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 2awb_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE KAEAAAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 R N 1.293 121.896 120.500 0.172 0.000 2.858 2 R HA 0.516 4.856 4.340 0.000 0.000 0.252 2 R C -2.322 174.200 176.300 0.369 0.000 1.063 2 R CA -0.152 56.055 56.100 0.178 0.000 0.955 2 R CB 1.470 31.825 30.300 0.092 0.000 1.259 2 R HN 0.918 nan 8.270 nan 0.000 0.477 3 H N 1.681 120.753 119.070 0.003 0.000 3.043 3 H HA 0.662 5.218 4.556 0.000 0.000 0.302 3 H C -0.392 174.938 175.328 0.003 0.000 1.506 3 H CA -1.310 54.740 56.048 0.003 0.000 1.282 3 H CB 1.828 31.593 29.762 0.004 0.000 1.914 3 H HN 0.557 nan 8.280 nan 0.000 0.625 4 R N 0.323 120.913 120.500 0.150 0.000 2.764 4 R HA 0.205 4.545 4.340 0.000 0.000 0.270 4 R C -1.010 175.327 176.300 0.061 0.000 1.014 4 R CA -1.077 55.068 56.100 0.075 0.000 0.904 4 R CB 0.602 30.928 30.300 0.044 0.000 1.236 4 R HN 0.570 nan 8.270 nan 0.000 0.466 5 K N 1.235 121.658 120.400 0.039 0.000 4.581 5 K HA -0.130 4.190 4.320 0.000 0.000 0.265 5 K C -0.287 176.332 176.600 0.032 0.000 0.691 5 K CA 0.823 57.127 56.287 0.029 0.000 0.578 5 K CB -0.860 31.652 32.500 0.019 0.000 2.166 5 K HN 0.479 nan 8.250 nan 0.000 0.385 6 S N 0.804 116.529 115.700 0.043 0.000 2.582 6 S HA 0.098 4.568 4.470 0.000 0.000 0.249 6 S C 0.812 175.429 174.600 0.029 0.000 1.072 6 S CA -0.019 58.208 58.200 0.046 0.000 1.115 6 S CB 0.360 63.606 63.200 0.077 0.000 0.790 6 S HN 0.693 nan 8.310 nan 0.000 0.459 7 G N 2.936 111.747 108.800 0.019 0.000 2.548 7 G HA2 -0.022 3.938 3.960 0.000 0.000 0.243 7 G HA3 -0.022 3.938 3.960 0.000 0.000 0.243 7 G C 0.065 174.968 174.900 0.006 0.000 0.801 7 G CA 0.190 45.295 45.100 0.008 0.000 0.977 7 G HN 0.508 nan 8.290 nan 0.000 0.363 8 R N -0.423 120.076 120.500 -0.001 0.000 4.133 8 R HA -0.109 4.231 4.340 0.000 0.000 0.372 8 R C 0.236 176.547 176.300 0.019 0.000 0.292 8 R CA 0.796 56.895 56.100 -0.001 0.000 1.200 8 R CB -1.115 29.185 30.300 -0.001 0.000 1.259 8 R HN 1.181 nan 8.270 nan 0.000 0.452 9 Q N 0.140 119.963 119.800 0.037 0.000 2.572 9 Q HA 0.836 5.176 4.340 0.000 0.000 0.284 9 Q C -0.630 175.405 176.000 0.058 0.000 1.091 9 Q CA -1.139 54.688 55.803 0.040 0.000 0.840 9 Q CB 1.553 30.313 28.738 0.037 0.000 1.433 9 Q HN 0.424 nan 8.270 nan 0.000 0.471 10 L N -0.428 120.819 121.223 0.040 0.000 2.376 10 L HA 0.483 4.823 4.340 0.000 0.000 0.267 10 L C -0.624 176.268 176.870 0.037 0.000 1.035 10 L CA 0.037 54.900 54.840 0.039 0.000 0.800 10 L CB 1.488 43.559 42.059 0.021 0.000 1.290 10 L HN 1.023 nan 8.230 nan 0.000 0.462 11 N N -1.287 117.432 118.700 0.033 0.000 2.450 11 N HA 0.170 4.910 4.740 0.000 0.000 0.317 11 N C -0.527 175.002 175.510 0.032 0.000 0.651 11 N CA -0.461 52.605 53.050 0.027 0.000 1.030 11 N CB 0.828 39.326 38.487 0.018 0.000 2.010 11 N HN 0.373 nan 8.380 nan 0.000 1.425 12 R N 0.959 121.492 120.500 0.055 0.000 3.315 12 R HA 0.383 4.723 4.340 0.000 0.000 0.239 12 R C -0.986 175.341 176.300 0.045 0.000 1.532 12 R CA -0.714 55.417 56.100 0.051 0.000 1.033 12 R CB -0.275 30.087 30.300 0.103 0.000 1.586 12 R HN 0.189 nan 8.270 nan 0.000 0.512 13 N N 0.405 119.127 118.700 0.036 0.000 2.381 13 N HA -0.057 4.683 4.740 0.000 0.000 0.241 13 N C 0.238 175.779 175.510 0.052 0.000 1.279 13 N CA 0.494 53.562 53.050 0.031 0.000 0.896 13 N CB 0.561 39.054 38.487 0.010 0.000 1.118 13 N HN 0.587 nan 8.380 nan 0.000 0.438 14 S N 0.706 116.429 115.700 0.038 0.000 2.381 14 S HA -0.297 4.173 4.470 0.000 0.000 0.230 14 S C 1.899 176.526 174.600 0.044 0.000 1.052 14 S CA 1.717 59.940 58.200 0.040 0.000 1.068 14 S CB -0.776 62.443 63.200 0.030 0.000 0.918 14 S HN 0.782 nan 8.310 nan 0.000 0.448 15 S N 1.044 116.770 115.700 0.043 0.000 2.368 15 S HA -0.216 4.254 4.470 0.000 0.000 0.224 15 S C 1.895 176.533 174.600 0.063 0.000 1.029 15 S CA 1.447 59.673 58.200 0.043 0.000 0.988 15 S CB -0.678 62.543 63.200 0.034 0.000 0.838 15 S HN 0.704 nan 8.310 nan 0.000 0.462 16 H N 1.888 120.930 119.070 -0.047 0.000 2.265 16 H HA -0.061 4.495 4.556 0.000 0.000 0.295 16 H C 2.266 177.512 175.328 -0.135 0.000 1.084 16 H CA 2.514 58.512 56.048 -0.084 0.000 1.261 16 H CB -0.397 29.310 29.762 -0.091 0.000 1.360 16 H HN 0.410 nan 8.280 nan 0.000 0.487 17 R N -0.203 120.176 120.500 -0.201 0.000 2.080 17 R HA -0.193 4.147 4.340 