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 3ofo_1_G DATA FIRST_RESID 1 DATA SEQUENCE PRRRVIGQRK ILPDPKFGSE LLAKFVNILM VDGKKSTAES IVYSALETLA DATA SEQUENCE QRSGKSELEA FEVALENVRP TVEVKSRRVG GSTYQVPVEV RPVRRNALAM DATA SEQUENCE RWIVEAARKR GDKSMALRLA NELSDAAENK GTAVKKREDV HRMAEANKAF DATA SEQUENCE A 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 R N 2.041 122.542 120.500 0.002 0.000 2.073 2 R HA -0.019 4.321 4.340 0.000 0.000 0.229 2 R C 2.177 178.478 176.300 0.002 0.000 1.120 2 R CA 2.392 58.493 56.100 0.002 0.000 0.967 2 R CB 0.297 30.598 30.300 0.001 0.000 0.862 2 R HN 0.344 nan 8.270 nan 0.000 0.436 3 R N -2.112 118.389 120.500 0.002 0.000 2.756 3 R HA 0.239 4.579 4.340 0.000 0.000 0.170 3 R C 0.513 176.814 176.300 0.002 0.000 0.800 3 R CA -0.451 55.650 56.100 0.002 0.000 1.052 3 R CB -0.280 30.021 30.300 0.001 0.000 1.437 3 R HN -0.182 nan 8.270 nan 0.000 0.607 4 R N 3.329 123.830 120.500 0.001 0.000 2.853 4 R HA 0.126 4.466 4.340 0.000 0.000 0.238 4 R C -0.159 176.142 176.300 0.001 0.000 1.538 4 R CA -0.094 56.007 56.100 0.001 0.000 1.166 4 R CB -0.665 29.635 30.300 0.001 0.000 1.201 4 R HN 0.327 nan 8.270 nan 0.000 0.606 5 V N 2.754 122.669 119.914 0.002 0.000 3.524 5 V HA 0.073 4.193 4.120 0.000 0.000 0.303 5 V C 1.142 177.236 176.094 0.001 0.000 1.130 5 V CA 0.263 62.564 62.300 0.002 0.000 1.225 5 V CB -0.146 31.679 31.823 0.002 0.000 1.056 5 V HN 0.644 nan 8.190 nan 0.000 0.495 6 I N -1.170 119.401 120.570 0.001 0.000 3.784 6 I HA 0.975 5.145 4.170 0.000 0.000 0.282 6 I C 0.698 176.815 176.117 0.000 0.000 1.135 6 I CA -0.411 60.889 61.300 0.000 0.000 1.237 6 I CB 0.998 38.997 38.000 -0.000 0.000 1.324 6 I HN 0.815 nan 8.210 nan 0.000 0.437 7 G N -0.030 108.769 108.800 -0.001 0.000 2.736 7 G HA2 0.469 4.429 3.960 0.000 0.000 0.152 7 G HA3 0.469 4.429 3.960 0.000 0.000 0.152 7 G C -0.983 173.916 174.900 -0.002 0.000 1.537 7 G CA 0.546 45.646 45.100 -0.001 0.000 0.861 7 G HN 0.926 nan 8.290 nan 0.000 0.736 8 Q N 0.392 120.191 119.800 -0.002 0.000 3.038 8 Q HA 0.102 4.442 4.340 0.000 0.000 0.198 8 Q C -1.043 174.955 176.000 -0.002 0.000 0.992 8 Q CA -0.783 55.018 55.803 -0.003 0.000 1.158 8 Q CB 0.544 29.280 28.738 -0.004 0.000 1.893 8 Q HN 0.801 nan 8.270 nan 0.000 0.561 9 R N 1.927 122.426 120.500 -0.002 0.000 2.679 9 R HA 0.410 4.750 4.340 0.000 0.000 0.268 9 R C -0.960 175.339 176.300 -0.001 0.000 1.044 9 R CA 0.031 56.130 56.100 -0.002 0.000 1.105 9 R CB 0.767 31.066 30.300 -0.002 0.000 0.989 9 R HN 0.591 nan 8.270 nan 0.000 0.447 10 K N 2.009 122.409 120.400 -0.000 0.000 2.245 10 K HA 0.565 4.885 4.320 0.000 0.000 0.234 10 K C -0.249 176.352 176.600 0.002 0.000 1.021 10 K CA -0.918 55.369 56.287 0.000 0.000 0.898 10 K CB 1.440 33.941 32.500 0.001 0.000 1.163 10 K HN 0.694 nan 8.250 nan 0.000 0.459 11 I N -1.822 118.750 120.570 0.004 0.000 2.865 11 I HA 0.379 4.549 4.170 0.000 0.000 0.302 11 I C -0.635 175.488 176.117 0.010 0.000 1.140 11 I CA -1.460 59.844 61.300 0.006 0.000 1.021 11 I CB 1.203 39.207 38.000 0.007 0.000 1.233 11 I HN 0.174 nan 8.210 nan 0.000 0.427 12 L N 3.014 124.245 121.223 0.014 0.000 2.503 12 L HA 0.196 4.536 4.340 0.000 0.000 0.287 12 L C -1.788 175.097 176.870 0.024 0.000 1.252 12 L CA -0.786 54.065 54.840 0.019 0.000 0.835 12 L CB -1.259 40.813 42.059 0.022 0.000 1.099 12 L HN 0.568 nan 8.230 nan 0.000 0.516 13 P HA 0.032 nan 4.420 nan 0.000 0.293 13 P C -0.596 176.743 177.300 0.065 0.000 1.298 13 P CA -0.506 62.617 63.100 0.038 0.000 0.757 13 P CB 