.000 1.137 36 L CA 0.202 54.889 54.840 -0.254 0.000 1.351 36 L CB 0.391 42.140 42.059 -0.516 0.000 1.720 36 L HN 0.116 nan 8.230 nan 0.000 0.634 37 L N -0.610 120.311 121.223 -0.504 0.000 2.591 37 L HA 0.133 4.473 4.340 0.000 0.000 0.228 37 L C -0.129 176.203 176.870 -0.897 0.000 1.133 37 L CA 0.438 54.767 54.840 -0.852 0.000 0.880 37 L CB -0.299 41.229 42.059 -0.885 0.000 1.033 37 L HN 0.220 nan 8.230 nan 0.000 0.450 38 Y N -1.111 119.137 120.300 -0.087 0.000 2.577 38 Y HA 0.333 4.883 4.550 0.000 0.000 0.307 38 Y C 0.631 176.550 175.900 0.031 0.000 0.940 38 Y CA -0.367 57.728 58.100 -0.010 0.000 1.132 38 Y CB 0.498 38.951 38.460 -0.012 0.000 1.184 38 Y HN -0.070 nan 8.280 nan 0.000 0.611 39 V N -4.537 115.450 119.914 0.121 0.000 3.034 39 V HA 0.023 4.143 4.120 0.000 0.000 0.243 39 V C 0.929 177.146 176.094 0.206 0.000 1.717 39 V CA 0.099 62.489 62.300 0.150 0.000 1.035 39 V CB -0.641 31.276 31.823 0.156 0.000 0.973 39 V HN 0.069 nan 8.190 nan 0.000 0.404 40 F N 2.912 122.811 119.950 -0.084 0.000 2.095 40 F HA 0.153 4.680 4.527 0.000 0.000 0.298 40 F C 0.061 175.814 175.800 -0.079 0.000 1.104 40 F CA 2.101 60.039 58.000 -0.102 0.000 1.232 40 F CB -1.934 36.977 39.000 -0.149 0.000 0.987 40 F HN 0.281 nan 8.300 nan 0.000 0.475 41 P HA -0.121 nan 4.420 nan 0.000 0.219 41 P C 2.008 179.347 177.300 0.066 0.000 1.146 41 P CA 1.397 64.533 63.100 0.060 0.000 0.808 41 P CB -0.104 31.607 31.700 0.018 0.000 0.779 42 V N -0.224 119.739 119.914 0.081 0.000 2.515 42 V HA -0.165 3.955 4.120 0.000 0.000 0.250 42 V C 2.704 178.824 176.094 0.043 0.000 1.058 42 V CA 1.404 63.743 62.300 0.065 0.000 1.064 42 V CB -0.911 30.958 31.823 0.076 0.000 0.675 42 V HN -0.046 nan 8.190 nan 0.000 0.461 43 V N 0.057 119.991 119.914 0.035 0.000 2.238 43 V HA -0.214 3.906 4.120 0.000 0.000 0.235 43 V C 2.108 178.195 176.094 -0.010 0.000 1.037 43 V CA 1.988 64.274 62.300 -0.023 0.000 0.991 43 V CB -0.701 31.049 31.823 -0.122 0.000 0.638 43 V HN 0.344 nan 8.190 nan 0.000 0.457 44 I N -0.347 120.210 120.570 -0.022 0.000 2.661 44 I HA -0.520 3.650 4.170 0.000 0.000 0.221 44 I C 2.623 178.783 176.117 0.070 0.000 0.909 44 I CA 2.778 64.079 61.300 0.003 0.000 1.212 44 I CB -0.625 37.383 38.000 0.013 0.000 0.929 44 I HN 0.344 nan 8.210 nan 0.000 0.375 45 M N 0.148 119.801 119.600 0.089 0.000 2.115 45 M HA -0.202 4.278 4.480 0.000 0.000 0.258 45 M C 2.432 178.789 176.300 0.095 0.000 1.071 45 M CA 2.416 57.792 55.300 0.126 0.000 1.100 45 M CB -1.193 31.450 32.600 0.071 0.000 1.292 45 M HN 0.537 nan 8.290 nan 0.000 0.415 46 G N -0.421 108.406 108.800 0.045 0.000 2.485 46 G HA2 -0.193 3.767 3.960 0.000 0.000 0.221 46 G HA3 -0.193 3.767 3.960 0.000 0.000 0.221 46 G C 1.235 176.155 174.900 0.033 0.000 1.115 46 G CA 1.600 46.713 45.100 0.021 0.000 0.751 46 G HN 0.542 nan 8.290 nan 0.000 0.567 47 T N -0.241 114.342 114.554 0.048 0.000 3.169 47 T HA 0.220 4.570 4.350 0.000 0.000 0.250 47 T C 1.166 175.939 174.700 0.121 0.000 1.111 47 T CA -0.130 61.995 62.100 0.040 0.000 1.010 47 T CB 0.138 68.998 68.868 -0.013 0.000 0.984 47 T HN 0.229 nan 8.240 nan 0.000 0.537 48 F N 2.479 122.405 119.950 -0.040 0.000 2.484 48 F HA 0.547 5.074 4.527 0.000 0.000 0.268 48 F C 2.321 178.103 175.800 -0.029 0.000 0.965 48 F CA -0.116 57.864 58.000 -0.034 0.000 1.119 48 F CB -1.041 37.943 39.000 -0.028 0.000 1.153 48 F HN 0.158 nan 8.300 nan 0.000 0.689 49 A N 1.154 123.929 122.820 -0.075 0.000 1.888 49 A HA -0.436 3.884 4.320 0.000 0.000 0.249 49 A C 2.418 179.957 177.584 -0.074 0.000 2.120 49 A CA 3.279 55.184 52.037 -0.221 0.000 0.772 49 A CB -1.938 16.979 19.000 -0.137 0.000 0.844 49 A HN 0.665 nan 8.150 nan 0.000 0.525 50 C N -1.288 118.014 119.300 0.004 0.000 2.376 50 C HA -0.182 4.278 4.460 0.000 0.000 0.275 50 C C 2.403 177.415 174.990 0.036 0.000 1.200 50 C CA 1.281 60.305 59.018 0.010 0.000 1.756 50 C CB -1.674 26.071 27.740 0.009 0.000 2.050 50 C HN 0.662 nan 8.230 nan 0.000 0.460 51 I N 0.749 121.378 120.570 0.098 0.000 2.657 51 I HA -0.121 4.049 4.170 0.000 0.000 0.261 51 I C 2.149 178.331 176.117 0.108 0.000 1.212 51 I CA 1.214 62.578 61.300 0.106 0.000 1.453 51 I CB -0.785 37.297 38.000 0.138 0.000 1.092 51 I HN 0.184 nan 8.210 nan 0.000 0.452 52 V N 0.055 120.017 119.914 0.080 0.000 2.391 52 V HA -0.023 4.097 4.120 0.000 0.000 0.237 52 V C 2.609 178.698 176.094 -0.009 0.000 1.046 52 V CA 1.333 63.646 62.300 0.020 0.000 1.053 52 V CB -0.896 30.861 31.823 -0.110 0.000 0.704 52 V HN 0.418 nan 8.190 nan 0.000 0.475 53 A N 0.285 123.086 122.820 -0.033 0.000 1.896 53 A HA -0.271 4.049 4.320 0.000 0.000 0.220 53 A C 2.174 179.753 177.584 -0.009 0.000 1.206 53 A CA 2.508 54.529 52.037 -0.028 0.000 0.647 53 A CB -0.822 18.159 19.000 -0.032 0.000 0.828 53 A HN 0.496 nan 8.150 nan 0.000 0.455 54 L N -0.970 120.254 121.223 0.001 0.000 1.961 54 L HA -0.186 4.154 4.340 0.000 0.000 0.210 54 L C 2.933 179.813 176.870 0.016 0.000 1.072 54 L CA 1.681 56.525 54.840 0.007 0.000 0.749 54 L CB -0.855 41.209 42.059 0.008 0.000 0.889 54 L HN 0.359 nan 8.230 nan 0.000 0.432 55 S N -0.047 115.669 115.700 0.026 0.000 2.359 55 S HA -0.209 4.261 4.470 0.000 0.000 0.223 55 S C 1.973 176.586 174.600 0.023 0.000 1.039 55 S CA 1.846 60.065 58.200 0.031 0.000 1.042 55 S CB -0.517 62.710 63.200 0.046 0.000 0.915 55 S HN 0.447 nan 8.310 nan 0.000 0.439 56 V N -0.083 119.840 119.914 0.016 0.000 2.548 56 V HA 0.038 4.158 4.120 0.000 0.000 0.249 56 V C 1.938 178.035 176.094 0.005 0.000 1.055 56 V CA 1.297 63.602 62.300 0.008 0.000 1.065 56 V CB -0.847 30.976 31.823 -0.001 0.000 0.681 56 V HN 0.406 nan 8.190 nan 0.000 0.462 57 L N 0.215 121.440 121.223 0.003 0.000 2.056 57 L HA 0.085 4.425 4.340 0.000 0.000 0.207 57 L C 1.121 177.996 176.870 0.009 0.000 1.078 57 L CA 1.782 56.623 54.840 0.002 0.000 0.749 57 L CB -0.031 42.027 42.059 -0.001 0.000 0.901 57 L HN 0.498 nan 8.230 nan 0.000 0.433 58 D N -0.342 120.066 120.400 0.013 0.000 2.542 58 D HA 0.233 4.873 4.640 0.000 0.000 0.252 58 D C -2.526 173.788 176.300 0.024 0.000 1.222 58 D CA -1.860 52.151 54.000 0.020 0.000 0.895 58 D CB 2.354 43.168 40.800 0.024 0.000 1.207 58 D HN -0.131 nan 8.370 nan 0.000 0.558 59 P HA 0.298 nan 4.420 nan 0.000 0.307 59 P C -0.387 176.932 177.300 0.031 0.000 1.306 59 P CA -0.371 62.744 63.100 0.026 0.000 0.742 59 P CB 0.740 32.453 31.700 0.021 0.000 1.349 60 A N -0.334 122.504 122.820 0.030 0.000 2.257 60 A HA 0.668 4.988 4.320 0.000 0.000 0.290 60 A C 0.642 178.245 177.584 0.031 0.000 1.201 60 A CA -0.365 51.693 52.037 0.034 0.000 0.863 60 A CB -0.179 18.840 19.000 0.032 0.000 1.256 60 A HN 0.629 nan 8.150 nan 0.000 0.506 61 M N 0.474 120.094 119.600 0.032 0.000 2.578 61 M HA 0.607 5.087 4.480 0.000 0.000 0.321 61 M C -0.033 176.280 176.300 0.021 0.000 1.182 61 M CA -0.968 54.349 55.300 0.028 0.000 0.965 61 M CB 0.049 32.668 32.600 0.032 0.000 1.694 61 M HN 0.994 nan 8.290 nan 0.000 0.461 62 V N 1.136 121.060 119.914 0.017 0.000 3.697 62 V HA 0.762 4.882 4.120 0.000 0.000 0.285 62 V C 0.860 176.961 176.094 0.012 0.000 1.041 62 V CA 0.750 63.058 62.300 0.013 0.000 1.045 62 V CB 0.212 32.041 31.823 0.010 0.000 1.227 62 V HN 1.054 nan 8.190 nan 0.000 0.448 63 G N -0.015 108.791 108.800 0.009 0.000 2.765 63 G HA2 0.464 4.424 3.960 0.000 0.000 0.218 63 G HA3 0.464 4.424 3.960 0.000 0.000 0.218 63 G C 0.625 175.528 174.900 0.004 0.000 1.271 63 G CA 1.318 46.422 45.100 0.007 0.000 0.865 63 G HN 1.440 nan 8.290 nan 0.000 0.604 64 E N -2.289 117.912 120.200 0.002 0.000 1.781 64 E HA -0.059 4.291 4.350 0.000 0.000 0.247 64 E C -1.948 174.651 176.600 -0.002 0.000 1.036 64 E CA -0.004 56.396 56.400 0.000 0.000 1.730 64 E CB -1.807 27.893 29.700 -0.000 0.000 3.862 64 E HN 0.210 nan 8.360 nan 0.000 0.915 65 P HA -0.011 nan 4.420 nan 0.000 0.028 65 P C -0.414 176.880 177.300 -0.011 0.000 0.587 65 P CA 1.666 64.760 63.100 -0.011 0.000 1.038 65 P CB -0.579 31.114 31.700 -0.010 0.000 1.884 66 A N 1.495 124.308 122.820 -0.012 0.000 1.791 66 A HA 0.208 4.528 4.320 0.000 0.000 