0.000 0.000 0.236 17 R C 2.358 178.533 176.300 -0.209 0.000 1.137 17 R CA 1.761 57.625 56.100 -0.393 0.000 0.943 17 R CB -0.444 29.802 30.300 -0.090 0.000 0.846 17 R HN 0.593 nan 8.270 nan 0.000 0.431 18 Q N 0.357 120.160 119.800 0.004 0.000 2.557 18 Q HA 0.045 4.385 4.340 0.000 0.000 0.217 18 Q C 1.135 177.141 176.000 0.009 0.000 0.978 18 Q CA 1.284 57.132 55.803 0.075 0.000 0.950 18 Q CB 0.329 29.105 28.738 0.062 0.000 0.991 18 Q HN 0.340 nan 8.270 nan 0.000 0.533 19 A N -0.132 122.637 122.820 -0.085 0.000 2.026 19 A HA 0.237 4.557 4.320 0.000 0.000 0.198 19 A C 1.810 179.305 177.584 -0.149 0.000 1.390 19 A CA 0.365 52.357 52.037 -0.075 0.000 0.915 19 A CB -0.214 18.773 19.000 -0.023 0.000 0.974 19 A HN 0.425 nan 8.150 nan 0.000 0.477 20 M N -1.060 118.317 119.600 -0.372 0.000 2.099 20 M HA -0.030 4.450 4.480 0.000 0.000 0.262 20 M C 1.418 177.538 176.300 -0.300 0.000 1.067 20 M CA 1.950 56.971 55.300 -0.466 0.000 1.124 20 M CB -0.251 31.806 32.600 -0.905 0.000 1.353 20 M HN 0.286 nan 8.290 nan 0.000 0.410 21 F N 0.597 120.464 119.950 -0.138 0.000 2.250 21 F HA -0.142 4.385 4.527 0.000 0.000 0.301 21 F C 2.546 178.305 175.800 -0.068 0.000 1.077 21 F CA 1.392 59.337 58.000 -0.092 0.000 1.348 21 F CB -0.995 37.956 39.000 -0.081 0.000 1.040 21 F HN 0.243 nan 8.300 nan 0.000 0.509 22 R N 0.578 121.127 120.500 0.082 0.000 2.096 22 R HA -0.147 4.193 4.340 0.000 0.000 0.235 22 R C 2.037 178.353 176.300 0.028 0.000 1.127 22 R CA 1.672 57.796 56.100 0.040 0.000 0.968 22 R CB -0.175 30.127 30.300 0.005 0.000 0.861 22 R HN 0.219 nan 8.270 nan 0.000 0.440 23 N N -0.003 118.700 118.700 0.005 0.000 2.207 23 N HA -0.150 4.590 4.740 0.000 0.000 0.182 23 N C 1.690 177.213 175.510 0.021 0.000 1.020 23 N CA 1.322 54.374 53.050 0.004 0.000 0.858 23 N CB -0.196 38.276 38.487 -0.025 0.000 0.991 23 N HN 0.215 nan 8.380 nan 0.000 0.427 24 M N 1.600 121.221 119.600 0.035 0.000 2.066 24 M HA -0.077 4.403 4.480 0.000 0.000 0.259 24 M C 2.124 178.463 176.300 0.065 0.000 1.074 24 M CA 1.734 57.074 55.300 0.066 0.000 1.114 24 M CB -0.405 32.287 32.600 0.154 0.000 1.306 24 M HN 0.137 nan 8.290 nan 0.000 0.411 25 A N -0.158 122.710 122.820 0.080 0.000 1.873 25 A HA -0.120 4.200 4.320 0.000 0.000 0.218 25 A C 2.355 179.947 177.584 0.014 0.000 1.193 25 A CA 2.116 54.169 52.037 0.027 0.000 0.629 25 A CB -2.051 16.956 19.000 0.011 0.000 0.826 25 A HN 0.701 nan 8.150 nan 0.000 0.447 26 G N -1.222 107.593 108.800 0.025 0.000 2.462 26 G HA2 -0.135 3.825 3.960 0.000 0.000 0.220 26 G HA3 -0.135 3.825 3.960 0.000 0.000 0.220 26 G C 1.742 176.666 174.900 0.040 0.000 1.121 26 G CA 1.363 46.479 45.100 0.026 0.000 0.758 26 G HN 0.502 nan 8.290 nan 0.000 0.559 27 S N -0.129 115.602 115.700 0.051 0.000 2.387 27 S HA -0.025 4.445 4.470 0.000 0.000 0.226 27 S C 2.111 176.780 174.600 0.115 0.000 1.026 27 S CA 0.764 59.017 58.200 0.088 0.000 0.972 27 S CB -0.151 63.084 63.200 0.057 0.000 0.814 27 S HN 0.292 nan 8.310 nan 0.000 0.477 28 L N 2.843 124.098 121.223 0.053 0.000 2.012 28 L HA -0.085 4.255 4.340 0.000 0.000 0.210 28 L C 2.333 179.217 176.870 0.024 0.000 1.073 28 L CA 1.818 56.677 54.840 0.032 0.000 0.748 28 L CB -0.889 41.159 42.059 -0.018 0.000 0.891 28 L HN 0.291 nan 8.230 nan 0.000 0.431 29 V N -2.010 117.897 119.914 -0.012 0.000 2.407 29 V HA -0.234 3.886 4.120 0.000 0.000 0.248 29 V C 2.675 178.754 176.094 -0.026 0.000 1.055 29 V CA 1.894 64.166 62.300 -0.047 0.000 1.049 29 V CB -1.190 30.596 31.823 -0.062 0.000 0.662 29 V HN 0.533 nan 8.190 nan 0.000 0.455 30 R N -0.368 120.136 120.500 0.008 0.000 2.127 30 R HA -0.077 4.263 4.340 0.000 0.000 0.238 30 R C 1.426 177.592 176.300 -0.223 0.000 1.134 30 R CA 1.803 57.854 56.100 -0.081 0.000 0.975 30 R CB -0.228 30.048 30.300 -0.041 0.000 0.865 30 R HN 0.828 nan 8.270 nan 0.000 0.447 31 H N -2.512 116.546 119.070 -0.019 0.000 3.787 31 H HA 0.285 4.841 4.556 0.000 0.000 0.292 31 H C 0.851 176.161 175.328 -0.030 0.000 1.590 31 H CA 0.042 56.081 56.048 -0.015 0.000 1.496 31 H CB 0.542 30.303 29.762 -0.002 0.000 0.861 31 H HN 0.085 nan 8.280 nan 0.000 0.793 32 E N -0.060 120.228 120.200 0.147 0.000 3.100 32 E HA 0.279 4.629 4.350 0.000 0.000 0.191 32 E C -0.331 176.290 176.600 0.034 0.000 1.097 32 E CA -0.012 56.415 56.400 0.044 0.000 1.339 32 E CB 0.931 30.648 29.700 0.028 0.000 1.330 32 E HN 0.199 nan 8.360 