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 2zh0_1_G DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA XXXXQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.765 174.700 0.108 0.000 1.109 2 T CA 0.000 62.166 62.100 0.111 0.000 1.349 2 T CB 0.000 68.921 68.868 0.089 0.000 0.612 3 L N 2.965 124.174 121.223 -0.023 0.000 2.456 3 L HA 0.471 4.812 4.340 0.001 0.000 0.277 3 L C 1.569 178.368 176.870 -0.118 0.000 1.124 3 L CA -0.134 54.577 54.840 -0.216 0.000 0.880 3 L CB -0.141 41.763 42.059 -0.259 0.000 1.192 3 L HN 0.941 nan 8.230 nan 0.000 0.463 4 H N 2.821 121.830 119.070 -0.102 0.000 3.086 4 H HA 0.064 4.621 4.556 0.001 0.000 0.265 4 H C 1.090 176.397 175.328 -0.036 0.000 1.092 4 H CA -0.106 55.918 56.048 -0.040 0.000 1.487 4 H CB 0.188 29.944 29.762 -0.010 0.000 1.514 4 H HN 0.746 nan 8.280 nan 0.000 0.497 5 K N 1.277 121.658 120.400 -0.031 0.000 2.218 5 K HA -0.149 4.171 4.320 0.001 0.000 0.205 5 K C 1.501 178.095 176.600 -0.010 0.000 1.046 5 K CA 1.686 57.955 56.287 -0.030 0.000 0.933 5 K CB 0.183 32.668 32.500 -0.026 0.000 0.728 5 K HN 0.779 nan 8.250 nan 0.000 0.454 6 E N 0.262 120.470 120.200 0.013 0.000 2.208 6 E HA -0.134 4.217 4.350 0.001 0.000 0.193 6 E C 0.712 177.366 176.600 0.089 0.000 0.988 6 E CA 0.872 57.296 56.400 0.040 0.000 0.828 6 E CB 0.151 29.877 29.700 0.044 0.000 0.763 6 E HN 0.459 nan 8.360 nan 0.000 0.478 7 R N 0.492 121.058 120.500 0.110 0.000 2.776 7 R HA 0.329 4.670 4.340 0.001 0.000 0.391 7 R C -0.314 176.084 176.300 0.164 0.000 1.116 7 R CA -0.344 55.922 56.100 0.277 0.000 1.056 7 R CB -0.105 30.411 30.300 0.359 0.000 1.369 7 R HN -0.177 nan 8.270 nan 0.000 0.590 8 R N 1.144 121.641 120.500 -0.005 0.000 2.345 8 R HA 0.124 4.464 4.340 0.001 0.000 0.331 8 R C 1.278 177.477 176.300 -0.168 0.000 1.067 8 R CA -0.050 55.989 56.100 -0.101 0.000 0.962 8 R CB 0.609 30.842 30.300 -0.111 0.000 0.987 8 R HN 0.333 nan 8.270 nan 0.000 0.451 9 I N 2.570 123.038 120.570 -0.171 0.000 2.286 9 I HA -0.201 3.970 4.170 0.001 0.000 0.248 9 I C 1.879 177.867 176.117 -0.215 0.000 1.115 9 I CA 1.734 62.873 61.300 -0.268 0.000 1.392 9 I CB 0.011 37.979 38.000 -0.053 0.000 1.065 9 I HN 0.793 nan 8.210 nan 0.000 0.418 10 G N 0.303 109.021 108.800 -0.136 0.000 2.404 10 G HA2 -0.256 3.705 3.960 0.001 0.000 0.214 10 G HA3 -0.256 3.705 3.960 0.001 0.000 0.214 10 G C 1.757 176.590 174.900 -0.111 0.000 1.189 10 G CA 0.645 45.688 45.100 -0.094 0.000 0.789 10 G HN 0.334 nan 8.290 nan 0.000 0.533 11 R N 0.051 120.475 120.500 -0.126 0.000 2.083 11 R HA -0.001 4.339 4.340 0.001 0.000 0.237 11 R C 2.562 178.777 176.300 -0.140 0.000 1.137 11 R CA 1.323 57.349 56.100 -0.122 0.000 0.951 11 R CB -0.444 29.788 30.300 -0.113 0.000 0.851 11 R HN 0.387 nan 8.270 nan 0.000 0.434 12 L N 0.797 121.901 121.223 -0.198 0.000 2.046 12 L HA -0.173 4.167 4.340 0.001 0.000 0.208 12 L C 2.723 179.460 176.870 -0.222 0.000 1.077 12 L CA 1.769 56.458 54.840 -0.251 0.000 0.747 12 L CB -0.412 41.381 42.059 -0.444 0.000 0.896 12 L HN 0.387 nan 8.230 nan 0.000 0.432 13 S N -1.266 114.308 115.700 -0.210 0.000 2.402 13 S HA -0.099 4.372 4.470 0.001 0.000 0.229 13 S C 1.830 176.398 174.600 -0.053 0.000 1.021 13 S CA 0.980 59.102 58.200 -0.129 0.000 0.974 13 S CB -0.574 62.571 63.200 -0.092 0.000 0.800 13 S HN 0.176 nan 8.310 nan 0.000 0.484 14 V N 1.381 121.268 119.914 -0.045 0.000 2.346 14 V HA -0.003 4.117 4.120 0.001 0.000 0.244 14 V C 2.485 178.565 176.094 -0.023 0.000 1.037 14 V CA 1.099 63.402 62.300 0.006 0.000 1.029 14 V CB -0.854 30.959 31.823 -0.016 0.000 0.663 14 V HN 0.331 nan 8.190 nan 0.000 0.454 15 L N -0.359 120.826 121.223 -0.064 0.000 2.042 15 L HA -0.181 4.159 4.340 0.001 0.000 0.210 15 L C 2.284 179.119 176.870 -0.059 0.000 1.076 15 L CA 1.858 56.658 54.840 -0.067 0.000 0.749 15 L CB -1.026 40.986 42.059 -0.078 0.000 0.893 15 L HN 0.353 nan 8.230 nan 0.000 0.432 16 L N -1.050 120.133 121.223 -0.066 0.000 2.056 16 L HA -0.169 4.171 4.340 0.001 0.000 0.207 16 L C 2.301 179.146 176.870 -0.041 0.000 1.078 16 L CA 1.615 56.421 54.840 -0.057 0.000 0.749 16 L CB -0.492 41.524 42.059 -0.073 0.000 0.901 16 L HN 0.292 nan 8.230 nan 0.000 0.433 17 L N -1.457 119.749 121.223 -0.027 0.000 2.217 17 L HA -0.060 4.280 4.340 0.001 0.000 0.211 17 L C 1.862 178.722 176.870 -0.017 0.000 1.107 17 L CA 1.139 55.976 54.840 -0.005 0.000 0.783 17 L CB -0.118 41.965 42.059 0.040 0.000 0.919 17 L HN 0.291 nan 8.230 nan 0.000 0.442 18 L N -0.201 120.991 121.223 -0.052 0.000 2.592 18 L HA 0.131 4.471 4.340 0.001 0.000 0.227 18 L C -0.009 176.821 176.870 -0.067 0.000 1.127 18 L CA -0.036 54.735 54.840 -0.115 0.000 0.884 18 L CB -0.255 41.730 42.059 -0.125 0.000 1.065 18 L HN 0.328 nan 8.230 nan 0.000 0.457 19 N N -0.730 117.946 118.700 -0.040 0.000 2.399 19 N HA 0.254 4.995 4.740 0.001 0.000 0.295 19 N C 1.062 176.562 175.510 -0.016 0.000 1.048 19 N CA 0.390 53.424 53.050 -0.027 0.000 0.886 19 N CB 1.443 39.912 38.487 -0.029 0.000 1.185 19 N HN 0.027 nan 8.380 nan 0.000 0.487 20 E N 1.620 121.815 120.200 -0.008 0.000 2.013 20 E HA 0.043 4.393 4.350 0.001 0.000 0.202 20 E C 0.543 177.137 176.600 -0.011 0.000 1.018 20 E CA 1.794 58.191 56.400 -0.004 0.000 0.834 20 E CB -0.393 29.306 29.700 -0.001 0.000 0.770 20 E HN 0.726 nan 8.360 nan 0.000 0.459 27 V N 0.169 120.087 119.914 0.007 0.000 2.392 27 V HA -0.207 3.914 4.120 0.001 0.000 0.249 27 V C 2.062 178.184 176.094 0.046 0.000 1.059 27 V CA 2.293 64.606 62.300 0.022 0.000 1.051 27 V CB -0.607 31.225 31.823 0.014 0.000 0.658 27 V HN 0.545 nan 8.190 nan 0.000 0.455 28 E N 0.921 121.144 120.200 0.038 0.000 2.107 28 E HA 0.004 4.355 4.350 0.001 0.000 0.191 28 E C 2.504 179.139 176.600 0.059 0.000 0.982 28 E CA 1.523 57.950 56.400 0.045 0.000 0.809 28 E CB -0.600 29.119 29.700 0.030 0.000 0.756 28 E HN 0.814 nan 8.360 nan 0.000 0.459 29 E N 0.992 121.226 120.200 0.056 0.000 2.031 29 E HA -0.160 4.190 4.350 0.001 0.000 0.193 29 E C 2.010 178.688 176.600 0.130 0.000 0.994 29 E CA 1.528 57.971 56.400 0.071 0.000 0.800 29 E CB -1.037 28.694 29.700 0.051 0.000 0.752 29 E HN 0.239 nan 8.360 nan 0.000 0.447 30 L N 0.021 121.332 121.223 0.147 0.000 2.017 30 L HA -0.177 4.163 4.340 0.001 0.000 0.208 30 L C 2.891 179.971 176.870 0.351 0.000 1.073 30 L CA 2.005 57.023 54.840 0.297 0.000 0.745 30 L CB -0.379 41.753 42.059 0.122 0.000 0.894 30 L HN 0.394 nan 8.230 nan 0.000 0.432 31 E N -0.092 120.225 120.200 0.196 0.000 2.058 31 E HA -0.272 4.078 4.350 0.001 0.000 0.194 31 E C 2.577 179.232 176.600 0.093 0.000 0.997 31 E CA 1.589 58.074 56.400 0.142 0.000 0.801 31 E CB -0.170 29.585 29.700 0.092 0.000 0.746 31 E HN 0.477 nan 8.360 nan 0.000 0.450 32 R N 1.353 121.902 120.500 0.081 0.000 2.193 32 R HA -0.134 4.207 4.340 0.001 0.000 0.229 32 R C 1.170 177.485 176.300 0.026 0.000 1.110 32 R CA 1.900 58.029 56.100 0.047 0.000 0.988 32 R CB -0.812 29.515 30.300 0.045 0.000 0.871 32 R HN 0.137 nan 8.270 nan 0.000 0.458 33 D N -1.325 119.101 120.400 0.043 0.000 2.368 33 D HA 0.237 4.877 4.640 0.001 0.000 0.218 33 D C 0.655 176.819 176.300 -0.226 0.000 1.112 33 D CA 0.603 54.583 54.000 -0.034 0.000 0.834 33 D CB 0.360 41.197 40.800 0.063 0.000 0.953 33 D HN 0.585 nan 8.370 nan 0.000 0.505 34 G N 1.037 109.736 108.800 -0.167 0.000 2.452 34 G HA2 -0.232 3.728 3.960 0.001 0.000 0.275 34 G HA3 -0.232 3.728 3.960 0.001 0.000 0.275 34 G C -0.721 173.934 174.900 -0.408 0.000 1.131 34 G CA -0.692 44.261 45.100 -0.246 0.000 1.031 34 G HN 0.207 nan 8.290 nan 0.000 0.511 35 W N -0.288 121.032 121.300 0.032 0.000 2.538 35 W HA 0.642 5.302 4.660 0.001 0.000 0.322 35 W C 0.355 176.897 176.519 0.039 0.000 1.028 35 W CA -0.662 56.706 57.345 0.038 0.000 1.228 35 W CB 1.464 30.943 29.460 0.032 0.000 1.356 35 W HN 0.573 nan 8.180 nan 0.000 0.452 36 K N 2.773 123.348 120.400 0.292 0.000 2.315 36 K HA 0.511 4.832 4.320 0.001 0.000 0.291 36 K C -0.754 175.959 176.600 0.189 0.000 1.074 36 K CA -0.353 56.049 56.287 0.192 0.000 0.936 36 K CB 0.243 32.834 32.500 0.151 0.000 1.049 36 K HN 0.434 nan 8.250 nan 0.000 0.471 37 V N 2.287 122.287 119.914 0.144 0.000 2.384 37 V HA 0.452 4.573 4.120 0.001 0.000 0.287 37 V C 0.176 176.315 176.094 0.076 0.000 1.020 37 V CA -1.272 61.090 62.300 0.103 0.000 0.850 37 V CB 0.766 32.638 31.823 0.081 0.000 0.987 37 V HN 0.993 nan 8.190 nan 0.000 0.436 38 C N 6.814 126.160 119.300 0.077 0.000 2.529 38 C HA 0.951 5.412 4.460 0.001 0.000 0.329 38 C C -0.760 174.239 174.990 0.015 0.000 1.194 38 C CA -0.529 58.532 59.018 0.072 0.000 1.779 38 C CB 0.889 28.710 27.740 0.135 0.000 2.322 38 C HN 1.031 nan 8.230 nan 0.000 0.500 39 L N 4.551 125.725 121.223 -0.082 0.000 2.505 39 L HA 0.860 5.201 4.340 0.001 0.000 0.259 39 L C -0.240 176.329 176.870 -0.502 0.000 0.952 39 L CA 0.534 55.201 54.840 -0.289 0.000 0.840 39 L CB 2.001 43.955 42.059 -0.176 0.000 1.358 39 L HN 1.092 nan 8.230 nan 0.000 0.409 40 G N 1.419 109.591 108.800 -1.046 0.000 2.554 40 G HA2 0.710 4.671 3.960 0.001 0.000 0.306 40 G HA3 0.710 4.671 3.960 0.001 0.000 0.306 40 G C -2.069 172.366 174.900 -0.773 0.000 1.320 40 G CA -0.010 44.556 45.100 -0.890 0.000 0.800 40 G HN 0.688 nan 8.290 nan 0.000 0.481 41 K N -1.463 118.799 120.400 -0.231 0.000 2.498 41 K HA 0.919 5.239 4.320 0.001 0.000 0.254 41 K C -1.487 175.209 176.600 0.159 0.000 0.933 41 K CA -0.379 55.904 56.287 -0.008 0.000 0.806 41 K CB 2.028 34.499 32.500 -0.048 0.000 1.301 41 K HN 2.001 nan 8.250 nan 0.000 0.432 42 V N 1.070 121.082 119.914 0.162 0.000 2.655 42 V HA 0.853 4.973 4.120 0.001 0.000 0.301 42 V C -0.284 175.818 176.094 0.013 0.000 1.082 42 V CA 0.023 62.379 62.300 0.093 0.000 0.899 42 V CB 1.639 33.516 31.823 0.091 0.000 1.014 42 V HN 1.402 nan 8.190 nan 0.000 0.429 43 G N 3.696 112.487 108.800 -0.016 0.000 2.502 43 G HA2 0.665 4.626 3.960 0.001 0.000 