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 1o1j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLWGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 H N 2.373 121.424 119.070 -0.031 0.000 3.418 2 H HA -0.061 4.495 4.556 0.001 0.000 0.315 2 H C -2.159 173.148 175.328 -0.034 0.000 0.904 2 H CA 1.364 57.394 56.048 -0.030 0.000 0.965 2 H CB -0.911 28.837 29.762 -0.023 0.000 1.519 2 H HN 0.550 nan 8.280 nan 0.000 0.341 3 L N 4.064 125.028 121.223 -0.432 0.000 2.323 3 L HA 0.424 4.765 4.340 0.001 0.000 0.265 3 L C 1.131 177.722 176.870 -0.465 0.000 1.012 3 L CA -0.357 54.232 54.840 -0.418 0.000 0.820 3 L CB 2.040 43.964 42.059 -0.224 0.000 1.334 3 L HN 0.714 nan 8.230 nan 0.000 0.427 4 T N -2.407 111.947 114.554 -0.332 0.000 2.828 4 T HA 0.219 4.569 4.350 0.001 0.000 0.290 4 T C -1.980 172.633 174.700 -0.145 0.000 1.019 4 T CA -1.398 60.577 62.100 -0.209 0.000 1.031 4 T CB 0.943 69.740 68.868 -0.119 0.000 1.001 4 T HN 0.345 nan 8.240 nan 0.000 0.531 5 P HA -0.081 nan 4.420 nan 0.000 0.216 5 P C 1.220 178.477 177.300 -0.072 0.000 1.150 5 P CA 1.148 64.202 63.100 -0.078 0.000 0.837 5 P CB 0.012 31.680 31.700 -0.053 0.000 0.786 6 E N -0.047 120.114 120.200 -0.065 0.000 2.051 6 E HA -0.194 4.157 4.350 0.001 0.000 0.192 6 E C 2.004 178.565 176.600 -0.065 0.000 0.991 6 E CA 1.210 57.578 56.400 -0.054 0.000 0.799 6 E CB -0.666 29.007 29.700 -0.044 0.000 0.748 6 E HN 0.404 nan 8.360 nan 0.000 0.449 7 E N 0.661 120.810 120.200 -0.085 0.000 2.106 7 E HA -0.188 4.163 4.350 0.001 0.000 0.192 7 E C 1.994 178.520 176.600 -0.123 0.000 0.984 7 E CA 0.859 57.199 56.400 -0.101 0.000 0.806 7 E CB -0.014 29.616 29.700 -0.116 0.000 0.750 7 E HN 0.072 nan 8.360 nan 0.000 0.458 8 K N 0.479 120.804 120.400 -0.126 0.000 2.032 8 K HA -0.126 4.195 4.320 0.001 0.000 0.209 8 K C 2.302 178.841 176.600 -0.102 0.000 1.048 8 K CA 1.511 57.718 56.287 -0.132 0.000 0.927 8 K CB -0.013 32.416 32.500 -0.119 0.000 0.712 8 K HN -0.093 nan 8.250 nan 0.000 0.441 9 S N 0.008 115.665 115.700 -0.071 0.000 2.382 9 S HA -0.122 4.349 4.470 0.001 0.000 0.228 9 S C 1.878 176.463 174.600 -0.025 0.000 1.027 9 S CA 1.098 59.273 58.200 -0.042 0.000 0.991 9 S CB -0.218 62.962 63.200 -0.033 0.000 0.823 9 S HN 0.511 nan 8.310 nan 0.000 0.469 10 A N 0.669 123.468 122.820 -0.034 0.000 1.969 10 A HA -0.015 4.306 4.320 0.001 0.000 0.218 10 A C 2.276 179.882 177.584 0.037 0.000 1.169 10 A CA 1.244 53.279 52.037 -0.003 0.000 0.635 10 A CB -0.639 18.351 19.000 -0.018 0.000 0.810 10 A HN 0.358 nan 8.150 nan 0.000 0.445 11 V N -0.369 119.507 119.914 -0.063 0.000 2.323 11 V HA -0.177 3.943 4.120 0.001 0.000 0.244 11 V C 2.756 178.882 176.094 0.054 0.000 1.041 11 V CA 2.400 64.601 62.300 -0.164 0.000 1.025 11 V CB -1.027 30.514 31.823 -0.470 0.000 0.656 11 V HN 0.616 nan 8.190 nan 0.000 0.451 12 T N 0.494 115.052 114.554 0.006 0.000 2.746 12 T HA -0.140 4.211 4.350 0.001 0.000 0.267 12 T C 2.051 176.828 174.700 0.129 0.000 1.039 12 T CA 1.513 63.653 62.100 0.066 0.000 1.142 12 T CB -0.435 68.434 68.868 0.001 0.000 0.866 12 T HN 0.538 nan 8.240 nan 0.000 0.444 13 A N 1.402 124.273 122.820 0.085 0.000 1.858 13 A HA -0.012 4.308 4.320 0.001 0.000 0.216 13 A C 2.269 179.901 177.584 0.079 0.000 1.190 13 A CA 1.345 53.423 52.037 0.070 0.000 0.617 13 A CB -0.948 18.075 19.000 0.038 0.000 0.827 13 A HN 0.385 nan 8.150 nan 0.000 0.443 14 L N -1.223 120.054 121.223 0.091 0.000 2.046 14 L HA -0.139 4.201 4.340 0.001 0.000 0.208 14 L C 2.294 179.198 176.870 0.056 0.000 1.077 14 L CA 1.743 56.564 54.840 -0.032 0.000 0.747 14 L CB -0.514 41.518 42.059 -0.045 0.000 0.896 14 L HN 0.691 nan 8.230 nan 0.000 0.432 15 W N 0.133 121.482 121.300 0.082 0.000 2.392 15 W HA -0.132 4.528 4.660 0.001 0.000 0.279 15 W C 1.862 178.439 176.519 0.095 0.000 1.225 15 W CA 1.087 58.511 57.345 0.131 0.000 1.233 15 W CB -0.239 29.319 29.460 0.163 0.000 1.122 15 W HN 0.391 nan 8.180 nan 0.000 0.561 16 G N 0.523 109.423 108.800 0.167 0.000 2.509 16 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 16 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 16 G C 1.383 176.296 174.900 0.023 0.000 1.124 16 G CA 0.489 45.639 45.100 0.083 0.000 0.776 16 G HN 0.247 nan 8.290 nan 0.000 0.547 17 K N -0.271 120.144 120.400 0.025 0.000 2.374 17 K HA 0.261 4.581 4.320 0.001 0.000 0.196 17 K C -0.024 176.634 176.600 0.097 0.000 1.023 17 K CA -0.303 56.044 56.287 0.100 0.000 1.103 17 K CB 1.195 33.832 32.500 0.228 0.000 0.848 17 K HN 0.102 nan 8.250 nan 0.000 0.528 18 V N 2.552 122.396 119.914 -0.117 0.000 2.546 18 V HA 0.051 4.172 4.120 0.001 0.000 0.284 18 V C 0.048 175.985 176.094 -0.261 0.000 1.050 18 V CA -0.919 61.215 62.300 -0.277 0.000 0.981 18 V CB 1.174 32.482 31.823 -0.859 0.000 0.990 18 V HN 0.240 nan 8.190 nan 0.000 0.474 19 N N 4.373 122.957 118.700 -0.194 0.000 2.469 19 N HA 0.122 4.862 4.740 0.001 0.000 0.239 19 N C 0.781 176.204 175.510 -0.145 0.000 1.053 19 N CA -0.020 52.952 53.050 -0.130 0.000 0.937 19 N CB 1.556 39.999 38.487 -0.073 