nan 0.000 0.511 33 I N 2.416 123.012 120.570 0.043 0.000 2.392 33 I HA 0.309 4.479 4.170 0.000 0.000 0.295 33 I C -0.197 175.963 176.117 0.071 0.000 0.985 33 I CA -1.046 60.281 61.300 0.045 0.000 1.221 33 I CB 1.249 39.235 38.000 -0.024 0.000 1.366 33 I HN 0.173 nan 8.210 nan 0.000 0.467 34 I N 3.520 124.156 120.570 0.109 0.000 3.617 34 I HA 0.569 4.739 4.170 0.000 0.000 0.283 34 I C -0.480 175.710 176.117 0.121 0.000 1.160 34 I CA -1.154 60.181 61.300 0.059 0.000 1.084 34 I CB 1.351 39.356 38.000 0.007 0.000 1.365 34 I HN 0.406 nan 8.210 nan 0.000 0.494 35 K N 0.627 121.019 120.400 -0.015 0.000 2.695 35 K HA 0.558 4.878 4.320 0.000 0.000 0.255 35 K C -1.155 175.376 176.600 -0.115 0.000 1.016 35 K CA -0.052 56.146 56.287 -0.147 0.000 0.928 35 K CB 0.865 33.226 32.500 -0.232 0.000 1.235 35 K HN 0.816 nan 8.250 nan 0.000 0.467 36 T N 0.049 114.544 114.554 -0.099 0.000 2.541 36 T HA 0.530 4.880 4.350 0.000 0.000 0.222 36 T C -0.545 174.112 174.700 -0.073 0.000 0.819 36 T CA -0.652 61.409 62.100 -0.065 0.000 1.203 36 T CB 0.620 69.478 68.868 -0.018 0.000 1.640 36 T HN 0.384 nan 8.240 nan 0.000 0.507 37 T N 1.574 116.105 114.554 -0.039 0.000 2.885 37 T HA 0.424 4.774 4.350 0.000 0.000 0.285 37 T C 1.028 175.718 174.700 -0.016 0.000 1.019 37 T CA -0.627 61.451 62.100 -0.036 0.000 1.010 37 T CB 1.841 70.693 68.868 -0.026 0.000 1.022 37 T HN 0.429 nan 8.240 nan 0.000 0.466 38 L N 3.804 125.017 121.223 -0.016 0.000 1.978 38 L HA -0.007 4.333 4.340 0.000 0.000 0.218 38 L C -0.984 175.890 176.870 0.006 0.000 1.075 38 L CA 2.274 57.112 54.840 -0.004 0.000 0.767 38 L CB -1.490 40.568 42.059 -0.002 0.000 0.890 38 L HN 0.463 nan 8.230 nan 0.000 0.434 39 P HA -0.210 nan 4.420 nan 0.000 0.214 39 P C 1.456 178.784 177.300 0.047 0.000 1.163 39 P CA 1.971 65.084 63.100 0.022 0.000 0.889 39 P CB -0.052 31.660 31.700 0.020 0.000 0.790 40 K N -0.751 119.688 120.400 0.065 0.000 2.097 40 K HA -0.106 4.214 4.320 0.000 0.000 0.206 40 K C 2.087 178.745 176.600 0.096 0.000 1.049 40 K CA 1.403 57.774 56.287 0.140 0.000 0.933 40 K CB -0.735 31.838 32.500 0.121 0.000 0.717 40 K HN 0.032 nan 8.250 nan 0.000 0.442 41 A N 2.036 124.880 122.820 0.039 0.000 1.837 41 A HA -0.296 4.024 4.320 0.000 0.000 0.216 41 A C 2.056 179.628 177.584 -0.020 0.000 1.210 41 A CA 2.235 54.278 52.037 0.010 0.000 0.632 41 A CB -0.701 18.302 19.000 0.005 0.000 0.843 41 A HN 0.186 nan 8.150 nan 0.000 0.448 42 K N -0.347 120.042 120.400 -0.018 0.000 2.228 42 K HA -0.221 4.099 4.320 0.000 0.000 0.205 42 K C 1.746 178.302 176.600 -0.074 0.000 1.045 42 K CA 2.169 58.435 56.287 -0.035 0.000 0.931 42 K CB -0.252 32.236 32.500 -0.020 0.000 0.727 42 K HN 0.474 nan 8.250 nan 0.000 0.458 43 E N -0.262 119.885 120.200 -0.088 0.000 2.072 43 E HA -0.048 4.302 4.350 0.000 0.000 0.190 43 E C 1.532 177.902 176.600 -0.383 0.000 0.982 43 E CA 0.664 56.941 56.400 -0.206 0.000 0.803 43 E CB -0.287 29.328 29.700 -0.143 0.000 0.755 43 E HN 0.276 nan 8.360 nan 0.000 0.453 44 L N 0.985 122.031 121.223 -0.294 0.000 2.447 44 L HA -0.140 4.200 4.340 0.000 0.000 0.225 44 L C 1.675 178.418 176.870 -0.212 0.000 1.148 44 L CA 1.387 56.056 54.840 -0.285 0.000 0.808 44 L CB -0.129 41.882 42.059 -0.080 0.000 0.928 44 L HN 0.023 nan 8.230 nan 0.000 0.448 45 R N -0.628 119.771 120.500 -0.170 0.000 2.064 45 R HA -0.097 4.243 4.340 0.000 0.000 0.228 45 R C 2.167 178.386 176.300 -0.135 0.000 1.144 45 R CA 1.048 57.075 56.100 -0.121 0.000 0.932 45 R CB -0.869 29.381 30.300 -0.084 0.000 0.833 45 R HN 0.299 nan 8.270 nan 0.000 0.429 46 R N 2.046 122.453 120.500 -0.155 0.000 2.226 46 R HA -0.121 4.219 4.340 0.000 0.000 0.246 46 R C 1.871 178.080 176.300 -0.152 0.000 1.161 46 R CA 1.844 57.860 56.100 -0.140 0.000 0.997 46 R CB -0.191 30.020 30.300 -0.148 0.000 0.870 46 R HN 0.308 nan 8.270 nan 0.000 0.465 47 V N -3.521 116.270 119.914 -0.205 0.000 2.672 47 V HA 0.030 4.150 4.120 0.000 0.000 0.242 47 V C 2.372 178.395 176.094 -0.117 0.000 1.059 47 V CA 0.638 62.837 62.300 -0.168 0.000 1.081 47 V CB -0.582 31.105 31.823 -0.227 0.000 0.752 47 V HN -0.041 nan 8.190 nan 0.000 0.472 48 V N 0.650 120.489 119.914 -0.125 0.000 2.358 48 V HA -0.171 3.949 4.120 0.000 0.000 0.246 48 V C 2.719 178.751 176.094 -0.103 0.000 1.047 48 V CA 2.362 64.596 62.300 -0.110 0.000 1.035 48 V CB -0.584 31.168 31.823 -0.118 0.000 0.658 