0.411 32.134 31.700 0.039 0.000 1.262 14 D N 0.052 120.509 120.400 0.094 0.000 2.383 14 D HA 0.051 4.691 4.640 0.000 0.000 0.252 14 D C -1.246 175.163 176.300 0.183 0.000 1.166 14 D CA -2.141 51.960 54.000 0.168 0.000 0.879 14 D CB 0.305 41.242 40.800 0.229 0.000 1.164 14 D HN 0.103 nan 8.370 nan 0.000 0.462 15 P HA -0.145 nan 4.420 nan 0.000 0.219 15 P C 0.626 177.973 177.300 0.079 0.000 1.146 15 P CA 1.140 64.315 63.100 0.126 0.000 0.808 15 P CB 0.339 32.125 31.700 0.144 0.000 0.779 16 K N -2.937 117.535 120.400 0.120 0.000 2.478 16 K HA 0.231 4.551 4.320 0.000 0.000 0.205 16 K C 0.378 176.851 176.600 -0.212 0.000 1.033 16 K CA -0.169 56.044 56.287 -0.123 0.000 1.091 16 K CB 0.396 32.621 32.500 -0.459 0.000 0.844 16 K HN -0.094 nan 8.250 nan 0.000 0.507 17 F N -1.929 118.008 119.950 -0.022 0.000 1.832 17 F HA 0.269 4.796 4.527 0.000 0.000 0.236 17 F C 1.210 177.001 175.800 -0.015 0.000 1.180 17 F CA 0.417 58.408 58.000 -0.015 0.000 1.297 17 F CB 1.358 40.368 39.000 0.016 0.000 1.748 17 F HN 0.018 nan 8.300 nan 0.000 0.453 18 G N 0.437 109.363 108.800 0.210 0.000 2.200 18 G HA2 -0.048 3.912 3.960 0.000 0.000 0.145 18 G HA3 -0.048 3.912 3.960 0.000 0.000 0.145 18 G C -0.109 174.831 174.900 0.067 0.000 1.021 18 G CA 0.066 45.226 45.100 0.100 0.000 0.720 18 G HN 0.467 nan 8.290 nan 0.000 0.494 19 S N -0.519 115.219 115.700 0.064 0.000 2.616 19 S HA 0.606 5.076 4.470 0.000 0.000 0.277 19 S C 1.229 175.816 174.600 -0.023 0.000 1.234 19 S CA 0.115 58.306 58.200 -0.016 0.000 1.028 19 S CB 1.553 64.687 63.200 -0.111 0.000 0.988 19 S HN 0.185 nan 8.310 nan 0.000 0.522 20 E N 2.308 122.486 120.200 -0.038 0.000 2.060 20 E HA -0.014 4.336 4.350 0.000 0.000 0.189 20 E C 1.888 178.461 176.600 -0.044 0.000 0.974 20 E CA 0.456 56.840 56.400 -0.027 0.000 0.808 20 E CB -0.238 29.449 29.700 -0.021 0.000 0.768 20 E HN 0.667 nan 8.360 nan 0.000 0.453 21 L N 1.044 122.211 121.223 -0.093 0.000 1.963 21 L HA -0.258 4.082 4.340 0.000 0.000 0.220 21 L C 2.720 179.530 176.870 -0.101 0.000 1.076 21 L CA 1.387 56.156 54.840 -0.119 0.000 0.772 21 L CB -0.482 41.430 42.059 -0.245 0.000 0.892 21 L HN 0.199 nan 8.230 nan 0.000 0.435 22 L N -0.965 120.113 121.223 -0.241 0.000 2.083 22 L HA -0.218 4.122 4.340 0.000 0.000 0.209 22 L C 2.740 179.653 176.870 0.071 0.000 1.083 22 L CA 1.216 55.983 54.840 -0.121 0.000 0.752 22 L CB -0.356 41.520 42.059 -0.306 0.000 0.899 22 L HN 0.320 nan 8.230 nan 0.000 0.433 23 A N 0.256 123.087 122.820 0.018 0.000 1.892 23 A HA -0.282 4.038 4.320 0.000 0.000 0.218 23 A C 2.167 179.777 177.584 0.043 0.000 1.188 23 A CA 2.094 54.152 52.037 0.035 0.000 0.631 23 A CB -0.444 18.572 19.000 0.027 0.000 0.822 23 A HN 0.425 nan 8.150 nan 0.000 0.447 24 K N -1.823 118.609 120.400 0.053 0.000 2.360 24 K HA -0.076 4.244 4.320 0.000 0.000 0.201 24 K C 1.561 178.233 176.600 0.119 0.000 1.046 24 K CA 1.341 57.665 56.287 0.061 0.000 0.945 24 K CB -0.226 32.305 32.500 0.051 0.000 0.750 24 K HN 0.562 nan 8.250 nan 0.000 0.464 25 F N 1.004 120.954 119.950 0.001 0.000 2.317 25 F HA -0.086 4.441 4.527 -0.000 0.000 0.293 25 F C 1.764 177.562 175.800 -0.004 0.000 1.085 25 F CA 0.319 58.341 58.000 0.036 0.000 1.390 25 F CB -0.095 39.003 39.000 0.163 0.000 1.077 25 F HN -0.209 nan 8.300 nan 0.000 0.517 26 V N -0.270 119.572 119.914 -0.121 0.000 2.270 26 V HA -0.240 3.880 4.120 0.000 0.000 0.245 26 V C 2.215 178.190 176.094 -0.199 0.000 1.043 26 V CA 2.057 64.216 62.300 -0.236 0.000 1.014 26 V CB -1.405 30.340 31.823 -0.130 