0.000 1.163 19 N HN 0.379 nan 8.380 nan 0.000 0.509 20 V N 2.676 122.526 119.914 -0.106 0.000 2.324 20 V HA -0.230 3.891 4.120 0.001 0.000 0.250 20 V C 2.137 178.237 176.094 0.009 0.000 1.060 20 V CA 2.071 64.356 62.300 -0.024 0.000 1.042 20 V CB -0.472 31.404 31.823 0.089 0.000 0.650 20 V HN 0.714 nan 8.190 nan 0.000 0.450 21 D N -0.071 120.330 120.400 0.003 0.000 2.097 21 D HA -0.234 4.407 4.640 0.001 0.000 0.197 21 D C 2.195 178.496 176.300 0.002 0.000 0.984 21 D CA 1.778 55.787 54.000 0.015 0.000 0.826 21 D CB 0.163 40.970 40.800 0.012 0.000 0.973 21 D HN 0.690 nan 8.370 nan 0.000 0.460 22 E N 0.229 120.416 120.200 -0.020 0.000 2.047 22 E HA -0.127 4.224 4.350 0.001 0.000 0.191 22 E C 2.317 178.891 176.600 -0.042 0.000 0.987 22 E CA 0.933 57.323 56.400 -0.016 0.000 0.799 22 E CB 0.016 29.715 29.700 -0.002 0.000 0.752 22 E HN 0.094 nan 8.360 nan 0.000 0.449 23 V N 1.133 120.970 119.914 -0.128 0.000 2.427 23 V HA -0.147 3.974 4.120 0.001 0.000 0.248 23 V C 2.435 178.489 176.094 -0.067 0.000 1.051 23 V CA 1.811 63.984 62.300 -0.210 0.000 1.048 23 V CB -0.803 30.800 31.823 -0.366 0.000 0.666 23 V HN 0.545 nan 8.190 nan 0.000 0.456 24 G N 0.225 109.033 108.800 0.014 0.000 2.433 24 G HA2 -0.161 3.800 3.960 0.001 0.000 0.216 24 G HA3 -0.161 3.800 3.960 0.001 0.000 0.216 24 G C 1.661 176.615 174.900 0.090 0.000 1.186 24 G CA 0.927 46.089 45.100 0.104 0.000 0.779 24 G HN 0.564 nan 8.290 nan 0.000 0.543 25 G N 0.608 109.439 108.800 0.051 0.000 2.440 25 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 25 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 25 G C 1.585 176.507 174.900 0.038 0.000 1.154 25 G CA 1.349 46.475 45.100 0.044 0.000 0.767 25 G HN 0.575 nan 8.290 nan 0.000 0.552 26 E N 0.488 120.701 120.200 0.020 0.000 2.106 26 E HA 0.066 4.416 4.350 0.001 0.000 0.192 26 E C 2.634 179.235 176.600 0.001 0.000 0.984 26 E CA 1.169 57.578 56.400 0.014 0.000 0.806 26 E CB -0.311 29.405 29.700 0.026 0.000 0.750 26 E HN 0.324 nan 8.360 nan 0.000 0.458 27 A N 0.652 123.468 122.820 -0.007 0.000 1.929 27 A HA -0.082 4.239 4.320 0.001 0.000 0.216 27 A C 2.113 179.740 177.584 0.071 0.000 1.176 27 A CA 1.082 53.094 52.037 -0.042 0.000 0.628 27 A CB -0.557 18.354 19.000 -0.148 0.000 0.816 27 A HN 0.386 nan 8.150 nan 0.000 0.444 28 L N 0.003 121.321 121.223 0.158 0.000 2.056 28 L HA 0.050 4.391 4.340 0.001 0.000 0.207 28 L C 2.434 179.352 176.870 0.080 0.000 1.078 28 L CA 2.048 56.996 54.840 0.181 0.000 0.749 28 L CB -0.965 41.182 42.059 0.147 0.000 0.901 28 L HN 0.311 nan 8.230 nan 0.000 0.433 29 G N -0.870 107.956 108.800 0.043 0.000 2.446 29 G HA2 -0.274 3.687 3.960 0.001 0.000 0.217 29 G HA3 -0.274 3.687 3.960 0.001 0.000 0.217 29 G C 1.786 176.686 174.900 -0.001 0.000 1.168 29 G CA 0.753 45.863 45.100 0.016 0.000 0.771 29 G HN 0.348 nan 8.290 nan 0.000 0.551 30 R N -0.609 119.884 120.500 -0.011 0.000 2.092 30 R HA 0.026 4.367 4.340 0.001 0.000 0.231 30 R C 2.500 178.772 176.300 -0.047 0.000 1.119 30 R CA 0.996 57.067 56.100 -0.049 0.000 0.970 30 R CB -0.438 29.822 30.300 -0.067 0.000 0.864 30 R HN 0.396 nan 8.270 nan 0.000 0.440 31 L N 1.090 122.330 121.223 0.029 0.000 2.012 31 L HA -0.162 4.178 4.340 0.001 0.000 0.210 31 L C 1.861 178.756 176.870 0.041 0.000 1.073 31 L CA 1.750 56.654 54.840 0.105 0.000 0.748 31 L CB -0.293 41.893 42.059 0.211 0.000 0.891 31 L HN 0.132 nan 8.230 nan 0.000 0.431 32 L N -1.695 119.547 121.223 0.032 0.000 2.291 32 L HA -0.117 4.224 4.340 0.001 0.000 0.214 32 L C 2.269 179.115 176.870 -0.040 0.000 1.120 32 L CA 0.392 55.242 54.840 0.016 0.000 0.799 32 L CB -0.356 41.725 42.059 0.037 0.000 0.925 32 L HN 0.164 nan 8.230 nan 0.000 0.446 33 V N -1.071 118.802 119.914 -0.068 0.000 2.379 33 V HA -0.148 3.973 4.120 0.001 0.000 0.243 33 V C 2.242 178.225 176.094 -0.184 0.000 1.035 33 V CA 1.073 63.315 62.300 -0.097 0.000 1.035 33 V CB 0.360 32.132 31.823 -0.085 0.000 0.673 33 V HN 0.150 nan 8.190 nan 0.000 0.457 34 V N -1.433 118.297 119.914 -0.306 0.000 2.488 34 V HA -0.073 4.047 4.120 0.001 0.000 0.246 34 V C 0.716 176.308 176.094 -0.837 0.000 1.046 34 V CA 1.170 63.123 62.300 -0.579 0.000 1.053 34 V CB -0.497 30.856 31.823 -0.782 0.000 0.679 34 V HN 0.606 nan 8.190 nan 0.000 0.458 35 Y N 0.483 120.565 120.300 -0.363 0.000 2.747 35 Y HA 0.395 4.946 4.550 0.001 0.000 0.362 35 Y C -1.747 173.673 175.900 -0.799 0.000 1.026 35 Y CA -3.023 54.539 58.100 -0.897 0.000 1.135 35 Y CB 0.306 38.100 38.460 -1.110 0.000 1.175 35 Y HN 0.159 nan 8.280 nan 0.000 0.643 36 P HA -0.158 nan 4.420 nan 0.000 0.228 36 P C 1.028 178.356 177.300 0.048 0.000 1.151 36 P CA 1.186 64.256 63.100 -0.049 0.000 0.770 36 P CB -0.090 31.640 31.700 0.051 0.000 0.786 37 W N 0.967 122.329 121.300 0.104 0.000 2.525 37 W HA -0.066 4.594 4.660 0.001 0.000 0.259 37 W C 1.519 178.069 176.519 0.051 0.000 1.253 37 W CA 1.419 58.794 57.345 0.050 0.000 1.262 37 W CB -2.414 27.068 29.460 0.037 0.000 1.122 37 W HN -0.064 nan 8.180 nan 0.000 0.607 38 T N -1.585 112.903 114.554 -0.110 0.000 3.113 38 T HA -0.120 4.230 4.350 0.001 0.000 0.263 38 T C 1.443 176.290 174.700 0.245 0.000 1.143 38 T CA 1.227 63.392 62.100 0.108 0.000 1.090 38 T CB -0.480 68.443 68.868 0.092 0.000 0.922 38 T HN 0.470 nan 8.240 nan 0.000 0.521 39 Q N 0.984 120.873 119.800 0.149 0.000 2.437 39 Q HA -0.032 4.309 4.340 0.001 0.000 0.210 39 Q C 2.481 178.499 176.000 0.029 0.000 0.972 39 Q CA 0.722 56.640 55.803 0.192 0.000 0.903 39 Q CB -0.259 28.549 28.738 0.115 0.000 0.967 39 Q HN 0.752 nan 8.270 nan 0.000 0.486 40 R N -0.030 120.367 120.500 -0.171 0.000 2.249 40 R HA -0.129 4.212 4.340 0.001 0.000 0.230 40 R C 0.803 176.756 176.300 -0.579 0.000 1.121 40 R CA 1.294 57.159 56.100 -0.392 0.000 0.997 40 R CB -0.251 29.730 30.300 -0.532 0.000 0.867 40 R HN 0.191 nan 8.270 nan 0.000 0.465 41 F N -0.467 119.225 119.950 -0.429 0.000 2.776 41 F HA 0.254 4.782 4.527 0.001 0.000 0.300 41 F C 0.382 175.589 175.800 -0.989 0.000 1.116 41 F CA -0.079 57.452 58.000 -0.782 0.000 1.375 41 F CB 0.373 38.681 39.000 -1.153 0.000 1.109 41 F HN -0.114 nan 8.300 nan 0.000 0.585 42 F N -0.336 119.482 119.950 -0.221 0.000 2.881 42 F HA 0.293 4.820 4.527 0.001 0.000 0.343 42 F C 1.295 176.924 175.800 -0.285 0.000 1.233 42 F CA -0.698 56.953 58.000 -0.583 0.000 1.262 42 F CB -0.267 38.252 39.000 -0.801 0.000 0.980 42 F HN -0.156 nan 8.300 nan 0.000 0.506 43 E N -0.021 120.154 120.200 -0.042 0.000 2.338 43 E HA -0.117 4.233 4.350 0.001 0.000 0.197 43 E C 2.011 178.669 176.600 0.097 0.000 1.007 43 E CA 1.089 57.508 56.400 0.031 0.000 0.849 43 E CB -0.066 29.630 29.700 -0.006 0.000 0.774 43 E HN 0.423 nan 8.360 nan 0.000 0.506 44 S N -0.520 115.262 115.700 0.138 0.000 2.593 44 S HA 0.042 4.512 4.470 0.001 0.000 0.217 44 S C 1.257 176.112 174.600 0.425 0.000 0.966 44 S CA -0.241 58.100 58.200 0.235 0.000 0.914 44 S CB -0.207 63.127 63.200 0.222 0.000 0.776 44 S HN -0.010 nan 8.310 nan 0.000 0.523 45 F N 2.691 122.706 119.950 0.108 0.000 2.797 45 F HA 0.423 4.950 4.527 0.001 0.000 0.302 45 F C 1.930 177.767 175.800 0.060 0.000 1.130 45 F CA -0.481 57.572 58.000 0.089 0.000 1.387 45 F CB -0.573 38.490 39.000 0.105 0.000 1.107 45 F HN 0.479 nan 8.300 nan 0.000 0.577 46 G N 0.181 109.122 108.800 0.235 0.000 2.496 46 G HA2 -0.276 3.685 3.960 0.001 0.000 0.243 46 G HA3 -0.276 3.685 3.960 0.001 0.000 0.243 46 G C -0.599 174.372 174.900 0.119 0.000 1.176 46 G CA -0.238 44.943 45.100 0.136 0.000 0.940 46 G HN 0.186 nan 8.290 nan 0.000 0.573 47 D N 1.416 121.868 120.400 0.086 0.000 2.358 47 D HA 0.443 5.084 4.640 0.001 0.000 0.258 47 D C 1.271 177.615 176.300 0.073 0.000 1.223 47 D CA 0.137 54.178 54.000 0.067 0.000 0.886 47 D CB 0.148 40.976 40.800 0.046 0.000 1.120 47 D HN 0.440 nan 8.370 nan 0.000 0.482 48 L N 3.138 124.403 121.223 0.070 0.000 3.168 48 L HA 0.070 4.411 4.340 0.001 0.000 0.277 48 L C 1.943 178.840 176.870 0.045 0.000 1.245 48 L CA -0.152 54.727 54.840 0.065 0.000 1.035 48 L CB 0.129 42.237 42.059 0.082 0.000 1.399 48 L HN 0.368 nan 8.230 nan 0.000 0.580 49 S N -0.278 115.444 115.700 0.037 0.000 2.382 49 S HA -0.070 4.401 4.470 0.001 0.000 0.228 49 S C 1.050 175.663 174.600 0.020 0.000 1.027 49 S CA 1.244 59.461 58.200 0.028 0.000 0.991 49 S CB -0.270 62.945 63.200 0.025 0.000 0.823 49 S HN 0.503 nan 8.310 nan 0.000 0.469 50 T N -3.419 111.146 114.554 0.017 0.000 2.883 50 T HA 0.608 4.959 4.350 0.001 0.000 0.296 50 T C -2.684 172.018 174.700 0.003 0.000 1.117 50 T CA -1.761 60.343 62.100 0.008 0.000 1.006 50 T CB 1.374 70.245 68.868 0.005 0.000 1.191 50 T HN -0.192 nan 8.240 nan 0.000 0.508 51 P HA -0.088 nan 4.420 nan 0.000 0.216 51 P C 1.035 178.329 177.300 -0.009 0.000 1.153 51 P CA 1.148 64.239 63.100 -0.015 0.000 0.858 51 P CB 0.017 31.701 31.700 -0.026 0.000 0.789 52 D N -0.829 119.568 120.400 -0.006 0.000 2.144 52 D HA -0.095 4.546 4.640 0.001 0.000 0.200 52 D C 1.977 178.279 176.300 0.003 0.000 0.978 52 D CA 1.451 55.449 54.000 -0.004 0.000 0.833 52 D CB -0.519 40.278 40.800 -0.004 0.000 0.961 52 D HN 0.080 nan 8.370 nan 0.000 0.470 53 A N 0.913 123.738 122.820 0.008 0.000 1.902 53 A HA -0.125 4.196 4.320 0.001 0.000 0.217 53 A C 2.568 180.166 177.584 0.023 0.000 1.181 53 A CA 1.069 53.116 52.037 0.017 0.000 0.623 53 A CB -0.698 18.315 19.000 0.022 0.000 0.818 53 A HN 0.124 nan 8.150 nan 0.000 0.443 54 V N 0.011 119.938 119.914 0.021 0.000 2.261 54 V HA -0.283 3.837 4.120 0.001 0.000 0.246 54 V C 2.638 178.744 176.094 0.019 0.000 1.047 54 V CA 2.046 64.362 62.300 0.026 0.000 1.015 54 V CB -0.669 31.165 31.823 0.017 0.000 0.642 54 V HN 0.510 nan 8.190 nan 0.000 0.446 55 M N 0.436 120.040 119.600 0.008 0.000 2.296 55 M HA 0.008 4.488 4.480 0.001 0.000 0.265 55 M C 2.035 178.339 176.300 0.007 0.000 1.064 55 M CA 1.729 57.032 55.300 0.005 0.000 1.109 55 M CB -1.459 31.140 32.600 -0.003 0.000 1.396 55 M HN 0.451 nan 8.290 nan 0.000 0.430 56 G N -0.015 108.789 108.800 0.007 0.000 3.088 56 G HA2 -0.061 3.900 3.960 0.001 0.000 0.217 56 G HA3 -0.061 3.900 3.960 0.001 0.000 