48 V HN 0.546 nan 8.190 nan 0.000 0.452 49 E N 0.286 120.434 120.200 -0.086 0.000 2.023 49 E HA -0.170 4.180 4.350 0.000 0.000 0.196 49 E C -0.192 176.385 176.600 -0.038 0.000 1.003 49 E CA 2.174 58.542 56.400 -0.052 0.000 0.809 49 E CB -1.136 28.543 29.700 -0.035 0.000 0.755 49 E HN 0.495 nan 8.360 nan 0.000 0.449 50 P HA -0.167 nan 4.420 nan 0.000 0.219 50 P C 1.153 178.429 177.300 -0.041 0.000 1.146 50 P CA 1.176 64.260 63.100 -0.028 0.000 0.808 50 P CB 0.004 31.687 31.700 -0.028 0.000 0.779 51 L N -1.307 119.876 121.223 -0.067 0.000 2.005 51 L HA -0.151 4.189 4.340 0.000 0.000 0.207 51 L C 2.572 179.364 176.870 -0.129 0.000 1.072 51 L CA 1.132 55.912 54.840 -0.100 0.000 0.744 51 L CB -1.009 40.987 42.059 -0.106 0.000 0.895 51 L HN -0.133 nan 8.230 nan 0.000 0.433 52 I N -0.145 120.363 120.570 -0.102 0.000 2.264 52 I HA -0.270 3.900 4.170 0.000 0.000 0.248 52 I C 2.473 178.586 176.117 -0.007 0.000 1.111 52 I CA 1.716 62.975 61.300 -0.069 0.000 1.382 52 I CB -0.575 37.409 38.000 -0.026 0.000 1.060 52 I HN 0.200 nan 8.210 nan 0.000 0.418 53 T N 0.164 114.722 114.554 0.006 0.000 2.942 53 T HA -0.074 4.276 4.350 0.000 0.000 0.265 53 T C 1.920 176.632 174.700 0.021 0.000 1.062 53 T CA 0.759 62.880 62.100 0.035 0.000 1.139 53 T CB -0.333 68.557 68.868 0.038 0.000 0.883 53 T HN 0.336 nan 8.240 nan 0.000 0.468 54 L N 1.077 122.292 121.223 -0.013 0.000 2.450 54 L HA 0.196 4.536 4.340 0.000 0.000 0.224 54 L C 1.051 177.951 176.870 0.050 0.000 1.149 54 L CA 0.195 55.046 54.840 0.019 0.000 0.816 54 L CB -0.361 41.701 42.059 0.004 0.000 0.932 54 L HN 0.113 nan 8.230 nan 0.000 0.449 55 A N 0.116 122.904 122.820 -0.054 0.000 2.415 55 A HA 0.373 4.693 4.320 0.000 0.000 0.309 55 A C 0.538 178.207 177.584 0.142 0.000 1.356 55 A CA -0.244 51.792 52.037 -0.001 0.000 0.998 55 A CB 0.116 18.969 19.000 -0.244 0.000 1.145 55 A HN 0.599 nan 8.150 nan 0.000 0.545 56 K N 0.264 120.793 120.400 0.216 0.000 2.625 56 K HA 0.231 4.551 4.320 0.000 0.000 0.202 56 K C 0.474 177.159 176.600 0.141 0.000 1.412 56 K CA 0.808 57.182 56.287 0.145 0.000 0.989 56 K CB 0.409 32.972 32.500 0.106 0.000 1.682 56 K HN 0.246 nan 8.250 nan 0.000 0.496 57 T N 1.055 115.690 114.554 0.136 0.000 3.403 57 T HA 0.132 4.482 4.350 0.000 0.000 0.308 57 T C -0.567 174.150 174.700 0.028 0.000 0.952 57 T CA 0.058 62.204 62.100 0.077 0.000 0.970 57 T CB 0.098 68.993 68.868 0.046 0.000 1.189 57 T HN 0.361 nan 8.240 nan 0.000 0.528 58 D N 2.428 122.856 120.400 0.047 0.000 4.583 58 D HA -0.380 4.260 4.640 0.000 0.000 0.265 58 D C 0.875 177.090 176.300 -0.142 0.000 0.609 58 D CA 2.035 55.894 54.000 -0.234 0.000 1.649 58 D CB -1.655 38.802 40.800 -0.572 0.000 0.984 58 D HN 0.512 nan 8.370 nan 0.000 0.385 59 S N -0.873 114.755 115.700 -0.119 0.000 3.261 59 S HA -0.211 4.259 4.470 0.000 0.000 0.287 59 S C 1.292 175.842 174.600 -0.082 0.000 1.281 59 S CA 1.745 59.903 58.200 -0.071 0.000 1.053 59 S CB -1.511 61.675 63.200 -0.024 0.000 1.251 59 S HN 1.289 nan 8.310 nan 0.000 0.659 60 V N -2.335 117.492 119.914 -0.145 0.000 0.429 60 V HA -0.471 3.649 4.120 0.000 0.000 0.092 60 V C 2.271 178.328 176.094 -0.061 0.000 2.611 60 V CA 2.731 64.959 62.300 -0.120 0.000 3.746 60 V CB -2.309 29.469 31.823 -0.075 0.000 1.016 60 V HN 1.231 nan 8.190 nan 0.000 1.067 61 A N -0.251 122.552 122.820 -0.028 0.000 1.978 61 A HA -0.227 4.093 4.320 0.000 0.000 0.220 61 A C 1.744 179.353 177.584 0.042 0.000 1.170 61 A CA 2.391 54.435 52.037 0.012 0.000 0.636 61 A CB -0.490 18.520 19.000 0.017 0.000 0.810 61 A HN 0.762 nan 8.150 nan 0.000 0.448 62 N N -1.138 117.586 118.700 0.040 0.000 2.402 62 N HA -0.029 4.711 4.740 0.000 0.000 0.174 62 N C 1.738 177.385 175.510 0.229 0.000 1.027 62 N CA 0.882 54.023 53.050 0.152 0.000 0.891 62 N CB -0.296 38.331 38.487 0.235 0.000 1.016 62 N HN 0.573 nan 8.380 nan 0.000 0.439 63 R N 1.445 121.887 120.500 -0.096 0.000 2.237 63 R HA 0.056 4.396 4.340 0.000 0.000 0.219 63 R C 2.136 178.522 176.300 0.144 0.000 1.080 63 R CA 0.668 56.682 56.100 -0.143 0.000 0.995 63 R CB 0.166 30.179 30.300 -0.479 0.000 0.875 63 R HN 0.129 nan 8.270 nan 0.000 0.462 64 R N -0.192 120.378 120.500 0.115 0.000 2.075 64 R HA -0.069 4.271 4.340 0.000 0.000 0.226 64 R C 1.667 178.082 176.300 0.192 0.000 1.114 64 R CA 0.910 57.111 56.100 0.167 0.000 0.972 64 R CB -0.118 30.241 30.300 0.098 0.000 