0.177 66 A C 0.468 178.041 177.584 -0.018 0.000 1.851 66 A CA 0.028 52.060 52.037 -0.009 0.000 1.130 66 A CB 0.477 19.478 19.000 0.002 0.000 0.958 66 A HN 0.401 nan 8.150 nan 0.000 0.637 67 N N 0.471 119.165 118.700 -0.010 0.000 2.361 67 N HA 0.429 5.169 4.740 0.000 0.000 0.302 67 N C -1.903 173.571 175.510 -0.060 0.000 1.074 67 N CA -1.104 51.934 53.050 -0.021 0.000 0.850 67 N CB 2.115 40.638 38.487 0.061 0.000 1.228 67 N HN 0.230 nan 8.380 nan 0.000 0.491 68 P HA 0.056 nan 4.420 nan 0.000 0.215 68 P C -0.032 177.206 177.300 -0.102 0.000 1.157 68 P CA 0.921 63.888 63.100 -0.222 0.000 0.869 68 P CB 0.078 31.515 31.700 -0.438 0.000 0.781 69 F N -0.380 119.569 119.950 -0.002 0.000 2.329 69 F HA 0.827 5.354 4.527 0.000 0.000 0.362 69 F C 0.549 176.346 175.800 -0.004 0.000 1.113 69 F CA -2.491 55.508 58.000 -0.003 0.000 1.212 69 F CB -0.662 38.336 39.000 -0.003 0.000 1.509 69 F HN 0.019 nan 8.300 nan 0.000 0.546 70 A N 1.346 124.289 122.820 0.205 0.000 2.733 70 A HA 0.875 5.195 4.320 0.000 0.000 0.210 70 A C 0.081 177.711 177.584 0.077 0.000 2.062 70 A CA -0.047 52.065 52.037 0.125 0.000 1.765 70 A CB 0.071 19.116 19.000 0.076 0.000 1.287 70 A HN 0.542 nan 8.150 nan 0.000 0.395 71 T N 1.764 116.347 114.554 0.048 0.000 3.733 71 T HA 0.105 4.455 4.350 0.000 0.000 0.209 71 T C -3.066 171.641 174.700 0.010 0.000 0.567 71 T CA -0.529 61.587 62.100 0.027 0.000 0.917 71 T CB -0.494 68.387 68.868 0.022 0.000 1.375 71 T HN 0.653 nan 8.240 nan 0.000 0.497 72 P HA 0.338 nan 4.420 nan 0.000 0.281 72 P C 1.502 178.786 177.300 -0.026 0.000 1.286 72 P CA -0.761 62.332 63.100 -0.011 0.000 0.772 72 P CB 0.587 32.278 31.700 -0.014 0.000 0.862 73 L N 1.100 122.307 121.223 -0.028 0.000 2.357 73 L HA -0.188 4.152 4.340 0.000 0.000 0.220 73 L C 1.074 177.906 176.870 -0.062 0.000 1.123 73 L CA 1.471 56.287 54.840 -0.040 0.000 0.782 73 L CB -0.964 41.074 42.059 -0.034 0.000 0.910 73 L HN 0.274 nan 8.230 nan 0.000 0.442 74 E N 0.888 121.050 120.200 -0.063 0.000 2.478 74 E HA 0.177 4.527 4.350 0.000 0.000 0.194 74 E C 1.200 177.725 176.600 -0.124 0.000 1.045 74 E CA -0.135 56.211 56.400 -0.090 0.000 0.868 74 E CB 0.031 29.691 29.700 -0.068 0.000 0.885 74 E HN 0.544 nan 8.360 nan 0.000 0.505 75 I N 0.809 121.315 120.570 -0.106 0.000 2.853 75 I HA -0.406 3.764 4.170 0.000 0.000 0.174 75 I C 0.781 176.762 176.117 -0.228 0.000 1.436 75 I CA 0.773 62.001 61.300 -0.120 0.000 0.710 75 I CB -0.466 37.487 38.000 -0.079 0.000 1.832 75 I HN 0.039 nan 8.210 nan 0.000 1.104 76 L N -1.938 119.105 121.223 -0.298 0.000 0.632 76 L HA -0.127 4.213 4.340 0.000 0.000 0.356 76 L C -2.309 174.385 176.870 -0.294 0.000 0.970 76 L CA 0.143 54.648 54.840 -0.558 0.000 1.223 76 L CB -2.471 39.135 42.059 -0.755 0.000 0.087 76 L HN 0.819 nan 8.230 nan 0.000 0.098 77 P HA 0.499 nan 4.420 nan 0.000 0.349 77 P C -0.956 176.374 177.300 0.050 0.000 1.117 77 P CA -0.261 62.819 63.100 -0.032 0.000 0.752 77 P CB 1.306 33.046 31.700 0.067 0.000 1.557 78 E N -0.833 119.409 120.200 0.070 0.000 2.283 78 E HA 0.113 4.463 4.350 0.000 0.000 0.271 78 E C 0.714 176.860 176.600 -0.756 0.000 1.031 78 E CA -0.259 56.066 56.400 -0.126 0.000 0.868 78 E CB 0.180 29.958 29.700 0.130 0.000 1.094 78 E HN 0.391 nan 8.360 nan 0.000 0.401 79 W N 0.568 120.779 121.300 -1.815 0.000 2.351 79 W HA -0.221 4.439 4.660 0.000 0.000 0.271 79 W C 1.321 176.870 176.519 -1.615 0.000 1.190 79 W CA 0.776 56.628 57.345 -2.489 0.000 1.145 79 W CB -1.209 27.355 29.460 -1.493 0.000 1.136 79 W HN 0.597 nan 8.180 nan 0.000 0.574 80 Y N -1.867 118.348 120.300 -0.142 0.000 2.462 80 Y HA 0.326 4.876 4.550 0.000 0.000 0.261 80 Y C 1.766 177.710 175.900 0.073 0.000 1.146 80 Y CA 0.026 58.123 58.100 -0.005 0.000 1.283 80 Y CB -0.346 38.131 38.460 0.028 0.000 1.090 80 Y HN -0.068 nan 8.280 nan 0.000 0.526 81 L N -0.707 120.579 121.223 0.105 0.000 3.168 81 L HA 0.238 4.578 4.340 0.000 0.000 0.277 81 L C 0.689 177.772 176.870 0.355 0.000 1.245 81 L CA -0.027 54.949 54.840 0.226 0.000 