0.217 56 G C 0.563 175.465 174.900 0.005 0.000 1.159 56 G CA -0.287 44.816 45.100 0.004 0.000 0.760 56 G HN 0.376 nan 8.290 nan 0.000 0.550 57 N N 1.573 120.280 118.700 0.013 0.000 2.452 57 N HA 0.078 4.818 4.740 0.001 0.000 0.266 57 N C -1.160 174.343 175.510 -0.012 0.000 1.209 57 N CA -1.366 51.691 53.050 0.012 0.000 0.929 57 N CB 2.170 40.683 38.487 0.043 0.000 1.063 57 N HN -0.014 nan 8.380 nan 0.000 0.472 58 P HA -0.089 nan 4.420 nan 0.000 0.221 58 P C 0.662 177.898 177.300 -0.106 0.000 1.150 58 P CA 1.200 64.269 63.100 -0.051 0.000 0.800 58 P CB 0.475 32.146 31.700 -0.047 0.000 0.787 59 K N -0.193 120.094 120.400 -0.187 0.000 2.103 59 K HA -0.021 4.299 4.320 0.001 0.000 0.204 59 K C 2.166 178.536 176.600 -0.382 0.000 1.052 59 K CA 0.935 56.947 56.287 -0.458 0.000 0.945 59 K CB -0.772 31.256 32.500 -0.787 0.000 0.722 59 K HN 0.004 nan 8.250 nan 0.000 0.443 60 V N 2.158 122.024 119.914 -0.081 0.000 2.287 60 V HA -0.283 3.837 4.120 0.001 0.000 0.248 60 V C 2.109 178.231 176.094 0.045 0.000 1.053 60 V CA 1.831 64.177 62.300 0.077 0.000 1.027 60 V CB -0.404 31.463 31.823 0.072 0.000 0.646 60 V HN 0.301 nan 8.190 nan 0.000 0.447 61 K N 0.236 120.640 120.400 0.007 0.000 2.026 61 K HA -0.129 4.191 4.320 0.001 0.000 0.208 61 K C 2.297 178.910 176.600 0.022 0.000 1.048 61 K CA 1.555 57.851 56.287 0.015 0.000 0.929 61 K CB -0.517 31.984 32.500 0.001 0.000 0.713 61 K HN 0.474 nan 8.250 nan 0.000 0.439 62 A N 0.742 123.559 122.820 -0.005 0.000 1.902 62 A HA -0.233 4.088 4.320 0.001 0.000 0.217 62 A C 1.990 179.619 177.584 0.075 0.000 1.181 62 A CA 1.890 53.934 52.037 0.010 0.000 0.623 62 A CB -0.731 18.247 19.000 -0.037 0.000 0.818 62 A HN 0.371 nan 8.150 nan 0.000 0.443 63 H N -0.392 118.682 119.070 0.008 0.000 2.389 63 H HA 0.025 4.581 4.556 0.001 0.000 0.299 63 H C 2.195 177.583 175.328 0.099 0.000 1.081 63 H CA 1.573 57.684 56.048 0.105 0.000 1.345 63 H CB -0.604 29.308 29.762 0.250 0.000 1.393 63 H HN 0.338 nan 8.280 nan 0.000 0.520 64 G N 0.567 109.401 108.800 0.057 0.000 2.440 64 G HA2 -0.361 3.600 3.960 0.001 0.000 0.218 64 G HA3 -0.361 3.600 3.960 0.001 0.000 0.218 64 G C 1.708 176.635 174.900 0.044 0.000 1.154 64 G CA 1.013 46.139 45.100 0.044 0.000 0.767 64 G HN 0.503 nan 8.290 nan 0.000 0.552 65 K N 0.615 121.041 120.400 0.044 0.000 2.097 65 K HA -0.026 4.295 4.320 0.001 0.000 0.205 65 K C 2.361 178.998 176.600 0.060 0.000 1.050 65 K CA 1.427 57.752 56.287 0.063 0.000 0.938 65 K CB -0.227 32.303 32.500 0.050 0.000 0.718 65 K HN 0.294 nan 8.250 nan 0.000 0.442 66 K N 0.535 120.944 120.400 0.014 0.000 2.057 66 K HA -0.100 4.221 4.320 0.001 0.000 0.207 66 K C 1.938 178.529 176.600 -0.016 0.000 1.049 66 K CA 1.368 57.661 56.287 0.009 0.000 0.931 66 K CB 0.036 32.541 32.500 0.008 0.000 0.714 66 K HN 0.022 nan 8.250 nan 0.000 0.440 67 V N 1.368 121.200 119.914 -0.136 0.000 2.261 67 V HA -0.241 3.880 4.120 0.001 0.000 0.246 67 V C 2.251 178.370 176.094 0.040 0.000 1.047 67 V CA 1.501 63.708 62.300 -0.155 0.000 1.015 67 V CB -0.348 31.269 31.823 -0.343 0.000 0.642 67 V HN 0.336 nan 8.190 nan 0.000 0.446 68 L N 0.929 122.257 121.223 0.176 0.000 2.201 68 L HA 0.036 4.376 4.340 0.001 0.000 0.212 68 L C 2.259 179.373 176.870 0.406 0.000 1.105 68 L CA 1.958 57.035 54.840 0.395 0.000 0.775 68 L CB -0.998 41.303 42.059 0.403 0.000 0.913 68 L HN 0.297 nan 8.230 nan 0.000 0.440 69 G N -1.326 107.627 108.800 0.255 0.000 2.408 69 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 69 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 69 G C 1.596 176.627 174.900 0.218 0.000 1.150 69 G CA 0.630 45.869 45.100 0.231 0.000 0.776 69 G HN 0.539 nan 8.290 nan 0.000 0.542 70 A N 0.397 123.339 122.820 0.205 0.000 1.897 70 A HA 0.144 4.465 4.320 0.001 0.000 0.215 70 A C 2.105 179.872 177.584 0.306 0.000 1.181 70 A CA 1.341 53.503 52.037 0.210 0.000 0.620 70 A CB -0.517 18.606 19.000 0.205 0.000 0.821 70 A HN 0.353 nan 8.150 nan 0.000 0.443 71 F N 0.979 121.044 119.950 0.193 0.000 2.065 71 F HA -0.206 4.321 4.527 0.001 0.000 0.298 71 F C 2.721 178.577 175.800 0.093 0.000 1.112 71 F CA 1.949 60.068 58.000 0.198 0.000 1.212 71 F CB -0.609 38.546 39.000 0.259 0.000 0.975 71 F HN 0.232 nan 8.300 nan 0.000 0.476 72 S N -0.029 115.795 115.700 0.206 0.000 2.365 72 S HA -0.247 4.224 4.470 0.001 0.000 0.225 72 S C 1.807 176.349 174.600 -0.097 0.000 1.039 72 S CA 1.975 60.214 58.200 0.066 0.000 1.033 72 S CB -0.660 62.839 63.200 0.498 0.000 0.887 72 S HN 0.520 nan 8.310 nan 0.000 0.447 73 D N 0.301 120.698 120.400 -0.006 0.000 2.219 73 D HA 0.016 4.656 4.640 0.001 0.000 0.205 73 D C 1.979 178.184 176.300 -0.159 0.000 0.970 73 D CA 1.020 54.979 54.000 -0.068 0.000 0.851 73 D CB -0.852 39.944 40.800 -0.007 0.000 0.943 73 D HN 0.551 nan 8.370 nan 0.000 0.488 74 G N 0.652 109.356 108.800 -0.160 0.000 2.443 74 G HA2 -0.154 3.807 3.960 0.001 0.000 0.219 74 G HA3 -0.154 3.807 3.960 0.001 0.000 0.219 74 G C 1.676 176.419 174.900 -0.262 0.000 1.131 74 G CA 0.008 45.003 45.100 -0.175 0.000 