0.869 64 R HN 0.189 nan 8.270 nan 0.000 0.437 65 L N 0.985 122.307 121.223 0.165 0.000 2.072 65 L HA 0.059 4.399 4.340 0.000 0.000 0.205 65 L C 2.496 179.456 176.870 0.151 0.000 1.079 65 L CA 1.855 56.774 54.840 0.131 0.000 0.752 65 L CB -0.495 41.632 42.059 0.114 0.000 0.906 65 L HN 0.287 nan 8.230 nan 0.000 0.436 66 A N -1.358 121.613 122.820 0.251 0.000 1.969 66 A HA -0.251 4.069 4.320 0.000 0.000 0.218 66 A C 2.130 179.856 177.584 0.237 0.000 1.169 66 A CA 1.345 53.516 52.037 0.222 0.000 0.635 66 A CB -0.917 18.265 19.000 0.304 0.000 0.810 66 A HN 0.418 nan 8.150 nan 0.000 0.445 67 F N 0.521 120.548 119.950 0.128 0.000 2.699 67 F HA 0.230 4.757 4.527 0.000 0.000 0.298 67 F C 2.039 177.873 175.800 0.057 0.000 1.154 67 F CA 0.181 58.232 58.000 0.086 0.000 1.457 67 F CB -0.300 38.745 39.000 0.074 0.000 1.106 67 F HN 0.235 nan 8.300 nan 0.000 0.585 68 A N 0.000 122.772 122.820 -0.081 0.000 1.924 68 A HA 0.066 4.386 4.320 0.000 0.000 0.211 68 A C 2.159 179.672 177.584 -0.119 0.000 1.198 68 A CA 0.685 52.621 52.037 -0.169 0.000 0.657 68 A CB -0.383 18.583 19.000 -0.057 0.000 0.852 68 A HN 0.245 nan 8.150 nan 0.000 0.454 69 R N -0.613 119.861 120.500 -0.043 0.000 2.115 69 R HA -0.001 4.339 4.340 0.000 0.000 0.226 69 R C 1.892 178.176 176.300 -0.027 0.000 1.100 69 R CA 2.306 58.389 56.100 -0.027 0.000 0.980 69 R CB -0.842 29.454 30.300 -0.007 0.000 0.875 69 R HN 0.378 nan 8.270 nan 0.000 0.445 70 T N -0.993 113.549 114.554 -0.021 0.000 3.000 70 T HA 0.200 4.550 4.350 0.000 0.000 0.248 70 T C -0.089 174.599 174.700 -0.020 0.000 1.034 70 T CA -0.273 61.827 62.100 0.001 0.000 1.060 70 T CB -0.006 68.885 68.868 0.038 0.000 0.983 70 T HN 0.219 nan 8.240 nan 0.000 0.482 71 R N 2.432 122.859 120.500 -0.120 0.000 3.022 71 R HA -0.173 4.167 4.340 0.000 0.000 0.248 71 R C -1.473 174.861 176.300 0.058 0.000 0.874 71 R CA 1.036 56.959 56.100 -0.295 0.000 0.626 71 R CB -1.696 28.434 30.300 -0.283 0.000 1.255 71 R HN 0.604 nan 8.270 nan 0.000 0.496 72 D N -0.397 120.218 120.400 0.357 0.000 2.251 72 D HA 0.116 4.756 4.640 0.000 0.000 0.210 72 D C 0.440 176.925 176.300 0.310 0.000 1.304 72 D CA -0.391 53.805 54.000 0.328 0.000 0.912 72 D CB 0.198 41.091 40.800 0.155 0.000 1.553 72 D HN 0.257 nan 8.370 nan 0.000 0.526 73 N N 1.628 120.452 118.700 0.206 0.000 2.149 73 N HA -0.218 4.522 4.740 0.000 0.000 0.188 73 N C 1.419 176.953 175.510 0.040 0.000 1.019 73 N CA 1.093 54.141 53.050 -0.004 0.000 0.857 73 N CB 0.225 38.594 38.487 -0.196 0.000 0.997 73 N HN 0.538 nan 8.380 nan 0.000 0.426 74 E N 1.960 122.189 120.200 0.048 0.000 2.086 74 E HA -0.242 4.108 4.350 0.000 0.000 0.205 74 E C 1.775 178.398 176.600 0.038 0.000 1.027 74 E CA 1.926 58.346 56.400 0.034 0.000 0.830 74 E CB -0.408 29.313 29.700 0.035 0.000 0.751 74 E HN 0.637 nan 8.360 nan 0.000 0.456 75 I N -2.478 118.124 120.570 0.054 0.000 2.852 75 I HA 0.080 4.250 4.170 0.000 0.000 0.264 75 I C 2.289 178.440 176.117 0.056 0.000 1.179 75 I CA 0.447 61.770 61.300 0.038 0.000 1.480 75 I CB -0.187 37.829 38.000 0.027 0.000 1.111 75 I HN 0.059 nan 8.210 nan 0.000 0.441 76 V N 1.964 121.944 119.914 0.111 0.000 2.453 76 V HA -0.321 3.799 4.120 0.000 0.000 0.252 76 V C 2.870 179.114 176.094 0.249 0.000 1.068 76 V CA 2.185 64.595 62.300 0.183 0.000 1.070 76 V CB -0.565 31.420 31.823 0.269 0.000 0.664 76 V HN 0.644 nan 8.190 nan 0.000 0.461 77 A N -0.523 122.398 122.820 0.167 0.000 1.855 77 A HA -0.235 4.085 4.320 0.000 0.000 0.215 77 A C 2.311 179.983 177.584 0.146 0.000 1.191 77 A CA 1.998 54.140 52.037 0.174 0.000 0.613 77 A CB -0.660 18.388 19.000 0.080 0.000 0.829 77 A HN 0.576 nan 8.150 nan 0.000 0.442 78 K N -0.492 119.948 120.400 0.066 0.000 2.059 78 K HA -0.175 4.145 4.320 0.000 0.000 0.212 78 K C 1.890 178.485 176.600 -0.008 0.000 1.050 78 K CA 1.555 57.856 56.287 0.024 0.000 0.927 78 K CB -0.300 32.195 32.500 -0.008 0.000 0.714 78 K HN 0.314 nan 8.250 nan 0.000 0.447 79 L N 0.382 121.558 121.223 -0.077 0.000 2.021 79 L HA -0.231 4.109 4.340 0.000 0.000 0.215 79 L C 2.293 178.985 176.870 -0.296 0.000 1.074 79 L CA 1.939 56.627 54.840 -0.253 0.000 0.760 79 L CB -1.052 40.739 42.059 -0.447 0.000 0.889 79 L HN 0.235 nan 8.230 nan 0.000 0.433 80 F N 0.203 120.170 119.950 0.029 0.000 2.104 80 F HA -0.103 4.424 4.527 0.000 0.000 0.288 80 F C 2.542 178.362 175.800 0.033 0.000 1.107 80 