1.035 81 L CB 0.063 42.253 42.059 0.217 0.000 1.399 81 L HN 0.279 nan 8.230 nan 0.000 0.580 82 Y N 0.969 121.262 120.300 -0.011 0.000 2.144 82 Y HA -0.040 4.510 4.550 0.000 0.000 0.279 82 Y C -0.218 175.746 175.900 0.106 0.000 1.099 82 Y CA 0.330 58.410 58.100 -0.033 0.000 1.087 82 Y CB -1.355 37.032 38.460 -0.122 0.000 1.007 82 Y HN 0.199 nan 8.280 nan 0.000 0.482 83 P HA -0.256 nan 4.420 nan 0.000 0.214 83 P C 1.697 179.102 177.300 0.175 0.000 1.164 83 P CA 2.850 66.065 63.100 0.192 0.000 0.942 83 P CB -0.608 31.188 31.700 0.160 0.000 0.791 84 V N -2.991 117.023 119.914 0.167 0.000 2.439 84 V HA -0.258 3.862 4.120 0.000 0.000 0.253 84 V C 2.476 178.643 176.094 0.122 0.000 1.074 84 V CA 2.211 64.586 62.300 0.125 0.000 1.076 84 V CB -2.230 29.666 31.823 0.121 0.000 0.664 84 V HN -0.045 nan 8.190 nan 0.000 0.461 85 F N 1.497 121.471 119.950 0.041 0.000 2.053 85 F HA 0.009 4.536 4.527 0.000 0.000 0.292 85 F C 2.537 178.320 175.800 -0.028 0.000 1.125 85 F CA 2.036 60.037 58.000 0.001 0.000 1.193 85 F CB -0.753 38.237 39.000 -0.017 0.000 0.996 85 F HN 0.208 nan 8.300 nan 0.000 0.470 86 Q N 0.992 121.069 119.800 0.461 0.000 1.968 86 Q HA -0.311 4.029 4.340 0.000 0.000 0.216 86 Q C 2.118 178.119 176.000 0.001 0.000 1.037 86 Q CA 3.676 59.618 55.803 0.232 0.000 0.889 86 Q CB -0.972 27.840 28.738 0.124 0.000 0.998 86 Q HN 0.650 nan 8.270 nan 0.000 0.417 87 I N -0.178 120.396 120.570 0.007 0.000 2.132 87 I HA -0.442 3.728 4.170 0.000 0.000 0.238 87 I C 2.374 178.432 176.117 -0.099 0.000 1.012 87 I CA 1.913 63.195 61.300 -0.030 0.000 1.288 87 I CB -0.682 37.319 38.000 0.002 0.000 0.997 87 I HN 0.406 nan 8.210 nan 0.000 0.402 88 L N 0.260 121.390 121.223 -0.155 0.000 2.040 88 L HA -0.361 3.979 4.340 0.000 0.000 0.228 88 L C 2.938 179.668 176.870 -0.234 0.000 1.092 88 L CA 2.578 57.287 54.840 -0.218 0.000 0.805 88 L CB -0.528 41.323 42.059 -0.348 0.000 0.905 88 L HN 0.423 nan 8.230 nan 0.000 0.443 89 R N -1.019 119.284 120.500 -0.329 0.000 2.072 89 R HA -0.072 4.268 4.340 0.000 0.000 0.221 89 R C 2.006 178.232 176.300 -0.124 0.000 1.166 89 R CA 1.174 57.137 56.100 -0.228 0.000 0.917 89 R CB -1.047 29.115 30.300 -0.230 0.000 0.815 89 R HN 0.079 nan 8.270 nan 0.000 0.444 90 S N 1.345 116.988 115.700 -0.095 0.000 2.692 90 S HA -0.254 4.216 4.470 0.000 0.000 0.347 90 S C 0.809 175.376 174.600 -0.055 0.000 1.359 90 S CA 2.217 60.377 58.200 -0.067 0.000 1.123 90 S CB -1.113 62.053 63.200 -0.057 0.000 1.261 90 S HN 0.508 nan 8.310 nan 0.000 0.445 91 L N 0.073 121.266 121.223 -0.051 0.000 2.295 91 L HA 0.692 5.032 4.340 0.000 0.000 0.285 91 L C -3.035 173.812 176.870 -0.039 0.000 1.035 91 L CA -2.287 52.532 54.840 -0.035 0.000 0.806 91 L CB -0.140 41.906 42.059 -0.021 0.000 1.214 91 L HN -0.267 nan 8.230 nan 0.000 0.426 92 P HA 0.038 nan 4.420 nan 0.000 0.261 92 P C 0.270 177.554 177.300 -0.027 0.000 1.203 92 P CA 0.458 63.541 63.100 -0.029 0.000 0.767 92 P CB 0.241 31.929 31.700 -0.020 0.000 0.785 93 N N 3.618 122.298 118.700 -0.034 0.000 1.454 93 N HA -0.304 4.436 4.740 0.000 0.000 0.096 93 N C -0.408 175.087 175.510 -0.026 0.000 0.754 93 N CA 1.400 54.431 53.050 -0.032 0.000 0.834 93 N CB -0.222 38.249 38.487 -0.025 0.000 0.859 93 N HN 0.531 nan 8.380 nan 0.000 0.752 94 K N -1.684 118.703 120.400 -0.021 0.000 6.222 94 K HA -0.137 4.183 4.320 0.000 0.000 0.588 94 K C 0.783 177.372 176.600 -0.018 0.000 2.571 94 K CA 0.653 56.930 56.287 -0.016 0.000 2.013 94 K CB -0.942 31.551 32.500 -0.011 0.000 2.494 94 K HN 0.452 nan 8.250 nan 0.000 0.241 95 L N 1.807 123.023 121.223 -0.013 0.000 2.622 95 L HA -0.089 4.251 4.340 0.000 0.000 0.233 95 L C 2.157 179.021 176.870 -0.011 0.000 1.156 95 L CA 0.085 54.918 54.840 -0.013 0.000 0.866 95 L CB -0.538 41.516 42.059 -0.008 0.000 0.980 95 L HN 0.491 nan 8.230 nan 0.000 0.448 96 L N 1.242 122.459 121.223 -0.010 0.000 2.012 96 L HA -0.122 4.218 4.340 0.000 0.000 0.210 96 L C 2.361 179.224 176.870 -0.011 0.000 1.073 96 L CA 2.325 57.161 54.840 -0.006 0.000 0.748 