0.775 74 G HN 0.266 nan 8.290 nan 0.000 0.547 75 L N 0.498 121.462 121.223 -0.431 0.000 2.362 75 L HA 0.025 4.366 4.340 0.001 0.000 0.219 75 L C 2.931 179.587 176.870 -0.357 0.000 1.134 75 L CA 0.647 55.205 54.840 -0.471 0.000 0.807 75 L CB -0.111 41.555 42.059 -0.655 0.000 0.927 75 L HN 0.304 nan 8.230 nan 0.000 0.447 76 A N -1.628 120.947 122.820 -0.408 0.000 2.251 76 A HA -0.000 4.320 4.320 0.001 0.000 0.209 76 A C 0.651 177.832 177.584 -0.670 0.000 1.187 76 A CA 0.263 52.001 52.037 -0.500 0.000 0.823 76 A CB -0.543 18.120 19.000 -0.561 0.000 0.846 76 A HN 0.521 nan 8.150 nan 0.000 0.486 77 H N -1.303 117.670 119.070 -0.163 0.000 2.676 77 H HA 0.257 4.813 4.556 0.001 0.000 0.238 77 H C 0.542 175.794 175.328 -0.126 0.000 1.276 77 H CA -0.600 55.361 56.048 -0.144 0.000 0.983 77 H CB 0.552 30.207 29.762 -0.179 0.000 2.000 77 H HN 0.185 nan 8.280 nan 0.000 0.584 78 L N 0.672 121.857 121.223 -0.064 0.000 2.353 78 L HA -0.120 4.221 4.340 0.001 0.000 0.220 78 L C 1.282 178.131 176.870 -0.035 0.000 1.133 78 L CA 1.557 56.354 54.840 -0.072 0.000 0.798 78 L CB -0.125 41.858 42.059 -0.125 0.000 0.922 78 L HN 0.500 nan 8.230 nan 0.000 0.445 79 D N -1.406 118.984 120.400 -0.018 0.000 2.328 79 D HA 0.017 4.658 4.640 0.001 0.000 0.221 79 D C 0.386 176.681 176.300 -0.008 0.000 1.072 79 D CA 0.247 54.240 54.000 -0.011 0.000 0.850 79 D CB 0.247 41.040 40.800 -0.012 0.000 0.922 79 D HN 0.220 nan 8.370 nan 0.000 0.516 80 N N 0.562 119.258 118.700 -0.006 0.000 2.639 80 N HA 0.083 4.823 4.740 0.001 0.000 0.265 80 N C 0.784 176.276 175.510 -0.030 0.000 1.689 80 N CA -0.050 52.981 53.050 -0.033 0.000 0.813 80 N CB 0.008 38.456 38.487 -0.066 0.000 1.353 80 N HN -0.110 nan 8.380 nan 0.000 0.510 81 L N 0.104 121.338 121.223 0.017 0.000 2.093 81 L HA -0.047 4.293 4.340 0.001 0.000 0.208 81 L C 2.085 179.035 176.870 0.134 0.000 1.085 81 L CA 1.044 55.953 54.840 0.115 0.000 0.755 81 L CB -0.077 42.068 42.059 0.144 0.000 0.904 81 L HN 0.320 nan 8.230 nan 0.000 0.435 82 K N -0.110 120.300 120.400 0.017 0.000 2.026 82 K HA -0.126 4.194 4.320 0.001 0.000 0.208 82 K C 2.100 178.702 176.600 0.004 0.000 1.048 82 K CA 1.417 57.687 56.287 -0.028 0.000 0.929 82 K CB -0.442 31.927 32.500 -0.219 0.000 0.713 82 K HN 0.382 nan 8.250 nan 0.000 0.439 83 G N 0.200 108.972 108.800 -0.045 0.000 2.408 83 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 83 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 83 G C 1.432 176.263 174.900 -0.115 0.000 1.150 83 G CA 1.033 46.096 45.100 -0.061 0.000 0.776 83 G HN 0.216 nan 8.290 nan 0.000 0.542 84 T N 0.631 115.067 114.554 -0.197 0.000 2.833 84 T HA -0.048 4.302 4.350 0.001 0.000 0.269 84 T C 1.432 175.885 174.700 -0.411 0.000 1.054 84 T CA 0.815 62.682 62.100 -0.389 0.000 1.135 84 T CB -0.225 68.312 68.868 -0.552 0.000 0.869 84 T HN 0.246 nan 8.240 nan 0.000 0.466 85 F N 0.177 120.095 119.950 -0.053 0.000 2.661 85 F HA 0.558 5.085 4.527 0.001 0.000 0.306 85 F C 1.910 177.708 175.800 -0.004 0.000 1.094 85 F CA -0.904 57.072 58.000 -0.040 0.000 1.254 85 F CB -0.391 38.568 39.000 -0.069 0.000 1.040 85 F HN 0.054 nan 8.300 nan 0.000 0.562 86 A N -0.035 122.866 122.820 0.135 0.000 1.865 86 A HA -0.205 4.116 4.320 0.001 0.000 0.217 86 A C 2.300 179.948 177.584 0.108 0.000 1.191 86 A CA 2.673 54.789 52.037 0.131 0.000 0.623 86 A CB -1.120 17.931 19.000 0.085 0.000 0.826 86 A HN 0.289 nan 8.150 nan 0.000 0.444 87 T N 0.106 114.702 114.554 0.071 0.000 2.821 87 T HA -0.005 4.345 4.350 0.001 0.000 0.267 87 T C 1.785 176.541 174.700 0.094 0.000 1.046 87 T CA 1.220 63.355 62.100 0.058 0.000 1.139 87 T CB -0.301 68.583 68.868 0.027 0.000 0.871 87 T HN 0.328 nan 8.240 nan 0.000 0.454 88 L N 0.855 122.163 121.223 0.141 0.000 2.141 88 L HA -0.084 4.256 4.340 0.001 0.000 0.209 88 L C 2.822 179.847 176.870 0.259 0.000 1.094 88 L CA 0.839 55.810 54.840 0.219 0.000 0.763 88 L CB -0.424 41.797 42.059 0.269 0.000 0.908 88 L HN 0.296 nan 8.230 nan 0.000 0.437 89 S N -0.072 115.740 115.700 0.187 0.000 2.356 89 S HA -0.213 4.258 4.470 0.001 0.000 0.223 89 S C 1.783 176.458 174.600 0.124 0.000 1.032 89 S CA 1.505 59.826 58.200 0.202 0.000 1.005 89 S CB -0.081 63.252 63.200 0.221 0.000 0.867 89 S HN 0.467 nan 8.310 nan 0.000 0.449 90 E N 0.406 120.651 120.200 0.075 0.000 2.110 90 E HA -0.149 4.201 4.350 0.001 0.000 0.193 90 E C 2.104 178.685 176.600 -0.032 0.000 0.988 90 E CA 1.233 57.636 56.400 0.005 0.000 0.804 90 E CB -0.312 29.396 29.700 0.013 0.000 0.745 90 E HN 0.442 nan 8.360 nan 0.000 0.458 91 L N 0.617 121.849 121.223 0.014 0.000 2.017 91 L HA -0.186 4.154 4.340 0.001 0.000 0.208 91 L C 2.008 178.813 176.870 -0.108 0.000 1.073 91 L CA 1.996 56.807 54.840 -0.047 0.000 0.745 91 L CB -0.337 41.702 42.059 -0.034 0.000 0.894 91 L HN 0.060 nan 8.230 nan 0.000 0.432 92 H N -2.222 116.820 119.070 -0.046 0.000 2.457 92 H HA -0.137 4.420 4.556 0.001 0.000 0.294 92 H C 2.289 177.516 175.328 -0.168 0.000 1.064 92 H CA 1.545 57.592 56.048 -0.001 0.000 1.330 92 H CB -0.325 