0.311 43 G HA3 0.665 4.626 3.960 0.001 0.000 0.311 43 G C -0.737 174.130 174.900 -0.055 0.000 1.270 43 G CA 0.005 45.079 45.100 -0.043 0.000 0.948 43 G HN 1.094 nan 8.290 nan 0.000 0.487 44 S N 1.442 117.098 115.700 -0.072 0.000 2.615 44 S HA 0.513 4.984 4.470 0.001 0.000 0.269 44 S C 0.577 175.124 174.600 -0.088 0.000 1.161 44 S CA -0.509 57.639 58.200 -0.087 0.000 0.817 44 S CB 1.344 64.472 63.200 -0.120 0.000 1.131 44 S HN 0.811 nan 8.310 nan 0.000 0.467 45 M N 0.351 119.899 119.600 -0.086 0.000 2.313 45 M HA 0.545 5.025 4.480 0.001 0.000 0.273 45 M C -0.926 175.325 176.300 -0.082 0.000 1.049 45 M CA -0.205 55.051 55.300 -0.073 0.000 1.004 45 M CB 0.133 32.702 32.600 -0.051 0.000 1.461 45 M HN 0.193 nan 8.290 nan 0.000 0.514 46 D N 2.149 122.466 120.400 -0.139 0.000 2.280 46 D HA 0.426 5.066 4.640 0.001 0.000 0.236 46 D C 0.756 176.915 176.300 -0.234 0.000 1.082 46 D CA -0.032 53.844 54.000 -0.206 0.000 0.834 46 D CB 2.144 42.669 40.800 -0.458 0.000 1.100 46 D HN 0.255 nan 8.370 nan 0.000 0.486 47 A N 2.718 125.466 122.820 -0.121 0.000 1.969 47 A HA -0.226 4.094 4.320 0.001 0.000 0.218 47 A C 1.637 179.163 177.584 -0.097 0.000 1.169 47 A CA 1.512 53.489 52.037 -0.099 0.000 0.635 47 A CB -0.845 18.123 19.000 -0.054 0.000 0.810 47 A HN 0.784 nan 8.150 nan 0.000 0.445 48 H N -1.221 117.821 119.070 -0.046 0.000 2.457 48 H HA 0.116 4.672 4.556 0.001 0.000 0.294 48 H C 1.614 176.920 175.328 -0.038 0.000 1.064 48 H CA 1.532 57.562 56.048 -0.031 0.000 1.330 48 H CB -0.124 29.632 29.762 -0.010 0.000 1.395 48 H HN 0.384 nan 8.280 nan 0.000 0.541 49 K N 0.554 120.655 120.400 -0.499 0.000 2.296 49 K HA 0.022 4.342 4.320 0.001 0.000 0.200 49 K C 1.847 178.342 176.600 -0.175 0.000 1.048 49 K CA 0.852 56.963 56.287 -0.293 0.000 0.966 49 K CB 0.361 32.658 32.500 -0.338 0.000 0.754 49 K HN 0.223 nan 8.250 nan 0.000 0.466 50 V N 1.534 121.337 119.914 -0.184 0.000 2.379 50 V HA -0.190 3.931 4.120 0.001 0.000 0.245 50 V C 2.106 178.066 176.094 -0.223 0.000 1.044 50 V CA 1.412 63.600 62.300 -0.186 0.000 1.036 50 V CB -0.351 31.372 31.823 -0.167 0.000 0.664 50 V HN 0.202 nan 8.190 nan 0.000 0.453 51 I N 0.941 121.412 120.570 -0.165 0.000 2.315 51 I HA -0.176 3.994 4.170 0.001 0.000 0.248 51 I C 2.642 178.700 176.117 -0.098 0.000 1.117 51 I CA 1.495 62.706 61.300 -0.148 0.000 1.404 51 I CB -0.617 37.329 38.000 -0.090 0.000 1.071 51 I HN 0.246 nan 8.210 nan 0.000 0.419 52 A N 0.737 123.527 122.820 -0.050 0.000 1.930 52 A HA -0.047 4.274 4.320 0.001 0.000 0.217 52 A C 2.534 180.092 177.584 -0.045 0.000 1.175 52 A CA 1.616 53.646 52.037 -0.012 0.000 0.627 52 A CB -0.732 18.289 19.000 0.036 0.000 0.815 52 A HN 0.408 nan 8.150 nan 0.000 0.443 53 A N -0.135 122.627 122.820 -0.096 0.000 1.930 53 A HA -0.002 4.319 4.320 0.001 0.000 0.217 53 A C 2.066 179.553 177.584 -0.162 0.000 1.175 53 A CA 1.404 53.392 52.037 -0.080 0.000 0.627 53 A CB -0.510 18.453 19.000 -0.060 0.000 0.815 53 A HN 0.482 nan 8.150 nan 0.000 0.443 54 I N -0.839 119.487 120.570 -0.407 0.000 2.353 54 I HA -0.187 3.984 4.170 0.001 0.000 0.248 54 I C 2.490 178.524 176.117 -0.139 0.000 1.119 54 I CA 1.467 62.459 61.300 -0.513 0.000 1.417 54 I CB -0.224 37.383 38.000 -0.654 0.000 1.078 54 I HN 0.490 nan 8.210 nan 0.000 0.421 55 E N 0.648 120.797 120.200 -0.084 0.000 2.072 55 E HA -0.195 4.155 4.350 0.001 0.000 0.191 55 E C 2.017 178.635 176.600 0.029 0.000 0.985 55 E CA 1.779 58.177 56.400 -0.003 0.000 0.801 55 E CB 0.130 29.843 29.700 0.022 0.000 0.750 55 E HN 0.393 nan 8.360 nan 0.000 0.452 56 T N 0.406 114.978 114.554 0.031 0.000 2.770 56 T HA -0.054 4.296 4.350 0.001 0.000 0.263 56 T C 1.881 176.629 174.700 0.079 0.000 1.039 56 T CA 1.152 63.284 62.100 0.053 0.000 1.142 56 T CB -0.248 68.650 68.868 0.050 0.000 0.868 56 T HN 0.298 nan 8.240 nan 0.000 0.435 57 A N 1.371 124.264 122.820 0.121 0.000 1.972 57 A HA -0.062 4.259 4.320 0.001 0.000 0.219 57 A C 2.546 180.218 177.584 0.148 0.000 1.169 57 A CA 1.752 53.893 52.037 0.174 0.000 0.635 57 A CB -0.677 18.537 19.000 0.356 0.000 0.810 57 A HN 0.437 nan 8.150 nan 0.000 0.446 58 S N -0.588 115.190 115.700 0.131 0.000 2.414 58 S HA -0.043 4.428 4.470 0.001 0.000 0.227 58 S C 1.861 176.510 174.600 0.081 0.000 1.022 58 S CA 1.252 59.517 58.200 0.108 0.000 0.958 58 S CB -0.069 63.186 63.200 0.091 0.000 0.797 58 S HN 0.621 nan 8.310 nan 0.000 0.493 59 K N 1.412 121.855 120.400 0.070 0.000 2.137 59 K HA 0.027 4.348 4.320 0.001 0.000 0.202 59 K C 2.655 179.288 176.600 0.056 0.000 1.052 59 K CA 1.137 57.459 56.287 0.059 0.000 0.961 59 K CB -0.183 32.349 32.500 0.053 0.000 0.741 59 K HN 0.319 nan 8.250 nan 0.000 0.452 60 K N 1.355 121.790 120.400 0.059 0.000 1.967 60 K HA -0.047 4.273 4.320 0.001 0.000 0.212 60 K C 1.331 177.962 176.600 0.051 0.000 1.044 60 K CA 1.632 57.950 56.287 0.052 0.000 0.942 60 K CB -1.250 31.282 32.500 0.053 0.000 0.726 60 K HN 0.333 nan 8.250 