96 L CB -1.348 40.709 42.059 -0.004 0.000 0.891 96 L HN 0.276 nan 8.230 nan 0.000 0.431 97 G N -0.398 108.388 108.800 -0.023 0.000 2.514 97 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 97 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 97 G C 1.620 176.501 174.900 -0.031 0.000 1.198 97 G CA 1.651 46.729 45.100 -0.036 0.000 0.780 97 G HN 0.341 nan 8.290 nan 0.000 0.565 98 V N 1.557 121.454 119.914 -0.029 0.000 2.232 98 V HA -0.190 3.930 4.120 0.000 0.000 0.241 98 V C 2.570 178.660 176.094 -0.007 0.000 1.036 98 V CA 1.690 63.978 62.300 -0.020 0.000 0.993 98 V CB -1.023 30.790 31.823 -0.017 0.000 0.639 98 V HN 0.385 nan 8.190 nan 0.000 0.459 99 L N -0.172 121.050 121.223 -0.003 0.000 2.059 99 L HA -0.333 4.007 4.340 0.000 0.000 0.242 99 L C 2.453 179.328 176.870 0.008 0.000 1.107 99 L CA 2.897 57.740 54.840 0.004 0.000 0.836 99 L CB -1.055 41.007 42.059 0.005 0.000 0.933 99 L HN 0.451 nan 8.230 nan 0.000 0.446 100 L N -0.341 120.887 121.223 0.008 0.000 2.123 100 L HA -0.352 3.988 4.340 0.000 0.000 0.217 100 L C 2.921 179.802 176.870 0.017 0.000 1.081 100 L CA 2.684 57.533 54.840 0.014 0.000 0.772 100 L CB -0.210 41.857 42.059 0.014 0.000 0.890 100 L HN 0.671 nan 8.230 nan 0.000 0.437 101 M N -1.653 117.954 119.600 0.012 0.000 2.156 101 M HA -0.057 4.423 4.480 0.000 0.000 0.264 101 M C 2.020 178.334 176.300 0.022 0.000 1.067 101 M CA 1.873 57.184 55.300 0.018 0.000 1.131 101 M CB -0.622 31.983 32.600 0.008 0.000 1.368 101 M HN 0.117 nan 8.290 nan 0.000 0.416 102 A N 0.438 123.268 122.820 0.017 0.000 2.248 102 A HA 0.043 4.363 4.320 0.000 0.000 0.210 102 A C 1.789 179.387 177.584 0.022 0.000 1.174 102 A CA 1.281 53.330 52.037 0.019 0.000 0.750 102 A CB -0.743 18.266 19.000 0.015 0.000 0.780 102 A HN 0.677 nan 8.150 nan 0.000 0.478 103 S N -0.801 114.913 115.700 0.023 0.000 2.605 103 S HA 0.115 4.585 4.470 0.000 0.000 0.217 103 S C 1.260 175.876 174.600 0.026 0.000 0.958 103 S CA 0.479 58.693 58.200 0.024 0.000 0.919 103 S CB 0.340 63.553 63.200 0.023 0.000 0.780 103 S HN 0.336 nan 8.310 nan 0.000 0.507 104 V N 2.714 122.645 119.914 0.029 0.000 2.825 104 V HA 0.034 4.154 4.120 0.000 0.000 0.246 104 V C -0.364 175.747 176.094 0.028 0.000 1.068 104 V CA 0.744 63.063 62.300 0.031 0.000 1.088 104 V CB -0.912 30.935 31.823 0.041 0.000 0.733 104 V HN 0.368 nan 8.190 nan 0.000 0.468 105 P HA 0.003 nan 4.420 nan 0.000 0.212 105 P C 2.020 179.334 177.300 0.024 0.000 1.163 105 P CA 0.809 63.923 63.100 0.024 0.000 0.892 105 P CB 0.387 32.102 31.700 0.025 0.000 0.766 106 L N 0.258 121.498 121.223 0.027 0.000 1.944 106 L HA -0.136 4.204 4.340 0.000 0.000 0.218 106 L C 2.807 179.701 176.870 0.040 0.000 1.075 106 L CA 2.452 57.313 54.840 0.034 0.000 0.767 106 L CB -1.542 40.536 42.059 0.033 0.000 0.890 106 L HN 0.046 nan 8.230 nan 0.000 0.434 107 G N -0.365 108.456 108.800 0.036 0.000 2.606 107 G HA2 -0.362 3.598 3.960 0.000 0.000 0.223 107 G HA3 -0.362 3.598 3.960 0.000 0.000 0.223 107 G C 1.550 176.473 174.900 0.039 0.000 1.106 107 G CA 1.484 46.607 45.100 0.038 0.000 0.745 107 G HN 0.450 nan 8.290 nan 0.000 0.597 108 L N -0.114 121.126 121.223 0.028 0.000 2.068 108 L HA 0.270 4.610 4.340 0.000 0.000 0.204 108 L C 2.569 179.447 176.870 0.012 0.000 1.076 108 L CA 0.803 55.653 54.840 0.015 0.000 0.753 108 L CB -0.194 41.867 42.059 0.005 0.000 0.910 108 L HN 0.207 nan 8.230 nan 0.000 0.439 109 I N 0.143 120.723 120.570 0.016 0.000 2.597 109 I HA -0.310 3.860 4.170 0.000 0.000 0.262 109 I C 1.387 177.519 176.117 0.026 0.000 1.194 109 I CA 1.200 62.503 61.300 0.004 0.000 1.437 109 I CB 0.072 38.086 38.000 0.023 0.000 1.096 109 I HN 0.350 nan 8.210 nan 0.000 0.451 110 L N -0.741 120.540 121.223 0.096 0.000 2.629 110 L HA 0.040 4.380 4.340 0.000 0.000 0.230 110 L C 1.863 178.829 176.870 0.160 0.000 1.151 110 L CA -0.363 54.609 54.840 0.221 0.000 0.924 110 L CB -0.120 42.056 42.059 0.196 0.000 1.137 110 L HN 0.051 nan 8.230 nan 0.000 0.457 111 V N 1.127 121.071 119.914 0.049 0.000 