0.000 0.645 26 V HN 0.313 nan 8.190 nan 0.000 0.447 27 N N 0.970 119.605 118.700 -0.108 0.000 2.021 27 N HA -0.201 4.539 4.740 0.000 0.000 0.198 27 N C 1.942 177.383 175.510 -0.115 0.000 1.041 27 N CA 2.280 55.279 53.050 -0.085 0.000 0.862 27 N CB -0.494 37.967 38.487 -0.044 0.000 1.048 27 N HN 0.392 nan 8.380 nan 0.000 0.427 28 I N 1.475 121.971 120.570 -0.123 0.000 2.182 28 I HA -0.273 3.897 4.170 0.000 0.000 0.248 28 I C 2.396 178.401 176.117 -0.187 0.000 1.073 28 I CA 1.144 62.364 61.300 -0.133 0.000 1.335 28 I CB -0.895 37.038 38.000 -0.112 0.000 1.031 28 I HN 0.210 nan 8.210 nan 0.000 0.420 29 L N -0.690 120.355 121.223 -0.296 0.000 2.249 29 L HA 0.022 4.362 4.340 0.000 0.000 0.207 29 L C 1.664 178.434 176.870 -0.166 0.000 1.090 29 L CA 0.273 54.954 54.840 -0.265 0.000 0.802 29 L CB 0.157 41.983 42.059 -0.388 0.000 0.947 29 L HN 0.123 nan 8.230 nan 0.000 0.453 30 M N 0.565 120.075 119.600 -0.149 0.000 2.224 30 M HA 0.109 4.589 4.480 0.000 0.000 0.297 30 M C -0.640 175.617 176.300 -0.072 0.000 1.047 30 M CA 0.783 56.023 55.300 -0.099 0.000 1.125 30 M CB 0.710 33.262 32.600 -0.080 0.000 1.413 30 M HN 0.071 nan 8.290 nan 0.000 0.431 31 V N 2.461 122.343 119.914 -0.054 0.000 3.167 31 V HA 0.243 4.363 4.120 0.000 0.000 0.293 31 V C -1.259 174.818 176.094 -0.029 0.000 1.379 31 V CA -0.273 62.004 62.300 -0.040 0.000 1.019 31 V CB 2.075 33.875 31.823 -0.039 0.000 1.115 31 V HN 1.025 nan 8.190 nan 0.000 0.442 32 D N 3.521 123.908 120.400 -0.023 0.000 2.882 32 D HA -0.161 4.479 4.640 0.000 0.000 0.229 32 D C 1.029 177.319 176.300 -0.016 0.000 1.167 32 D CA 2.426 56.416 54.000 -0.017 0.000 0.759 32 D CB -1.384 39.407 40.800 -0.015 0.000 1.088 32 D HN 2.063 nan 8.370 nan 0.000 0.425 33 G N -0.124 108.665 108.800 -0.019 0.000 2.221 33 G HA2 -0.391 3.569 3.960 0.000 0.000 0.265 33 G HA3 -0.391 3.569 3.960 0.000 0.000 0.265 33 G C 0.234 175.125 174.900 -0.015 0.000 1.041 33 G CA 0.536 45.626 45.100 -0.016 0.000 0.807 33 G HN 0.478 nan 8.290 nan 0.000 0.502 34 K N -0.132 120.256 120.400 -0.020 0.000 2.457 34 K HA 0.293 4.613 4.320 0.000 0.000 0.226 34 K C 1.513 178.099 176.600 -0.023 0.000 1.114 34 K CA -0.425 55.851 56.287 -0.018 0.000 1.089 34 K CB 0.549 33.038 32.500 -0.019 0.000 1.739 34 K HN 0.266 nan 8.250 nan 0.000 0.473 35 K N 0.156 120.546 120.400 -0.018 0.000 2.103 35 K HA -0.084 4.236 4.320 0.000 0.000 0.204 35 K C 1.561 178.157 176.600 -0.007 0.000 1.052 35 K CA 1.128 57.404 56.287 -0.019 0.000 0.945 35 K CB 0.218 32.713 32.500 -0.008 0.000 0.722 35 K HN 0.206 nan 8.250 nan 0.000 0.443 36 S N -0.037 115.666 115.700 0.005 0.000 2.372 36 S HA -0.202 4.268 4.470 0.000 0.000 0.227 36 S C 1.996 176.606 174.600 0.016 0.000 1.044 36 S CA 2.231 60.443 58.200 0.019 0.000 1.050 36 S CB -0.454 62.757 63.200 0.017 0.000 0.901 36 S HN 0.654 nan 8.310 nan 0.000 0.447 37 T N -0.102 114.452 114.554 -0.000 0.000 3.067 37 T HA 0.331 4.681 4.350 0.000 0.000 0.257 37 T C 1.731 176.413 174.700 -0.030 0.000 1.105 37 T CA 0.896 62.993 62.100 -0.005 0.000 1.104 37 T CB -0.182 68.681 68.868 -0.008 0.000 0.925 37 T HN 0.284 nan 8.240 nan 0.000 0.498 38 A N 2.783 125.574 122.820 -0.049 0.000 1.873 38 A HA -0.074 4.246 4.320 0.000 0.000 0.215 38 A C 2.284 179.785 177.584 -0.137 0.000 1.186 38 A CA 1.609 53.590 52.037 -0.093 0.000 0.616 38 A CB -0.644 18.297 19.000 -0.099 0.000 0.823 38 A HN 0.838 nan 8.150 nan 0.000 0.442 39 E N -0.287 119.840 120.200 -0.122 0.000 2.347 39 E HA -0.060 4.290 4.350 0.000 0.000 0.196 39 E C 1.762 