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 1a3o_1_D DATA FIRST_RESID 2 DATA SEQUENCE HLTPEEKSAV TALWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSTP DATA SEQUENCE DAVMGNPKVK AHGKKVLGAF SDGLAHLDNL KGTFATLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGKE FTPPVQAAYQ KVVAGVANAL AHKYH 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.303 175.328 -0.042 0.000 0.993 2 H CA 0.000 56.025 56.048 -0.038 0.000 1.023 2 H CB 0.000 29.743 29.762 -0.031 0.000 1.292 3 L N 2.871 123.864 121.223 -0.384 0.000 2.395 3 L HA 0.298 4.640 4.340 0.003 0.000 0.269 3 L C 1.373 177.816 176.870 -0.712 0.000 1.133 3 L CA -0.083 54.511 54.840 -0.409 0.000 0.812 3 L CB 1.276 43.171 42.059 -0.273 0.000 1.125 3 L HN 0.838 nan 8.230 nan 0.000 0.452 4 T N -0.939 113.355 114.554 -0.433 0.000 2.788 4 T HA 0.250 4.602 4.350 0.003 0.000 0.280 4 T C -1.941 172.636 174.700 -0.205 0.000 0.984 4 T CA -1.574 60.339 62.100 -0.311 0.000 0.972 4 T CB 0.932 69.734 68.868 -0.109 0.000 1.039 4 T HN 0.346 nan 8.240 nan 0.000 0.530 5 P HA -0.108 nan 4.420 nan 0.000 0.215 5 P C 1.361 178.618 177.300 -0.071 0.000 1.157 5 P CA 1.100 64.156 63.100 -0.075 0.000 0.868 5 P CB -0.012 31.669 31.700 -0.033 0.000 0.788 6 E N 0.386 120.550 120.200 -0.059 0.000 2.110 6 E HA -0.195 4.157 4.350 0.003 0.000 0.193 6 E C 1.846 178.407 176.600 -0.066 0.000 0.988 6 E CA 1.381 57.751 56.400 -0.050 0.000 0.804 6 E CB -1.433 28.245 29.700 -0.037 0.000 0.745 6 E HN 0.422 nan 8.360 nan 0.000 0.458 7 E N 0.903 121.048 120.200 -0.092 0.000 2.072 7 E HA -0.106 4.246 4.350 0.003 0.000 0.191 7 E C 1.978 178.499 176.600 -0.131 0.000 0.985 7 E CA 0.987 57.321 56.400 -0.110 0.000 0.801 7 E CB -0.079 29.540 29.700 -0.135 0.000 0.750 7 E HN 0.226 nan 8.360 nan 0.000 0.452 8 K N 0.439 120.755 120.400 -0.139 0.000 2.026 8 K HA -0.095 4.227 4.320 0.003 0.000 0.208 8 K C 2.378 178.918 176.600 -0.100 0.000 1.048 8 K CA 1.425 57.627 56.287 -0.141 0.000 0.929 8 K CB -0.085 32.336 32.500 -0.132 0.000 0.713 8 K HN -0.078 nan 8.250 nan 0.000 0.439 9 S N 0.832 116.491 115.700 -0.069 0.000 2.370 9 S HA -0.186 4.286 4.470 0.003 0.000 0.226 9 S C 2.110 176.699 174.600 -0.019 0.000 1.033 9 S CA 1.306 59.483 58.200 -0.038 0.000 1.011 9 S CB -0.293 62.889 63.200 -0.029 0.000 0.852 9 S HN 0.452 nan 8.310 nan 0.000 0.457 10 A N 1.077 123.880 122.820 -0.027 0.000 1.902 10 A HA -0.042 4.280 4.320 0.003 0.000 0.217 10 A C 2.345 179.960 177.584 0.053 0.000 1.181 10 A CA 1.483 53.523 52.037 0.006 0.000 0.623 10 A CB -0.880 18.115 19.000 -0.008 0.000 0.818 10 A HN 0.344 nan 8.150 nan 0.000 0.443 11 V N -0.336 119.555 119.914 -0.039 0.000 2.295 11 V HA -0.235 3.887 4.120 0.003 0.000 0.246 11 V C 2.756 178.914 176.094 0.108 0.000 1.049 11 V CA 2.515 64.755 62.300 -0.100 0.000 1.024 11 V CB -1.277 30.296 31.823 -0.417 0.000 0.648 11 V HN 0.601 nan 8.190 nan 0.000 0.447 12 T N 0.308 114.885 114.554 0.039 0.000 2.708 12 T HA -0.170 4.182 4.350 0.003 0.000 0.266 12 T C 2.060 176.850 174.700 0.150 0.000 1.037 12 T CA 1.680 63.836 62.100 0.093 0.000 1.146 12 T CB -0.443 68.436 68.868 0.018 0.000 0.865 12 T HN 0.575 nan 8.240 nan 0.000 0.435 13 A N 1.094 123.974 122.820 0.099 0.000 1.877 13 A HA -0.026 4.296 4.320 0.003 0.000 0.216 13 A C 2.253 179.889 177.584 0.088 0.000 1.186 13 A CA 1.357 53.442 52.037 0.079 0.000 0.620 13 A CB -0.908 18.115 19.000 0.039 0.000 0.822 13 A HN 0.398 nan 8.150 nan 0.000 0.443 14 L N -1.339 119.948 121.223 0.106 0.000 2.083 14 L HA -0.124 4.218 4.340 0.003 0.000 0.209 14 L C 2.296 179.236 176.870 0.116 0.000 1.083 14 L CA 1.641 56.463 54.840 -0.031 0.000 0.752 14 L CB -0.461 41.588 42.059 -0.016 0.000 0.899 14 L HN 0.698 nan 8.230 nan 0.000 0.433 15 W N 0.110 121.502 121.300 0.154 0.000 2.425 15 W HA -0.110 4.552 4.660 0.004 0.000 0.277 15 W C 1.893 178.500 176.519 0.147 0.000 1.231 15 W CA 1.103 58.569 57.345 0.201 0.000 1.248 15 W CB -0.268 29.337 29.460 0.241 0.000 1.117 15 W HN 0.375 nan 8.180 nan 0.000 0.568 16 G N 0.688 109.614 108.800 0.211 0.000 2.498 16 G HA2 -0.271 3.690 3.960 0.003 0.000 0.219 16 G HA3 -0.271 3.690 3.960 0.003 0.000 0.219 16 G C 1.428 176.358 174.900 0.051 0.000 1.119 16 G CA 0.606 45.773 45.100 0.112 0.000 0.766 16 G HN 0.272 nan 8.290 nan 0.000 0.552 17 K N -0.236 120.208 120.400 0.073 0.000 2.374 17 K HA 0.244 4.566 4.320 0.003 0.000 0.196 17 K C -0.009 176.658 176.600 0.112 0.000 1.023 17 K CA -0.285 56.088 56.287 0.144 0.000 1.103 17 K CB 1.191 33.867 32.500 0.295 0.000 0.848 17 K HN 0.114 nan 8.250 nan 0.000 0.528 18 V N 2.810 122.652 119.914 -0.121 0.000 2.583 18 V HA 0.028 4.150 4.120 0.003 0.000 0.287 18 V C 0.213 176.080 176.094 -0.378 0.000 1.051 18 V CA -0.841 61.226 62.300 -0.390 0.000 1.010 18 V CB 1.094 32.321 31.823 -0.994 0.000 0.988 18 V HN 0.246 nan 8.190 nan 0.000 0.478 19 N N 4.502 122.992 118.700 -0.350 0.000 2.482 19 N HA 0.107 4.849 4.740 0.003 0.000 0.242 19 N C 0.765 176.119 175.510 -0.260 0.000 1.100 19 N CA 0.005 52.911 53.050 -0.240 0.000 0.946 19 N CB 