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 1vea_1_A DATA FIRST_RESID 6 DATA SEQUENCE ERRIGRLSVL LLLNEAEEST QVEELERDGW KVCLGKVGSM DAHKVIAAIE DATA SEQUENCE TASKKSGVIQ SEGYRESHAL YHATMEALHG VTRGEMLLGS LLRTVGLRFA DATA SEQUENCE VLRGNPYESE AEGDWIAVSL YGTIGAPIKG LEHETFGVGI NHI 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.631 176.600 0.052 0.000 1.382 6 E CA 0.000 56.420 56.400 0.034 0.000 0.976 6 E CB 0.000 29.714 29.700 0.023 0.000 0.812 7 R N 3.484 124.022 120.500 0.063 0.000 2.797 7 R HA 0.185 4.525 4.340 -0.000 0.000 0.230 7 R C -0.732 175.632 176.300 0.107 0.000 1.591 7 R CA -0.521 55.651 56.100 0.121 0.000 1.501 7 R CB 0.284 30.661 30.300 0.128 0.000 1.524 7 R HN 0.062 nan 8.270 nan 0.000 0.711 8 R N 3.315 123.841 120.500 0.042 0.000 2.459 8 R HA 0.021 4.361 4.340 -0.000 0.000 0.301 8 R C 1.316 177.565 176.300 -0.085 0.000 1.286 8 R CA -0.065 56.023 56.100 -0.021 0.000 1.046 8 R CB -0.177 30.106 30.300 -0.029 0.000 1.071 8 R HN 0.615 nan 8.270 nan 0.000 0.512 9 I N 1.726 122.231 120.570 -0.108 0.000 2.151 9 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 9 I C 1.862 177.857 176.117 -0.203 0.000 1.080 9 I CA 2.000 63.129 61.300 -0.286 0.000 1.339 9 I CB -0.130 37.785 38.000 -0.141 0.000 1.039 9 I HN 0.630 nan 8.210 nan 0.000 0.409 10 G N 0.458 109.205 108.800 -0.089 0.000 2.480 10 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.216 10 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.216 10 G C 1.741 176.599 174.900 -0.070 0.000 1.200 10 G CA 1.018 46.089 45.100 -0.048 0.000 0.782 10 G HN 0.424 nan 8.290 nan 0.000 0.554 11 R N 0.041 120.499 120.500 -0.070 0.000 2.091 11 R HA -0.001 4.339 4.340 -0.000 0.000 0.238 11 R C 2.630 178.872 176.300 -0.097 0.000 1.136 11 R CA 1.327 57.384 56.100 -0.071 0.000 0.959 11 R CB -0.436 29.830 30.300 -0.057 0.000 0.856 11 R HN 0.405 nan 8.270 nan 0.000 0.437 12 L N 0.662 121.800 121.223 -0.142 0.000 2.012 12 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 12 L C 2.753 179.515 176.870 -0.179 0.000 1.073 12 L CA 1.852 56.579 54.840 -0.188 0.000 0.748 12 L CB -0.613 41.245 42.059 -0.335 0.000 0.891 12 L HN 0.416 nan 8.230 nan 0.000 0.431 13 S N -0.851 114.738 115.700 -0.185 0.000 2.382 13 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 13 S C 1.916 176.481 174.600 -0.059 0.000 1.027 13 S CA 1.293 59.420 58.200 -0.122 0.000 0.991 13 S CB -0.888 62.258 63.200 -0.090 0.000 0.823 13 S HN 0.176 nan 8.310 nan 0.000 0.469 14 V N 2.360 122.245 119.914 -0.049 0.000 2.295 14 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 14 V C 2.612 178.678 176.094 -0.047 0.000 1.049 14 V CA 1.841 64.127 62.300 -0.024 0.000 1.024 14 V CB -0.917 30.886 31.823 -0.032 0.000 0.648 14 V HN 0.455 nan 8.190 nan 0.000 0.447 15 L N -0.717 120.466 121.223 -0.067 0.000 2.043 15 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 15 L C 2.489 179.323 176.870 -0.059 0.000 1.075 15 L CA 1.477 56.277 54.840 -0.067 0.000 0.752 15 L CB -0.651 41.367 42.059 -0.067 0.000 0.891 15 L HN 0.352 nan 8.230 nan 0.000 0.432 16 L N -0.445 120.740 121.223 -0.063 0.000 2.079 16 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 16 L C 2.277 179.124 176.870 -0.039 0.000 1.081 16 L CA 1.557 56.365 54.840 -0.053 0.000 0.752 16 L CB -0.420 41.600 42.059 -0.066 0.000 0.896 16 L HN 0.108 nan 8.230 nan 0.000 0.433 17 L N -1.553 119.653 121.223 -0.029 0.000 2.056 17 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 17 L C 2.073 178.926 176.870 -0.027 0.000 1.078 17 L CA 1.603 56.440 54.840 -0.005 0.000 0.749 17 L CB -0.407 41.673 42.059 0.035 0.000 0.901 17 L HN 0.229 nan 8.230 nan 0.000 0.433 18 L N -0.933 120.247 121.223 -0.071 0.000 2.249 18 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 18 L C 0.674 177.505 176.870 -0.064 0.000 1.090 18 L CA 0.544 55.314 54.840 -0.115 0.000 0.802 18 L CB -0.967 41.001 42.059 -0.151 0.000 0.947 18 L HN 0.216 nan 8.230 nan 0.000 0.453 19 N N 1.769 120.439 118.700 -0.050 0.000 2.454 19 N HA -0.048 4.692 4.740 -0.000 0.000 0.285 19 N C 0.566 176.062 175.510 -0.023 0.000 1.233 19 N CA 0.127 53.156 53.050 -0.035 0.000 1.036 19 N CB 0.446 38.913 38.487 -0.034 0.000 1.423 19 N HN 0.206 nan 8.380 nan 0.000 0.495 20 E N 0.836 121.027 120.200 -0.015 0.000 2.416 20 E HA 0.046 4.396 4.350 -0.000 0.000 0.189 20 E C 1.356 177.952 176.600 -0.007 0.000 1.091 20 E CA -0.241 56.156 56.400 -0.006 0.000 0.889 20 E CB 0.175 29.880 29.700 0.008 0.000 1.015 20 E HN 0.533 nan 8.360 nan 0.000 0.479 21 A N 2.425 125.239 122.820 -0.011 0.000 1.836 21 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 21 A C 0.994 178.574 177.584 -0.007 0.000 1.214 21 A CA 1.788 53.819 52.037 -0.009 0.000 0.636 21 A CB -0.068 18.926 19.000 -0.010 0.000 0.847 21 A HN 0.305 nan 8.150 nan 0.000 0.451 22 E N -1.364 118.830 120.200 -0.009 0.000 2.952 22 E HA 0.140 4.490 4.350 -0.000 0.000 0.347 22 E C 0.154 176.749 176.600 -0.008 0.000 1.103 22 E CA 0.253 56.648 56.400 -0.007 0.000 0.910 22 E CB -0.244 29.453 29.700 -0.004 0.000 1.428 22 E HN 0.598 nan 8.360 nan 0.000 0.389 23 E N 0.538 120.731 120.200 -0.012 