178.257 176.600 -0.175 0.000 1.008 39 E CA 1.154 57.410 56.400 -0.241 0.000 0.852 39 E CB -0.313 29.353 29.700 -0.056 0.000 0.783 39 E HN 0.446 nan 8.360 nan 0.000 0.505 40 S N 1.246 116.936 115.700 -0.016 0.000 2.387 40 S HA 0.010 4.480 4.470 0.000 0.000 0.226 40 S C 1.927 176.541 174.600 0.024 0.000 1.026 40 S CA 0.823 59.059 58.200 0.060 0.000 0.972 40 S CB -0.137 63.094 63.200 0.051 0.000 0.814 40 S HN 0.324 nan 8.310 nan 0.000 0.477 41 I N 0.691 121.238 120.570 -0.039 0.000 3.419 41 I HA 0.039 4.209 4.170 0.000 0.000 0.286 41 I C 1.637 177.719 176.117 -0.057 0.000 1.268 41 I CA 0.185 61.465 61.300 -0.032 0.000 1.414 41 I CB -0.279 37.694 38.000 -0.044 0.000 1.074 41 I HN 0.100 nan 8.210 nan 0.000 0.457 42 V N 0.769 120.585 119.914 -0.164 0.000 2.249 42 V HA -0.245 3.875 4.120 0.000 0.000 0.239 42 V C 2.275 178.326 176.094 -0.071 0.000 1.038 42 V CA 1.874 64.059 62.300 -0.191 0.000 1.005 42 V CB -0.836 30.722 31.823 -0.442 0.000 0.646 42 V HN 0.226 nan 8.190 nan 0.000 0.455 43 Y N 0.497 120.879 120.300 0.136 0.000 2.224 43 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 43 Y C 2.927 178.905 175.900 0.130 0.000 1.146 43 Y CA 1.313 59.514 58.100 0.168 0.000 1.182 43 Y CB -1.252 37.329 38.460 0.202 0.000 0.983 43 Y HN 0.226 nan 8.280 nan 0.000 0.524 44 S N -0.279 115.557 115.700 0.228 0.000 2.465 44 S HA -0.145 4.325 4.470 0.000 0.000 0.241 44 S C 2.008 176.678 174.600 0.117 0.000 1.000 44 S CA 1.030 59.321 58.200 0.153 0.000 0.964 44 S CB -0.378 62.886 63.200 0.108 0.000 0.763 44 S HN 0.474 nan 8.310 nan 0.000 0.512 45 A N 0.194 123.083 122.820 0.114 0.000 1.993 45 A HA 0.401 4.721 4.320 0.000 0.000 0.207 45 A C 1.627 179.279 177.584 0.114 0.000 1.224 45 A CA 0.138 52.232 52.037 0.095 0.000 0.749 45 A CB -0.518 18.529 19.000 0.078 0.000 0.884 45 A HN 0.482 nan 8.150 nan 0.000 0.467 46 L N -0.007 121.308 121.223 0.153 0.000 2.633 46 L HA 0.052 4.392 4.340 0.000 0.000 0.235 46 L C 1.591 178.573 176.870 0.185 0.000 1.163 46 L CA 1.538 56.481 54.840 0.172 0.000 0.859 46 L CB -0.276 41.908 42.059 0.209 0.000 0.973 46 L HN 0.471 nan 8.230 nan 0.000 0.451 47 E N -1.632 118.668 120.200 0.167 0.000 2.175 47 E HA -0.048 4.302 4.350 0.000 0.000 0.195 47 E C 2.084 178.744 176.600 0.100 0.000 0.934 47 E CA 1.063 57.550 56.400 0.144 0.000 0.870 47 E CB 0.083 29.869 29.700 0.142 0.000 0.838 47 E HN 0.476 nan 8.360 nan 0.000 0.474 48 T N -0.196 114.409 114.554 0.086 0.000 3.072 48 T HA -0.044 4.306 4.350 0.000 0.000 0.266 48 T C 1.663 176.398 174.700 0.058 0.000 1.127 48 T CA 0.451 62.589 62.100 0.063 0.000 1.107 48 T CB 0.024 68.924 68.868 0.054 0.000 0.910 48 T HN 0.055 nan 8.240 nan 0.000 0.513 49 L N 0.766 122.031 121.223 0.069 0.000 2.202 49 L HA 0.405 4.745 4.340 0.000 0.000 0.205 49 L C 2.750 179.658 176.870 0.063 0.000 1.083 49 L CA 1.670 56.545 54.840 0.059 0.000 0.790 49 L CB -1.453 40.642 42.059 0.061 0.000 0.942 49 L HN 0.393 nan 8.230 nan 0.000 0.452 50 A N -0.478 122.391 122.820 0.083 0.000 1.858 50 A HA -0.257 4.063 4.320 0.000 0.000 0.216 50 A C 2.219 179.839 177.584 0.060 0.000 1.190 50 A CA 1.770 53.856 52.037 0.082 0.000 0.617 50 A CB -0.594 18.469 19.000 0.106 0.000 0.827 50 A HN 0.571 nan 8.150 nan 0.000 0.443 51 Q N -0.577 119.256 119.800 0.055 0.000 1.990 51 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 51 Q C 2.219 178.240 176.000 0.035 0.000 0.980 51 Q CA 1.437 57.265 55.803 0.042 0.000 0.832 51 Q CB -0.217 28.545 28.738 0.039 0.000 0.897 51 Q HN 0.614 nan 8.270 nan 0.000 