1.476 39.847 38.487 -0.194 0.000 1.227 19 N HN 0.396 nan 8.380 nan 0.000 0.508 20 V N 2.977 122.771 119.914 -0.201 0.000 2.332 20 V HA -0.227 3.895 4.120 0.003 0.000 0.248 20 V C 1.494 177.551 176.094 -0.061 0.000 1.055 20 V CA 1.688 63.924 62.300 -0.107 0.000 1.038 20 V CB -0.310 31.548 31.823 0.059 0.000 0.651 20 V HN 0.554 nan 8.190 nan 0.000 0.450 21 D N -0.424 119.946 120.400 -0.050 0.000 2.144 21 D HA -0.169 4.473 4.640 0.003 0.000 0.200 21 D C 2.156 178.414 176.300 -0.070 0.000 0.978 21 D CA 1.513 55.489 54.000 -0.039 0.000 0.833 21 D CB -0.117 40.667 40.800 -0.027 0.000 0.961 21 D HN 0.629 nan 8.370 nan 0.000 0.470 22 E N 0.456 120.592 120.200 -0.107 0.000 2.051 22 E HA -0.126 4.226 4.350 0.003 0.000 0.192 22 E C 1.986 178.496 176.600 -0.151 0.000 0.991 22 E CA 0.936 57.260 56.400 -0.126 0.000 0.799 22 E CB -0.035 29.569 29.700 -0.160 0.000 0.748 22 E HN -0.017 nan 8.360 nan 0.000 0.449 23 V N 0.532 120.319 119.914 -0.211 0.000 2.427 23 V HA -0.153 3.969 4.120 0.003 0.000 0.248 23 V C 2.291 178.310 176.094 -0.126 0.000 1.051 23 V CA 1.803 63.971 62.300 -0.220 0.000 1.048 23 V CB -0.910 30.717 31.823 -0.326 0.000 0.666 23 V HN 0.541 nan 8.190 nan 0.000 0.456 24 G N 0.181 108.932 108.800 -0.082 0.000 2.421 24 G HA2 -0.150 3.812 3.960 0.003 0.000 0.216 24 G HA3 -0.150 3.812 3.960 0.003 0.000 0.216 24 G C 1.650 176.520 174.900 -0.051 0.000 1.171 24 G CA 0.920 45.993 45.100 -0.046 0.000 0.775 24 G HN 0.565 nan 8.290 nan 0.000 0.543 25 G N 0.611 109.380 108.800 -0.051 0.000 2.446 25 G HA2 -0.201 3.761 3.960 0.003 0.000 0.217 25 G HA3 -0.201 3.761 3.960 0.003 0.000 0.217 25 G C 1.632 176.502 174.900 -0.050 0.000 1.168 25 G CA 1.415 46.489 45.100 -0.042 0.000 0.771 25 G HN 0.496 nan 8.290 nan 0.000 0.551 26 E N 0.851 121.013 120.200 -0.064 0.000 2.077 26 E HA 0.039 4.391 4.350 0.003 0.000 0.193 26 E C 2.673 179.238 176.600 -0.059 0.000 0.989 26 E CA 1.513 57.876 56.400 -0.062 0.000 0.800 26 E CB -0.516 29.138 29.700 -0.077 0.000 0.746 26 E HN 0.297 nan 8.360 nan 0.000 0.452 27 A N 0.169 122.949 122.820 -0.065 0.000 1.897 27 A HA -0.071 4.250 4.320 0.003 0.000 0.215 27 A C 2.175 179.735 177.584 -0.041 0.000 1.181 27 A CA 1.324 53.327 52.037 -0.057 0.000 0.620 27 A CB -0.708 18.248 19.000 -0.073 0.000 0.821 27 A HN 0.370 nan 8.150 nan 0.000 0.443 28 L N 0.050 121.247 121.223 -0.043 0.000 2.056 28 L HA 0.039 4.381 4.340 0.003 0.000 0.207 28 L C 2.414 179.249 176.870 -0.059 0.000 1.078 28 L CA 2.129 56.944 54.840 -0.041 0.000 0.749 28 L CB -0.962 41.072 42.059 -0.042 0.000 0.901 28 L HN 0.308 nan 8.230 nan 0.000 0.433 29 G N -0.838 107.929 108.800 -0.055 0.000 2.446 29 G HA2 -0.279 3.683 3.960 0.003 0.000 0.217 29 G HA3 -0.279 3.683 3.960 0.003 0.000 0.217 29 G C 1.777 176.641 174.900 -0.061 0.000 1.168 29 G CA 0.778 45.845 45.100 -0.056 0.000 0.771 29 G HN 0.358 nan 8.290 nan 0.000 0.551 30 R N -0.613 119.851 120.500 -0.060 0.000 2.120 30 R HA 0.013 4.355 4.340 0.003 0.000 0.234 30 R C 2.501 178.753 176.300 -0.079 0.000 1.123 30 R CA 0.987 57.041 56.100 -0.078 0.000 0.975 30 R CB -0.417 29.840 30.300 -0.072 0.000 0.866 30 R HN 0.389 nan 8.270 nan 0.000 0.446 31 L N 0.675 121.881 121.223 -0.028 0.000 2.046 31 L HA -0.165 4.177 4.340 0.003 0.000 0.208 31 L C 1.782 178.633 176.870 -0.032 0.000 1.077 31 L CA 1.661 56.521 54.840 0.033 0.000 0.747 31 L CB -0.264 41.827 42.059 0.055 0.000 0.896 31 L HN 0.061 nan 8.230 nan 0.000 0.432 32 L N -1.514 119.678 121.223 -0.051 0.000 2.201 32 L HA -0.112 4.230 4.340 0.003 0.000 0.212 32 L C 2.244 179.058 176.870 -0.094 0.000 1.105 32 L CA 1.043 55.849 54.840 -0.056 0.000 0.775 32 L CB -0.578 41.454 42.059 -0.046 0.000 0.913 32 L HN 0.105 nan 8.230 nan 0.000 0.440 33 V N -2.099 117.745 119.914 -0.117 0.000 2.379 33 V HA -0.120 4.002 4.120 0.003 0.000 0.243 33 V C 2.194 178.159 176.094 -0.215 0.000 1.035 33 V CA 1.033 63.255 62.300 -0.130 0.000 1.035 33 V CB 0.122 31.878 31.823 -0.111 0.000 0.673 33 V HN 0.157 nan 8.190 nan 0.000 0.457 34 V N -1.288 118.425 119.914 -0.334 0.000 2.453 34 V HA -0.097 4.025 4.120 0.003 0.000 0.247 34 V C 0.713 176.269 176.094 -0.897 0.000 1.048 34 V CA 1.319 63.255 62.300 -0.606 0.000 1.049 34 V CB -0.483 30.894 31.823 -0.743 0.000 0.672 34 V HN 0.618 nan 8.190 nan 0.000 0.457 35 Y N 0.147 120.195 120.300 -0.421 0.000 2.658 35 Y HA 0.397 4.949 4.550 0.004 0.000 0.362 35 Y C -1.828 173.501 175.900 -0.952 0.000 1.017 35 Y CA -2.962 54.513 58.100 -1.042 0.000 1.134 35 Y CB 0.401 38.175 38.460 -1.142 0.000 1.144 35 Y HN 0.161 nan 8.280 nan 0.000 0.655 36 P HA -0.148 nan 4.420 nan 0.000 0.225 36 P C 0.997 178.323 177.300 0.043 0.000 1.148 36 P CA 1.189 64.236 63.100 -0.090 0.000 0.779 36 P CB -0.092 31.624 31.700 0.027 0.000 0.780 37 W N 0.785 122.141 121.300 0.093 0.000 2.525 37 W HA -0.044 4.618 4.660 0.003 0.000 0.259 37 W C 1.499 178.056 176.519 0.063 0.000 1.253 37 W CA 1.265 58.640 57.345 0.049 0.000 1.262 37 W CB -2.348 27.135 29.460 0.039 0.000 1.122 37 W HN -0.063 nan 8.180 nan 0.000 