nan 0.000 0.440 61 S N 1.059 116.793 115.700 0.058 0.000 2.686 61 S HA 0.395 4.866 4.470 0.001 0.000 0.324 61 S C 0.896 175.533 174.600 0.063 0.000 1.172 61 S CA -0.245 57.989 58.200 0.056 0.000 1.127 61 S CB -0.259 62.975 63.200 0.057 0.000 1.338 61 S HN 0.795 nan 8.310 nan 0.000 0.547 62 G N 2.978 111.811 108.800 0.055 0.000 2.707 62 G HA2 0.139 4.100 3.960 0.001 0.000 0.271 62 G HA3 0.139 4.100 3.960 0.001 0.000 0.271 62 G C 0.704 175.643 174.900 0.064 0.000 0.681 62 G CA -0.347 44.787 45.100 0.055 0.000 2.072 62 G HN 0.692 nan 8.290 nan 0.000 0.569 63 V N 1.627 121.586 119.914 0.075 0.000 2.488 63 V HA 0.054 4.175 4.120 0.001 0.000 0.246 63 V C 1.396 177.537 176.094 0.078 0.000 1.046 63 V CA 1.414 63.767 62.300 0.088 0.000 1.053 63 V CB -0.435 31.450 31.823 0.104 0.000 0.679 63 V HN 0.724 nan 8.190 nan 0.000 0.458 64 I N -1.975 118.635 120.570 0.068 0.000 2.530 64 I HA 0.605 4.776 4.170 0.001 0.000 0.297 64 I C -0.417 175.730 176.117 0.049 0.000 1.011 64 I CA -1.074 60.259 61.300 0.056 0.000 1.107 64 I CB 1.420 39.451 38.000 0.051 0.000 1.285 64 I HN -0.144 nan 8.210 nan 0.000 0.436 65 Q N 3.527 123.352 119.800 0.042 0.000 2.257 65 Q HA 0.075 4.416 4.340 0.001 0.000 0.273 65 Q C 1.065 177.091 176.000 0.043 0.000 1.153 65 Q CA 0.389 56.215 55.803 0.039 0.000 0.922 65 Q CB 0.751 29.509 28.738 0.033 0.000 1.242 65 Q HN 0.773 nan 8.270 nan 0.000 0.409 66 S N 2.259 117.985 115.700 0.044 0.000 2.595 66 S HA -0.020 4.451 4.470 0.001 0.000 0.235 66 S C 0.416 175.044 174.600 0.046 0.000 0.974 66 S CA 0.809 59.036 58.200 0.046 0.000 0.942 66 S CB -0.067 63.159 63.200 0.043 0.000 0.766 66 S HN 0.666 nan 8.310 nan 0.000 0.536 67 E N -0.387 119.840 120.200 0.044 0.000 2.227 67 E HA 0.610 4.960 4.350 0.001 0.000 0.268 67 E C 0.273 176.906 176.600 0.056 0.000 0.907 67 E CA -0.493 55.934 56.400 0.046 0.000 0.786 67 E CB 0.830 30.551 29.700 0.035 0.000 1.191 67 E HN 0.886 nan 8.360 nan 0.000 0.411 68 G N -0.555 108.286 108.800 0.069 0.000 2.710 68 G HA2 -0.114 3.846 3.960 0.001 0.000 0.668 68 G HA3 -0.114 3.846 3.960 0.001 0.000 0.668 68 G C 0.163 175.160 174.900 0.162 0.000 1.320 68 G CA 0.340 45.496 45.100 0.094 0.000 0.860 68 G HN 1.610 nan 8.290 nan 0.000 0.538 69 Y N 0.563 120.868 120.300 0.010 0.000 2.559 69 Y HA 0.234 4.785 4.550 0.001 0.000 0.279 69 Y C 2.871 178.798 175.900 0.045 0.000 1.117 69 Y CA 1.645 59.757 58.100 0.020 0.000 1.263 69 Y CB -0.323 38.134 38.460 -0.006 0.000 1.230 69 Y HN 0.761 nan 8.280 nan 0.000 0.528 70 R N 0.872 121.339 120.500 -0.056 0.000 2.159 70 R HA -0.255 4.086 4.340 0.001 0.000 0.249 70 R C 1.718 177.949 176.300 -0.116 0.000 1.136 70 R CA 2.748 58.769 56.100 -0.131 0.000 0.951 70 R CB -0.312 29.960 30.300 -0.046 0.000 0.876 70 R HN 0.475 nan 8.270 nan 0.000 0.440 71 E N -0.533 119.635 120.200 -0.053 0.000 2.170 71 E HA -0.030 4.321 4.350 0.001 0.000 0.191 71 E C 1.999 178.587 176.600 -0.020 0.000 0.981 71 E CA 0.974 57.358 56.400 -0.028 0.000 0.830 71 E CB 0.173 29.876 29.700 0.004 0.000 0.775 71 E HN 0.346 nan 8.360 nan 0.000 0.470 72 S N 0.224 115.915 115.700 -0.014 0.000 2.474 72 S HA -0.138 4.333 4.470 0.001 0.000 0.235 72 S C 1.655 176.242 174.600 -0.022 0.000 0.997 72 S CA 0.624 58.835 58.200 0.018 0.000 0.949 72 S CB -0.226 63.030 63.200 0.092 0.000 0.766 72 S HN 0.364 nan 8.310 nan 0.000 0.517 73 H N 1.013 119.912 119.070 -0.286 0.000 2.384 73 H HA 0.169 4.726 4.556 0.001 0.000 0.300 73 H C 2.254 177.565 175.328 -0.029 0.000 1.057 73 H CA 1.184 57.058 56.048 -0.290 0.000 1.370 73 H CB -0.112 29.267 29.762 -0.639 0.000 1.417 73 H HN 0.410 nan 8.280 nan 0.000 0.527 74 A N 0.990 123.784 122.820 -0.044 0.000 1.969 74 A HA -0.106 4.214 4.320 0.001 0.000 0.218 74 A C 2.410 179.968 177.584 -0.044 0.000 1.169 74 A CA 1.098 53.078 52.037 -0.096 0.000 0.635 74 A CB -0.576 18.338 19.000 -0.142 0.000 0.810 74 A HN 0.401 nan 8.150 nan 0.000 0.445 75 L N -2.092 119.122 121.223 -0.016 0.000 2.095 75 L HA -0.013 4.327 4.340 0.001 0.000 0.204 75 L C 2.276 179.136 176.870 -0.016 0.000 1.080 75 L CA 1.903 56.742 54.840 -0.001 0.000 0.759 75 L CB -0.680 41.389 42.059 0.017 0.000 0.914 75 L HN 0.499 nan 8.230 nan 0.000 0.439 76 Y N -0.588 119.630 120.300 -0.136 0.000 2.145 76 Y HA -0.304 4.246 4.550 0.001 0.000 0.286 76 Y C 2.683 178.439 175.900 -0.240 0.000 1.145 76 Y CA 2.181 60.161 58.100 -0.199 0.000 1.148 76 Y CB -0.261 38.043 38.460 -0.259 0.000 0.981 76 Y HN 0.324 nan 8.280 nan 0.000 0.507 77 H N -0.790 118.234 119.070 -0.078 0.000 2.423 77 H HA -0.056 4.501 4.556 0.001 0.000 0.297 77 H C 2.250 177.512 175.328 -0.111 0.000 1.075 77 H CA 1.086 57.062 56.048 -0.119 0.000 1.342 77 H CB -0.303 29.365 29.762 -0.156 0.000 1.395 77 H HN 0.533 nan 8.280 nan 0.000 0.530 78 A N 0.517 123.338 122.820 0.002 0.000 1.897 78 A HA -0.113 4.208 4.320 0.001 0.000 0.215 78 A C 2.587 180.145 177.584 -0.044 0.000 1.181 78 A CA 1.733 53.774 