2.239 111 V HA -0.100 4.020 4.120 0.000 0.000 0.242 111 V C 0.068 176.170 176.094 0.014 0.000 1.038 111 V CA 1.626 63.943 62.300 0.027 0.000 1.002 111 V CB -1.594 30.220 31.823 -0.016 0.000 0.641 111 V HN 0.365 nan 8.190 nan 0.000 0.449 112 P HA -0.214 nan 4.420 nan 0.000 0.218 112 P C 1.510 178.785 177.300 -0.041 0.000 1.146 112 P CA 1.812 64.847 63.100 -0.108 0.000 0.820 112 P CB -0.133 31.433 31.700 -0.224 0.000 0.778 113 F N -0.307 119.645 119.950 0.003 0.000 2.098 113 F HA -0.084 4.443 4.527 0.000 0.000 0.294 113 F C 2.683 178.486 175.800 0.005 0.000 1.107 113 F CA 0.754 58.757 58.000 0.005 0.000 1.234 113 F CB -1.149 37.855 39.000 0.006 0.000 1.002 113 F HN -0.217 nan 8.300 nan 0.000 0.472 114 I N -0.009 120.691 120.570 0.216 0.000 2.087 114 I HA -0.195 3.975 4.170 0.000 0.000 0.231 114 I C 0.973 177.136 176.117 0.077 0.000 1.058 114 I CA 1.171 62.541 61.300 0.117 0.000 1.328 114 I CB -1.218 36.836 38.000 0.090 0.000 1.079 114 I HN -0.012 nan 8.210 nan 0.000 0.397 115 E N 2.225 122.459 120.200 0.057 0.000 2.860 115 E HA -0.042 4.308 4.350 0.000 0.000 0.318 115 E C 0.004 176.620 176.600 0.028 0.000 1.481 115 E CA 0.103 56.525 56.400 0.037 0.000 1.613 115 E CB -1.136 28.579 29.700 0.025 0.000 1.279 115 E HN 0.248 nan 8.360 nan 0.000 0.489 116 N N 1.276 120.000 118.700 0.040 0.000 2.707 116 N HA 0.253 4.993 4.740 0.000 0.000 0.235 116 N C -0.514 175.009 175.510 0.022 0.000 1.028 116 N CA -0.275 52.795 53.050 0.033 0.000 0.906 116 N CB 0.641 39.164 38.487 0.060 0.000 1.131 116 N HN 0.153 nan 8.380 nan 0.000 0.509 117 V N 3.431 123.349 119.914 0.007 0.000 5.811 117 V HA 0.202 4.322 4.120 0.000 0.000 0.099 117 V C -0.893 175.192 176.094 -0.016 0.000 1.053 117 V CA 0.040 62.338 62.300 -0.003 0.000 1.006 117 V CB -0.369 31.453 31.823 -0.001 0.000 1.481 117 V HN 0.828 nan 8.190 nan 0.000 0.656 118 N N 1.339 120.025 118.700 -0.023 0.000 2.648 118 N HA -0.207 4.533 4.740 0.000 0.000 0.296 118 N C -0.536 174.945 175.510 -0.048 0.000 1.414 118 N CA 1.517 54.538 53.050 -0.047 0.000 0.968 118 N CB -0.036 38.414 38.487 -0.060 0.000 1.025 118 N HN 0.662 nan 8.380 nan 0.000 0.504 119 K N 2.474 122.848 120.400 -0.044 0.000 2.989 119 K HA 0.592 4.912 4.320 0.000 0.000 0.260 119 K C 0.197 176.822 176.600 0.040 0.000 0.982 119 K CA -0.427 55.871 56.287 0.018 0.000 1.553 119 K CB 0.063 32.589 32.500 0.043 0.000 3.152 119 K HN 0.323 nan 8.250 nan 0.000 0.970 120 F N 1.162 121.051 119.950 -0.101 0.000 2.173 120 F HA 0.042 4.569 4.527 0.000 0.000 0.280 120 F C 1.499 177.227 175.800 -0.119 0.000 1.175 120 F CA 0.860 58.807 58.000 -0.089 0.000 1.166 120 F CB 0.594 39.573 39.000 -0.036 0.000 1.589 120 F HN 0.534 nan 8.300 nan 0.000 0.513 121 Q N 0.484 120.345 119.800 0.102 0.000 1.384 121 Q HA -0.321 4.019 4.340 0.000 0.000 0.281 121 Q C -0.838 175.134 176.000 -0.046 0.000 0.927 121 Q CA 1.306 57.136 55.803 0.045 0.000 0.937 121 Q CB -1.480 27.278 28.738 0.033 0.000 2.700 121 Q HN 0.658 nan 8.270 nan 0.000 0.494 122 N N 2.396 121.023 118.700 -0.122 0.000 2.886 122 N HA 0.280 5.020 4.740 0.000 0.000 0.285 122 N C -2.312 172.841 175.510 -0.595 0.000 1.706 122 N CA -0.944 52.017 53.050 -0.148 0.000 0.904 122 N CB 0.840 39.419 38.487 0.153 0.000 1.224 122 N HN 0.221 nan 8.380 nan 0.000 0.488 123 P HA 0.017 nan 4.420 nan 0.000 0.288 123 P C -0.754 176.106 177.300 -0.732 0.000 1.448 123 P CA 0.235 62.836 63.100 -0.832 0.000 0.764 123 P CB -1.065 30.178 31.700 -0.761 0.000 1.472 124 F N 0.228 120.182 119.950 0.007 0.000 2.449 124 F HA 0.533 5.060 4.527 0.000 0.000 0.344 124 F C 1.295 177.110 175.800 0.025 0.000 1.180 124 F CA -0.734 57.272 58.000 0.011 0.000 1.209 124 F CB 0.781 39.783 39.000 0.004 0.000 1.440 124 F HN -0.139 nan 8.300 nan 0.000 0.526 125 R N 1.305 121.869 120.500 0.108 0.000 4.737 125 R HA 0.042 4.382 4.340 0.000 0.000 0.081 125 R C -1.018 175.320 176.300 0.062 0.000 0.739 125 R CA -0.132 56.026 56.100 0.097 0.000 1.267 125 R CB 0.133 30.490 30.300 0.096 0.000 1.309 125 R HN 0.496 nan 