F CA 1.262 59.282 58.000 0.033 0.000 1.208 80 F CB -0.782 38.234 39.000 0.026 0.000 1.033 80 F HN 0.223 nan 8.300 nan 0.000 0.478 81 N N 1.211 120.050 118.700 0.232 0.000 2.051 81 N HA -0.171 4.569 4.740 0.000 0.000 0.192 81 N C 1.479 177.044 175.510 0.092 0.000 1.049 81 N CA 1.958 55.089 53.050 0.134 0.000 0.845 81 N CB -0.992 37.554 38.487 0.099 0.000 1.031 81 N HN 0.497 nan 8.380 nan 0.000 0.425 82 E N 0.803 121.045 120.200 0.071 0.000 2.038 82 E HA -0.035 4.315 4.350 0.000 0.000 0.190 82 E C 2.292 178.928 176.600 0.060 0.000 0.967 82 E CA 0.172 56.606 56.400 0.056 0.000 0.816 82 E CB -0.495 29.227 29.700 0.038 0.000 0.784 82 E HN 0.125 nan 8.360 nan 0.000 0.456 83 L N 2.304 123.546 121.223 0.031 0.000 2.012 83 L HA -0.040 4.300 4.340 0.000 0.000 0.210 83 L C 2.248 179.163 176.870 0.074 0.000 1.073 83 L CA 2.516 57.366 54.840 0.017 0.000 0.748 83 L CB -1.129 40.889 42.059 -0.068 0.000 0.891 83 L HN 0.287 nan 8.230 nan 0.000 0.431 84 G N 0.641 109.468 108.800 0.044 0.000 2.721 84 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 84 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 84 G C -0.557 174.435 174.900 0.152 0.000 1.265 84 G CA 1.161 46.305 45.100 0.074 0.000 0.796 84 G HN 0.499 nan 8.290 nan 0.000 0.620 85 P HA -0.083 nan 4.420 nan 0.000 0.225 85 P C 1.530 178.916 177.300 0.142 0.000 1.148 85 P CA 0.853 64.026 63.100 0.121 0.000 0.779 85 P CB -0.134 31.620 31.700 0.089 0.000 0.780 86 R N -1.077 119.544 120.500 0.202 0.000 2.170 86 R HA -0.088 4.252 4.340 0.000 0.000 0.242 86 R C 1.212 177.670 176.300 0.264 0.000 1.145 86 R CA 1.250 57.493 56.100 0.239 0.000 0.984 86 R CB -0.472 30.031 30.300 0.339 0.000 0.869 86 R HN 0.195 nan 8.270 nan 0.000 0.455 87 F N -1.583 118.375 119.950 0.013 0.000 2.772 87 F HA 0.320 4.847 4.527 0.000 0.000 0.316 87 F C 1.413 177.177 175.800 -0.060 0.000 1.114 87 F CA -0.168 57.740 58.000 -0.154 0.000 1.191 87 F CB 0.744 39.491 39.000 -0.421 0.000 1.065 87 F HN -0.006 nan 8.300 nan 0.000 0.534 88 A N -0.655 122.214 122.820 0.082 0.000 2.139 88 A HA -0.233 4.087 4.320 0.000 0.000 0.221 88 A C 2.235 179.801 177.584 -0.029 0.000 1.159 88 A CA 2.213 54.277 52.037 0.045 0.000 0.662 88 A CB -0.563 18.466 19.000 0.048 0.000 0.796 88 A HN 0.351 nan 8.150 nan 0.000 0.463 89 S N -1.541 114.085 115.700 -0.122 0.000 2.475 89 S HA 0.117 4.587 4.470 0.000 0.000 0.224 89 S C 0.936 175.402 174.600 -0.223 0.000 1.042 89 S CA -0.268 57.837 58.200 -0.159 0.000 0.935 89 S CB -0.062 63.031 63.200 -0.178 0.000 0.801 89 S HN 0.463 nan 8.310 nan 0.000 0.509 90 R N 1.330 121.588 120.500 -0.404 0.000 2.486 90 R HA 0.634 4.974 4.340 0.000 0.000 0.286 90 R C 0.969 177.210 176.300 -0.098 0.000 0.999 90 R CA 0.227 56.075 56.100 -0.420 0.000 0.993 90 R CB 0.720 30.365 30.300 -1.091 0.000 1.084 90 R HN 0.302 nan 8.270 nan 0.000 0.487 91 A N 2.166 124.976 122.820 -0.017 0.000 3.164 91 A HA 0.261 4.581 4.320 0.000 0.000 0.156 91 A C 0.939 178.620 177.584 0.163 0.000 1.114 91 A CA 1.081 53.156 52.037 0.063 0.000 0.992 91 A CB -0.937 18.085 19.000 0.037 0.000 0.925 91 A HN 0.661 nan 8.150 nan 0.000 0.541 92 G N -4.407 104.473 108.800 0.133 0.000 2.613 92 G HA2 0.536 4.496 3.960 0.000 0.000 0.303 92 G HA3 0.536 4.496 3.960 0.000 0.000 0.303 92 G C 0.656 175.646 174.900 0.151 0.000 1.312 92 G CA -0.137 45.044 45.100 0.134 0.000 1.036 92 G HN 2.070 nan 8.290 nan 0.000 0.513 93 G N -2.220 106.628 108.800 0.081 0.000 2.167 93 G HA2 -0.233 3.727 3.960 0.000 0.000 0.194 93 G HA3 -0.233 3.727 3.960 0.000 0.000 0.194 93 G C 0.194 175.078 174.900 -0.026 0.000 1.027 93 G CA 0.377 45.511 45.100 0.056 0.000 0.717 93 G HN 0.742 nan 8.290 nan 0.000 0.501 94 Y N 2.488 122.619 120.300 -0.282 0.000 2.775 94 Y HA 0.453 5.003 4.550 0.000 0.000 0.349 94 Y C 0.960 176.676 175.900 -0.307 0.000 1.094 94 Y CA 0.140 57.904 58.100 -0.559 0.000 1.467 94 Y CB -0.324 37.736 38.460 -0.667 0.000 1.272 94 Y HN 0.524 nan 8.280 nan 0.000 0.515 95 T N -1.659 112.904 114.554 0.015 0.000 3.041 95 T HA 0.584 4.934 4.350 0.000 0.000 0.321 95 T C -0.855 173.849 174.700 0.006 0.000 1.184 95 T CA -0.954 61.135 62.100 -0.017 0.000 1.050 95 T CB 2.295 71.136 68.868 -0.045 0.000 1.159 95 T HN 0.163 nan 8.240 nan 0.000 0.469 96 R N 1.294 121.800 120.500 0.011 0.000 2.664 96 R HA 0.755 5.095 4.340 0.000 0.000 0.286 96 R C -0.771 175.546 176.300 0.029 