0.427 52 R N 0.345 120.866 120.500 0.035 0.000 2.397 52 R HA -0.087 4.253 4.340 0.000 0.000 0.213 52 R C 1.470 177.785 176.300 0.025 0.000 1.102 52 R CA 1.282 57.399 56.100 0.028 0.000 1.040 52 R CB 0.068 30.384 30.300 0.027 0.000 0.844 52 R HN 0.336 nan 8.270 nan 0.000 0.478 53 S N -3.617 112.100 115.700 0.028 0.000 2.663 53 S HA 0.192 4.662 4.470 0.000 0.000 0.247 53 S C 1.477 176.092 174.600 0.025 0.000 1.074 53 S CA 0.274 58.489 58.200 0.025 0.000 0.955 53 S CB 0.702 63.918 63.200 0.027 0.000 0.901 53 S HN 0.360 nan 8.310 nan 0.000 0.505 54 G N 2.566 111.383 108.800 0.029 0.000 2.322 54 G HA2 -0.320 3.640 3.960 0.000 0.000 0.264 54 G HA3 -0.320 3.640 3.960 0.000 0.000 0.264 54 G C 0.262 175.179 174.900 0.029 0.000 0.992 54 G CA 0.747 45.864 45.100 0.028 0.000 0.624 54 G HN 0.510 nan 8.290 nan 0.000 0.543 55 K N 1.608 122.026 120.400 0.030 0.000 2.034 55 K HA 0.342 4.662 4.320 0.000 0.000 0.225 55 K C 1.163 177.786 176.600 0.040 0.000 1.190 55 K CA 0.809 57.114 56.287 0.030 0.000 1.152 55 K CB -0.034 32.482 32.500 0.027 0.000 1.300 55 K HN 0.662 nan 8.250 nan 0.000 0.268 56 S N 1.128 116.852 115.700 0.039 0.000 3.416 56 S HA -0.339 4.131 4.470 0.000 0.000 0.627 56 S C 1.134 175.775 174.600 0.069 0.000 2.746 56 S CA 2.025 60.254 58.200 0.048 0.000 3.896 56 S CB -0.323 62.904 63.200 0.045 0.000 0.264 56 S HN 0.837 nan 8.310 nan 0.000 1.229 57 E N -0.964 119.289 120.200 0.088 0.000 3.027 57 E HA 0.338 4.688 4.350 0.000 0.000 0.221 57 E C 1.843 178.521 176.600 0.129 0.000 1.070 57 E CA 0.744 57.221 56.400 0.129 0.000 1.705 57 E CB -0.960 28.847 29.700 0.179 0.000 1.998 57 E HN 0.480 nan 8.360 nan 0.000 0.976 58 L N 1.564 122.858 121.223 0.118 0.000 1.990 58 L HA -0.128 4.212 4.340 0.000 0.000 0.213 58 L C 1.519 178.417 176.870 0.046 0.000 1.072 58 L CA 2.231 57.117 54.840 0.077 0.000 0.755 58 L CB -0.723 41.375 42.059 0.065 0.000 0.889 58 L HN 0.302 nan 8.230 nan 0.000 0.432 59 E N 0.076 120.309 120.200 0.056 0.000 2.370 59 E HA 0.269 4.619 4.350 0.000 0.000 0.194 59 E C 1.371 178.010 176.600 0.065 0.000 1.057 59 E CA 0.404 56.838 56.400 0.056 0.000 1.011 59 E CB 0.371 30.095 29.700 0.039 0.000 1.132 59 E HN 0.372 nan 8.360 nan 0.000 0.450 60 A N 1.108 123.978 122.820 0.082 0.000 1.871 60 A HA -0.002 4.318 4.320 0.000 0.000 0.211 60 A C 1.754 179.382 177.584 0.073 0.000 1.207 60 A CA 0.303 52.381 52.037 0.068 0.000 0.620 60 A CB -0.561 18.483 19.000 0.072 0.000 0.860 60 A HN 0.361 nan 8.150 nan 0.000 0.450 61 F N 1.201 121.100 119.950 -0.086 0.000 2.069 61 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 61 F C 2.272 177.990 175.800 -0.137 0.000 1.113 61 F CA 2.264 60.171 58.000 -0.155 0.000 1.214 61 F CB -0.249 38.620 39.000 -0.219 0.000 0.978 61 F HN 0.287 nan 8.300 nan 0.000 0.474 62 E N 0.644 121.044 120.200 0.332 0.000 2.013 62 E HA -0.190 4.160 4.350 0.000 0.000 0.202 62 E C 2.397 179.047 176.600 0.084 0.000 1.018 62 E CA 2.024 58.548 56.400 0.208 0.000 0.834 62 E CB -0.906 28.850 29.700 0.095 0.000 0.770 62 E HN 0.284 nan 8.360 nan 0.000 0.459 63 V N 1.568 121.511 119.914 0.048 0.000 2.252 63 V HA -0.306 3.814 4.120 0.000 0.000 0.249 63 V C 2.600 178.690 176.094 -0.008 0.000 1.056 63 V CA 2.261 64.573 62.300 0.019 0.000 1.022 63 V CB -1.050 30.783 31.823 0.016 0.000 0.641 63 V HN 0.428 nan 8.190 nan 0.000 0.445 64 A N -0.666 122.134 122.820 -0.034 0.000 2.070 64 A HA -0.167 4.153 4.320 0.000 0.000 0.220 64 A C 2.104 179.620 177.584 -0.113 0.000 1.159 64 A CA 1.853 53.846 52.037 -0.073 