0.607 38 T N -1.708 112.802 114.554 -0.073 0.000 3.072 38 T HA -0.105 4.247 4.350 0.003 0.000 0.266 38 T C 1.460 176.331 174.700 0.284 0.000 1.127 38 T CA 1.140 63.315 62.100 0.125 0.000 1.107 38 T CB -0.447 68.451 68.868 0.051 0.000 0.910 38 T HN 0.442 nan 8.240 nan 0.000 0.513 39 Q N 1.074 120.983 119.800 0.181 0.000 2.437 39 Q HA -0.049 4.293 4.340 0.003 0.000 0.210 39 Q C 2.448 178.481 176.000 0.055 0.000 0.972 39 Q CA 0.901 56.836 55.803 0.220 0.000 0.903 39 Q CB -0.311 28.497 28.738 0.117 0.000 0.967 39 Q HN 0.772 nan 8.270 nan 0.000 0.486 40 R N -0.110 120.322 120.500 -0.114 0.000 2.159 40 R HA -0.134 4.208 4.340 0.003 0.000 0.237 40 R C 1.010 176.972 176.300 -0.564 0.000 1.131 40 R CA 1.411 57.309 56.100 -0.336 0.000 0.982 40 R CB -0.332 29.704 30.300 -0.439 0.000 0.868 40 R HN 0.146 nan 8.270 nan 0.000 0.453 41 F N -0.214 119.431 119.950 -0.508 0.000 2.743 41 F HA 0.199 4.727 4.527 0.003 0.000 0.297 41 F C 0.465 175.601 175.800 -1.108 0.000 1.131 41 F CA 0.185 57.670 58.000 -0.859 0.000 1.426 41 F CB 0.302 38.510 39.000 -1.321 0.000 1.116 41 F HN -0.087 nan 8.300 nan 0.000 0.583 42 F N -0.617 119.193 119.950 -0.234 0.000 2.855 42 F HA 0.239 4.767 4.527 0.003 0.000 0.317 42 F C 1.613 177.261 175.800 -0.254 0.000 1.169 42 F CA -0.867 56.779 58.000 -0.589 0.000 1.299 42 F CB -0.698 37.807 39.000 -0.825 0.000 0.962 42 F HN -0.029 nan 8.300 nan 0.000 0.506 43 E N 0.785 120.963 120.200 -0.035 0.000 2.204 43 E HA -0.183 4.169 4.350 0.003 0.000 0.195 43 E C 1.988 178.659 176.600 0.117 0.000 0.990 43 E CA 1.534 57.956 56.400 0.038 0.000 0.821 43 E CB 0.223 29.917 29.700 -0.010 0.000 0.750 43 E HN 0.385 nan 8.360 nan 0.000 0.477 44 S N -0.672 115.135 115.700 0.180 0.000 2.603 44 S HA -0.005 4.467 4.470 0.003 0.000 0.220 44 S C 1.124 175.963 174.600 0.398 0.000 0.967 44 S CA -0.171 58.181 58.200 0.253 0.000 0.920 44 S CB -0.177 63.172 63.200 0.249 0.000 0.773 44 S HN 0.155 nan 8.310 nan 0.000 0.529 45 F N 2.691 122.702 119.950 0.101 0.000 2.811 45 F HA 0.410 4.939 4.527 0.004 0.000 0.301 45 F C 1.903 177.735 175.800 0.053 0.000 1.151 45 F CA -0.404 57.647 58.000 0.085 0.000 1.412 45 F CB -0.607 38.458 39.000 0.109 0.000 1.113 45 F HN 0.498 nan 8.300 nan 0.000 0.579 46 G N -0.005 108.921 108.800 0.211 0.000 2.481 46 G HA2 -0.249 3.713 3.960 0.003 0.000 0.230 46 G HA3 -0.249 3.713 3.960 0.003 0.000 0.230 46 G C -0.747 174.215 174.900 0.104 0.000 1.210 46 G CA -0.340 44.831 45.100 0.119 0.000 0.936 46 G HN 0.162 nan 8.290 nan 0.000 0.583 47 D N 1.180 121.623 120.400 0.072 0.000 2.371 47 D HA 0.461 5.103 4.640 0.003 0.000 0.256 47 D C 1.080 177.417 176.300 0.062 0.000 1.193 47 D CA 0.132 54.166 54.000 0.057 0.000 0.881 47 D CB 0.276 41.098 40.800 0.036 0.000 1.143 47 D HN 0.477 nan 8.370 nan 0.000 0.473 48 L N 3.121 124.380 121.223 0.059 0.000 3.366 48 L HA 0.082 4.424 4.340 0.003 0.000 0.304 48 L C 1.731 178.621 176.870 0.033 0.000 1.292 48 L CA -0.186 54.685 54.840 0.052 0.000 1.012 48 L CB 0.279 42.380 42.059 0.068 0.000 1.414 48 L HN 0.350 nan 8.230 nan 0.000 0.603 49 S N -1.395 114.322 115.700 0.027 0.000 2.436 49 S HA -0.006 4.466 4.470 0.003 0.000 0.228 49 S C 1.022 175.629 174.600 0.012 0.000 1.014 49 S CA 0.808 59.020 58.200 0.020 0.000 0.950 49 S CB -0.240 62.972 63.200 0.019 0.000 0.784 49 S HN 0.474 nan 8.310 nan 0.000 0.504 50 T N -3.012 111.546 114.554 0.007 0.000 2.887 50 T HA 0.608 4.960 4.350 0.003 0.000 0.292 50 T C -2.711 171.984 174.700 -0.008 0.000 1.087 50 T CA -1.819 60.280 62.100 -0.001 0.000 1.009 50 T CB 1.385 70.252 68.868 -0.002 0.000 1.203 50 T HN -0.219 nan 8.240 nan 0.000 0.518 51 P HA -0.030 nan 4.420 nan 0.000 0.215 51 P C 0.914 178.201 177.300 -0.021 0.000 1.157 51 P CA 1.002 64.086 63.100 -0.027 0.000 0.868 51 P CB 0.003 31.682 31.700 -0.035 0.000 0.788 52 D N -0.826 119.565 120.400 -0.016 0.000 2.144 52 D HA -0.115 4.527 4.640 0.003 0.000 0.199 52 D C 1.993 178.288 176.300 -0.008 0.000 0.984 52 D CA 1.522 55.514 54.000 -0.013 0.000 0.834 52 D CB -0.768 40.025 40.800 -0.011 0.000 0.955 52 D HN 0.050 nan 8.370 nan 0.000 0.465 53 A N 0.510 123.329 122.820 -0.003 0.000 1.898 53 A HA -0.116 4.206 4.320 0.003 0.000 0.216 53 A C 2.528 180.117 177.584 0.008 0.000 1.181 53 A CA 1.099 53.139 52.037 0.004 0.000 0.620 53 A CB -0.709 18.297 19.000 0.011 0.000 0.819 53 A HN 0.134 nan 8.150 nan 0.000 0.442 54 V N 0.157 120.073 119.914 0.004 0.000 2.287 54 V HA -0.307 3.815 4.120 0.003 0.000 0.248 54 V C 2.690 178.781 176.094 -0.006 0.000 1.053 54 V CA 2.111 64.413 62.300 0.003 0.000 1.027 54 V CB -0.698 31.119 31.823 -0.011 0.000 0.646 54 V HN 0.508 nan 8.190 nan 0.000 0.447 55 M N 0.475 120.065 119.600 -0.016 0.000 2.159 55 M HA -0.046 4.436 4.480 0.003 0.000 0.263 55 M C 2.113 178.402 176.300 -0.017 0.000 1.063 55 M CA 1.968 57.255 55.300 -0.022 0.000 1.110 55 M CB -1.651 30.934 32.600 -0.025 0.000 1.374 55 M HN 0.447 nan 8.290 nan 0.000 0.411 56 G N -0.042 108.751 108.800 -0.012 0.000 3.042 56 G HA2 -0.072 3.890 3.960 0.003 0.000 