0.000 0.967 96 R CA -0.945 55.170 56.100 0.025 0.000 0.933 96 R CB 1.344 31.664 30.300 0.033 0.000 1.146 96 R HN 0.706 nan 8.270 nan 0.000 0.468 97 I N 5.570 126.160 120.570 0.033 0.000 2.460 97 I HA 0.215 4.385 4.170 0.000 0.000 0.277 97 I C -0.937 175.214 176.117 0.057 0.000 1.057 97 I CA -0.408 60.916 61.300 0.040 0.000 1.179 97 I CB 0.852 38.866 38.000 0.024 0.000 1.329 97 I HN 0.300 nan 8.210 nan 0.000 0.478 98 L N 6.191 127.468 121.223 0.090 0.000 2.270 98 L HA 0.417 4.757 4.340 0.000 0.000 0.286 98 L C 0.640 177.596 176.870 0.142 0.000 1.059 98 L CA -0.411 54.497 54.840 0.114 0.000 0.839 98 L CB -0.013 42.121 42.059 0.126 0.000 1.221 98 L HN 0.441 nan 8.230 nan 0.000 0.431 99 K N 0.881 121.334 120.400 0.089 0.000 2.170 99 K HA 0.142 4.462 4.320 0.000 0.000 0.241 99 K C 0.632 177.280 176.600 0.080 0.000 1.071 99 K CA 0.371 56.696 56.287 0.063 0.000 0.822 99 K CB 0.584 33.111 32.500 0.044 0.000 1.097 99 K HN 0.816 nan 8.250 nan 0.000 0.522 100 C N -2.103 117.224 119.300 0.045 0.000 3.607 100 C HA 0.358 4.818 4.460 0.000 0.000 0.351 100 C C 0.366 175.394 174.990 0.064 0.000 1.835 100 C CA 0.920 59.973 59.018 0.058 0.000 1.804 100 C CB -0.292 27.453 27.740 0.009 0.000 2.078 100 C HN 1.124 nan 8.230 nan 0.000 0.528 101 G N 0.627 109.454 108.800 0.046 0.000 2.757 101 G HA2 0.277 4.237 3.960 0.000 0.000 0.638 101 G HA3 0.277 4.237 3.960 0.000 0.000 0.638 101 G C -0.381 174.623 174.900 0.174 0.000 1.344 101 G CA -0.068 45.076 45.100 0.074 0.000 0.855 101 G HN 2.396 nan 8.290 nan 0.000 0.537 102 F N -0.908 119.024 119.950 -0.029 0.000 2.121 102 F HA -0.047 4.480 4.527 0.000 0.000 0.470 102 F C 0.878 176.655 175.800 -0.037 0.000 1.232 102 F CA 1.534 59.517 58.000 -0.027 0.000 1.518 102 F CB -0.366 38.622 39.000 -0.019 0.000 2.410 102 F HN 1.251 nan 8.300 nan 0.000 0.729 103 R N 5.146 125.255 120.500 -0.653 0.000 2.191 103 R HA 0.628 4.968 4.340 0.000 0.000 0.196 103 R C 1.867 177.666 176.300 -0.834 0.000 0.991 103 R CA 2.003 57.749 56.100 -0.590 0.000 1.075 103 R CB -0.180 29.942 30.300 -0.296 0.000 1.040 103 R HN 1.842 nan 8.270 nan 0.000 0.526 104 A N -1.412 120.884 122.820 -0.872 0.000 1.699 104 A HA -0.265 4.055 4.320 0.000 0.000 0.227 104 A C 2.072 179.509 177.584 -0.244 0.000 0.493 104 A CA 1.850 53.566 52.037 -0.534 0.000 1.113 104 A CB -2.504 16.160 19.000 -0.560 0.000 1.450 104 A HN 0.575 nan 8.150 nan 0.000 0.714 105 G N -0.241 108.413 108.800 -0.244 0.000 2.432 105 G HA2 0.026 3.986 3.960 0.000 0.000 0.219 105 G HA3 0.026 3.986 3.960 0.000 0.000 0.219 105 G C 0.811 175.643 174.900 -0.113 0.000 1.135 105 G CA 2.217 47.232 45.100 -0.142 0.000 0.767 105 G HN 1.498 nan 8.290 nan 0.000 0.550 106 D N -3.217 117.103 120.400 -0.134 0.000 2.430 106 D HA -0.030 4.610 4.640 0.000 0.000 0.289 106 D C 0.456 176.703 176.300 -0.087 0.000 1.215 106 D CA 0.039 53.984 54.000 -0.092 0.000 0.838 106 D CB -1.100 39.653 40.800 -0.078 0.000 1.290 106 D HN 0.203 nan 8.370 nan 0.000 0.521 107 N N 0.324 118.944 118.700 -0.132 0.000 2.621 107 N HA -0.154 4.586 4.740 0.000 0.000 0.269 107 N C -1.067 174.408 175.510 -0.058 0.000 1.154 107 N CA 0.567 53.562 53.050 -0.091 0.000 0.696 107 N CB -1.192 37.281 38.487 -0.024 0.000 0.878 107 N HN 0.571 nan 8.380 nan 0.000 0.550 108 A N 2.175 124.947 122.820 -0.079 0.000 2.569 108 A HA 0.851 5.171 4.320 0.000 0.000 0.290 108 A C -2.640 174.916 177.584 -0.047 0.000 1.136 108 A CA -0.977 51.031 52.037 -0.049 0.000 0.710 108 A CB 1.559 20.526 19.000 -0.054 0.000 1.303 108 A HN 0.279 nan 8.150 nan 0.000 0.413 109 P HA 0.190 nan 4.420 nan 0.000 0.271 109 P C -0.181 177.089 177.300 -0.049 0.000 1.238 109 P CA 0.291 63.378 63.100 -0.021 0.000 0.794 109 P CB 0.541 32.234 31.700 -0.011 0.000 0.959 110 M N -0.355 119.212 119.600 -0.054 0.000 2.788 110 M HA 0.365 4.845 4.480 0.000 0.000 0.182 110 M C 0.074 176.311 176.300 -0.106 0.000 2.041 110 M CA 0.441 55.679 55.300 -0.103 0.000 1.336 110 M CB -1.358 31.153 32.600 -0.149 0.000 1.280 110 M HN 0.588 nan 8.290 nan 0.000 0.610 111 A N 0.329 123.080 122.820 -0.116 0.000 2.435 111 A HA -0.186 4.134 4.320 0.000 0.000 0.686 111 A C -0.123 177.392 177.584 -0.114 0.000 0.138 111 A CA 0.420 52.420 52.037 -0.062 0.000 0.025 111 A CB -1.710 17.284 19.000 -0.010 0.000 3.974 111 A HN 0.571 nan 8.150 nan 0.000 0.548 112 Y N 1.962 122.263 120.300 0.002 0.000 2.177 