0.000 0.656 64 A CB -0.482 18.457 19.000 -0.103 0.000 0.800 64 A HN 0.490 nan 8.150 nan 0.000 0.453 65 L N -0.402 120.741 121.223 -0.134 0.000 2.313 65 L HA 0.049 4.389 4.340 0.000 0.000 0.214 65 L C 1.907 178.752 176.870 -0.042 0.000 1.119 65 L CA 1.988 56.737 54.840 -0.152 0.000 0.809 65 L CB -0.286 41.707 42.059 -0.109 0.000 0.933 65 L HN 0.529 nan 8.230 nan 0.000 0.449 66 E N -1.176 119.019 120.200 -0.009 0.000 2.482 66 E HA -0.114 4.236 4.350 0.000 0.000 0.196 66 E C 1.308 177.922 176.600 0.024 0.000 1.047 66 E CA 0.189 56.598 56.400 0.015 0.000 0.869 66 E CB 0.124 29.834 29.700 0.018 0.000 0.836 66 E HN 0.568 nan 8.360 nan 0.000 0.520 67 N N -0.381 118.328 118.700 0.014 0.000 2.368 67 N HA -0.069 4.671 4.740 0.000 0.000 0.176 67 N C 1.640 177.193 175.510 0.070 0.000 1.021 67 N CA 0.814 53.882 53.050 0.029 0.000 0.888 67 N CB 0.533 39.026 38.487 0.009 0.000 0.995 67 N HN 0.075 nan 8.380 nan 0.000 0.437 68 V N 0.745 120.707 119.914 0.080 0.000 2.951 68 V HA 0.039 4.159 4.120 0.000 0.000 0.255 68 V C 1.058 177.288 176.094 0.227 0.000 1.088 68 V CA 0.086 62.494 62.300 0.180 0.000 1.109 68 V CB -0.511 31.413 31.823 0.167 0.000 0.724 68 V HN 0.076 nan 8.190 nan 0.000 0.471 69 R N 2.768 123.342 120.500 0.124 0.000 2.614 69 R HA -0.000 4.340 4.340 0.000 0.000 0.335 69 R C -2.217 174.202 176.300 0.198 0.000 0.859 69 R CA -0.506 55.660 56.100 0.111 0.000 1.123 69 R CB -0.263 30.079 30.300 0.070 0.000 0.887 69 R HN 0.354 nan 8.270 nan 0.000 0.407 70 P HA 0.182 nan 4.420 nan 0.000 0.284 70 P C -0.549 176.838 177.300 0.145 0.000 1.258 70 P CA -0.470 62.761 63.100 0.218 0.000 0.824 70 P CB 2.029 33.886 31.700 0.261 0.000 1.038 71 T N 0.026 114.676 114.554 0.160 0.000 3.087 71 T HA 0.147 4.497 4.350 0.000 0.000 0.237 71 T C 0.761 175.497 174.700 0.059 0.000 0.990 71 T CA 0.656 62.842 62.100 0.143 0.000 1.160 71 T CB -0.041 68.966 68.868 0.232 0.000 0.923 71 T HN 0.421 nan 8.240 nan 0.000 0.442 72 V N 1.103 121.017 119.914 -0.001 0.000 2.960 72 V HA 0.871 4.991 4.120 0.000 0.000 0.315 72 V C -0.752 175.292 176.094 -0.083 0.000 1.087 72 V CA -1.135 61.155 62.300 -0.016 0.000 0.982 72 V CB 2.093 33.933 31.823 0.028 0.000 1.039 72 V HN 0.617 nan 8.190 nan 0.000 0.437 73 E N 1.682 121.863 120.200 -0.032 0.000 2.419 73 E HA 0.824 5.174 4.350 0.000 0.000 0.222 73 E C -1.150 175.438 176.600 -0.020 0.000 0.826 73 E CA -0.917 55.465 56.400 -0.031 0.000 0.903 73 E CB 2.080 31.789 29.700 0.015 0.000 1.838 73 E HN 0.967 nan 8.360 nan 0.000 0.403 74 V N -1.807 118.096 119.914 -0.018 0.000 2.864 74 V HA 0.709 4.829 4.120 0.000 0.000 0.314 74 V C -0.830 175.255 176.094 -0.015 0.000 1.073 74 V CA -0.984 61.300 62.300 -0.027 0.000 0.956 74 V CB 1.535 33.326 31.823 -0.052 0.000 1.023 74 V HN 0.764 nan 8.190 nan 0.000 0.435 75 K N 1.778 122.167 120.400 -0.018 0.000 2.502 75 K HA 0.533 4.853 4.320 0.000 0.000 0.254 75 K C -0.540 176.050 176.600 -0.016 0.000 0.947 75 K CA -0.274 56.009 56.287 -0.007 0.000 0.834 75 K CB 1.765 34.269 32.500 0.007 0.000 1.112 75 K HN 0.868 nan 8.250 nan 0.000 0.427 76 S N 4.596 120.286 115.700 -0.016 0.000 2.466 76 S HA 0.109 4.579 4.470 0.000 0.000 0.286 76 S C 0.977 175.578 174.600 0.002 0.000 1.221 76 S CA -0.616 57.573 58.200 -0.018 0.000 1.091 76 S CB 0.810 64.001 63.200 -0.015 0.000 0.956 76 S HN 0.581 nan 8.310 nan 0.000 0.501 77 R N 2.253 122.762 120.500 0.014 0.000 2.065 77 R HA 0.151 4.491 4.340 0.000 0.000 0.224 77 R C 0.149 176.465 176.300 0.026 0.000 1.161 77 R CA 0.534 56.657 56.100 