52.037 0.006 0.000 0.620 78 A CB -0.732 18.283 19.000 0.025 0.000 0.821 78 A HN 0.327 nan 8.150 nan 0.000 0.443 79 T N -0.286 114.194 114.554 -0.124 0.000 2.746 79 T HA -0.182 4.168 4.350 0.001 0.000 0.267 79 T C 1.928 176.491 174.700 -0.229 0.000 1.039 79 T CA 1.909 63.901 62.100 -0.179 0.000 1.142 79 T CB -0.277 68.442 68.868 -0.248 0.000 0.866 79 T HN 0.390 nan 8.240 nan 0.000 0.444 80 M N 0.966 120.359 119.600 -0.345 0.000 2.117 80 M HA -0.062 4.419 4.480 0.001 0.000 0.262 80 M C 2.110 178.335 176.300 -0.125 0.000 1.065 80 M CA 1.505 56.604 55.300 -0.335 0.000 1.114 80 M CB -0.150 32.182 32.600 -0.446 0.000 1.361 80 M HN 0.046 nan 8.290 nan 0.000 0.408 81 E N -0.464 119.733 120.200 -0.004 0.000 2.110 81 E HA -0.108 4.243 4.350 0.001 0.000 0.193 81 E C 1.811 178.489 176.600 0.130 0.000 0.988 81 E CA 1.628 58.113 56.400 0.141 0.000 0.804 81 E CB -0.189 29.578 29.700 0.111 0.000 0.745 81 E HN 0.571 nan 8.360 nan 0.000 0.458 82 A N 0.004 122.852 122.820 0.048 0.000 1.929 82 A HA -0.057 4.263 4.320 0.001 0.000 0.216 82 A C 2.101 179.711 177.584 0.043 0.000 1.176 82 A CA 0.737 52.809 52.037 0.057 0.000 0.628 82 A CB -0.497 18.525 19.000 0.037 0.000 0.816 82 A HN 0.280 nan 8.150 nan 0.000 0.444 83 L N -1.269 119.932 121.223 -0.037 0.000 2.353 83 L HA -0.197 4.143 4.340 0.001 0.000 0.220 83 L C 2.324 179.162 176.870 -0.053 0.000 1.133 83 L CA 1.104 55.898 54.840 -0.077 0.000 0.798 83 L CB -0.564 41.397 42.059 -0.164 0.000 0.922 83 L HN 0.529 nan 8.230 nan 0.000 0.445 84 H N -0.862 118.207 119.070 -0.002 0.000 2.353 84 H HA -0.139 4.418 4.556 0.001 0.000 0.300 84 H C 2.249 177.598 175.328 0.035 0.000 1.090 84 H CA 1.366 57.423 56.048 0.015 0.000 1.327 84 H CB -0.079 29.694 29.762 0.019 0.000 1.383 84 H HN 0.349 nan 8.280 nan 0.000 0.508 85 G N -0.385 108.524 108.800 0.181 0.000 2.408 85 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 85 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 85 G C 1.729 176.712 174.900 0.138 0.000 1.150 85 G CA 1.036 46.227 45.100 0.152 0.000 0.776 85 G HN 0.254 nan 8.290 nan 0.000 0.542 86 V N 1.504 121.478 119.914 0.099 0.000 2.379 86 V HA -0.135 3.986 4.120 0.001 0.000 0.245 86 V C 3.212 179.335 176.094 0.048 0.000 1.044 86 V CA 2.415 64.752 62.300 0.061 0.000 1.036 86 V CB -0.645 31.183 31.823 0.010 0.000 0.664 86 V HN 0.637 nan 8.190 nan 0.000 0.453 87 T N -2.847 111.730 114.554 0.038 0.000 3.010 87 T HA 0.039 4.390 4.350 0.001 0.000 0.252 87 T C 0.981 175.717 174.700 0.061 0.000 1.047 87 T CA 0.114 62.230 62.100 0.027 0.000 1.140 87 T CB -0.129 68.730 68.868 -0.014 0.000 0.885 87 T HN 0.361 nan 8.240 nan 0.000 0.464 88 R N 1.358 121.914 120.500 0.094 0.000 3.152 88 R HA -0.086 4.255 4.340 0.001 0.000 0.252 88 R C 0.946 177.299 176.300 0.089 0.000 0.930 88 R CA 0.213 56.374 56.100 0.102 0.000 0.642 88 R CB -1.831 28.523 30.300 0.091 0.000 1.205 88 R HN 0.881 nan 8.270 nan 0.000 0.452 89 G N -0.786 108.080 108.800 0.111 0.000 3.426 89 G HA2 -0.177 3.784 3.960 0.001 0.000 0.196 89 G HA3 -0.177 3.784 3.960 0.001 0.000 0.196 89 G C -0.810 174.136 174.900 0.077 0.000 1.763 89 G CA -0.236 44.917 45.100 0.088 0.000 1.210 89 G HN 0.208 nan 8.290 nan 0.000 0.472 90 E N 1.138 121.366 120.200 0.047 0.000 2.185 90 E HA 0.487 4.837 4.350 0.001 0.000 0.261 90 E C -0.032 176.565 176.600 -0.006 0.000 0.879 90 E CA -0.657 55.756 56.400 0.023 0.000 0.756 90 E CB 1.391 31.103 29.700 0.020 0.000 1.152 90 E HN 0.419 nan 8.360 nan 0.000 0.416 91 M N 4.185 123.762 119.600 -0.038 0.000 3.705 91 M HA 0.146 4.627 4.480 0.001 0.000 0.191 91 M C -0.532 175.740 176.300 -0.046 0.000 1.570 91 M CA 0.595 55.850 55.300 -0.076 0.000 1.714 91 M CB -0.637 31.881 32.600 -0.136 0.000 1.148 91 M HN 0.211 nan 8.290 nan 0.000 0.547 92 L N -0.019 121.186 121.223 -0.029 0.000 2.409 92 L HA 0.487 4.828 4.340 0.001 0.000 0.262 92 L C 0.115 176.971 176.870 -0.024 0.000 0.992 92 L CA -0.564 54.264 54.840 -0.019 0.000 0.817 92 L CB 2.323 44.378 42.059 -0.007 0.000 1.350 92 L HN 0.391 nan 8.230 nan 0.000 0.411 93 L N 0.626 121.833 121.223 -0.026 0.000 2.862 93 L HA 0.353 4.693 4.340 0.001 0.000 0.169 93 L C 2.069 178.922 176.870 -0.028 0.000 1.164 93 L CA 0.788 55.606 54.840 -0.035 0.000 0.858 93 L CB -0.529 41.499 42.059 -0.052 0.000 1.329 93 L HN 0.790 nan 8.230 nan 0.000 0.514 94 G N 0.305 109.090 108.800 -0.024 0.000 2.394 94 G HA2 -0.209 3.752 3.960 0.001 0.000 0.215 94 G HA3 -0.209 3.752 3.960 0.001 0.000 0.215 94 G C 1.677 176.572 174.900 -0.008 0.000 1.165 94 G CA 1.006 46.096 45.100 -0.017 0.000 0.784 94 G HN 0.419 nan 8.290 nan 0.000 0.535 95 S N -0.084 115.615 115.700 -0.002 0.000 2.507 95 S HA 0.178 4.648 4.470 0.001 0.000 0.235 95 S C 1.641 176.240 174.600 -0.001 0.000 0.988 95 S CA 0.410 58.611 58.200 0.001 0.000 0.944 95 S CB -0.085 63.119 63.200 0.006 0.000 0.762 95 S HN 0.233 nan 8.310 nan 0.000 0.526 96 L N 0.604 121.824 121.223 -0.005 