0.000 2.279 23 E HA -0.301 4.049 4.350 -0.000 0.000 0.205 23 E C 0.928 177.523 176.600 -0.007 0.000 1.028 23 E CA 1.731 58.123 56.400 -0.014 0.000 0.830 23 E CB -0.401 29.286 29.700 -0.022 0.000 0.736 23 E HN 0.351 nan 8.360 nan 0.000 0.478 24 S N 0.746 116.443 115.700 -0.005 0.000 2.402 24 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 24 S C 2.134 176.738 174.600 0.005 0.000 1.030 24 S CA 2.074 60.274 58.200 -0.000 0.000 1.003 24 S CB -0.540 62.660 63.200 -0.000 0.000 0.813 24 S HN 0.748 nan 8.310 nan 0.000 0.477 25 T N -0.176 114.380 114.554 0.004 0.000 2.901 25 T HA 0.044 4.394 4.350 -0.000 0.000 0.252 25 T C 1.724 176.431 174.700 0.013 0.000 1.035 25 T CA 0.535 62.640 62.100 0.009 0.000 1.142 25 T CB -0.433 68.439 68.868 0.006 0.000 0.869 25 T HN 0.322 nan 8.240 nan 0.000 0.442 26 Q N 0.680 120.484 119.800 0.006 0.000 2.135 26 Q HA -0.058 4.282 4.340 -0.000 0.000 0.204 26 Q C 2.571 178.580 176.000 0.015 0.000 0.981 26 Q CA 1.590 57.397 55.803 0.006 0.000 0.856 26 Q CB -0.491 28.241 28.738 -0.009 0.000 0.902 26 Q HN 0.436 nan 8.270 nan 0.000 0.425 27 V N 1.011 120.933 119.914 0.013 0.000 2.358 27 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 27 V C 1.817 177.938 176.094 0.044 0.000 1.047 27 V CA 1.829 64.143 62.300 0.023 0.000 1.035 27 V CB -0.390 31.443 31.823 0.016 0.000 0.658 27 V HN 0.341 nan 8.190 nan 0.000 0.452 28 E N -0.370 119.852 120.200 0.036 0.000 2.285 28 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 28 E C 2.164 178.794 176.600 0.050 0.000 0.997 28 E CA 0.747 57.172 56.400 0.041 0.000 0.845 28 E CB 0.049 29.766 29.700 0.028 0.000 0.782 28 E HN 0.670 nan 8.360 nan 0.000 0.491 29 E N 0.651 120.881 120.200 0.050 0.000 2.152 29 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 29 E C 1.854 178.512 176.600 0.097 0.000 0.983 29 E CA 0.516 56.951 56.400 0.058 0.000 0.818 29 E CB 0.248 29.974 29.700 0.044 0.000 0.758 29 E HN 0.206 nan 8.360 nan 0.000 0.467 30 L N 0.010 121.307 121.223 0.124 0.000 2.298 30 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 30 L C 2.169 179.199 176.870 0.266 0.000 1.084 30 L CA 0.393 55.382 54.840 0.248 0.000 0.816 30 L CB -0.180 41.989 42.059 0.184 0.000 0.967 30 L HN 0.091 nan 8.230 nan 0.000 0.460 31 E N 0.527 120.822 120.200 0.158 0.000 2.110 31 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 31 E C 2.121 178.772 176.600 0.086 0.000 0.988 31 E CA 0.875 57.352 56.400 0.127 0.000 0.804 31 E CB 0.090 29.840 29.700 0.084 0.000 0.745 31 E HN 0.275 nan 8.360 nan 0.000 0.458 32 R N 0.639 121.180 120.500 0.070 0.000 2.275 32 R HA -0.078 4.262 4.340 -0.000 0.000 0.199 32 R C 1.150 177.464 176.300 0.023 0.000 0.989 32 R CA 0.576 56.699 56.100 0.038 0.000 1.016 32 R CB 0.302 30.621 30.300 0.032 0.000 0.918 32 R HN -0.033 nan 8.270 nan 0.000 0.473 33 D N -1.031 119.399 120.400 0.050 0.000 2.328 33 D HA 0.069 4.709 4.640 -0.000 0.000 0.221 33 D C 0.835 177.041 176.300 -0.155 0.000 1.072 33 D CA 0.825 54.825 54.000 0.000 0.000 0.850 33 D CB 0.542 41.403 40.800 0.103 0.000 0.922 33 D HN 0.382 nan 8.370 nan 0.000 0.516 34 G N -0.404 108.325 108.800 -0.119 0.000 2.238 34 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 34 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 34 G C 0.192 174.982 174.900 -0.185 0.000 0.996 34 G CA -0.090 44.878 45.100 -0.221 0.000 0.632 34 G HN 0.236 nan 8.290 nan 0.000 0.503 35 W N 1.136 122.439 121.300 0.005 0.000 2.141 35 W HA 0.731 5.391 4.660 -0.000 0.000 0.354 35 W C 0.637 177.165 176.519 0.015 0.000 1.297 35 W CA -0.590 56.761 57.345 0.010 0.000 1.380 35 W CB 0.579 30.045 29.460 0.009 0.000 1.168 35 W HN -0.203 nan 8.180 nan 0.000 0.639 36 K N 1.114 121.713 120.400 0.332 0.000 2.221 36 K HA 0.612 4.932 4.320 -0.000 0.000 0.258 36 K C -1.186 175.504 176.600 0.150 0.000 0.944 36 K CA -0.881 55.515 56.287 0.183 0.000 0.823 36 K CB 1.821 34.406 32.500 0.141 0.000 1.113 36 K HN 0.261 nan 8.250 nan 0.000 0.431 37 V N 1.304 121.281 119.914 0.105 0.000 2.709 37 V HA 0.426 4.545 4.120 -0.000 0.000 0.308 37 V C -0.780 175.357 176.094 0.072 0.000 1.062 37 V CA -0.983 61.359 62.300 0.071 0.000 0.901 37 V CB 2.161 34.013 31.823 0.049 0.000 1.003 37 V HN 0.900 nan 8.190 nan 0.000 0.425 38 C N 5.927 125.278 119.300 0.084 0.000 2.535 38 C HA 0.787 5.247 4.460 -0.000 0.000 0.319 38 C C -1.010 174.046 174.990 0.111 0.000 1.171 38 C CA -0.367 58.724 59.018 0.123 0.000 1.394 38 C CB 0.372 28.222 27.740 0.183 0.000 1.990 38 C HN 0.927 nan 8.230 nan 0.000 0.466 39 L N 5.744 126.977 121.223 0.017 0.000 2.376 39 L HA 0.785 5.125 4.340 -0.000 0.000 0.275 39 L C 0.425 177.044 176.870 -0.417 0.000 0.987 39 L CA 0.115 54.857 54.840 -0.164 0.000 0.828 39 L CB 1.794 43.785 42.059 -0.113 0.000 1.249 39 L HN 0.938 nan 8.230 nan 0.000 0.409 40 G N 2.437 110.531 108.800 -1.177 0.000 2.788 40 G HA2 0.610 4.570 3.960 -0.000 0.000 0.293 40 G HA3 0.610 4.570 3.960 -0.000 0.000 0.293 40 G C -2.051 172.124 174.900 -1.209 0.000 1.392 40 G CA -0.483 43.813 45.100 -1.341 0.000 0.810 40 G HN 0.370 nan 8.290 nan 0.000 0.508 41 K N -0.585 119.523 120.400 -0.488 0.000 