29.604 29.762 0.278 0.000 1.395 92 H HN 0.564 nan 8.280 nan 0.000 0.541 93 C N 0.221 119.297 119.300 -0.373 0.000 2.576 93 C HA -0.068 4.392 4.460 0.001 0.000 0.281 93 C C 2.205 176.978 174.990 -0.362 0.000 1.292 93 C CA 0.850 59.435 59.018 -0.722 0.000 1.697 93 C CB -0.383 26.618 27.740 -1.231 0.000 2.109 93 C HN 0.526 nan 8.230 nan 0.000 0.497 94 D N 0.426 120.673 120.400 -0.254 0.000 2.183 94 D HA -0.037 4.604 4.640 0.001 0.000 0.203 94 D C 2.090 178.223 176.300 -0.278 0.000 0.969 94 D CA 1.097 55.011 54.000 -0.145 0.000 0.842 94 D CB -0.230 40.556 40.800 -0.024 0.000 0.957 94 D HN 0.497 nan 8.370 nan 0.000 0.484 95 K N -0.231 119.936 120.400 -0.388 0.000 2.367 95 K HA 0.254 4.575 4.320 0.001 0.000 0.198 95 K C 2.106 178.319 176.600 -0.646 0.000 1.132 95 K CA 0.081 56.125 56.287 -0.406 0.000 0.941 95 K CB 0.232 32.616 32.500 -0.192 0.000 1.052 95 K HN 0.148 nan 8.250 nan 0.000 0.507 96 L N 0.516 121.416 121.223 -0.540 0.000 2.513 96 L HA 0.127 4.467 4.340 0.001 0.000 0.222 96 L C -0.338 176.415 176.870 -0.195 0.000 1.096 96 L CA 0.061 54.702 54.840 -0.332 0.000 0.857 96 L CB -0.390 41.494 42.059 -0.292 0.000 1.026 96 L HN 0.311 nan 8.230 nan 0.000 0.469 97 H N -0.728 118.365 119.070 0.039 0.000 2.756 97 H HA -0.102 4.455 4.556 0.001 0.000 0.315 97 H C -0.379 175.080 175.328 0.217 0.000 1.210 97 H CA 0.129 56.242 56.048 0.108 0.000 1.150 97 H CB -2.145 27.673 29.762 0.094 0.000 1.463 97 H HN 0.054 nan 8.280 nan 0.000 0.427 98 V N 1.537 121.570 119.914 0.199 0.000 2.348 98 V HA 0.035 4.156 4.120 0.001 0.000 0.270 98 V C 1.000 177.147 176.094 0.088 0.000 1.037 98 V CA -0.630 61.677 62.300 0.011 0.000 0.872 98 V CB 1.687 33.374 31.823 -0.226 0.000 1.002 98 V HN 0.302 nan 8.190 nan 0.000 0.464 99 D N 7.834 128.293 120.400 0.099 0.000 2.520 99 D HA 0.024 4.664 4.640 0.001 0.000 0.243 99 D C -1.497 174.575 176.300 -0.379 0.000 1.160 99 D CA -1.356 52.620 54.000 -0.040 0.000 0.877 99 D CB 1.757 42.587 40.800 0.050 0.000 1.150 99 D HN 0.254 nan 8.370 nan 0.000 0.494 100 P HA -0.111 nan 4.420 nan 0.000 0.225 100 P C 0.952 178.019 177.300 -0.387 0.000 1.148 100 P CA 0.602 63.319 63.100 -0.639 0.000 0.779 100 P CB 0.327 31.771 31.700 -0.427 0.000 0.780 101 E N 0.309 120.370 120.200 -0.232 0.000 2.160 101 E HA -0.193 4.157 4.350 0.001 0.000 0.195 101 E C 1.747 178.283 176.600 -0.107 0.000 0.991 101 E CA 1.263 57.602 56.400 -0.102 0.000 0.810 101 E CB -0.953 28.731 29.700 -0.027 0.000 0.742 101 E HN 0.170 nan 8.360 nan 0.000 0.466 102 N N -0.371 118.201 118.700 -0.214 0.000 2.205 102 N HA -0.157 4.583 4.740 0.001 0.000 0.186 102 N C 1.412 176.890 175.510 -0.052 0.000 1.015 102 N CA 1.116 54.078 53.050 -0.147 0.000 0.862 102 N CB -0.300 38.068 38.487 -0.199 0.000 0.986 102 N HN 0.247 nan 8.380 nan 0.000 0.429 103 F N 1.627 121.585 119.950 0.012 0.000 2.234 103 F HA 0.020 4.548 4.527 0.001 0.000 0.299 103 F C 2.403 178.278 175.800 0.126 0.000 1.087 103 F CA 0.594 58.613 58.000 0.031 0.000 1.340 103 F CB -0.513 38.437 39.000 -0.083 0.000 1.031 103 F HN -0.036 nan 8.300 nan 0.000 0.500 104 R N 0.226 120.848 120.500 0.204 0.000 2.073 104 R HA -0.046 4.295 4.340 0.001 0.000 0.229 104 R C 2.244 178.595 176.300 0.085 0.000 1.120 104 R CA 1.094 57.274 56.100 0.134 0.000 0.967 104 R CB -0.856 29.485 30.300 0.068 0.000 0.862 104 R HN 0.310 nan 8.270 nan 0.000 0.436 105 L N -0.536 120.699 121.223 0.021 0.000 2.012 105 L HA -0.215 4.126 4.340 0.001 0.000 0.210 105 L C 2.466 179.371 176.870 0.059 0.000 1.073 105 L CA 1.523 56.310 54.840 -0.090 0.000 0.748 105 L CB -0.579 41.320 42.059 -0.266 0.000 0.891 105 L HN 0.312 nan 8.230 nan 0.000 0.431 106 W N 1.055 122.353 121.300 -0.005 0.000 2.338 106 W HA -0.171 4.489 4.660 0.001 0.000 0.304 106 W C 2.310 178.826 176.519 -0.004 0.000 1.212 106 W CA 1.842 59.201 57.345 0.023 0.000 1.264 106 W CB -0.521 28.973 29.460 0.058 0.000 1.142 106 W HN 0.085 nan 8.180 nan 0.000 0.512 107 G N 0.277 109.126 108.800 0.082 0.000 2.418 107 G HA2 -0.329 3.631 3.960 0.001 0.000 0.217 107 G HA3 -0.329 3.631 3.960 0.001 0.000 0.217 107 G C 1.416 176.209 174.900 -0.178 0.000 1.158 107 G CA 1.277 46.300 45.100 -0.129 0.000 0.771 107 G HN 0.259 nan 8.290 nan 0.000 0.545 108 N N 0.273 118.933 118.700 -0.067 0.000 2.188 108 N HA -0.072 4.669 4.740 0.001 0.000 0.184 108 N C 2.284 177.749 175.510 -0.075 0.000 1.018 108 N CA 0.861 53.892 53.050 -0.031 0.000 0.858 108 N CB -0.369 38.134 38.487 0.027 0.000 0.989 108 N HN 0.195 nan 8.380 nan 0.000 0.426 109 V N 1.185 121.029 119.914 -0.117 0.000 2.427 109 V HA -0.126 3.994 4.120 0.001 0.000 0.248 109 V C 2.270 178.190 176.094 -0.290 0.000 1.051 109 V CA 0.810 63.025 62.300 -0.142 0.000 1.048 109 V CB -0.443 31.329 31.823 -0.086 0.000 0.666 109 V HN 0.191 nan 8.190 nan 0.000 0.456 110 L N -0.025 120.881 121.223 -0.528 0.000 2.083 110 L HA -0.087 4.254 4.340 0.001 0.000 0.209 110 L C 2.311 178.976 176.870 -0.341 0.000 1.083 110 L CA 1.808 56.308 54.840 -0.566 0.000 0.752 110 L CB -0.435 41.045 42.059 -0.965 0.000 