0.000 3.014 96 L HA 0.453 4.794 4.340 0.001 0.000 0.263 96 L C 0.122 176.986 176.870 -0.010 0.000 1.207 96 L CA -0.347 54.490 54.840 -0.005 0.000 1.017 96 L CB 0.251 42.308 42.059 -0.003 0.000 1.360 96 L HN 0.231 nan 8.230 nan 0.000 0.560 97 L N 1.647 122.862 121.223 -0.013 0.000 3.634 97 L HA -0.245 4.096 4.340 0.001 0.000 0.423 97 L C 0.312 177.166 176.870 -0.027 0.000 1.253 97 L CA 1.018 55.848 54.840 -0.017 0.000 0.885 97 L CB -0.911 41.140 42.059 -0.012 0.000 1.789 97 L HN 0.593 nan 8.230 nan 0.000 0.904 98 R N -1.881 118.598 120.500 -0.034 0.000 2.808 98 R HA 0.908 5.249 4.340 0.001 0.000 0.272 98 R C -0.611 175.655 176.300 -0.057 0.000 0.995 98 R CA -0.344 55.726 56.100 -0.050 0.000 0.917 98 R CB 2.118 32.385 30.300 -0.055 0.000 1.217 98 R HN 0.072 nan 8.270 nan 0.000 0.471 99 T N 0.383 114.894 114.554 -0.073 0.000 2.896 99 T HA 0.564 4.914 4.350 0.001 0.000 0.297 99 T C -1.126 173.518 174.700 -0.094 0.000 1.108 99 T CA -0.561 61.494 62.100 -0.076 0.000 1.004 99 T CB 1.758 70.587 68.868 -0.066 0.000 1.159 99 T HN 0.634 nan 8.240 nan 0.000 0.499 100 V N 0.461 120.319 119.914 -0.093 0.000 2.864 100 V HA 1.025 5.146 4.120 0.001 0.000 0.314 100 V C 0.157 176.190 176.094 -0.102 0.000 1.073 100 V CA -0.748 61.488 62.300 -0.106 0.000 0.956 100 V CB 1.748 33.509 31.823 -0.102 0.000 1.023 100 V HN 1.152 nan 8.190 nan 0.000 0.435 101 G N 3.253 111.980 108.800 -0.123 0.000 3.164 101 G HA2 0.629 4.590 3.960 0.001 0.000 0.312 101 G HA3 0.629 4.590 3.960 0.001 0.000 0.312 101 G C -1.081 173.736 174.900 -0.139 0.000 1.530 101 G CA -0.463 44.569 45.100 -0.113 0.000 1.079 101 G HN 0.722 nan 8.290 nan 0.000 0.527 102 L N 1.789 122.960 121.223 -0.086 0.000 2.329 102 L HA 0.587 4.927 4.340 0.001 0.000 0.279 102 L C 0.619 177.496 176.870 0.011 0.000 1.014 102 L CA -0.948 53.851 54.840 -0.068 0.000 0.814 102 L CB 2.259 44.307 42.059 -0.018 0.000 1.257 102 L HN 0.293 nan 8.230 nan 0.000 0.424 103 R N 2.216 122.708 120.500 -0.014 0.000 2.500 103 R HA 0.635 4.975 4.340 0.001 0.000 0.275 103 R C -1.099 175.275 176.300 0.123 0.000 1.051 103 R CA -0.387 55.718 56.100 0.008 0.000 1.088 103 R CB 1.361 31.664 30.300 0.006 0.000 1.063 103 R HN 0.505 nan 8.270 nan 0.000 0.511 104 F N -1.046 118.905 119.950 0.002 0.000 2.613 104 F HA 0.798 5.326 4.527 0.001 0.000 0.310 104 F C -1.477 174.332 175.800 0.015 0.000 1.085 104 F CA -1.200 56.806 58.000 0.010 0.000 0.945 104 F CB 1.705 40.703 39.000 -0.003 0.000 1.298 104 F HN 0.488 nan 8.300 nan 0.000 0.455 105 A N 2.042 124.991 122.820 0.216 0.000 2.374 105 A HA 0.779 5.100 4.320 0.001 0.000 0.305 105 A C -1.887 175.808 177.584 0.186 0.000 1.053 105 A CA -0.856 51.250 52.037 0.116 0.000 0.726 105 A CB 1.667 20.685 19.000 0.031 0.000 1.229 105 A HN 0.862 nan 8.150 nan 0.000 0.431 106 V N 2.842 122.859 119.914 0.172 0.000 2.378 106 V HA 0.525 4.645 4.120 0.001 0.000 0.288 106 V C -0.842 175.314 176.094 0.104 0.000 1.016 106 V CA -0.356 62.032 62.300 0.147 0.000 0.840 106 V CB 1.158 33.086 31.823 0.174 0.000 0.994 106 V HN 0.767 nan 8.190 nan 0.000 0.431 107 L N 5.795 127.069 121.223 0.085 0.000 2.343 107 L HA 0.637 4.977 4.340 0.001 0.000 0.278 107 L C -0.259 176.729 176.870 0.197 0.000 0.996 107 L CA -0.121 54.766 54.840 0.080 0.000 0.831 107 L CB 1.347 43.344 42.059 -0.104 0.000 1.232 107 L HN 0.661 nan 8.230 nan 0.000 0.413 108 R N 3.547 124.229 120.500 0.304 0.000 2.514 108 R HA 0.877 5.217 4.340 0.001 0.000 0.301 108 R C -0.551 176.045 176.300 0.494 0.000 0.962 108 R CA -0.029 56.279 56.100 0.346 0.000 0.882 108 R CB 1.680 32.110 30.300 0.217 0.000 1.143 108 R HN 0.845 nan 8.270 nan 0.000 0.452 109 G N 1.837 110.904 108.800 0.446 0.000 2.333 109 G HA2 -0.037 3.924 3.960 0.001 0.000 0.288 109 G HA3 -0.037 3.924 3.960 0.001 0.000 0.288 109 G C -1.917 173.111 174.900 0.214 0.000 1.286 109 G CA -0.830 44.361 45.100 0.152 0.000 0.865 109 G HN 0.506 nan 8.290 nan 0.000 0.506 110 N N 1.249 119.921 118.700 -0.047 0.000 2.501 110 N HA 0.524 5.265 4.740 0.001 0.000 0.245 110 N C -1.398 174.161 175.510 0.081 0.000 0.974 110 N CA -2.200 50.926 53.050 0.126 0.000 0.941 110 N CB 2.172 40.711 38.487 0.086 0.000 1.122 110 N HN 0.170 nan 8.380 nan 0.000 0.507 111 P HA 0.070 nan 4.420 nan 0.000 0.245 111 P C -0.412 176.741 177.300 -0.245 0.000 1.203 111 P CA 0.453 63.534 63.100 -0.033 0.000 0.792 111 P CB 0.231 31.793 31.700 -0.230 0.000 0.997 112 Y N -0.161 120.111 120.300 -0.047 0.000 2.354 112 Y HA 0.409 4.960 4.550 0.001 0.000 0.322 112 Y C 2.456 178.345 175.900 -0.017 0.000 1.253 112 Y CA 0.134 58.198 58.100 -0.060 0.000 1.272 112 Y CB 0.260 38.670 38.460 -0.083 0.000 1.255 112 Y HN -0.200 nan 8.280 nan 0.000 0.500 113 E N 0.445 120.738 120.200 0.155 0.000 2.077 113 E HA -0.077 4.274 4.350 0.001 0.000 0.193 113 E C 0.709 177.355 176.600 0.076 0.000 0.989 113 E CA 1.409 57.859 56.400 0.083 0.000 0.800 113 E CB -0.419 29.319 29.700 0.062 