8.270 nan 0.000 0.396 126 R N 0.559 121.084 120.500 0.043 0.000 3.337 126 R HA -0.085 4.255 4.340 0.000 0.000 0.490 126 R C -2.782 173.551 176.300 0.055 0.000 0.830 126 R CA 1.122 57.243 56.100 0.034 0.000 1.485 126 R CB -0.826 29.485 30.300 0.019 0.000 2.108 126 R HN 0.401 nan 8.270 nan 0.000 0.519 127 P HA 0.128 nan 4.420 nan 0.000 0.266 127 P C 0.836 178.183 177.300 0.079 0.000 1.087 127 P CA 0.787 63.927 63.100 0.068 0.000 1.066 127 P CB 0.378 32.109 31.700 0.053 0.000 1.154 128 V N 0.798 120.750 119.914 0.063 0.000 3.025 128 V HA -0.216 3.904 4.120 0.000 0.000 0.269 128 V C 2.380 178.528 176.094 0.089 0.000 1.159 128 V CA 2.293 64.634 62.300 0.068 0.000 1.171 128 V CB -1.772 30.082 31.823 0.051 0.000 0.762 128 V HN 0.194 nan 8.190 nan 0.000 0.530 129 A N -1.027 121.850 122.820 0.095 0.000 1.983 129 A HA 0.058 4.378 4.320 0.000 0.000 0.207 129 A C 2.183 179.870 177.584 0.173 0.000 1.412 129 A CA 1.104 53.206 52.037 0.108 0.000 0.750 129 A CB -0.670 18.372 19.000 0.069 0.000 1.047 129 A HN 0.341 nan 8.150 nan 0.000 0.504 130 T N 1.209 115.868 114.554 0.175 0.000 2.505 130 T HA -0.269 4.081 4.350 0.000 0.000 0.259 130 T C 2.251 177.096 174.700 0.243 0.000 1.158 130 T CA 3.660 65.911 62.100 0.252 0.000 1.190 130 T CB -1.047 67.927 68.868 0.176 0.000 0.864 130 T HN 0.829 nan 8.240 nan 0.000 0.413 131 T N 2.761 117.412 114.554 0.161 0.000 2.564 131 T HA -0.269 4.081 4.350 0.000 0.000 0.264 131 T C 1.962 176.826 174.700 0.273 0.000 1.100 131 T CA 2.524 64.713 62.100 0.149 0.000 1.171 131 T CB -1.380 67.549 68.868 0.101 0.000 0.863 131 T HN 0.651 nan 8.240 nan 0.000 0.430 132 I N -0.282 120.480 120.570 0.319 0.000 2.399 132 I HA -0.006 4.164 4.170 0.000 0.000 0.254 132 I C 2.456 178.718 176.117 0.242 0.000 1.146 132 I CA 1.755 63.312 61.300 0.428 0.000 1.412 132 I CB -0.986 37.170 38.000 0.260 0.000 1.076 132 I HN 0.331 nan 8.210 nan 0.000 0.432 133 F N 2.622 122.626 119.950 0.090 0.000 2.074 133 F HA 0.135 4.662 4.527 0.000 0.000 0.290 133 F C 1.519 177.359 175.800 0.066 0.000 1.118 133 F CA 0.659 58.678 58.000 0.032 0.000 1.199 133 F CB 0.063 39.086 39.000 0.037 0.000 1.012 133 F HN -0.184 nan 8.300 nan 0.000 0.472 134 L N 2.114 123.122 121.223 -0.359 0.000 2.869 134 L HA -0.017 4.323 4.340 0.000 0.000 0.240 134 L C -0.049 176.807 176.870 -0.023 0.000 1.448 134 L CA 0.204 54.797 54.840 -0.411 0.000 1.158 134 L CB -1.042 40.886 42.059 -0.217 0.000 1.497 134 L HN 0.558 nan 8.230 nan 0.000 0.447 135 F N -0.627 119.212 119.950 -0.186 0.000 1.718 135 F HA 0.110 4.638 4.527 0.000 0.000 0.321 135 F C 1.706 177.493 175.800 -0.022 0.000 1.131 135 F CA 0.311 58.258 58.000 -0.087 0.000 1.246 135 F CB -0.464 38.506 39.000 -0.050 0.000 1.766 135 F HN -0.080 nan 8.300 nan 0.000 0.307 136 G N 1.022 109.493 108.800 -0.548 0.000 3.028 136 G HA2 0.247 4.207 3.960 0.000 0.000 0.205 136 G HA3 0.247 4.207 3.960 0.000 0.000 0.205 136 G C 0.720 175.539 174.900 -0.136 0.000 1.182 136 G CA 1.348 46.131 45.100 -0.528 0.000 0.860 136 G HN 0.786 nan 8.290 nan 0.000 0.507 137 T N -4.123 110.378 114.554 -0.088 0.000 3.130 137 T HA 0.222 4.572 4.350 0.000 0.000 0.288 137 T C 1.398 176.099 174.700 0.001 0.000 0.936 137 T CA -0.216 61.874 62.100 -0.017 0.000 0.897 137 T CB 0.062 68.880 68.868 -0.083 0.000 1.178 137 T HN -0.035 nan 8.240 nan 0.000 0.543 138 L N 0.975 122.218 121.223 0.033 0.000 2.408 138 L HA 0.446 4.787 4.340 0.000 0.000 0.215 138 L C 2.408 179.348 176.870 0.118 0.000 1.081 138 L CA 0.712 55.589 54.840 0.062 0.000 0.840 138 L CB -0.079 42.022 42.059 0.069 0.000 1.002 138 L HN 0.169 nan 8.230 nan 0.000 0.468 139 V N -1.195 118.810 119.914 0.152 0.000 2.346 139 V HA -0.192 3.928 4.120 0.000 0.000 0.244 139 V C 2.360 178.640 176.094 0.310 0.000 1.037 139 V CA 1.931 64.400 62.300 0.282 0.000 1.029 139 V CB -0.882 31.074 31.823 0.221 0.000 0.663 139 V HN 0.392 nan 8.190 nan 0.000 0.454 140 T N 1.103 115.762 114.554 0.175 0.000 2.649 140 T HA -0.232 4.118 4.350 0.000 0.000 0.268 140 T C 1.850 176.666 