0.039 0.000 0.923 77 R CB -0.260 30.096 30.300 0.093 0.000 0.822 77 R HN 0.494 nan 8.270 nan 0.000 0.437 78 R N 0.077 120.597 120.500 0.033 0.000 3.096 78 R HA -0.105 4.235 4.340 0.000 0.000 0.261 78 R C 0.609 176.900 176.300 -0.015 0.000 0.988 78 R CA 0.287 56.395 56.100 0.012 0.000 0.661 78 R CB -2.209 28.094 30.300 0.006 0.000 1.274 78 R HN 0.175 nan 8.270 nan 0.000 0.416 79 V N -0.513 119.372 119.914 -0.048 0.000 2.418 79 V HA 0.123 4.243 4.120 0.000 0.000 0.208 79 V C 1.660 177.690 176.094 -0.108 0.000 1.093 79 V CA 1.601 63.845 62.300 -0.093 0.000 1.139 79 V CB -0.161 31.562 31.823 -0.166 0.000 0.720 79 V HN 0.562 nan 8.190 nan 0.000 0.483 80 G N -0.910 107.782 108.800 -0.179 0.000 2.741 80 G HA2 0.463 4.423 3.960 0.000 0.000 0.336 80 G HA3 0.463 4.423 3.960 0.000 0.000 0.336 80 G C 0.959 175.800 174.900 -0.098 0.000 1.022 80 G CA 0.416 45.438 45.100 -0.130 0.000 1.193 80 G HN 1.200 nan 8.290 nan 0.000 0.455 81 G N 1.521 110.291 108.800 -0.051 0.000 2.238 81 G HA2 -0.302 3.658 3.960 0.000 0.000 0.270 81 G HA3 -0.302 3.658 3.960 0.000 0.000 0.270 81 G C 0.664 175.567 174.900 0.005 0.000 0.977 81 G CA 0.827 45.916 45.100 -0.018 0.000 0.639 81 G HN 1.087 nan 8.290 nan 0.000 0.544 82 S N -0.790 114.903 115.700 -0.012 0.000 2.501 82 S HA 0.597 5.067 4.470 0.000 0.000 0.301 82 S C 0.869 175.529 174.600 0.100 0.000 1.096 82 S CA 0.088 58.341 58.200 0.087 0.000 1.063 82 S CB 1.984 65.286 63.200 0.170 0.000 1.042 82 S HN 0.186 nan 8.310 nan 0.000 0.494 83 T N 1.225 115.858 114.554 0.131 0.000 3.113 83 T HA 0.062 4.412 4.350 0.000 0.000 0.256 83 T C 0.086 174.861 174.700 0.124 0.000 1.131 83 T CA 0.116 62.267 62.100 0.084 0.000 1.074 83 T CB -0.637 68.248 68.868 0.028 0.000 0.944 83 T HN 0.688 nan 8.240 nan 0.000 0.516 84 Y N 1.986 122.264 120.300 -0.037 0.000 2.915 84 Y HA -0.262 4.288 4.550 -0.000 0.000 0.223 84 Y C 0.963 176.670 175.900 -0.322 0.000 1.055 84 Y CA -0.450 57.616 58.100 -0.057 0.000 0.930 84 Y CB -1.346 37.220 38.460 0.175 0.000 1.091 84 Y HN 0.319 nan 8.280 nan 0.000 0.517 85 Q N 1.043 120.631 119.800 -0.353 0.000 2.257 85 Q HA 0.278 4.618 4.340 0.000 0.000 0.273 85 Q C -0.713 175.033 176.000 -0.423 0.000 1.153 85 Q CA -0.251 55.372 55.803 -0.299 0.000 0.922 85 Q CB 0.442 29.046 28.738 -0.224 0.000 1.242 85 Q HN 0.262 nan 8.270 nan 0.000 0.409 86 V N 8.611 128.412 119.914 -0.189 0.000 2.439 86 V HA 0.411 4.531 4.120 0.000 0.000 0.282 86 V C -1.893 174.181 176.094 -0.035 0.000 1.039 86 V CA -1.680 60.574 62.300 -0.076 0.000 0.913 86 V CB 1.353 33.223 31.823 0.080 0.000 0.983 86 V HN 0.861 nan 8.190 nan 0.000 0.460 87 P HA 0.317 nan 4.420 nan 0.000 0.277 87 P C -0.909 176.406 177.300 0.024 0.000 1.240 87 P CA 0.040 63.142 63.100 0.004 0.000 0.798 87 P CB 2.184 33.897 31.700 0.023 0.000 0.979 88 V N 1.521 121.446 119.914 0.017 0.000 3.078 88 V HA 0.375 4.495 4.120 0.000 0.000 0.311 88 V C -1.271 174.836 176.094 0.022 0.000 1.138 88 V CA -0.904 61.410 62.300 0.024 0.000 1.007 88 V CB 2.386 34.221 31.823 0.021 0.000 1.045 88 V HN 0.344 nan 8.190 nan 0.000 0.432 89 E N 2.939 123.154 120.200 0.026 0.000 2.044 89 E HA 0.419 4.769 4.350 0.000 0.000 0.282 89 E C -0.220 176.393 176.600 0.022 0.000 1.031 89 E CA -0.096 56.321 56.400 0.028 0.000 0.824 89 E CB 1.373 31.092 29.700 0.032 0.000 1.076 89 E HN 0.593 nan 8.360 nan 0.000 0.395 90 V N 3.739 123.665 119.914 0.020 0.000 3.332 90 V HA 0.023 4.143 4.120 0.000 0.000 0.305 90 V C 0.395 176.496 176.094 0.013 0.000 1.114 90 V CA 0.165 62.474 62.300 