112 Y HA 0.301 4.851 4.550 0.000 0.000 0.291 112 Y C 1.565 177.457 175.900 -0.013 0.000 1.117 112 Y CA 1.193 59.289 58.100 -0.006 0.000 1.114 112 Y CB 0.248 38.707 38.460 -0.002 0.000 1.017 112 Y HN 0.988 nan 8.280 nan 0.000 0.505 113 I N 1.422 122.093 120.570 0.169 0.000 8.263 113 I HA -0.250 3.920 4.170 0.000 0.000 0.126 113 I C -0.059 176.097 176.117 0.065 0.000 1.853 113 I CA 0.243 61.589 61.300 0.078 0.000 2.038 113 I CB -1.456 36.567 38.000 0.038 0.000 3.798 113 I HN 0.606 nan 8.210 nan 0.000 0.169 114 E N 7.307 127.525 120.200 0.029 0.000 2.378 114 E HA 0.949 5.299 4.350 0.000 0.000 0.173 114 E C -0.729 175.850 176.600 -0.034 0.000 0.853 114 E CA -1.163 55.239 56.400 0.002 0.000 0.866 114 E CB 2.154 31.858 29.700 0.005 0.000 2.077 114 E HN 0.831 nan 8.360 nan 0.000 0.408 115 L N -1.795 119.412 121.223 -0.028 0.000 3.206 115 L HA 0.439 4.779 4.340 0.000 0.000 0.260 115 L C -1.258 175.644 176.870 0.054 0.000 0.959 115 L CA -1.470 53.356 54.840 -0.024 0.000 1.061 115 L CB 1.256 43.154 42.059 -0.268 0.000 1.760 115 L HN 0.405 nan 8.230 nan 0.000 0.495 116 V N 1.861 121.878 119.914 0.172 0.000 2.557 116 V HA 0.226 4.346 4.120 0.000 0.000 0.301 116 V C 0.135 176.339 176.094 0.183 0.000 1.026 116 V CA 1.142 63.545 62.300 0.171 0.000 1.137 116 V CB 0.415 32.356 31.823 0.197 0.000 0.917 116 V HN 0.948 nan 8.190 nan 0.000 0.484 117 D N 3.570 124.034 120.400 0.106 0.000 2.643 117 D HA 0.640 5.280 4.640 0.000 0.000 0.283 117 D C 0.082 176.420 176.300 0.062 0.000 1.242 117 D CA -0.673 53.381 54.000 0.090 0.000 0.863 117 D CB 1.795 42.625 40.800 0.050 0.000 1.382 117 D HN 0.311 nan 8.370 nan 0.000 0.444 118 R N -0.288 120.243 120.500 0.052 0.000 5.635 118 R HA 0.419 4.759 4.340 0.000 0.000 0.086 118 R C -0.621 175.696 176.300 0.028 0.000 0.868 118 R CA -0.243 55.879 56.100 0.037 0.000 0.902 118 R CB 0.327 30.651 30.300 0.039 0.000 1.226 118 R HN 0.384 nan 8.270 nan 0.000 0.385 119 S N 0.249 115.967 115.700 0.030 0.000 2.671 119 S HA 0.368 4.838 4.470 0.000 0.000 0.277 119 S C -1.932 172.684 174.600 0.027 0.000 1.165 119 S CA -0.861 57.353 58.200 0.023 0.000 0.822 119 S CB 2.193 65.404 63.200 0.018 0.000 1.150 119 S HN 0.153 nan 8.310 nan 0.000 0.479 120 E N 1.856 122.069 120.200 0.021 0.000 2.073 120 E HA 0.519 4.869 4.350 0.000 0.000 0.269 120 E C -0.618 175.994 176.600 0.019 0.000 0.917 120 E CA -0.424 55.990 56.400 0.023 0.000 0.757 120 E CB 1.159 30.871 29.700 0.020 0.000 1.111 120 E HN 0.279 nan 8.360 nan 0.000 0.410 121 K N 0.593 121.005 120.400 0.020 0.000 2.430 121 K HA 0.827 5.147 4.320 0.000 0.000 0.268 121 K C -1.330 175.279 176.600 0.016 0.000 1.043 121 K CA -1.015 55.281 56.287 0.016 0.000 0.899 121 K CB 2.649 35.157 32.500 0.013 0.000 1.472 121 K HN 0.424 nan 8.250 nan 0.000 0.451 122 A N 0.893 123.720 122.820 0.012 0.000 2.449 122 A HA 0.703 5.023 4.320 0.000 0.000 0.302 122 A C -1.074 176.514 177.584 0.008 0.000 1.048 122 A CA -0.446 51.598 52.037 0.011 0.000 0.708 122 A CB 1.680 20.686 19.000 0.011 0.000 1.274 122 A HN 0.677 nan 8.150 nan 0.000 0.410 123 E N -0.462 119.742 120.200 0.006 0.000 2.391 123 E HA 0.694 5.044 4.350 0.000 0.000 0.256 123 E C -0.692 175.909 176.600 0.001 0.000 0.975 123 E CA -0.871 55.531 56.400 0.003 0.000 0.881 123 E CB 2.133 31.834 29.700 0.003 0.000 1.728 123 E HN 0.940 nan 8.360 nan 0.000 0.446 124 A N 0.350 123.170 122.820 -0.001 0.000 2.330 124 A HA 0.788 5.108 4.320 0.000 0.000 0.329 124 A C -0.429 177.152 177.584 -0.005 0.000 1.135 124 A CA -0.073 51.962 52.037 -0.003 0.000 0.817 124 A CB 1.147 20.145 19.000 -0.003 0.000 1.269 124 A HN 0.556 nan 8.150 nan 0.000 0.469 125 A N -0.172 122.643 122.820 -0.008 0.000 2.448 125 A HA 0.603 4.923 4.320 0.000 0.000 0.239 125 A C 0.658 178.236 177.584 -0.011 0.000 1.080 125 A CA 0.851 52.881 52.037 -0.012 0.000 0.779 125 A CB -0.106 18.886 19.000 -0.014 0.000 1.026 125 A HN 2.547 nan 8.150 nan 0.000 0.499 126 A N 0.326 123.137 122.820 -0.014 0.000 4.642 126 A HA 0.848 5.168 4.320 0.000 0.000 0.248 126 A C -0.638 176.936 177.584 -0.017 0.000 0.987 126 A CA 0.204 52.233 52.037 -0.013 0.000 0.622 126 A CB 0.599 19.593 19.000 -0.010 0.000 1.769 126 A HN 1.395 nan 8.150 nan 0.000 0.864 127 E N 0.000 120.190 120.200 -0.017 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 127 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440