0.212 56 G HA3 -0.072 3.890 3.960 0.003 0.000 0.212 56 G C 0.590 175.485 174.900 -0.008 0.000 1.166 56 G CA -0.260 44.834 45.100 -0.012 0.000 0.767 56 G HN 0.379 nan 8.290 nan 0.000 0.546 57 N N 1.241 119.941 118.700 -0.000 0.000 2.452 57 N HA 0.114 4.856 4.740 0.003 0.000 0.266 57 N C -1.552 173.949 175.510 -0.014 0.000 1.175 57 N CA -1.451 51.602 53.050 0.005 0.000 0.945 57 N CB 2.039 40.549 38.487 0.038 0.000 1.063 57 N HN -0.101 nan 8.380 nan 0.000 0.472 58 P HA -0.065 nan 4.420 nan 0.000 0.220 58 P C 0.671 177.915 177.300 -0.093 0.000 1.148 58 P CA 1.408 64.477 63.100 -0.052 0.000 0.803 58 P CB 0.405 32.075 31.700 -0.051 0.000 0.782 59 K N -0.812 119.491 120.400 -0.162 0.000 2.116 59 K HA -0.016 4.306 4.320 0.003 0.000 0.203 59 K C 1.934 178.378 176.600 -0.260 0.000 1.052 59 K CA 0.799 56.848 56.287 -0.397 0.000 0.952 59 K CB -0.648 31.419 32.500 -0.722 0.000 0.729 59 K HN -0.038 nan 8.250 nan 0.000 0.446 60 V N 1.954 121.878 119.914 0.017 0.000 2.295 60 V HA -0.273 3.849 4.120 0.003 0.000 0.246 60 V C 1.983 178.112 176.094 0.058 0.000 1.049 60 V CA 1.757 64.134 62.300 0.128 0.000 1.024 60 V CB -0.348 31.514 31.823 0.065 0.000 0.648 60 V HN 0.270 nan 8.190 nan 0.000 0.447 61 K N 0.246 120.650 120.400 0.006 0.000 2.063 61 K HA -0.158 4.164 4.320 0.003 0.000 0.208 61 K C 2.294 178.898 176.600 0.006 0.000 1.048 61 K CA 1.560 57.844 56.287 -0.005 0.000 0.928 61 K CB -0.463 32.024 32.500 -0.021 0.000 0.713 61 K HN 0.480 nan 8.250 nan 0.000 0.442 62 A N 0.822 123.640 122.820 -0.004 0.000 1.902 62 A HA -0.225 4.097 4.320 0.003 0.000 0.217 62 A C 1.967 179.601 177.584 0.082 0.000 1.181 62 A CA 1.814 53.857 52.037 0.011 0.000 0.623 62 A CB -0.734 18.246 19.000 -0.034 0.000 0.818 62 A HN 0.351 nan 8.150 nan 0.000 0.443 63 H N -0.288 118.806 119.070 0.040 0.000 2.387 63 H HA -0.008 4.550 4.556 0.003 0.000 0.299 63 H C 2.188 177.576 175.328 0.101 0.000 1.090 63 H CA 1.625 57.759 56.048 0.143 0.000 1.332 63 H CB -0.588 29.362 29.762 0.314 0.000 1.386 63 H HN 0.346 nan 8.280 nan 0.000 0.516 64 G N 0.760 109.567 108.800 0.012 0.000 2.446 64 G HA2 -0.304 3.658 3.960 0.003 0.000 0.217 64 G HA3 -0.304 3.658 3.960 0.003 0.000 0.217 64 G C 1.537 176.412 174.900 -0.040 0.000 1.168 64 G CA 1.096 46.168 45.100 -0.047 0.000 0.771 64 G HN 0.580 nan 8.290 nan 0.000 0.551 65 K N 0.576 120.969 120.400 -0.012 0.000 2.097 65 K HA -0.005 4.317 4.320 0.003 0.000 0.206 65 K C 2.276 178.890 176.600 0.022 0.000 1.049 65 K CA 1.270 57.563 56.287 0.010 0.000 0.933 65 K CB -0.212 32.297 32.500 0.015 0.000 0.717 65 K HN 0.302 nan 8.250 nan 0.000 0.442 66 K N 1.572 121.971 120.400 -0.002 0.000 2.002 66 K HA -0.120 4.202 4.320 0.003 0.000 0.209 66 K C 2.112 178.718 176.600 0.010 0.000 1.048 66 K CA 1.345 57.641 56.287 0.015 0.000 0.930 66 K CB -0.060 32.455 32.500 0.024 0.000 0.714 66 K HN 0.013 nan 8.250 nan 0.000 0.438 67 V N 1.391 121.246 119.914 -0.099 0.000 2.261 67 V HA -0.245 3.877 4.120 0.003 0.000 0.246 67 V C 2.298 178.453 176.094 0.101 0.000 1.047 67 V CA 1.570 63.856 62.300 -0.022 0.000 1.015 67 V CB -0.354 31.395 31.823 -0.124 0.000 0.642 67 V HN 0.339 nan 8.190 nan 0.000 0.446 68 L N 0.735 122.010 121.223 0.087 0.000 2.217 68 L HA 0.078 4.420 4.340 0.003 0.000 0.211 68 L C 2.296 179.345 176.870 0.299 0.000 1.107 68 L CA 1.873 56.828 54.840 0.192 0.000 0.783 68 L CB -0.986 41.155 42.059 0.136 0.000 0.919 68 L HN 0.298 nan 8.230 nan 0.000 0.442 69 G N -1.156 107.769 108.800 0.208 0.000 2.418 69 G HA2 -0.253 3.709 3.960 0.003 0.000 0.217 69 G HA3 -0.253 3.709 3.960 0.003 0.000 0.217 69 G C 1.622 176.652 174.900 0.217 0.000 1.158 69 G CA 0.691 45.915 45.100 0.206 0.000 0.771 69 G HN 0.531 nan 8.290 nan 0.000 0.545 70 A N 0.348 123.297 122.820 0.215 0.000 1.898 70 A HA 0.099 4.421 4.320 0.003 0.000 0.216 70 A C 2.158 179.941 177.584 0.332 0.000 1.181 70 A CA 1.480 53.657 52.037 0.233 0.000 0.620 70 A CB -0.549 18.606 19.000 0.257 0.000 0.819 70 A HN 0.392 nan 8.150 nan 0.000 0.442 71 F N 0.804 120.872 119.950 0.196 0.000 2.095 71 F HA -0.180 4.348 4.527 0.003 0.000 0.298 71 F C 2.734 178.558 175.800 0.039 0.000 1.104 71 F CA 1.931 60.020 58.000 0.148 0.000 1.232 71 F CB -0.412 38.620 39.000 0.054 0.000 0.987 71 F HN 0.239 nan 8.300 nan 0.000 0.475 72 S N 0.081 115.987 115.700 0.345 0.000 2.365 72 S HA -0.243 4.229 4.470 0.003 0.000 0.225 72 S C 1.802 176.413 174.600 0.019 0.000 1.039 72 S CA 1.997 60.321 58.200 0.206 0.000 1.033 72 S CB -0.661 62.870 63.200 0.551 0.000 0.887 72 S HN 0.507 nan 8.310 nan 0.000 0.447 73 D N 0.525 120.970 120.400 0.075 0.000 2.178 73 D HA -0.008 4.634 4.640 0.003 0.000 0.201 73 D C 2.000 178.269 176.300 -0.051 0.000 0.980 73 D CA 1.156 55.166 54.000 0.017 0.000 0.842 73 D CB -0.959 39.864 40.800 0.039 0.000 0.948 73 D HN 0.551 nan 8.370 nan 0.000 0.472 74 G N 0.410 109.153 108.800 -0.094 0.000 2.509 74 G HA2 -0.140 3.822 3.960 0.003 0.000 0.218 74 G HA3 -0.140 3.822 3.960 0.003 0.000 0.218 74 G C 1.576 176.356 174.900 -0.199 0.000 1.124 74 G CA 