0.000 0.746 113 E HN 0.488 nan 8.360 nan 0.000 0.452 114 S N 1.160 116.915 115.700 0.092 0.000 2.523 114 S HA 0.212 4.682 4.470 0.001 0.000 0.275 114 S C 0.560 175.207 174.600 0.078 0.000 1.281 114 S CA -0.438 57.800 58.200 0.064 0.000 1.050 114 S CB 1.278 64.504 63.200 0.044 0.000 0.937 114 S HN 0.430 nan 8.310 nan 0.000 0.492 115 E N 1.840 122.072 120.200 0.053 0.000 2.516 115 E HA -0.050 4.301 4.350 0.001 0.000 0.199 115 E C 1.465 178.098 176.600 0.055 0.000 1.069 115 E CA 0.122 56.552 56.400 0.051 0.000 0.876 115 E CB 0.010 29.726 29.700 0.026 0.000 0.843 115 E HN 0.706 nan 8.360 nan 0.000 0.530 116 A N 0.621 123.471 122.820 0.051 0.000 2.195 116 A HA -0.019 4.302 4.320 0.001 0.000 0.210 116 A C 1.764 179.381 177.584 0.055 0.000 1.165 116 A CA 0.160 52.220 52.037 0.039 0.000 0.806 116 A CB 0.192 19.204 19.000 0.020 0.000 0.847 116 A HN -0.010 nan 8.150 nan 0.000 0.482 117 E N -0.016 120.238 120.200 0.090 0.000 2.347 117 E HA 0.144 4.495 4.350 0.001 0.000 0.196 117 E C 1.368 178.134 176.600 0.277 0.000 1.008 117 E CA 0.690 57.179 56.400 0.148 0.000 0.852 117 E CB -0.396 29.360 29.700 0.093 0.000 0.783 117 E HN 0.666 nan 8.360 nan 0.000 0.505 118 G N 1.737 110.663 108.800 0.211 0.000 2.697 118 G HA2 -0.253 3.708 3.960 0.001 0.000 0.240 118 G HA3 -0.253 3.708 3.960 0.001 0.000 0.240 118 G C -0.612 174.470 174.900 0.303 0.000 1.346 118 G CA -0.119 45.089 45.100 0.180 0.000 0.887 118 G HN 0.175 nan 8.290 nan 0.000 0.569 119 D N -0.305 120.210 120.400 0.193 0.000 2.345 119 D HA 0.565 5.205 4.640 0.001 0.000 0.247 119 D C -0.061 176.394 176.300 0.259 0.000 1.108 119 D CA 0.512 54.656 54.000 0.240 0.000 0.894 119 D CB 0.512 41.390 40.800 0.129 0.000 1.203 119 D HN 0.446 nan 8.370 nan 0.000 0.430 120 W N 1.171 122.592 121.300 0.202 0.000 2.902 120 W HA 0.607 5.267 4.660 0.001 0.000 0.346 120 W C -0.483 176.148 176.519 0.187 0.000 1.139 120 W CA -0.781 56.693 57.345 0.216 0.000 1.139 120 W CB 1.108 30.734 29.460 0.277 0.000 1.439 120 W HN 0.104 nan 8.180 nan 0.000 0.558 121 I N 1.825 122.615 120.570 0.368 0.000 2.608 121 I HA 0.742 4.913 4.170 0.001 0.000 0.295 121 I C -0.968 175.279 176.117 0.216 0.000 1.049 121 I CA -0.871 60.573 61.300 0.240 0.000 1.063 121 I CB 1.462 39.542 38.000 0.134 0.000 1.248 121 I HN 0.476 nan 8.210 nan 0.000 0.424 122 A N 7.043 129.956 122.820 0.156 0.000 2.375 122 A HA 0.660 4.980 4.320 0.001 0.000 0.291 122 A C -1.395 176.241 177.584 0.086 0.000 1.160 122 A CA -0.440 51.662 52.037 0.107 0.000 0.747 122 A CB 1.156 20.190 19.000 0.057 0.000 1.170 122 A HN 0.391 nan 8.150 nan 0.000 0.458 123 V N 2.730 122.694 119.914 0.083 0.000 2.364 123 V HA 0.435 4.555 4.120 0.001 0.000 0.272 123 V C 0.322 176.472 176.094 0.094 0.000 1.036 123 V CA -0.087 62.262 62.300 0.082 0.000 0.880 123 V CB 1.146 32.991 31.823 0.037 0.000 0.991 123 V HN 0.860 nan 8.190 nan 0.000 0.460 124 S N 5.954 121.729 115.700 0.125 0.000 2.549 124 S HA 0.818 5.289 4.470 0.001 0.000 0.297 124 S C -0.580 174.131 174.600 0.185 0.000 1.115 124 S CA -0.553 57.736 58.200 0.149 0.000 1.059 124 S CB 1.464 64.743 63.200 0.132 0.000 1.046 124 S HN 0.513 nan 8.310 nan 0.000 0.506 125 L N 3.021 124.358 121.223 0.191 0.000 2.436 125 L HA 0.614 4.954 4.340 0.001 0.000 0.268 125 L C -1.473 175.459 176.870 0.103 0.000 0.974 125 L CA -0.739 54.192 54.840 0.151 0.000 0.826 125 L CB 1.749 43.861 42.059 0.088 0.000 1.291 125 L HN 0.734 nan 8.230 nan 0.000 0.406 126 Y N 2.129 122.336 120.300 -0.156 0.000 2.519 126 Y HA 0.808 5.359 4.550 0.001 0.000 0.336 126 Y C -0.233 175.507 175.900 -0.266 0.000 1.089 126 Y CA -0.068 57.776 58.100 -0.428 0.000 1.025 126 Y CB 2.209 40.305 38.460 -0.607 0.000 1.318 126 Y HN 0.643 nan 8.280 nan 0.000 0.452 127 G N 1.765 109.871 108.800 -1.156 0.000 2.566 127 G HA2 0.403 4.364 3.960 0.001 0.000 0.138 127 G HA3 0.403 4.364 3.960 0.001 0.000 0.138 127 G C -1.232 173.272 174.900 -0.660 0.000 1.133 127 G CA -0.177 44.378 45.100 -0.908 0.000 1.037 127 G HN 1.033 nan 8.290 nan 0.000 0.491 128 T N -1.311 113.022 114.554 -0.368 0.000 2.863 128 T HA 0.752 5.102 4.350 0.001 0.000 0.285 128 T C -0.773 173.805 174.700 -0.204 0.000 1.009 128 T CA -0.498 61.452 62.100 -0.251 0.000 0.989 128 T CB 2.191 70.944 68.868 -0.193 0.000 1.004 128 T HN 0.980 nan 8.240 nan 0.000 0.455 129 I N 1.597 122.037 120.570 -0.217 0.000 2.498 129 I HA 0.739 4.910 4.170 0.001 0.000 0.290 129 I C 0.014 175.950 176.117 -0.302 0.000 1.032 129 I CA -0.062 61.105 61.300 -0.222 0.000 1.073 129 I CB 1.212 39.106 38.000 -0.177 0.000 1.251 129 I HN 1.132 nan 8.210 nan 0.000 0.426 130 G N 4.425 113.102 108.800 -0.205 0.000 2.428 130 G HA2 0.575 4.536 3.960 0.001 0.000 0.304 130 G HA3 0.575 4.536 3.960 0.001 0.000 0.304 130 G C -1.511 173.324 174.900 -0.108 0.000 1.303 130 G CA -0.235 44.757 45.100 -0.180 0.000 0.825 130 G HN 0.844 nan 8.290 nan 0.000 0.484 131 A N 0.069 122.840 122.820 -0.081 