2.525 41 K HA 0.638 4.958 4.320 -0.000 0.000 0.254 41 K C -1.325 175.323 176.600 0.080 0.000 0.934 41 K CA -0.569 55.625 56.287 -0.154 0.000 0.802 41 K CB 2.561 34.986 32.500 -0.124 0.000 1.295 41 K HN 0.462 nan 8.250 nan 0.000 0.433 42 V N 0.765 120.758 119.914 0.132 0.000 2.876 42 V HA 0.543 4.663 4.120 -0.000 0.000 0.312 42 V C 0.602 176.721 176.094 0.041 0.000 1.085 42 V CA -0.966 61.403 62.300 0.115 0.000 0.945 42 V CB 1.832 33.742 31.823 0.146 0.000 1.017 42 V HN 0.923 nan 8.190 nan 0.000 0.428 43 G N 0.855 109.668 108.800 0.021 0.000 3.678 43 G HA2 0.481 4.441 3.960 -0.000 0.000 0.287 43 G HA3 0.481 4.441 3.960 -0.000 0.000 0.287 43 G C 0.101 174.996 174.900 -0.009 0.000 1.280 43 G CA 0.448 45.546 45.100 -0.004 0.000 1.118 43 G HN 0.780 nan 8.290 nan 0.000 0.563 44 S N -0.710 114.986 115.700 -0.006 0.000 2.567 44 S HA 0.531 5.001 4.470 -0.000 0.000 0.270 44 S C -0.159 174.427 174.600 -0.022 0.000 1.152 44 S CA -0.663 57.528 58.200 -0.015 0.000 0.835 44 S CB 1.248 64.442 63.200 -0.010 0.000 1.115 44 S HN 0.075 nan 8.310 nan 0.000 0.459 45 M N 2.298 121.878 119.600 -0.033 0.000 2.692 45 M HA 0.264 4.744 4.480 -0.000 0.000 0.372 45 M C -0.741 175.527 176.300 -0.053 0.000 1.192 45 M CA -0.251 55.021 55.300 -0.046 0.000 0.928 45 M CB 0.254 32.823 32.600 -0.051 0.000 1.366 45 M HN 0.594 nan 8.290 nan 0.000 0.517 46 D N 0.535 120.911 120.400 -0.040 0.000 2.312 46 D HA 0.373 5.013 4.640 -0.000 0.000 0.252 46 D C 1.112 177.377 176.300 -0.057 0.000 1.150 46 D CA 0.153 54.135 54.000 -0.030 0.000 0.870 46 D CB 1.461 42.260 40.800 -0.002 0.000 1.153 46 D HN 0.302 nan 8.370 nan 0.000 0.457 47 A N 3.829 126.593 122.820 -0.094 0.000 1.869 47 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 47 A C 1.772 179.215 177.584 -0.235 0.000 1.203 47 A CA 1.958 53.878 52.037 -0.195 0.000 0.638 47 A CB -1.109 17.732 19.000 -0.266 0.000 0.831 47 A HN 0.877 nan 8.150 nan 0.000 0.450 48 H N -0.399 118.603 119.070 -0.113 0.000 2.319 48 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 48 H C 2.171 177.434 175.328 -0.108 0.000 1.092 48 H CA 2.023 58.001 56.048 -0.117 0.000 1.302 48 H CB -0.063 29.648 29.762 -0.085 0.000 1.373 48 H HN 0.510 nan 8.280 nan 0.000 0.497 49 K N -0.030 120.389 120.400 0.032 0.000 2.026 49 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 49 K C 2.234 178.804 176.600 -0.050 0.000 1.048 49 K CA 1.484 57.769 56.287 -0.004 0.000 0.929 49 K CB -0.255 32.245 32.500 0.001 0.000 0.713 49 K HN 0.060 nan 8.250 nan 0.000 0.439 50 V N 2.108 121.973 119.914 -0.081 0.000 2.287 50 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 50 V C 2.245 178.219 176.094 -0.199 0.000 1.053 50 V CA 1.771 63.996 62.300 -0.125 0.000 1.027 50 V CB -0.488 31.261 31.823 -0.123 0.000 0.646 50 V HN 0.285 nan 8.190 nan 0.000 0.447 51 I N 0.474 120.919 120.570 -0.210 0.000 2.163 51 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 51 I C 2.719 178.733 176.117 -0.172 0.000 1.085 51 I CA 1.631 62.782 61.300 -0.249 0.000 1.347 51 I CB -0.742 37.018 38.000 -0.400 0.000 1.044 51 I HN 0.310 nan 8.210 nan 0.000 0.408 52 A N 0.946 123.694 122.820 -0.119 0.000 1.865 52 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 52 A C 2.579 180.134 177.584 -0.049 0.000 1.191 52 A CA 2.186 54.194 52.037 -0.048 0.000 0.623 52 A CB -1.013 17.977 19.000 -0.016 0.000 0.826 52 A HN 0.444 nan 8.150 nan 0.000 0.444 53 A N -0.092 122.685 122.820 -0.072 0.000 1.841 53 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 53 A C 2.165 179.653 177.584 -0.160 0.000 1.199 53 A CA 1.684 53.689 52.037 -0.054 0.000 0.621 53 A CB -0.829 18.166 19.000 -0.007 0.000 0.835 53 A HN 0.495 nan 8.150 nan 0.000 0.445 54 I N -0.563 119.745 120.570 -0.438 0.000 2.145 54 I HA -0.339 3.831 4.170 -0.000 0.000 0.244 54 I C 2.679 178.676 176.117 -0.199 0.000 1.075 54 I CA 2.091 63.022 61.300 -0.615 0.000 1.332 54 I CB -0.319 37.291 38.000 -0.651 0.000 1.033 54 I HN 0.591 nan 8.210 nan 0.000 0.410 55 E N 0.190 120.339 120.200 -0.086 0.000 2.058 55 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 55 E C 2.041 178.657 176.600 0.026 0.000 0.997 55 E CA 2.132 58.547 56.400 0.026 0.000 0.801 55 E CB 0.040 29.810 29.700 0.116 0.000 0.746 55 E HN 0.466 nan 8.360 nan 0.000 0.450 56 T N 0.708 115.275 114.554 0.022 0.000 2.643 56 T HA -0.144 4.206 4.350 -0.000 0.000 0.264 56 T C 1.933 176.669 174.700 0.060 0.000 1.045 56 T CA 1.606 63.731 62.100 0.042 0.000 1.155 56 T CB -0.470 68.426 68.868 0.046 0.000 0.863 56 T HN 0.343 nan 8.240 nan 0.000 0.420 57 A N 1.257 124.131 122.820 0.090 0.000 2.024 57 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 57 A C 2.574 180.230 177.584 0.120 0.000 1.164 57 A CA 1.967 54.092 52.037 0.146 0.000 0.643 57 A CB -0.816 18.373 19.000 0.315 0.000 0.806 57 A HN 0.440 nan 8.150 nan 0.000 0.451 58 S N -0.452 115.296 115.700 0.079 0.000 2.371 58 S HA -0.105 4.364 4.470 -0.000 0.000 0.224 58 S C 1.963 176.592 174.600 0.049 0.000 1.029 58 S CA 1.517 59.755 58.200 0.063 0.000 0.978 58 S CB -0.157 63.060 63.200 0.027 0.000 0.833 58 S HN 0.675 nan 8.310 nan 0.000 0.466 59 K N 1.365 