0.040 45.059 45.100 -0.134 0.000 0.776 74 G HN 0.280 nan 8.290 nan 0.000 0.547 75 L N 0.394 121.417 121.223 -0.335 0.000 2.465 75 L HA 0.102 4.443 4.340 0.003 0.000 0.224 75 L C 2.970 179.657 176.870 -0.304 0.000 1.145 75 L CA 0.537 55.143 54.840 -0.389 0.000 0.834 75 L CB -0.109 41.629 42.059 -0.534 0.000 0.944 75 L HN 0.275 nan 8.230 nan 0.000 0.451 76 A N -1.532 121.086 122.820 -0.337 0.000 2.169 76 A HA -0.036 4.286 4.320 0.003 0.000 0.212 76 A C 0.996 178.163 177.584 -0.695 0.000 1.153 76 A CA 0.516 52.265 52.037 -0.480 0.000 0.756 76 A CB -0.253 18.415 19.000 -0.553 0.000 0.813 76 A HN 0.425 nan 8.150 nan 0.000 0.471 77 H N -0.377 118.601 119.070 -0.154 0.000 2.551 77 H HA 0.299 4.857 4.556 0.003 0.000 0.238 77 H C 0.692 175.943 175.328 -0.129 0.000 1.345 77 H CA -0.362 55.603 56.048 -0.138 0.000 1.105 77 H CB 0.006 29.670 29.762 -0.165 0.000 1.805 77 H HN 0.293 nan 8.280 nan 0.000 0.553 78 L N 0.088 121.257 121.223 -0.090 0.000 2.191 78 L HA -0.179 4.163 4.340 0.003 0.000 0.212 78 L C 0.839 177.674 176.870 -0.059 0.000 1.103 78 L CA 1.713 56.492 54.840 -0.101 0.000 0.769 78 L CB -0.101 41.868 42.059 -0.150 0.000 0.908 78 L HN 0.312 nan 8.230 nan 0.000 0.438 79 D N -2.169 118.209 120.400 -0.035 0.000 2.328 79 D HA -0.039 4.603 4.640 0.003 0.000 0.221 79 D C 0.625 176.918 176.300 -0.012 0.000 1.072 79 D CA 0.100 54.088 54.000 -0.020 0.000 0.850 79 D CB -0.024 40.769 40.800 -0.011 0.000 0.922 79 D HN 0.078 nan 8.370 nan 0.000 0.516 80 N N 0.323 119.020 118.700 -0.005 0.000 2.622 80 N HA 0.141 4.883 4.740 0.003 0.000 0.293 80 N C 0.436 175.929 175.510 -0.028 0.000 1.788 80 N CA -0.094 52.941 53.050 -0.024 0.000 0.860 80 N CB 0.113 38.578 38.487 -0.036 0.000 1.388 80 N HN 0.018 nan 8.380 nan 0.000 0.496 81 L N 0.065 121.289 121.223 0.001 0.000 2.046 81 L HA -0.095 4.247 4.340 0.003 0.000 0.208 81 L C 2.046 178.975 176.870 0.098 0.000 1.077 81 L CA 1.092 55.983 54.840 0.084 0.000 0.747 81 L CB -0.144 41.957 42.059 0.070 0.000 0.896 81 L HN 0.265 nan 8.230 nan 0.000 0.432 82 K N 0.030 120.424 120.400 -0.010 0.000 2.057 82 K HA -0.121 4.201 4.320 0.003 0.000 0.207 82 K C 2.158 178.758 176.600 -0.000 0.000 1.049 82 K CA 1.352 57.616 56.287 -0.038 0.000 0.931 82 K CB -0.484 31.873 32.500 -0.239 0.000 0.714 82 K HN 0.400 nan 8.250 nan 0.000 0.440 83 G N 0.687 109.460 108.800 -0.046 0.000 2.418 83 G HA2 -0.242 3.720 3.960 0.003 0.000 0.217 83 G HA3 -0.242 3.720 3.960 0.003 0.000 0.217 83 G C 1.506 176.330 174.900 -0.127 0.000 1.158 83 G CA 1.274 46.333 45.100 -0.068 0.000 0.771 83 G HN 0.215 nan 8.290 nan 0.000 0.545 84 T N 0.664 115.093 114.554 -0.209 0.000 2.788 84 T HA -0.057 4.294 4.350 0.003 0.000 0.268 84 T C 1.662 176.067 174.700 -0.491 0.000 1.044 84 T CA 0.942 62.782 62.100 -0.435 0.000 1.139 84 T CB -0.243 68.264 68.868 -0.601 0.000 0.867 84 T HN 0.232 nan 8.240 nan 0.000 0.454 85 F N 0.475 120.373 119.950 -0.085 0.000 2.695 85 F HA 0.521 5.051 4.527 0.004 0.000 0.303 85 F C 2.038 177.825 175.800 -0.021 0.000 1.091 85 F CA -0.727 57.231 58.000 -0.070 0.000 1.300 85 F CB -0.514 38.415 39.000 -0.118 0.000 1.071 85 F HN 0.068 nan 8.300 nan 0.000 0.578 86 A N 0.067 122.961 122.820 0.123 0.000 1.873 86 A HA -0.235 4.087 4.320 0.003 0.000 0.218 86 A C 2.304 179.952 177.584 0.108 0.000 1.193 86 A CA 2.698 54.811 52.037 0.126 0.000 0.629 86 A CB -1.211 17.842 19.000 0.088 0.000 0.826 86 A HN 0.309 nan 8.150 nan 0.000 0.447 87 T N 0.156 114.751 114.554 0.069 0.000 2.821 87 T HA -0.017 4.335 4.350 0.003 0.000 0.267 87 T C 1.764 176.532 174.700 0.113 0.000 1.046 87 T CA 1.310 63.449 62.100 0.065 0.000 1.139 87 T CB -0.302 68.584 68.868 0.029 0.000 0.871 87 T HN 0.346 nan 8.240 nan 0.000 0.454 88 L N 0.758 122.079 121.223 0.163 0.000 2.156 88 L HA -0.044 4.298 4.340 0.003 0.000 0.208 88 L C 2.836 179.898 176.870 0.320 0.000 1.095 88 L CA 0.737 55.740 54.840 0.272 0.000 0.770 88 L CB -0.441 41.806 42.059 0.313 0.000 0.914 88 L HN 0.282 nan 8.230 nan 0.000 0.439 89 S N 0.072 115.901 115.700 0.215 0.000 2.345 89 S HA -0.206 4.266 4.470 0.003 0.000 0.220 89 S C 1.791 176.487 174.600 0.161 0.000 1.031 89 S CA 1.528 59.872 58.200 0.240 0.000 0.996 89 S CB -0.059 63.287 63.200 0.242 0.000 0.882 89 S HN 0.453 nan 8.310 nan 0.000 0.445 90 E N 0.524 120.785 120.200 0.102 0.000 2.070 90 E HA -0.186 4.166 4.350 0.003 0.000 0.197 90 E C 2.094 178.686 176.600 -0.014 0.000 1.004 90 E CA 1.444 57.861 56.400 0.028 0.000 0.805 90 E CB -0.349 29.373 29.700 0.037 0.000 0.744 90 E HN 0.391 nan 8.360 nan 0.000 0.451 91 L N 0.635 121.881 121.223 0.038 0.000 2.017 91 L HA -0.196 4.146 4.340 0.003 0.000 0.208 91 L C 2.025 178.833 176.870 -0.104 0.000 1.073 91 L CA 2.027 56.851 54.840 -0.028 0.000 0.745 91 L CB -0.431 41.629 42.059 0.003 0.000 0.894 91 L HN 0.103 nan 8.230 nan 0.000 0.432 92 H N -2.187 116.878 119.070 -0.008 0.000 2.387 92 H HA -0.187 4.371 4.556 0.003 0.000 0.299 92 H C 2.386 177.618 175.328 -0.160 0.000 1.090 92 H CA 1.911 57.989 56.048 0.051 0.000 1.332 92 H CB -0.523 29.473 29.762 0.389 0.000 1.386 92 H HN 0.573 nan 8.280 nan 0.000 0.516 93 C N 0.357 119.408 119.300 -0.415 0.000 2.543 93 C HA -0.085 4.377 4.460 0.003 0.000 0.281 93 C C 2.270 177.016 174.990 -0.407 0.000 1.276 93 C CA 0.993 59.516 59.018 -0.825 0.000 1.700 93 C CB -0.491 26.492 27.740 -1.262 0.000 2.093 93 C HN 0.532 nan 8.230 nan 0.000 0.488 94 D N 0.447 120.677 120.400 -0.283 0.000 2.144 94 D HA -0.057 4.585 4.640 0.003 0.000 0.200 94 D C 2.196 178.315 176.300 -0.303 0.000 0.978 94 D CA 1.208 55.110 54.000 -0.164 0.000 0.833 94 D CB -0.246 40.536 40.800 -0.030 0.000 0.961 94 D HN 0.548 nan 8.370 nan 0.000 0.470 95 K N -0.310 119.862 120.400 -0.379 0.000 2.367 95 K HA 0.241 4.563 4.320 0.003 0.000 0.198 95 K C 2.140 178.417 176.600 -0.539 0.000 1.132 95 K CA 0.049 56.111 56.287 -0.375 0.000 0.941 95 K CB 0.326 32.730 32.500 -0.161 0.000 1.052 95 K HN 0.160 nan 8.250 nan 0.000 0.507 96 L N 0.741 121.690 121.223 -0.458 0.000 2.446 96 L HA 0.101 4.443 4.340 0.003 0.000 0.219 96 L C -0.209 176.576 176.870 -0.142 0.000 1.116 96 L CA 0.150 54.823 54.840 -0.278 0.000 0.844 96 L CB -0.585 41.301 42.059 -0.289 0.000 0.970 96 L HN 0.306 nan 8.230 nan 0.000 0.457 97 H N -0.955 118.154 119.070 0.064 0.000 2.692 97 H HA -0.109 4.449 4.556 0.003 0.000 0.316 97 H C -0.204 175.288 175.328 0.274 0.000 1.176 97 H CA 0.117 56.247 56.048 0.137 0.000 1.142 97 H CB -2.137 27.690 29.762 0.108 0.000 1.475 97 H HN 0.085 nan 8.280 nan 0.000 0.423 98 V N 1.640 121.691 119.914 0.229 0.000 2.385 98 V HA 0.020 4.142 4.120 0.003 0.000 0.269 98 V C 1.056 177.230 176.094 0.133 0.000 1.043 98 V CA -0.474 61.852 62.300 0.043 0.000 0.906 98 V CB 1.700 33.384 31.823 -0.231 0.000 0.995 98 V HN 0.296 nan 8.190 nan 0.000 0.467 99 D N 8.010 128.493 120.400 0.139 0.000 2.472 99 D HA 0.059 4.701 4.640 0.003 0.000 0.248 99 D C -1.478 174.632 176.300 -0.317 0.000 1.174 99 D CA -1.557 52.446 54.000 0.004 0.000 0.883 99 D CB 1.867 42.709 40.800 0.071 0.000 1.149 99 D HN 0.245 nan 8.370 nan 0.000 0.488 100 P HA -0.134 nan 4.420 nan 0.000 0.223 100 P C 0.969 178.050 177.300 -0.365 0.000 1.144 100 P CA 0.720 63.475 63.100 -0.574 0.000 0.783 100 P CB 0.331 31.792 31.700 -0.397 0.000 0.771 101 E N 0.156 120.224 120.200 -0.220 0.000 2.160 101 E HA -0.189 4.163 4.350 0.003 0.000 0.195 101 E C 1.780 178.286 176.600 -0.158 0.000 0.991 101 E CA 1.138 57.465 56.400 -0.123 0.000 0.810 101 E CB -0.919 28.754 29.700 -0.045 0.000 0.742 101 E HN 0.152 nan 8.360 nan 0.000 0.466 102 N N -0.403 118.136 118.700 -0.268 0.000 2.205 102 N HA -0.159 4.583 4.740 0.003 0.000 0.186 102 N C 1.365 176.744 175.510 -0.218 0.000 1.015 102 N CA 1.072 53.971 53.050 -0.251 0.000 0.862 102 N CB -0.279 38.014 38.487 -0.323 0.000 0.986 102 N HN 0.246 nan 8.380 nan 0.000 0.429 103 F N 1.280 121.188 119.950 -0.070 0.000 2.186 103 F HA 0.016 4.544 4.527 0.002 0.000 0.299 103 F C 2.561 178.320 175.800 -0.067 0.000 1.090 103 F CA 0.521 58.469 58.000 -0.087 0.000 1.307 103 F CB -0.680 38.240 39.000 -0.132 0.000 1.019 103 F HN 0.006 nan 8.300 nan 0.000 0.489 104 R N 0.776 121.326 120.500 0.085 0.000 2.073 104 R HA -0.093 4.249 4.340 0.003 0.000 0.229 104 R C 2.103 178.394 176.300 -0.016 0.000 1.120 104 R CA 1.141 57.262 56.100 0.035 0.000 0.967 104 R CB -0.444 29.861 30.300 0.009 0.000 0.862 104 R HN 0.296 nan 8.270 nan 0.000 0.436 105 L N 0.769 121.935 121.223 -0.094 0.000 2.046 105 L HA -0.189 4.153 4.340 0.003 0.000 0.208 105 L C 2.489 179.320 176.870 -0.064 0.000 1.077 105 L CA 0.670 55.386 54.840 -0.208 0.000 0.747 105 L CB -0.483 41.320 42.059 -0.427 0.000 0.896 105 L HN 0.268 nan 8.230 nan 0.000 0.432 106 L N 0.309 121.525 121.223 -0.011 0.000 2.083 106 L HA -0.069 4.273 4.340 0.003 0.000 0.209 106 L C 2.328 179.210 176.870 0.019 0.000 1.083 106 L CA 2.031 56.888 54.840 0.027 0.000 0.752 106 L CB -1.079 41.013 42.059 0.056 0.000 0.899 106 L HN 0.132 nan 8.230 nan 0.000 0.433 107 G N -0.727 108.097 108.800 0.039 0.000 2.418 107 G HA2 -0.307 3.655 3.960 0.003 0.000 0.217 107 G HA3 -0.307 3.655 3.960 0.003 0.000 0.217 107 G C 1.447 176.388 174.900 0.069 0.000 1.158 107 G CA 0.831 45.964 45.100 0.056 0.000 0.771 107 G HN 0.450 nan 8.290 nan 0.000 0.545 108 N N 0.248 118.988 118.700 0.068 0.000 2.216 108 N HA -0.069 4.673 4.740 0.003 0.000 0.183 108 N C 2.329 177.894 175.510 0.092 0.000 1.017 108 N CA 0.887 53.992 53.050 0.091 0.000 0.861 108 N CB -0.413 38.128 38.487 0.091 0.000 0.986 108 N HN 0.184 nan 8.380 nan 0.000 0.428 109 V N 1.409 121.379 119.914 0.094 0.000 2.407 109 V HA -0.160 3.962 4.120 0.003 0.000 0.248 109 V C 2.327 178.422 176.094 0.002 0.000 1.055 109 V CA 0.911 63.251 62.300 0.066 0.000 1.049 109 V CB -0.492 31.382 31.823 0.084 0.000 0.662 109 V HN 0.195 nan 8.190 nan 0.000 0.455 110 L N 0.104 121.318 121.223 -0.016 0.000 2.017 110 L HA -0.115 4.227 4.340 0.003 0.000 0.208 110 L C 2.375 179.208 176.870 -0.062 0.000 1.073 110 L CA 1.915 56.718 54.840 -0.062 0.000 0.745 110 L CB -0.588 41.398 42.059 -0.122 