174.700 0.193 0.000 1.036 140 T CA 1.975 64.171 62.100 0.160 0.000 1.157 140 T CB -0.300 68.637 68.868 0.115 0.000 0.861 140 T HN 0.207 nan 8.240 nan 0.000 0.445 141 I N -0.777 119.911 120.570 0.198 0.000 2.252 141 I HA -0.079 4.091 4.170 0.000 0.000 0.245 141 I C 2.090 178.373 176.117 0.277 0.000 1.102 141 I CA 0.762 62.186 61.300 0.207 0.000 1.385 141 I CB -1.198 36.906 38.000 0.173 0.000 1.064 141 I HN 0.402 nan 8.210 nan 0.000 0.414 142 W N 1.826 123.175 121.300 0.082 0.000 2.662 142 W HA -0.125 4.535 4.660 0.000 0.000 0.249 142 W C 1.784 178.352 176.519 0.082 0.000 1.251 142 W CA 1.019 58.411 57.345 0.077 0.000 1.277 142 W CB -0.283 29.223 29.460 0.076 0.000 1.140 142 W HN 0.082 nan 8.180 nan 0.000 0.645 143 L N -0.819 120.518 121.223 0.191 0.000 2.701 143 L HA 0.347 4.687 4.340 0.000 0.000 0.238 143 L C 1.741 178.691 176.870 0.133 0.000 1.106 143 L CA 0.225 55.118 54.840 0.089 0.000 0.898 143 L CB -0.521 41.616 42.059 0.131 0.000 1.188 143 L HN -0.150 nan 8.230 nan 0.000 0.508 144 G N 1.530 110.448 108.800 0.196 0.000 2.985 144 G HA2 0.373 4.333 3.960 0.000 0.000 0.282 144 G HA3 0.373 4.333 3.960 0.000 0.000 0.282 144 G C -0.511 174.487 174.900 0.164 0.000 0.791 144 G CA -0.049 45.239 45.100 0.313 0.000 1.934 144 G HN -0.037 nan 8.290 nan 0.000 0.563 145 I N 1.729 122.307 120.570 0.013 0.000 2.354 145 I HA 0.296 4.466 4.170 0.000 0.000 0.286 145 I C 1.297 177.294 176.117 -0.200 0.000 1.007 145 I CA -1.521 59.722 61.300 -0.095 0.000 1.167 145 I CB 1.788 39.701 38.000 -0.145 0.000 1.320 145 I HN 0.311 nan 8.210 nan 0.000 0.458 146 G N 5.639 114.342 108.800 -0.162 0.000 3.254 146 G HA2 0.293 4.253 3.960 0.000 0.000 0.203 146 G HA3 0.293 4.253 3.960 0.000 0.000 0.203 146 G C 0.765 175.545 174.900 -0.199 0.000 1.228 146 G CA 0.644 45.621 45.100 -0.206 0.000 1.202 146 G HN 1.187 nan 8.290 nan 0.000 0.504 147 A N -2.163 120.532 122.820 -0.209 0.000 5.551 147 A HA 0.365 4.685 4.320 0.000 0.000 0.463 147 A C 1.682 179.201 177.584 -0.108 0.000 1.540 147 A CA 0.937 52.877 52.037 -0.162 0.000 0.523 147 A CB -1.266 17.629 19.000 -0.176 0.000 2.585 147 A HN 2.301 nan 8.150 nan 0.000 0.451 148 A N -2.074 120.695 122.820 -0.085 0.000 1.468 148 A HA -0.192 4.128 4.320 0.000 0.000 0.224 148 A C 1.059 178.607 177.584 -0.061 0.000 0.358 148 A CA 2.086 54.086 52.037 -0.063 0.000 1.097 148 A CB -2.307 16.659 19.000 -0.056 0.000 1.465 148 A HN 2.689 nan 8.150 nan 0.000 0.719 149 L N -0.014 121.166 121.223 -0.071 0.000 3.574 149 L HA -0.130 4.210 4.340 0.000 0.000 0.416 149 L C -1.457 175.369 176.870 -0.074 0.000 1.112 149 L CA 1.548 56.343 54.840 -0.075 0.000 0.745 149 L CB -0.770 41.226 42.059 -0.105 0.000 1.110 149 L HN 0.439 nan 8.230 nan 0.000 0.747 150 P HA 0.186 nan 4.420 nan 0.000 0.254 150 P C 0.698 177.961 177.300 -0.062 0.000 1.494 150 P CA -0.192 62.880 63.100 -0.047 0.000 0.961 150 P CB 0.411 32.096 31.700 -0.025 0.000 1.493 151 L N -2.415 118.744 121.223 -0.106 0.000 2.223 151 L HA -0.133 4.207 4.340 0.000 0.000 0.479 151 L C -1.242 175.534 176.870 -0.157 0.000 0.743 151 L CA 1.965 56.692 54.840 -0.188 0.000 2.667 151 L CB -1.421 40.535 42.059 -0.171 0.000 1.018 151 L HN 0.239 nan 8.230 nan 0.000 0.620 152 D N -1.834 118.540 120.400 -0.044 0.000 2.943 152 D HA 0.218 4.858 4.640 0.000 0.000 0.331 152 D C -0.630 175.700 176.300 0.049 0.000 1.375 152 D CA -0.214 53.808 54.000 0.036 0.000 0.746 152 D CB 0.066 40.966 40.800 0.167 0.000 1.322 152 D HN 0.382 nan 8.370 nan 0.000 0.454 153 K N -0.279 120.168 120.400 0.079 0.000 5.551 153 K HA -0.159 4.161 4.320 0.000 0.000 0.637 153 K C -1.038 175.583 176.600 0.035 0.000 1.964 153 K CA 1.203 57.526 56.287 0.060 0.000 1.444 153 K CB -0.875 31.661 32.500 0.060 0.000 1.845 153 K HN 0.561 nan 8.250 nan 0.000 0.279 154 T N 0.000 114.573 114.554 0.031 0.000 3.816 154 T HA 0.000 4.350 4.350 0.000 0.000 0.228 154 T CA 0.000 62.112 62.100 0.019 0.000 1.349 154 T CB 0.000 68.878 68.868 0.016 0.000 0.612 154 T HN 0.000 nan 8.240 nan 0.000 0.658