121.789 120.400 0.039 0.000 2.007 59 K HA 0.022 4.342 4.320 -0.000 0.000 0.206 59 K C 2.069 178.692 176.600 0.037 0.000 1.047 59 K CA 0.793 57.098 56.287 0.031 0.000 0.937 59 K CB -0.187 32.328 32.500 0.026 0.000 0.718 59 K HN 0.118 nan 8.250 nan 0.000 0.438 60 K N 1.380 121.806 120.400 0.044 0.000 2.520 60 K HA -0.124 4.196 4.320 -0.000 0.000 0.197 60 K C 1.154 177.781 176.600 0.045 0.000 1.044 60 K CA 1.520 57.833 56.287 0.043 0.000 0.938 60 K CB 0.069 32.598 32.500 0.049 0.000 0.767 60 K HN 0.192 nan 8.250 nan 0.000 0.481 61 S N -2.387 113.344 115.700 0.051 0.000 2.603 61 S HA 0.217 4.687 4.470 -0.000 0.000 0.232 61 S C 1.063 175.692 174.600 0.048 0.000 1.016 61 S CA 0.101 58.333 58.200 0.053 0.000 0.976 61 S CB 0.889 64.130 63.200 0.067 0.000 0.921 61 S HN 0.377 nan 8.310 nan 0.000 0.516 62 G N 1.181 110.006 108.800 0.042 0.000 2.162 62 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 62 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 62 G C 0.676 175.602 174.900 0.042 0.000 0.976 62 G CA 0.300 45.422 45.100 0.037 0.000 0.655 62 G HN 0.698 nan 8.290 nan 0.000 0.533 63 V N -0.266 119.677 119.914 0.049 0.000 2.970 63 V HA 0.278 4.398 4.120 -0.000 0.000 0.260 63 V C 1.303 177.417 176.094 0.033 0.000 1.100 63 V CA 1.802 64.135 62.300 0.055 0.000 1.122 63 V CB -0.244 31.619 31.823 0.065 0.000 0.721 63 V HN 0.529 nan 8.190 nan 0.000 0.483 64 I N -0.678 119.903 120.570 0.018 0.000 2.743 64 I HA 0.285 4.454 4.170 -0.000 0.000 0.292 64 I C -0.968 175.145 176.117 -0.005 0.000 1.343 64 I CA -0.840 60.456 61.300 -0.006 0.000 1.038 64 I CB 2.508 40.490 38.000 -0.029 0.000 1.311 64 I HN -0.069 nan 8.210 nan 0.000 0.426 65 Q N 2.604 122.396 119.800 -0.013 0.000 2.300 65 Q HA 0.147 4.487 4.340 -0.000 0.000 0.280 65 Q C 1.086 177.080 176.000 -0.010 0.000 1.033 65 Q CA 0.413 56.212 55.803 -0.008 0.000 0.903 65 Q CB 0.798 29.530 28.738 -0.011 0.000 1.195 65 Q HN 0.584 nan 8.270 nan 0.000 0.386 66 S N 1.871 117.572 115.700 0.001 0.000 2.461 66 S HA -0.157 4.313 4.470 -0.000 0.000 0.249 66 S C 0.239 174.841 174.600 0.002 0.000 1.012 66 S CA 1.329 59.532 58.200 0.005 0.000 0.982 66 S CB 0.016 63.223 63.200 0.011 0.000 0.764 66 S HN 0.453 nan 8.310 nan 0.000 0.506 67 E N -1.342 118.856 120.200 -0.003 0.000 2.413 67 E HA 0.590 4.940 4.350 -0.000 0.000 0.277 67 E C -0.302 176.292 176.600 -0.010 0.000 0.958 67 E CA -0.415 55.985 56.400 -0.001 0.000 0.779 67 E CB 1.748 31.452 29.700 0.008 0.000 1.278 67 E HN 0.130 nan 8.360 nan 0.000 0.456 68 G N 1.362 110.162 108.800 -0.001 0.000 3.152 68 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.666 68 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.666 68 G C -0.089 174.801 174.900 -0.017 0.000 1.205 68 G CA -0.193 44.907 45.100 0.000 0.000 1.178 68 G HN 0.527 nan 8.290 nan 0.000 0.510 69 Y N 3.052 123.306 120.300 -0.077 0.000 2.139 69 Y HA -0.281 4.269 4.550 -0.000 0.000 0.282 69 Y C 2.696 178.528 175.900 -0.113 0.000 1.179 69 Y CA 2.979 61.019 58.100 -0.101 0.000 1.161 69 Y CB -0.079 38.329 38.460 -0.086 0.000 0.970 69 Y HN 0.738 nan 8.280 nan 0.000 0.511 70 R N 0.462 120.761 120.500 -0.336 0.000 2.122 70 R HA -0.242 4.098 4.340 -0.000 0.000 0.236 70 R C 2.188 178.255 176.300 -0.388 0.000 1.129 70 R CA 2.592 58.454 56.100 -0.397 0.000 0.925 70 R CB -0.397 29.809 30.300 -0.156 0.000 0.850 70 R HN 0.617 nan 8.270 nan 0.000 0.431 71 E N -0.428 119.610 120.200 -0.270 0.000 2.106 71 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 71 E C 2.064 178.478 176.600 -0.311 0.000 0.984 71 E CA 1.116 57.372 56.400 -0.239 0.000 0.806 71 E CB -0.166 29.445 29.700 -0.148 0.000 0.750 71 E HN 0.255 nan 8.360 nan 0.000 0.458 72 S N 0.346 115.817 115.700 -0.382 0.000 2.383 72 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 72 S C 1.963 176.094 174.600 -0.781 0.000 1.026 72 S CA 1.381 59.242 58.200 -0.565 0.000 0.981 72 S CB -0.230 62.643 63.200 -0.544 0.000 0.818 72 S HN 0.407 nan 8.310 nan 0.000 0.472 73 H N 1.050 119.650 119.070 -0.783 0.000 2.389 73 H HA 0.164 4.720 4.556 -0.000 0.000 0.299 73 H C 1.966 177.024 175.328 -0.451 0.000 1.081 73 H CA 1.719 57.359 56.048 -0.679 0.000 1.345 73 H CB -0.573 28.615 29.762 -0.957 0.000 1.393 73 H HN 0.347 nan 8.280 nan 0.000 0.520 74 A N 0.441 122.924 122.820 -0.561 0.000 1.930 74 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 74 A C 2.377 179.804 177.584 -0.260 0.000 1.175 74 A CA 1.336 53.092 52.037 -0.469 0.000 0.627 74 A CB -0.869 17.896 19.000 -0.392 0.000 0.815 74 A HN 0.458 nan 8.150 nan 0.000 0.443 75 L N -1.226 119.872 121.223 -0.208 0.000 1.994 75 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 75 L C 2.347 179.261 176.870 0.074 0.000 1.071 75 L CA 1.944 56.746 54.840 -0.063 0.000 0.745 75 L CB -0.899 41.128 42.059 -0.053 0.000 0.892 75 L HN 0.466 nan 8.230 nan 0.000 0.431 76 Y N -0.008 120.221 120.300 -0.118 0.000 2.114 76 Y HA -0.313 4.237 4.550 -0.000 0.000 0.282 76 Y C 2.893 178.785 175.900 -0.012 0.000 1.165 76 Y CA 1.766 59.830 58.100 -0.060 0.000 1.148 76 Y CB -1.302 37.153 38.460 -0.008 0.000 0.972 76 Y HN 0.453 nan 8.280 nan 