0.000 0.894 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 V N -1.014 118.903 119.914 0.006 0.000 2.287 111 V HA -0.373 3.749 4.120 0.003 0.000 0.248 111 V C 2.673 178.699 176.094 -0.113 0.000 1.053 111 V CA 1.949 64.253 62.300 0.006 0.000 1.027 111 V CB -0.956 30.984 31.823 0.195 0.000 0.646 111 V HN 0.656 nan 8.190 nan 0.000 0.447 112 C N -0.613 118.668 119.300 -0.032 0.000 2.413 112 C HA -0.122 4.340 4.460 0.003 0.000 0.276 112 C C 2.759 177.695 174.990 -0.090 0.000 1.248 112 C CA 0.987 59.979 59.018 -0.043 0.000 1.742 112 C CB -0.899 26.832 27.740 -0.015 0.000 2.017 112 C HN 0.456 nan 8.230 nan 0.000 0.481 113 V N 0.916 120.772 119.914 -0.096 0.000 2.358 113 V HA -0.203 3.919 4.120 0.003 0.000 0.246 113 V C 2.315 178.316 176.094 -0.155 0.000 1.047 113 V CA 1.799 64.051 62.300 -0.080 0.000 1.035 113 V CB -0.618 31.150 31.823 -0.091 0.000 0.658 113 V HN 0.552 nan 8.190 nan 0.000 0.452 114 L N 0.201 121.245 121.223 -0.299 0.000 2.046 114 L HA -0.167 4.175 4.340 0.003 0.000 0.208 114 L C 2.759 179.313 176.870 -0.527 0.000 1.077 114 L CA 1.566 56.164 54.840 -0.403 0.000 0.747 114 L CB -0.884 40.772 42.059 -0.671 0.000 0.896 114 L HN 0.359 nan 8.230 nan 0.000 0.432 115 A N -0.919 121.464 122.820 -0.729 0.000 1.908 115 A HA -0.291 4.031 4.320 0.003 0.000 0.218 115 A C 2.245 179.826 177.584 -0.004 0.000 1.181 115 A CA 1.826 53.688 52.037 -0.293 0.000 0.627 115 A CB -1.011 17.979 19.000 -0.016 0.000 0.818 115 A HN 0.532 nan 8.150 nan 0.000 0.445 116 H N -2.276 116.718 119.070 -0.128 0.000 2.353 116 H HA -0.224 4.334 4.556 0.003 0.000 0.300 116 H C 2.198 177.457 175.328 -0.116 0.000 1.090 116 H CA 1.945 57.939 56.048 -0.090 0.000 1.327 116 H CB -0.040 29.669 29.762 -0.090 0.000 1.383 116 H HN 0.743 nan 8.280 nan 0.000 0.508 117 H N -0.628 118.250 119.070 -0.320 0.000 2.326 117 H HA -0.102 4.456 4.556 0.003 0.000 0.301 117 H C 1.439 176.438 175.328 -0.548 0.000 1.081 117 H CA 2.071 57.783 56.048 -0.559 0.000 1.334 117 H CB -0.132 29.193 29.762 -0.728 0.000 1.385 117 H HN 0.229 nan 8.280 nan 0.000 0.504 118 F N -0.023 119.846 119.950 -0.135 0.000 2.754 118 F HA 0.231 4.760 4.527 0.003 0.000 0.297 118 F C 2.009 177.789 175.800 -0.032 0.000 1.122 118 F CA 0.630 58.576 58.000 -0.091 0.000 1.400 118 F CB -0.150 38.885 39.000 0.059 0.000 1.117 118 F HN 0.471 nan 8.300 nan 0.000 0.587 119 G N 1.808 110.680 108.800 0.120 0.000 2.634 119 G HA2 -0.465 3.497 3.960 0.003 0.000 0.309 119 G HA3 -0.465 3.497 3.960 0.003 0.000 0.309 119 G C 1.442 176.447 174.900 0.175 0.000 1.265 119 G CA 0.778 45.946 45.100 0.113 0.000 0.998 119 G HN 0.447 nan 8.290 nan 0.000 0.551 120 K N 1.039 121.510 120.400 0.118 0.000 2.360 120 K HA -0.046 4.276 4.320 0.003 0.000 0.201 120 K C 2.076 178.746 176.600 0.116 0.000 1.046 120 K CA 2.092 58.443 56.287 0.106 0.000 0.940 120 K CB -0.109 32.429 32.500 0.065 0.000 0.748 120 K HN 0.643 nan 8.250 nan 0.000 0.465 121 E N 0.452 120.740 120.200 0.148 0.000 2.204 121 E HA -0.136 4.216 4.350 0.003 0.000 0.194 121 E C -0.183 176.503 176.600 0.144 0.000 0.989 121 E CA 0.247 56.720 56.400 0.122 0.000 0.824 121 E CB -0.005 29.772 29.700 0.127 0.000 0.756 121 E HN 0.358 nan 8.360 nan 0.000 0.477 122 F N 2.821 122.810 119.950 0.066 0.000 2.661 122 F HA 0.069 4.598 4.527 0.003 0.000 0.356 122 F C 0.280 176.113 175.800 0.056 0.000 1.244 122 F CA -0.169 57.864 58.000 0.055 0.000 1.290 122 F CB -0.537 38.529 39.000 0.110 0.000 1.677 122 F HN -0.156 nan 8.300 nan 0.000 0.649 123 T N 1.626 116.103 114.554 -0.128 0.000 2.726 123 T HA 0.210 4.562 4.350 0.003 0.000 0.294 123 T C -1.550 173.030 174.700 -0.201 0.000 1.013 123 T CA -1.377 60.660 62.100 -0.104 0.000 0.996 123 T CB 0.939 69.768 68.868 -0.065 0.000 1.016 123 T HN 0.151 nan 8.240 nan 0.000 0.529 124 P HA -0.016 nan 4.420 nan 0.000 0.215 124 P C -1.484 175.747 177.300 -0.115 0.000 1.157 124 P CA 1.326 64.370 63.100 -0.094 0.000 0.874 124 P CB -1.188 30.490 31.700 -0.036 0.000 0.790 125 P HA -0.105 nan 4.420 nan 0.000 0.217 125 P C 1.629 178.865 177.300 -0.107 0.000 1.150 125 P CA 1.051 64.103 63.100 -0.079 0.000 0.832 125 P CB -0.432 31.234 31.700 -0.057 0.000 0.787 126 V N -0.042 119.771 119.914 -0.168 0.000 2.358 126 V HA -0.268 3.854 4.120 0.003 0.000 0.246 126 V C 2.716 178.659 176.094 -0.252 0.000 1.047 126 V CA 1.964 64.158 62.300 -0.176 0.000 1.035 126 V CB -1.206 30.484 31.823 -0.222 0.000 0.658 126 V HN 0.197 nan 8.190 nan 0.000 0.452 127 Q N 0.103 119.565 119.800 -0.563 0.000 2.050 127 Q HA -0.220 4.122 4.340 0.003 0.000 0.202 127 Q C 2.254 178.232 176.000 -0.037 0.000 0.980 127 Q CA 2.082 57.617 55.803 -0.445 0.000 0.840 127 Q CB -0.319 28.208 28.738 -0.352 0.000 0.898 127 Q HN 0.601 nan 8.270 nan 0.000 0.424 128 A N 1.023 123.809 122.820 -0.056 0.000 1.917 128 A HA -0.195 4.127 4.320 0.003 0.000 0.219 128 A C 2.336 179.925 177.584 0.008 0.000 1.182 128 A CA 1.999 54.033 52.037 -0.005 0.000 0.633 128 A CB -1.164 17.823 19.000 -0.022 0.000 0.819 128 A HN 0.609 nan 8.150 nan 0.000 0.448 129 A