0.899 110 L HN 0.120 nan 8.230 nan 0.000 0.433 111 V N -1.251 118.525 119.914 -0.231 0.000 2.427 111 V HA -0.320 3.800 4.120 0.001 0.000 0.248 111 V C 2.596 178.576 176.094 -0.190 0.000 1.051 111 V CA 1.775 64.001 62.300 -0.123 0.000 1.048 111 V CB -0.729 31.139 31.823 0.074 0.000 0.666 111 V HN 0.636 nan 8.190 nan 0.000 0.456 112 C N -0.743 118.480 119.300 -0.129 0.000 2.425 112 C HA -0.096 4.364 4.460 0.001 0.000 0.277 112 C C 2.740 177.650 174.990 -0.134 0.000 1.280 112 C CA 0.719 59.675 59.018 -0.104 0.000 1.744 112 C CB -0.821 26.877 27.740 -0.071 0.000 1.989 112 C HN 0.438 nan 8.230 nan 0.000 0.491 113 V N 0.994 120.811 119.914 -0.161 0.000 2.343 113 V HA -0.202 3.919 4.120 0.001 0.000 0.247 113 V C 2.323 178.328 176.094 -0.149 0.000 1.051 113 V CA 1.768 64.005 62.300 -0.104 0.000 1.036 113 V CB -0.560 31.172 31.823 -0.152 0.000 0.654 113 V HN 0.560 nan 8.190 nan 0.000 0.451 114 L N -0.010 121.009 121.223 -0.340 0.000 2.093 114 L HA -0.123 4.217 4.340 0.001 0.000 0.208 114 L C 2.712 179.276 176.870 -0.510 0.000 1.085 114 L CA 1.466 56.056 54.840 -0.417 0.000 0.755 114 L CB -0.788 40.805 42.059 -0.776 0.000 0.904 114 L HN 0.357 nan 8.230 nan 0.000 0.435 115 A N -1.067 121.317 122.820 -0.726 0.000 1.930 115 A HA -0.264 4.056 4.320 0.001 0.000 0.217 115 A C 2.253 179.820 177.584 -0.029 0.000 1.175 115 A CA 1.552 53.379 52.037 -0.351 0.000 0.627 115 A CB -0.893 18.050 19.000 -0.094 0.000 0.815 115 A HN 0.510 nan 8.150 nan 0.000 0.443 116 H N -2.086 116.908 119.070 -0.128 0.000 2.357 116 H HA -0.161 4.396 4.556 0.001 0.000 0.301 116 H C 2.119 177.371 175.328 -0.127 0.000 1.082 116 H CA 1.834 57.828 56.048 -0.090 0.000 1.342 116 H CB 0.042 29.758 29.762 -0.078 0.000 1.389 116 H HN 0.647 nan 8.280 nan 0.000 0.511 117 H N -1.002 117.858 119.070 -0.349 0.000 2.357 117 H HA -0.065 4.492 4.556 0.001 0.000 0.301 117 H C 1.253 176.191 175.328 -0.650 0.000 1.082 117 H CA 1.975 57.666 56.048 -0.596 0.000 1.342 117 H CB 0.071 29.391 29.762 -0.737 0.000 1.389 117 H HN 0.278 nan 8.280 nan 0.000 0.511 118 F N -0.919 119.001 119.950 -0.051 0.000 2.704 118 F HA 0.234 4.761 4.527 0.001 0.000 0.304 118 F C 1.913 177.724 175.800 0.018 0.000 1.094 118 F CA 0.482 58.475 58.000 -0.011 0.000 1.275 118 F CB 0.131 39.150 39.000 0.032 0.000 1.073 118 F HN 0.307 nan 8.300 nan 0.000 0.586 119 G N 2.066 110.945 108.800 0.132 0.000 2.651 119 G HA2 -0.482 3.479 3.960 0.001 0.000 0.315 119 G HA3 -0.482 3.479 3.960 0.001 0.000 0.315 119 G C 1.438 176.444 174.900 0.176 0.000 1.258 119 G CA 0.954 46.123 45.100 0.115 0.000 1.002 119 G HN 0.465 nan 8.290 nan 0.000 0.551 120 K N 0.926 121.400 120.400 0.124 0.000 2.280 120 K HA 0.030 4.351 4.320 0.001 0.000 0.202 120 K C 2.087 178.766 176.600 0.131 0.000 1.047 120 K CA 1.985 58.339 56.287 0.113 0.000 0.942 120 K CB -0.095 32.449 32.500 0.072 0.000 0.739 120 K HN 0.603 nan 8.250 nan 0.000 0.457 121 E N 0.268 120.570 120.200 0.170 0.000 2.268 121 E HA -0.123 4.228 4.350 0.001 0.000 0.195 121 E C -0.393 176.312 176.600 0.174 0.000 0.995 121 E CA 0.260 56.754 56.400 0.156 0.000 0.836 121 E CB 0.034 29.848 29.700 0.189 0.000 0.763 121 E HN 0.341 nan 8.360 nan 0.000 0.491 122 F N 2.339 122.328 119.950 0.066 0.000 2.541 122 F HA 0.105 4.633 4.527 0.001 0.000 0.351 122 F C 0.135 175.960 175.800 0.041 0.000 1.209 122 F CA -0.391 57.633 58.000 0.040 0.000 1.277 122 F CB -0.265 38.776 39.000 0.067 0.000 1.632 122 F HN -0.196 nan 8.300 nan 0.000 0.619 123 T N 1.957 116.433 114.554 -0.130 0.000 2.828 123 T HA 0.259 4.609 4.350 0.001 0.000 0.290 123 T C -1.669 172.914 174.700 -0.196 0.000 1.019 123 T CA -1.620 60.418 62.100 -0.103 0.000 1.031 123 T CB 1.328 70.159 68.868 -0.062 0.000 1.001 123 T HN 0.161 nan 8.240 nan 0.000 0.531 124 P HA -0.040 nan 4.420 nan 0.000 0.215 124 P C -1.457 175.774 177.300 -0.116 0.000 1.157 124 P CA 1.355 64.397 63.100 -0.095 0.000 0.874 124 P CB -1.196 30.481 31.700 -0.038 0.000 0.790 125 P HA -0.079 nan 4.420 nan 0.000 0.218 125 P C 1.584 178.817 177.300 -0.113 0.000 1.149 125 P CA 0.977 64.028 63.100 -0.081 0.000 0.817 125 P CB -0.439 31.228 31.700 -0.056 0.000 0.785 126 V N 0.076 119.883 119.914 -0.179 0.000 2.453 126 V HA -0.236 3.884 4.120 0.001 0.000 0.247 126 V C 2.765 178.679 176.094 -0.301 0.000 1.048 126 V CA 1.760 63.941 62.300 -0.198 0.000 1.049 126 V CB -1.203 30.477 31.823 -0.239 0.000 0.672 126 V HN 0.186 nan 8.190 nan 0.000 0.457 127 Q N 0.333 119.788 119.800 -0.576 0.000 2.050 127 Q HA -0.237 4.104 4.340 0.001 0.000 0.202 127 Q C 2.272 178.236 176.000 -0.060 0.000 0.980 127 Q CA 2.153 57.683 55.803 -0.456 0.000 0.840 127 Q CB -0.310 28.234 28.738 -0.323 0.000 0.898 127 Q HN 0.599 nan 8.270 nan 0.000 0.424 128 A N 0.859 123.642 122.820 -0.062 0.000 1.917 128 A HA -0.185 4.136 4.320 0.001 0.000 0.219 128 A C 2.281 179.873 177.584 0.012 0.000 1.182 128 A CA 1.947 53.980 52.037 -0.006 0.000 0.633 128 A CB -1.001 17.988 19.000 -0.019 0.000 0.819 128 A HN 0.600 nan 8.150 nan 0.000 0.448 129 A N -1.763 121.052 