0.000 0.504 77 H N -1.298 117.719 119.070 -0.088 0.000 2.357 77 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 77 H C 2.271 177.561 175.328 -0.063 0.000 1.082 77 H CA 0.689 56.663 56.048 -0.123 0.000 1.342 77 H CB 0.052 29.643 29.762 -0.284 0.000 1.389 77 H HN 0.319 nan 8.280 nan 0.000 0.511 78 A N 0.566 123.414 122.820 0.045 0.000 1.908 78 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 78 A C 2.501 180.103 177.584 0.031 0.000 1.181 78 A CA 2.141 54.197 52.037 0.032 0.000 0.627 78 A CB -0.947 18.062 19.000 0.016 0.000 0.818 78 A HN 0.339 nan 8.150 nan 0.000 0.445 79 T N 0.006 114.572 114.554 0.019 0.000 2.708 79 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 79 T C 1.967 176.653 174.700 -0.024 0.000 1.037 79 T CA 1.628 63.719 62.100 -0.015 0.000 1.146 79 T CB -0.253 68.585 68.868 -0.050 0.000 0.865 79 T HN 0.289 nan 8.240 nan 0.000 0.435 80 M N 1.025 120.612 119.600 -0.022 0.000 2.159 80 M HA -0.041 4.439 4.480 -0.000 0.000 0.263 80 M C 2.322 178.719 176.300 0.163 0.000 1.063 80 M CA 1.312 56.602 55.300 -0.016 0.000 1.110 80 M CB -0.937 31.639 32.600 -0.040 0.000 1.374 80 M HN 0.403 nan 8.290 nan 0.000 0.411 81 E N 0.104 120.374 120.200 0.118 0.000 2.106 81 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 81 E C 1.917 178.613 176.600 0.159 0.000 0.984 81 E CA 1.191 57.680 56.400 0.148 0.000 0.806 81 E CB 0.147 29.878 29.700 0.052 0.000 0.750 81 E HN 0.425 nan 8.360 nan 0.000 0.458 82 A N 0.921 123.799 122.820 0.096 0.000 1.968 82 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 82 A C 2.141 179.761 177.584 0.060 0.000 1.169 82 A CA 0.523 52.610 52.037 0.083 0.000 0.638 82 A CB -0.469 18.572 19.000 0.068 0.000 0.812 82 A HN 0.333 nan 8.150 nan 0.000 0.446 83 L N -1.189 120.033 121.223 -0.002 0.000 2.191 83 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 83 L C 2.301 179.099 176.870 -0.121 0.000 1.103 83 L CA 1.278 56.062 54.840 -0.093 0.000 0.769 83 L CB -0.407 41.536 42.059 -0.195 0.000 0.908 83 L HN 0.529 nan 8.230 nan 0.000 0.438 84 H N -1.570 117.493 119.070 -0.012 0.000 2.491 84 H HA -0.060 4.496 4.556 -0.000 0.000 0.290 84 H C 2.092 177.432 175.328 0.019 0.000 1.050 84 H CA 1.024 57.069 56.048 -0.004 0.000 1.309 84 H CB -0.108 29.648 29.762 -0.011 0.000 1.392 84 H HN 0.322 nan 8.280 nan 0.000 0.554 85 G N 0.194 109.076 108.800 0.137 0.000 2.425 85 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.213 85 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.213 85 G C 1.796 176.759 174.900 0.104 0.000 1.201 85 G CA 1.156 46.332 45.100 0.126 0.000 0.799 85 G HN 0.395 nan 8.290 nan 0.000 0.534 86 V N 0.006 119.962 119.914 0.070 0.000 2.594 86 V HA -0.038 4.082 4.120 -0.000 0.000 0.253 86 V C 2.292 178.390 176.094 0.006 0.000 1.069 86 V CA 2.188 64.507 62.300 0.031 0.000 1.082 86 V CB -1.324 30.498 31.823 -0.002 0.000 0.680 86 V HN 0.450 nan 8.190 nan 0.000 0.469 87 T N -2.186 112.364 114.554 -0.007 0.000 3.223 87 T HA 0.286 4.636 4.350 -0.000 0.000 0.259 87 T C 0.724 175.425 174.700 0.001 0.000 1.015 87 T CA -0.304 61.782 62.100 -0.025 0.000 0.908 87 T CB -0.621 68.209 68.868 -0.063 0.000 1.054 87 T HN 0.609 nan 8.240 nan 0.000 0.567 88 R N 0.824 121.344 120.500 0.034 0.000 3.301 88 R HA -0.194 4.146 4.340 -0.000 0.000 0.249 88 R C 1.281 177.609 176.300 0.047 0.000 0.964 88 R CA 0.465 56.595 56.100 0.050 0.000 0.653 88 R CB -2.458 27.861 30.300 0.032 0.000 1.043 88 R HN 0.912 nan 8.270 nan 0.000 0.454 89 G N -0.671 108.170 108.800 0.067 0.000 2.143 89 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.249 89 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.249 89 G C -0.177 174.762 174.900 0.065 0.000 0.981 89 G CA 0.357 45.507 45.100 0.083 0.000 0.665 89 G HN 0.396 nan 8.290 nan 0.000 0.528 90 E N -0.587 119.629 120.200 0.027 0.000 2.914 90 E HA 0.370 4.720 4.350 -0.000 0.000 0.246 90 E C 1.187 177.767 176.600 -0.033 0.000 1.146 90 E CA -0.752 55.651 56.400 0.005 0.000 0.803 90 E CB 0.700 30.398 29.700 -0.004 0.000 1.409 90 E HN 0.195 nan 8.360 nan 0.000 0.392 91 M N 1.958 121.520 119.600 -0.063 0.000 2.088 91 M HA -0.186 4.294 4.480 -0.000 0.000 0.256 91 M C 1.724 177.975 176.300 -0.081 0.000 1.071 91 M CA 1.727 56.946 55.300 -0.135 0.000 1.097 91 M CB -0.480 32.011 32.600 -0.181 0.000 1.315 91 M HN 0.578 nan 8.290 nan 0.000 0.406 92 L N -0.614 120.582 121.223 -0.045 0.000 2.081 92 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 92 L C 1.726 178.579 176.870 -0.028 0.000 1.080 92 L CA 1.280 56.104 54.840 -0.027 0.000 0.754 92 L CB -0.292 41.760 42.059 -0.012 0.000 0.893 92 L HN 0.329 nan 8.230 nan 0.000 0.433 93 L N -0.184 121.021 121.223 -0.030 0.000 2.465 93 L HA 0.002 4.342 4.340 -0.000 0.000 0.224 93 L C 2.429 179.277 176.870 -0.037 0.000 1.145 93 L CA 1.360 56.182 54.840 -0.030 0.000 0.834 93 L CB -1.317 40.725 42.059 -0.029 0.000 0.944 93 L HN 0.243 nan 8.230 nan 0.000 0.451 94 G N -1.636 107.137 108.800 -0.045 0.000 2.421 94 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 94 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 94 G C 1.653 176.528 174.900 -0.041 