N -1.559 121.252 122.820 -0.015 0.000 1.883 129 A HA -0.124 4.198 4.320 0.003 0.000 0.217 129 A C 2.105 179.655 177.584 -0.056 0.000 1.186 129 A CA 1.655 53.656 52.037 -0.059 0.000 0.624 129 A CB -0.885 18.060 19.000 -0.092 0.000 0.822 129 A HN 0.593 nan 8.150 nan 0.000 0.444 130 Y N 0.311 120.644 120.300 0.054 0.000 2.274 130 Y HA -0.215 4.337 4.550 0.003 0.000 0.290 130 Y C 2.862 178.845 175.900 0.138 0.000 1.145 130 Y CA 1.692 59.885 58.100 0.156 0.000 1.203 130 Y CB -0.054 38.608 38.460 0.337 0.000 0.984 130 Y HN 0.344 nan 8.280 nan 0.000 0.533 131 Q N 0.513 120.447 119.800 0.224 0.000 2.084 131 Q HA -0.199 4.143 4.340 0.003 0.000 0.202 131 Q C 2.024 178.076 176.000 0.086 0.000 0.978 131 Q CA 1.465 57.360 55.803 0.153 0.000 0.844 131 Q CB -0.332 28.474 28.738 0.114 0.000 0.898 131 Q HN 0.522 nan 8.270 nan 0.000 0.426 132 K N 0.098 120.519 120.400 0.034 0.000 2.057 132 K HA -0.092 4.230 4.320 0.003 0.000 0.207 132 K C 2.250 178.835 176.600 -0.024 0.000 1.049 132 K CA 1.254 57.537 56.287 -0.007 0.000 0.931 132 K CB -0.142 32.332 32.500 -0.043 0.000 0.714 132 K HN -0.015 nan 8.250 nan 0.000 0.440 133 V N 1.534 121.420 119.914 -0.046 0.000 2.261 133 V HA -0.238 3.883 4.120 0.003 0.000 0.246 133 V C 2.432 178.538 176.094 0.019 0.000 1.047 133 V CA 2.029 64.282 62.300 -0.079 0.000 1.015 133 V CB -0.597 31.126 31.823 -0.167 0.000 0.642 133 V HN 0.269 nan 8.190 nan 0.000 0.446 134 V N -0.796 119.209 119.914 0.151 0.000 2.515 134 V HA -0.084 4.038 4.120 0.003 0.000 0.250 134 V C 2.447 178.591 176.094 0.082 0.000 1.058 134 V CA 1.787 64.204 62.300 0.195 0.000 1.064 134 V CB -1.258 30.703 31.823 0.230 0.000 0.675 134 V HN 0.379 nan 8.190 nan 0.000 0.461 135 A N 1.489 124.342 122.820 0.056 0.000 1.902 135 A HA 0.066 4.388 4.320 0.003 0.000 0.217 135 A C 2.416 179.992 177.584 -0.012 0.000 1.181 135 A CA 1.979 54.032 52.037 0.026 0.000 0.623 135 A CB -1.548 17.468 19.000 0.026 0.000 0.818 135 A HN 0.701 nan 8.150 nan 0.000 0.443 136 G N -0.530 108.250 108.800 -0.032 0.000 2.418 136 G HA2 -0.129 3.833 3.960 0.003 0.000 0.217 136 G HA3 -0.129 3.833 3.960 0.003 0.000 0.217 136 G C 1.513 176.346 174.900 -0.112 0.000 1.158 136 G CA 1.314 46.376 45.100 -0.063 0.000 0.771 136 G HN 0.323 nan 8.290 nan 0.000 0.545 137 V N 1.499 121.314 119.914 -0.165 0.000 2.358 137 V HA -0.106 4.016 4.120 0.003 0.000 0.246 137 V C 3.318 179.185 176.094 -0.379 0.000 1.047 137 V CA 1.990 64.078 62.300 -0.353 0.000 1.035 137 V CB -0.833 30.771 31.823 -0.364 0.000 0.658 137 V HN 0.477 nan 8.190 nan 0.000 0.452 138 A N 0.342 123.053 122.820 -0.182 0.000 1.902 138 A HA -0.222 4.100 4.320 0.003 0.000 0.217 138 A C 2.057 179.578 177.584 -0.105 0.000 1.181 138 A CA 2.035 53.999 52.037 -0.121 0.000 0.623 138 A CB -0.668 18.360 19.000 0.047 0.000 0.818 138 A HN 0.573 nan 8.150 nan 0.000 0.443 139 N N 0.416 119.075 118.700 -0.069 0.000 2.166 139 N HA -0.073 4.669 4.740 0.003 0.000 0.186 139 N C 1.826 177.320 175.510 -0.026 0.000 1.019 139 N CA 1.514 54.549 53.050 -0.025 0.000 0.856 139 N CB -0.536 37.941 38.487 -0.017 0.000 0.993 139 N HN 0.470 nan 8.380 nan 0.000 0.426 140 A N 0.739 123.501 122.820 -0.097 0.000 1.898 140 A HA -0.009 4.313 4.320 0.003 0.000 0.216 140 A C 2.280 179.830 177.584 -0.056 0.000 1.181 140 A CA 0.853 52.859 52.037 -0.052 0.000 0.620 140 A CB -0.676 18.311 19.000 -0.022 0.000 0.819 140 A HN 0.223 nan 8.150 nan 0.000 0.442 141 L N -0.985 120.044 121.223 -0.323 0.000 2.201 141 L HA -0.089 4.253 4.340 0.003 0.000 0.212 141 L C 2.673 179.491 176.870 -0.088 0.000 1.105 141 L CA 0.841 55.405 54.840 -0.461 0.000 0.775 141 L CB -0.212 40.999 42.059 -1.413 0.000 0.913 141 L HN 0.424 nan 8.230 nan 0.000 0.440 142 A N -2.045 120.769 122.820 -0.009 0.000 2.238 142 A HA -0.110 4.212 4.320 0.003 0.000 0.210 142 A C 2.072 179.783 177.584 0.212 0.000 1.179 142 A CA 0.115 52.160 52.037 0.013 0.000 0.827 142 A CB -0.716 18.236 19.000 -0.080 0.000 0.856 142 A HN 0.426 nan 8.150 nan 0.000 0.488 143 H N 0.389 119.534 119.070 0.126 0.000 2.421 143 H HA -0.027 4.530 4.556 0.002 0.000 0.298 143 H C 0.595 176.035 175.328 0.187 0.000 1.087 143 H CA 1.319 57.444 56.048 0.128 0.000 1.330 143 H CB 0.276 30.085 29.762 0.077 0.000 1.388 143 H HN 0.178 nan 8.280 nan 0.000 0.526 144 K N 0.670 121.165 120.400 0.158 0.000 2.417 144 K HA 0.020 4.342 4.320 0.003 0.000 0.196 144 K C -0.464 176.266 176.600 0.218 0.000 1.023 144 K CA -0.218 56.121 56.287 0.088 0.000 1.122 144 K CB -0.392 32.180 32.500 0.121 0.000 0.850 144 K HN 0.211 nan 8.250 nan 0.000 0.521 145 Y N 1.638 121.991 120.300 0.088 0.000 2.397 145 Y HA 0.038 4.590 4.550 0.004 0.000 0.335 145 Y C 1.198 177.168 175.900 0.116 0.000 1.213 145 Y CA -0.022 58.135 58.100 0.096 0.000 1.391 145 Y CB 0.429 38.930 38.460 0.069 0.000 1.293 145 Y HN 0.299 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.558 4.556 0.003 0.000 0.296 146 H CA 0.000 56.085 56.048 0.062 0.000 1.023 146 H CB 0.000 29.772 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496