0.000 2.466 131 A HA 0.603 4.924 4.320 0.001 0.000 0.238 131 A C -0.810 176.743 177.584 -0.051 0.000 1.074 131 A CA -0.188 51.817 52.037 -0.054 0.000 0.774 131 A CB 0.034 19.012 19.000 -0.038 0.000 1.015 131 A HN 0.354 nan 8.150 nan 0.000 0.498 132 P HA -0.114 nan 4.420 nan 0.000 0.217 132 P C 0.018 177.297 177.300 -0.035 0.000 1.148 132 P CA 0.859 63.937 63.100 -0.038 0.000 0.828 132 P CB -0.268 31.414 31.700 -0.029 0.000 0.783 133 I N -0.658 119.894 120.570 -0.031 0.000 2.710 133 I HA 0.008 4.178 4.170 0.001 0.000 0.286 133 I C 2.084 178.182 176.117 -0.032 0.000 1.181 133 I CA 0.544 61.828 61.300 -0.027 0.000 1.430 133 I CB -0.115 37.873 38.000 -0.021 0.000 1.367 133 I HN -0.142 nan 8.210 nan 0.000 0.577 134 K N 5.598 125.981 120.400 -0.029 0.000 2.034 134 K HA -0.149 4.172 4.320 0.001 0.000 0.214 134 K C 1.791 178.370 176.600 -0.035 0.000 1.051 134 K CA 1.934 58.202 56.287 -0.032 0.000 0.931 134 K CB -1.594 30.890 32.500 -0.026 0.000 0.715 134 K HN 0.975 nan 8.250 nan 0.000 0.446 135 G N -0.396 108.388 108.800 -0.027 0.000 3.189 135 G HA2 0.372 4.333 3.960 0.001 0.000 0.225 135 G HA3 0.372 4.333 3.960 0.001 0.000 0.225 135 G C 0.387 175.274 174.900 -0.022 0.000 1.159 135 G CA -0.252 44.835 45.100 -0.023 0.000 0.763 135 G HN 0.364 nan 8.290 nan 0.000 0.549 136 L N 2.358 123.563 121.223 -0.030 0.000 2.449 136 L HA 0.415 4.756 4.340 0.001 0.000 0.255 136 L C -0.032 176.804 176.870 -0.057 0.000 1.167 136 L CA -0.261 54.562 54.840 -0.029 0.000 1.090 136 L CB -0.134 41.910 42.059 -0.025 0.000 1.385 136 L HN 0.356 nan 8.230 nan 0.000 0.411 137 E N 1.032 121.197 120.200 -0.058 0.000 2.388 137 E HA 0.389 4.740 4.350 0.001 0.000 0.280 137 E C -1.607 174.955 176.600 -0.063 0.000 1.019 137 E CA -0.843 55.482 56.400 -0.125 0.000 0.806 137 E CB 1.799 31.421 29.700 -0.128 0.000 1.246 137 E HN 0.436 nan 8.360 nan 0.000 0.443 138 H N -0.543 118.515 119.070 -0.020 0.000 2.812 138 H HA 0.549 5.106 4.556 0.001 0.000 0.355 138 H C -0.539 174.773 175.328 -0.026 0.000 1.207 138 H CA -1.008 55.035 56.048 -0.009 0.000 1.217 138 H CB 0.666 30.435 29.762 0.012 0.000 1.874 138 H HN 0.483 nan 8.280 nan 0.000 0.581 139 E N -0.284 120.044 120.200 0.213 0.000 2.422 139 E HA 0.284 4.634 4.350 0.001 0.000 0.260 139 E C -0.468 176.234 176.600 0.170 0.000 1.108 139 E CA 0.222 56.686 56.400 0.108 0.000 0.943 139 E CB 0.690 30.514 29.700 0.207 0.000 0.961 139 E HN 0.571 nan 8.360 nan 0.000 0.443 140 T N 1.207 115.758 114.554 -0.005 0.000 2.923 140 T HA 0.586 4.937 4.350 0.001 0.000 0.311 140 T C -1.776 172.917 174.700 -0.012 0.000 1.183 140 T CA -0.543 61.591 62.100 0.056 0.000 1.020 140 T CB 0.481 69.344 68.868 -0.008 0.000 1.165 140 T HN 0.336 nan 8.240 nan 0.000 0.482 141 F N 0.646 120.681 119.950 0.141 0.000 2.613 141 F HA 0.764 5.292 4.527 0.001 0.000 0.314 141 F C 0.410 176.270 175.800 0.099 0.000 1.075 141 F CA -0.381 57.713 58.000 0.155 0.000 0.945 141 F CB 2.863 41.947 39.000 0.140 0.000 1.310 141 F HN 0.843 nan 8.300 nan 0.000 0.467 142 G N 1.365 110.393 108.800 0.380 0.000 2.596 142 G HA2 0.517 4.478 3.960 0.001 0.000 0.300 142 G HA3 0.517 4.478 3.960 0.001 0.000 0.300 142 G C -2.592 172.419 174.900 0.185 0.000 1.370 142 G CA -0.515 44.715 45.100 0.218 0.000 1.170 142 G HN 0.526 nan 8.290 nan 0.000 0.594 143 V N 1.149 121.146 119.914 0.138 0.000 2.531 143 V HA 0.893 5.014 4.120 0.001 0.000 0.301 143 V C 0.542 176.688 176.094 0.087 0.000 1.034 143 V CA -0.192 62.170 62.300 0.103 0.000 0.865 143 V CB 1.960 33.827 31.823 0.073 0.000 0.995 143 V HN 1.171 nan 8.190 nan 0.000 0.424 144 G N 4.674 113.523 108.800 0.082 0.000 2.626 144 G HA2 0.766 4.726 3.960 0.001 0.000 0.304 144 G HA3 0.766 4.726 3.960 0.001 0.000 0.304 144 G C -1.182 173.781 174.900 0.105 0.000 1.385 144 G CA -0.419 44.733 45.100 0.086 0.000 0.957 144 G HN 0.587 nan 8.290 nan 0.000 0.504 145 I N 2.373 123.027 120.570 0.140 0.000 2.406 145 I HA 0.414 4.584 4.170 0.001 0.000 0.290 145 I C -0.682 175.611 176.117 0.292 0.000 0.999 145 I CA -0.845 60.585 61.300 0.217 0.000 1.124 145 I CB 2.309 40.434 38.000 0.209 0.000 1.289 145 I HN 0.325 nan 8.210 nan 0.000 0.441 146 N N 4.029 122.911 118.700 0.303 0.000 2.331 146 N HA 0.279 5.020 4.740 0.001 0.000 0.280 146 N C -1.074 174.400 175.510 -0.061 0.000 1.155 146 N CA -0.681 52.440 53.050 0.119 0.000 0.822 146 N CB 1.645 40.102 38.487 -0.051 0.000 1.619 146 N HN 0.521 nan 8.380 nan 0.000 0.476 147 H N 1.716 120.430 119.070 -0.593 0.000 2.652 147 H HA 0.476 5.032 4.556 0.001 0.000 0.349 147 H C -0.290 174.771 175.328 -0.445 0.000 1.099 147 H CA -0.118 55.285 56.048 -1.075 0.000 1.417 147 H CB 1.400 30.279 29.762 -1.471 0.000 1.457 147 H HN 0.537 nan 8.280 nan 0.000 0.568 148 I N 0.000 120.403 120.570 -0.279 0.000 2.984 148 I HA 0.000 4.171 4.170 0.001 0.000 0.288 148 I CA 0.000 61.218 61.300 -0.136 0.000 1.566 148 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494