0.000 1.143 94 G CA 0.770 45.840 45.100 -0.050 0.000 0.784 94 G HN 0.415 nan 8.290 nan 0.000 0.541 95 S N 0.644 116.323 115.700 -0.035 0.000 2.383 95 S HA 0.021 4.491 4.470 -0.000 0.000 0.227 95 S C 2.162 176.749 174.600 -0.022 0.000 1.026 95 S CA 0.528 58.714 58.200 -0.023 0.000 0.981 95 S CB -0.190 63.004 63.200 -0.012 0.000 0.818 95 S HN 0.285 nan 8.310 nan 0.000 0.472 96 L N 0.906 122.115 121.223 -0.024 0.000 2.291 96 L HA 0.095 4.435 4.340 -0.000 0.000 0.214 96 L C 0.322 177.177 176.870 -0.026 0.000 1.120 96 L CA 0.324 55.151 54.840 -0.023 0.000 0.799 96 L CB -0.431 41.614 42.059 -0.022 0.000 0.925 96 L HN 0.223 nan 8.230 nan 0.000 0.446 97 L N 1.142 122.347 121.223 -0.030 0.000 2.433 97 L HA 0.144 4.484 4.340 -0.000 0.000 0.275 97 L C 0.877 177.730 176.870 -0.029 0.000 1.128 97 L CA -0.038 54.783 54.840 -0.032 0.000 0.875 97 L CB 0.299 42.335 42.059 -0.039 0.000 1.171 97 L HN 0.159 nan 8.230 nan 0.000 0.463 98 R N 1.733 122.217 120.500 -0.027 0.000 2.607 98 R HA 0.454 4.794 4.340 -0.000 0.000 0.261 98 R C 0.681 176.964 176.300 -0.027 0.000 1.051 98 R CA 0.007 56.093 56.100 -0.024 0.000 1.110 98 R CB 0.668 30.956 30.300 -0.020 0.000 1.158 98 R HN 0.663 nan 8.270 nan 0.000 0.543 99 T N -0.438 114.100 114.554 -0.026 0.000 3.110 99 T HA -0.120 4.230 4.350 -0.000 0.000 0.445 99 T C -0.437 174.240 174.700 -0.039 0.000 0.772 99 T CA 1.013 63.096 62.100 -0.029 0.000 2.271 99 T CB -1.601 67.252 68.868 -0.025 0.000 1.657 99 T HN 1.817 nan 8.240 nan 0.000 0.594 100 V N 2.996 122.883 119.914 -0.044 0.000 2.888 100 V HA 0.903 5.023 4.120 -0.000 0.000 0.309 100 V C 0.282 176.335 176.094 -0.069 0.000 1.114 100 V CA 0.148 62.411 62.300 -0.061 0.000 0.940 100 V CB 2.424 34.212 31.823 -0.059 0.000 1.021 100 V HN 0.958 nan 8.190 nan 0.000 0.426 101 G N 4.276 113.015 108.800 -0.102 0.000 2.461 101 G HA2 0.676 4.636 3.960 -0.000 0.000 0.323 101 G HA3 0.676 4.636 3.960 -0.000 0.000 0.323 101 G C -1.842 172.977 174.900 -0.135 0.000 1.229 101 G CA -0.557 44.479 45.100 -0.107 0.000 0.941 101 G HN 0.857 nan 8.290 nan 0.000 0.477 102 L N 1.625 122.802 121.223 -0.076 0.000 2.404 102 L HA 0.625 4.965 4.340 -0.000 0.000 0.272 102 L C -0.091 176.788 176.870 0.015 0.000 0.980 102 L CA -0.789 54.025 54.840 -0.043 0.000 0.836 102 L CB 1.778 43.845 42.059 0.013 0.000 1.238 102 L HN 0.575 nan 8.230 nan 0.000 0.408 103 R N 4.155 124.651 120.500 -0.006 0.000 2.407 103 R HA 0.734 5.074 4.340 -0.000 0.000 0.303 103 R C -1.482 174.868 176.300 0.082 0.000 0.981 103 R CA -0.523 55.560 56.100 -0.028 0.000 0.905 103 R CB 1.049 31.350 30.300 0.002 0.000 1.099 103 R HN 0.589 nan 8.270 nan 0.000 0.459 104 F N 0.996 120.964 119.950 0.030 0.000 2.588 104 F HA 0.849 5.376 4.527 -0.000 0.000 0.314 104 F C -1.486 174.329 175.800 0.025 0.000 1.069 104 F CA -1.295 56.723 58.000 0.030 0.000 0.931 104 F CB 1.815 40.825 39.000 0.015 0.000 1.260 104 F HN 0.515 nan 8.300 nan 0.000 0.465 105 A N 2.286 125.278 122.820 0.287 0.000 2.381 105 A HA 0.778 5.098 4.320 -0.000 0.000 0.299 105 A C -1.769 175.918 177.584 0.172 0.000 1.049 105 A CA -0.780 51.359 52.037 0.170 0.000 0.715 105 A CB 1.348 20.379 19.000 0.052 0.000 1.222 105 A HN 0.835 nan 8.150 nan 0.000 0.428 106 V N 2.263 122.274 119.914 0.162 0.000 2.628 106 V HA 0.694 4.814 4.120 -0.000 0.000 0.306 106 V C -0.880 175.239 176.094 0.042 0.000 1.045 106 V CA -0.610 61.749 62.300 0.099 0.000 0.905 106 V CB 1.537 33.426 31.823 0.111 0.000 0.997 106 V HN 0.764 nan 8.190 nan 0.000 0.436 107 L N 4.562 125.789 121.223 0.007 0.000 2.441 107 L HA 0.588 4.928 4.340 -0.000 0.000 0.270 107 L C -0.440 176.471 176.870 0.067 0.000 0.973 107 L CA -0.195 54.624 54.840 -0.035 0.000 0.842 107 L CB 1.628 43.533 42.059 -0.255 0.000 1.239 107 L HN 0.651 nan 8.230 nan 0.000 0.406 108 R N 3.114 123.723 120.500 0.182 0.000 2.437 108 R HA 0.872 5.212 4.340 -0.000 0.000 0.310 108 R C -0.739 175.813 176.300 0.420 0.000 0.955 108 R CA -0.095 56.154 56.100 0.248 0.000 0.851 108 R CB 1.687 32.074 30.300 0.144 0.000 1.161 108 R HN 0.811 nan 8.270 nan 0.000 0.446 109 G N 2.253 111.346 108.800 0.488 0.000 2.349 109 G HA2 0.003 3.962 3.960 -0.000 0.000 0.294 109 G HA3 0.003 3.962 3.960 -0.000 0.000 0.294 109 G C -1.666 173.320 174.900 0.143 0.000 1.380 109 G CA -0.836 44.435 45.100 0.284 0.000 0.811 109 G HN 0.495 nan 8.290 nan 0.000 0.519 110 N N 0.387 118.960 118.700 -0.211 0.000 2.497 110 N HA 0.315 5.055 4.740 -0.000 0.000 0.268 110 N C -1.560 173.730 175.510 -0.367 0.000 1.171 110 N CA -1.428 51.479 53.050 -0.237 0.000 0.948 110 N CB 2.067 40.411 38.487 -0.239 0.000 1.069 110 N HN 0.007 nan 8.380 nan 0.000 0.460 111 P HA 0.042 nan 4.420 nan 0.000 0.221 111 P C -0.659 176.365 177.300 -0.460 0.000 1.155 111 P CA 1.209 63.976 63.100 -0.555 0.000 0.812 111 P CB 0.190 31.240 31.700 -1.083 0.000 0.801 112 Y N -3.386 116.853 120.300 -0.103 0.000 2.730 112 Y HA 0.694 5.244 4.550 -0.000 0.000 0.325 112 Y C 1.977 177.825 175.900 -0.085 0.000 1.132 112 Y CA -0.818 57.234 58.100 -0.080 0.000 1.206 112 Y CB -0.478 37.940 38.460 -0.071 0.000 1.390 112 Y HN -0.360 nan 8.280 nan 