122.820 -0.007 0.000 1.898 129 A HA -0.039 4.282 4.320 0.001 0.000 0.216 129 A C 2.083 179.645 177.584 -0.038 0.000 1.181 129 A CA 1.440 53.450 52.037 -0.044 0.000 0.620 129 A CB -0.760 18.186 19.000 -0.090 0.000 0.819 129 A HN 0.576 nan 8.150 nan 0.000 0.442 130 Y N 0.241 120.561 120.300 0.033 0.000 2.293 130 Y HA -0.192 4.358 4.550 0.001 0.000 0.291 130 Y C 2.818 178.785 175.900 0.110 0.000 1.137 130 Y CA 1.602 59.774 58.100 0.121 0.000 1.202 130 Y CB 0.015 38.627 38.460 0.253 0.000 0.990 130 Y HN 0.314 nan 8.280 nan 0.000 0.537 131 Q N 0.495 120.422 119.800 0.212 0.000 2.124 131 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 131 Q C 1.969 178.031 176.000 0.102 0.000 0.977 131 Q CA 1.422 57.314 55.803 0.148 0.000 0.850 131 Q CB -0.272 28.530 28.738 0.107 0.000 0.901 131 Q HN 0.511 nan 8.270 nan 0.000 0.429 132 K N -0.075 120.363 120.400 0.063 0.000 2.097 132 K HA -0.071 4.249 4.320 0.001 0.000 0.205 132 K C 2.207 178.829 176.600 0.037 0.000 1.050 132 K CA 1.065 57.375 56.287 0.038 0.000 0.938 132 K CB -0.034 32.470 32.500 0.007 0.000 0.718 132 K HN -0.036 nan 8.250 nan 0.000 0.442 133 V N 1.290 121.219 119.914 0.026 0.000 2.307 133 V HA -0.216 3.904 4.120 0.001 0.000 0.245 133 V C 2.347 178.528 176.094 0.145 0.000 1.045 133 V CA 1.854 64.167 62.300 0.022 0.000 1.024 133 V CB -0.374 31.402 31.823 -0.078 0.000 0.651 133 V HN 0.260 nan 8.190 nan 0.000 0.449 134 V N -0.733 119.316 119.914 0.225 0.000 2.515 134 V HA -0.098 4.023 4.120 0.001 0.000 0.250 134 V C 2.457 178.649 176.094 0.164 0.000 1.058 134 V CA 1.800 64.255 62.300 0.258 0.000 1.064 134 V CB -1.284 30.651 31.823 0.187 0.000 0.675 134 V HN 0.369 nan 8.190 nan 0.000 0.461 135 A N 1.517 124.406 122.820 0.116 0.000 1.877 135 A HA 0.028 4.348 4.320 0.001 0.000 0.216 135 A C 2.425 180.045 177.584 0.060 0.000 1.186 135 A CA 2.104 54.191 52.037 0.083 0.000 0.620 135 A CB -1.579 17.461 19.000 0.067 0.000 0.822 135 A HN 0.722 nan 8.150 nan 0.000 0.443 136 G N -0.711 108.119 108.800 0.051 0.000 2.418 136 G HA2 -0.106 3.854 3.960 0.001 0.000 0.217 136 G HA3 -0.106 3.854 3.960 0.001 0.000 0.217 136 G C 1.502 176.401 174.900 -0.003 0.000 1.158 136 G CA 1.236 46.350 45.100 0.025 0.000 0.771 136 G HN 0.323 nan 8.290 nan 0.000 0.545 137 V N 1.397 121.312 119.914 0.003 0.000 2.358 137 V HA -0.090 4.031 4.120 0.001 0.000 0.246 137 V C 3.299 179.257 176.094 -0.226 0.000 1.047 137 V CA 1.935 64.152 62.300 -0.140 0.000 1.035 137 V CB -0.702 31.121 31.823 0.000 0.000 0.658 137 V HN 0.477 nan 8.190 nan 0.000 0.452 138 A N 0.493 123.275 122.820 -0.062 0.000 1.877 138 A HA -0.228 4.093 4.320 0.001 0.000 0.216 138 A C 2.063 179.628 177.584 -0.032 0.000 1.186 138 A CA 2.023 54.041 52.037 -0.032 0.000 0.620 138 A CB -0.699 18.372 19.000 0.119 0.000 0.822 138 A HN 0.580 nan 8.150 nan 0.000 0.443 139 N N 0.565 119.265 118.700 -0.001 0.000 2.149 139 N HA -0.131 4.610 4.740 0.001 0.000 0.188 139 N C 1.809 177.331 175.510 0.021 0.000 1.019 139 N CA 1.626 54.690 53.050 0.023 0.000 0.857 139 N CB -0.587 37.917 38.487 0.029 0.000 0.997 139 N HN 0.491 nan 8.380 nan 0.000 0.426 140 A N 0.748 123.545 122.820 -0.038 0.000 1.969 140 A HA 0.017 4.338 4.320 0.001 0.000 0.218 140 A C 2.316 179.894 177.584 -0.010 0.000 1.169 140 A CA 0.713 52.745 52.037 -0.008 0.000 0.635 140 A CB -0.539 18.476 19.000 0.025 0.000 0.810 140 A HN 0.214 nan 8.150 nan 0.000 0.445 141 L N -1.177 119.912 121.223 -0.223 0.000 2.291 141 L HA -0.057 4.283 4.340 0.001 0.000 0.214 141 L C 2.666 179.556 176.870 0.032 0.000 1.120 141 L CA 0.774 55.422 54.840 -0.319 0.000 0.799 141 L CB -0.166 41.248 42.059 -1.075 0.000 0.925 141 L HN 0.433 nan 8.230 nan 0.000 0.446 142 A N -2.065 120.798 122.820 0.071 0.000 2.238 142 A HA -0.121 4.200 4.320 0.001 0.000 0.210 142 A C 2.044 179.779 177.584 0.251 0.000 1.179 142 A CA 0.135 52.222 52.037 0.083 0.000 0.827 142 A CB -0.680 18.305 19.000 -0.026 0.000 0.856 142 A HN 0.419 nan 8.150 nan 0.000 0.488 143 H N 0.156 119.317 119.070 0.152 0.000 2.421 143 H HA -0.038 4.518 4.556 0.001 0.000 0.298 143 H C 0.588 176.030 175.328 0.190 0.000 1.087 143 H CA 1.310 57.441 56.048 0.139 0.000 1.330 143 H CB 0.301 30.120 29.762 0.095 0.000 1.388 143 H HN 0.153 nan 8.280 nan 0.000 0.526 144 K N 0.601 121.113 120.400 0.187 0.000 2.410 144 K HA 0.039 4.359 4.320 0.001 0.000 0.200 144 K C -0.667 176.062 176.600 0.214 0.000 1.023 144 K CA -0.238 56.098 56.287 0.081 0.000 1.149 144 K CB -0.361 32.194 32.500 0.091 0.000 0.859 144 K HN 0.207 nan 8.250 nan 0.000 0.514 145 Y N 1.579 121.945 120.300 0.109 0.000 2.411 145 Y HA 0.070 4.620 4.550 0.001 0.000 0.333 145 Y C 1.167 177.165 175.900 0.163 0.000 1.186 145 Y CA -0.001 58.182 58.100 0.139 0.000 1.381 145 Y CB 0.457 38.970 38.460 0.090 0.000 1.273 145 Y HN 0.289 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.137 119.070 0.111 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.085 56.048 0.062 0.000 1.023 146 H CB 0.000 29.770 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496