0.000 0.555 113 E N -0.134 120.139 120.200 0.121 0.000 2.474 113 E HA 0.287 4.637 4.350 -0.000 0.000 0.194 113 E C 1.059 177.688 176.600 0.050 0.000 1.041 113 E CA 0.523 56.941 56.400 0.030 0.000 0.874 113 E CB -0.936 28.768 29.700 0.007 0.000 0.914 113 E HN 0.856 nan 8.360 nan 0.000 0.498 114 S N 0.102 115.870 115.700 0.114 0.000 2.563 114 S HA 0.376 4.846 4.470 -0.000 0.000 0.269 114 S C 1.600 176.241 174.600 0.069 0.000 1.364 114 S CA 0.484 58.733 58.200 0.083 0.000 1.010 114 S CB -0.028 63.227 63.200 0.091 0.000 0.877 114 S HN 0.801 nan 8.310 nan 0.000 0.549 115 E N 0.373 120.600 120.200 0.045 0.000 2.150 115 E HA 0.359 4.709 4.350 -0.000 0.000 0.193 115 E C 1.286 177.920 176.600 0.056 0.000 0.985 115 E CA 0.956 57.377 56.400 0.034 0.000 0.814 115 E CB -1.166 28.547 29.700 0.022 0.000 0.752 115 E HN 1.763 nan 8.360 nan 0.000 0.466 116 A N 1.396 124.264 122.820 0.080 0.000 2.515 116 A HA 0.190 4.510 4.320 -0.000 0.000 0.276 116 A C 1.256 178.924 177.584 0.140 0.000 1.104 116 A CA 0.923 53.026 52.037 0.109 0.000 0.822 116 A CB -0.391 18.685 19.000 0.127 0.000 1.016 116 A HN 0.469 nan 8.150 nan 0.000 0.530 117 E N 3.526 123.787 120.200 0.103 0.000 2.149 117 E HA -0.207 4.143 4.350 -0.000 0.000 0.215 117 E C 1.537 178.228 176.600 0.151 0.000 1.055 117 E CA 2.187 58.645 56.400 0.096 0.000 0.870 117 E CB -0.687 29.059 29.700 0.078 0.000 0.764 117 E HN 1.656 nan 8.360 nan 0.000 0.463 118 G N 1.825 110.762 108.800 0.229 0.000 2.424 118 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.290 118 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.290 118 G C -0.466 174.687 174.900 0.420 0.000 0.912 118 G CA 0.673 46.004 45.100 0.384 0.000 1.142 118 G HN 0.399 nan 8.290 nan 0.000 0.501 119 D N -0.571 119.995 120.400 0.277 0.000 2.383 119 D HA 0.399 5.039 4.640 -0.000 0.000 0.252 119 D C 0.209 176.703 176.300 0.322 0.000 1.166 119 D CA 0.089 54.233 54.000 0.240 0.000 0.879 119 D CB 0.321 41.185 40.800 0.107 0.000 1.164 119 D HN 0.300 nan 8.370 nan 0.000 0.462 120 W N 3.037 124.369 121.300 0.053 0.000 2.799 120 W HA 0.592 5.252 4.660 -0.000 0.000 0.349 120 W C -0.319 176.245 176.519 0.074 0.000 1.100 120 W CA -0.783 56.602 57.345 0.066 0.000 1.174 120 W CB 1.045 30.544 29.460 0.064 0.000 1.427 120 W HN 0.135 nan 8.180 nan 0.000 0.547 121 I N 2.061 122.771 120.570 0.233 0.000 2.582 121 I HA 0.736 4.906 4.170 -0.000 0.000 0.292 121 I C -1.024 175.164 176.117 0.118 0.000 1.066 121 I CA -0.797 60.581 61.300 0.130 0.000 1.053 121 I CB 1.306 39.322 38.000 0.027 0.000 1.241 121 I HN 0.489 nan 8.210 nan 0.000 0.421 122 A N 6.860 129.727 122.820 0.078 0.000 2.356 122 A HA 0.778 5.098 4.320 -0.000 0.000 0.310 122 A C -1.566 176.041 177.584 0.039 0.000 1.075 122 A CA -0.476 51.596 52.037 0.058 0.000 0.746 122 A CB 1.740 20.752 19.000 0.021 0.000 1.221 122 A HN 0.417 nan 8.150 nan 0.000 0.443 123 V N 2.580 122.524 119.914 0.050 0.000 2.448 123 V HA 0.629 4.749 4.120 -0.000 0.000 0.295 123 V C 0.117 176.257 176.094 0.076 0.000 1.025 123 V CA -0.216 62.120 62.300 0.060 0.000 0.859 123 V CB 1.739 33.584 31.823 0.037 0.000 0.988 123 V HN 1.079 nan 8.190 nan 0.000 0.431 124 S N 6.192 121.952 115.700 0.100 0.000 2.502 124 S HA 0.831 5.301 4.470 -0.000 0.000 0.304 124 S C -1.232 173.463 174.600 0.159 0.000 1.097 124 S CA -0.758 57.510 58.200 0.112 0.000 1.045 124 S CB 1.687 64.936 63.200 0.082 0.000 1.019 124 S HN 0.310 nan 8.310 nan 0.000 0.481 125 L N 3.536 124.858 121.223 0.165 0.000 2.362 125 L HA 0.550 4.890 4.340 -0.000 0.000 0.275 125 L C -1.061 175.926 176.870 0.196 0.000 0.998 125 L CA -0.794 54.148 54.840 0.171 0.000 0.820 125 L CB 1.342 43.470 42.059 0.115 0.000 1.270 125 L HN 0.893 nan 8.230 nan 0.000 0.415 126 Y N 2.161 122.447 120.300 -0.024 0.000 2.338 126 Y HA 0.748 5.298 4.550 -0.000 0.000 0.328 126 Y C 0.096 175.876 175.900 -0.200 0.000 0.965 126 Y CA -1.394 56.594 58.100 -0.186 0.000 1.208 126 Y CB 1.699 40.092 38.460 -0.113 0.000 1.132 126 Y HN 0.604 nan 8.280 nan 0.000 0.469 127 G N 2.987 111.546 108.800 -0.401 0.000 2.371 127 G HA2 0.516 4.476 3.960 -0.000 0.000 0.326 127 G HA3 0.516 4.476 3.960 -0.000 0.000 0.326 127 G C -1.046 173.510 174.900 -0.573 0.000 1.127 127 G CA -0.832 44.024 45.100 -0.408 0.000 0.885 127 G HN 0.723 nan 8.290 nan 0.000 0.477 128 T N 0.013 114.296 114.554 -0.452 0.000 2.864 128 T HA 0.522 4.872 4.350 -0.000 0.000 0.310 128 T C -0.141 174.450 174.700 -0.182 0.000 1.040 128 T CA -0.513 61.373 62.100 -0.358 0.000 0.977 128 T CB 0.828 69.469 68.868 -0.380 0.000 0.976 128 T HN 0.327 nan 8.240 nan 0.000 0.459 129 I N 3.512 124.018 120.570 -0.106 0.000 2.291 129 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 129 I C 1.123 177.220 176.117 -0.035 0.000 1.064 129 I CA -0.350 60.918 61.300 -0.055 0.000 1.269 129 I CB 0.703 38.693 38.000 -0.017 0.000 1.418 129 I HN 0.865 nan 8.210 nan 0.000 0.485 130 G N 4.372 113.147 108.800 -0.043 0.000 2.613 130 G HA2 0.847 4.807 3.960 -0.000 0.000 0.303 130 G HA3 0.847 4.807 3.960 -0.000 0.000 0.303 130 G C -1.219 173.669 174.900 -0.020 0.000 1.312 130 G CA -0.621 44.461 45.100 -0.030 0.000 1.036 130 G HN 0.692 nan 8.290 nan 0.000 0.513 131 A N -0.709 122.102 122.820 -0.015 0.000 2.422 131 A HA 0.730 5.050 4.320 -0.000 0.000 0.302 131 A C -1.896 175.681 177.584 -0.012 0.000 1.041 131 A CA -1.230 50.800 52.037 -0.012 0.000 0.708 131 A CB 1.777 20.774 19.000 -0.006 0.000 1.257 131 A HN 0.308 nan 8.150 nan 0.000 0.414 132 P HA -0.173 nan 4.420 nan 0.000 0.219 132 P C 1.397 178.692 177.300 -0.009 0.000 1.144 132 P CA 2.764 65.857 63.100 -0.011 0.000 0.806 132 P CB 0.051 31.745 31.700 -0.010 0.000 0.771 133 I N -1.674 118.891 120.570 -0.007 0.000 4.728 133 I HA 0.301 4.471 4.170 -0.000 0.000 0.233 133 I C 2.406 178.521 176.117 -0.004 0.000 1.004 133 I CA 1.016 62.314 61.300 -0.005 0.000 1.677 133 I CB -1.622 36.376 38.000 -0.003 0.000 1.509 133 I HN -0.131 nan 8.210 nan 0.000 0.463 134 K N 0.539 120.939 120.400 -0.001 0.000 2.374 134 K HA 0.189 4.509 4.320 -0.000 0.000 0.202 134 K C 2.554 179.154 176.600 0.000 0.000 1.044 134 K CA 2.201 58.489 56.287 0.001 0.000 0.933 134 K CB -1.810 30.692 32.500 0.005 0.000 0.745 134 K HN 2.829 nan 8.250 nan 0.000 0.474 135 G N -0.667 108.131 108.800 -0.004 0.000 2.512 135 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.254 135 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.254 135 G C -0.091 174.804 174.900 -0.008 0.000 1.199 135 G CA -0.075 45.020 45.100 -0.008 0.000 0.941 135 G HN 0.935 nan 8.290 nan 0.000 0.569 136 L N 2.099 123.315 121.223 -0.011 0.000 2.601 136 L HA 0.217 4.557 4.340 -0.000 0.000 0.277 136 L C 1.222 178.098 176.870 0.008 0.000 1.219 136 L CA 1.689 56.522 54.840 -0.012 0.000 0.915 136 L CB 0.471 42.521 42.059 -0.014 0.000 1.160 136 L HN 0.893 nan 8.230 nan 0.000 0.494 137 E N 2.939 123.155 120.200 0.025 0.000 2.508 137 E HA 0.114 4.464 4.350 -0.000 0.000 0.217 137 E C -0.691 175.997 176.600 0.147 0.000 0.896 137 E CA -0.146 56.292 56.400 0.064 0.000 1.118 137 E CB 0.908 30.639 29.700 0.051 0.000 1.133 137 E HN 0.701 nan 8.360 nan 0.000 0.526 138 H N -0.461 118.595 119.070 -0.023 0.000 3.043 138 H HA 0.210 4.766 4.556 -0.000 0.000 0.317 138 H C -1.622 173.675 175.328 -0.051 0.000 1.321 138 H CA -0.498 55.541 56.048 -0.015 0.000 1.243 138 H CB 1.431 31.185 29.762 -0.013 0.000 1.924 138 H HN -0.142 nan 8.280 nan 0.000 0.527 139 E N 0.954 121.071 120.200 -0.139 0.000 2.227 139 E HA 0.557 4.906 4.350 -0.000 0.000 0.268 139 E C -0.972 175.568 176.600 -0.099 0.000 0.907 139 E CA -0.959 55.356 56.400 -0.142 0.000 0.786 139 E CB 2.273 31.957 29.700 -0.027 0.000 1.191 139 E HN 0.568 nan 8.360 nan 0.000 0.411 140 T N -0.822 113.559 114.554 -0.289 0.000 2.916 140 T HA 0.664 5.013 4.350 -0.000 0.000 0.298 140 T C -1.020 173.464 174.700 -0.360 0.000 1.031 140 T CA -0.750 61.260 62.100 -0.151 0.000 0.993 140 T CB 0.470 69.324 68.868 -0.023 0.000 1.045 140 T HN 0.215 nan 8.240 nan 0.000 0.454 141 F N 0.630 120.669 119.950 0.149 0.000 2.561 141 F HA 0.890 5.417 4.527 -0.000 0.000 0.321 141 F C 0.779 176.635 175.800 0.094 0.000 1.065 141 F CA -0.583 57.500 58.000 0.138 0.000 0.934 141 F CB 2.762 41.819 39.000 0.095 0.000 1.215 141 F HN 1.133 nan 8.300 nan 0.000 0.471 142 G N 0.313 109.273 108.800 0.268 0.000 2.720 142 G HA2 0.648 4.608 3.960 -0.000 0.000 0.295 142 G HA3 0.648 4.608 3.960 -0.000 0.000 0.295 142 G C -2.381 172.606 174.900 0.145 0.000 1.437 142 G CA -0.810 44.393 45.100 0.172 0.000 0.886 142 G HN 0.567 nan 8.290 nan 0.000 0.509 143 V N -0.456 119.525 119.914 0.112 0.000 2.888 143 V HA 0.913 5.033 4.120 -0.000 0.000 0.309 143 V C 0.224 176.367 176.094 0.082 0.000 1.114 143 V CA -0.301 62.053 62.300 0.090 0.000 0.940 143 V CB 2.221 34.088 31.823 0.074 0.000 1.021 143 V HN 1.391 nan 8.190 nan 0.000 0.426 144 G N 3.081 111.927 108.800 0.076 0.000 2.707 144 G HA2 0.787 4.747 3.960 -0.000 0.000 0.299 144 G HA3 0.787 4.747 3.960 -0.000 0.000 0.299 144 G C -1.357 173.598 174.900 0.093 0.000 1.442 144 G CA -0.416 44.730 45.100 0.076 0.000 1.009 144 G HN 0.591 nan 8.290 nan 0.000 0.515 145 I N 2.183 122.831 120.570 0.129 0.000 2.439 145 I HA 0.351 4.521 4.170 -0.000 0.000 0.285 145 I C -0.593 175.661 176.117 0.228 0.000 1.021 145 I CA -0.614 60.816 61.300 0.217 0.000 1.091 145 I CB 1.945 40.109 38.000 0.273 0.000 1.242 145 I HN 0.412 nan 8.210 nan 0.000 0.439 146 N N 3.871 122.637 118.700 0.110 0.000 2.321 146 N HA 0.425 5.165 4.740 -0.000 0.000 0.290 146 N C -1.214 173.954 175.510 -0.569 0.000 1.212 146 N CA -0.906 52.026 53.050 -0.196 0.000 0.767 146 N CB 1.959 40.308 38.487 -0.230 0.000 1.494 146 N HN 0.585 nan 8.380 nan 0.000 0.479 147 H N 0.513 118.881 119.070 -1.169 0.000 2.482 147 H HA 0.372 4.928 4.556 -0.000 0.000 0.344 147 H C -0.276 174.701 175.328 -0.584 0.000 1.151 147 H CA -0.270 54.916 56.048 -1.436 0.000 1.300 147 H CB 1.050 29.921 29.762 -1.485 0.000 1.494 147 H HN 0.305 nan 8.280 nan 0.000 0.542 148 I N 0.000 120.288 120.570 -0.470 0.000 2.984 148 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 148 I CA 0.000 61.103 61.300 -0.329 0.000 1.566 148 I CB 0.000 37.913 38.000 -0.144 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494