0.014 0.000 1.194 90 V CB 0.618 32.449 31.823 0.012 0.000 1.027 90 V HN 0.655 nan 8.190 nan 0.000 0.492 91 R N 3.899 124.402 120.500 0.005 0.000 2.573 91 R HA 0.377 4.717 4.340 0.000 0.000 0.272 91 R C -2.363 173.937 176.300 0.000 0.000 1.009 91 R CA -1.863 54.239 56.100 0.004 0.000 1.059 91 R CB 0.671 30.972 30.300 0.002 0.000 1.112 91 R HN 0.501 nan 8.270 nan 0.000 0.517 92 P HA -0.017 nan 4.420 nan 0.000 0.231 92 P C 0.030 177.327 177.300 -0.004 0.000 1.756 92 P CA 0.460 63.561 63.100 0.002 0.000 0.990 92 P CB 0.066 31.770 31.700 0.006 0.000 1.973 93 V N -2.017 117.889 119.914 -0.012 0.000 4.316 93 V HA 0.011 4.131 4.120 0.000 0.000 0.159 93 V C 2.078 178.153 176.094 -0.032 0.000 1.431 93 V CA -0.050 62.240 62.300 -0.017 0.000 0.931 93 V CB -0.712 31.103 31.823 -0.012 0.000 1.008 93 V HN 0.145 nan 8.190 nan 0.000 0.601 94 R N 1.138 121.616 120.500 -0.037 0.000 2.152 94 R HA -0.054 4.286 4.340 0.000 0.000 0.232 94 R C 2.279 178.522 176.300 -0.095 0.000 1.117 94 R CA 1.883 57.947 56.100 -0.061 0.000 0.981 94 R CB -0.187 30.084 30.300 -0.048 0.000 0.870 94 R HN 0.622 nan 8.270 nan 0.000 0.451 95 R N 1.235 121.695 120.500 -0.067 0.000 2.171 95 R HA -0.230 4.110 4.340 0.000 0.000 0.232 95 R C 2.100 178.329 176.300 -0.119 0.000 1.116 95 R CA 2.656 58.711 56.100 -0.074 0.000 0.901 95 R CB -0.463 29.823 30.300 -0.023 0.000 0.850 95 R HN 0.481 nan 8.270 nan 0.000 0.431 96 N N 0.707 119.364 118.700 -0.072 0.000 2.061 96 N HA -0.225 4.515 4.740 0.000 0.000 0.193 96 N C 1.728 177.174 175.510 -0.107 0.000 1.030 96 N CA 1.747 54.758 53.050 -0.065 0.000 0.856 96 N CB -0.952 37.531 38.487 -0.007 0.000 1.023 96 N HN 0.396 nan 8.380 nan 0.000 0.424 97 A N 1.991 124.751 122.820 -0.101 0.000 1.881 97 A HA -0.164 4.156 4.320 0.000 0.000 0.219 97 A C 2.601 180.045 177.584 -0.234 0.000 1.215 97 A CA 1.829 53.799 52.037 -0.112 0.000 0.648 97 A CB -1.155 17.789 19.000 -0.094 0.000 0.832 97 A HN 0.302 nan 8.150 nan 0.000 0.455 98 L N -1.097 119.890 121.223 -0.393 0.000 1.970 98 L HA -0.239 4.101 4.340 0.000 0.000 0.212 98 L C 3.172 179.449 176.870 -0.990 0.000 1.071 98 L CA 1.314 55.657 54.840 -0.828 0.000 0.751 98 L CB -0.686 40.733 42.059 -1.067 0.000 0.889 98 L HN 0.495 nan 8.230 nan 0.000 0.432 99 A N 0.184 122.603 122.820 -0.669 0.000 1.881 99 A HA -0.335 3.985 4.320 0.000 0.000 0.219 99 A C 2.277 179.739 177.584 -0.203 0.000 1.215 99 A CA 2.659 54.496 52.037 -0.332 0.000 0.648 99 A CB -0.760 18.149 19.000 -0.151 0.000 0.832 99 A HN 0.454 nan 8.150 nan 0.000 0.455 100 M N -1.576 117.935 119.600 -0.150 0.000 2.144 100 M HA -0.202 4.278 4.480 0.000 0.000 0.260 100 M C 2.392 178.749 176.300 0.096 0.000 1.067 100 M CA 2.150 57.455 55.300 0.007 0.000 1.095 100 M CB -0.540 32.180 32.600 0.200 0.000 1.365 100 M HN 0.552 nan 8.290 nan 0.000 0.406 101 R N 0.344 120.791 120.500 -0.088 0.000 2.055 101 R HA -0.136 4.204 4.340 0.000 0.000 0.228 101 R C 1.993 178.322 176.300 0.048 0.000 1.143 101 R CA 1.615 57.671 56.100 -0.072 0.000 0.945 101 R CB -0.165 30.012 30.300 -0.204 0.000 0.841 101 R HN 0.404 nan 8.270 nan 0.000 0.429 102 W N 0.833 122.148 121.300 0.025 0.000 2.424 102 W HA -0.121 4.539 4.660 -0.000 0.000 0.264 102 W C 1.777 178.302 176.519 0.010 0.000 1.229 102 W CA 0.471 57.821 57.345 0.009 0.000 1.208 102 W CB -0.530 28.929 29.460 -0.002 0.000 1.127 102 W HN 0.254 nan 8.180 nan 0.000 0.588 103 I N -0.763 119.924 120.570 0.194 0.000 2.339 103 I HA -0.208 3.962 4.170 0.000 0.000 0.245 103 I C 2.133 178.333 176.117 0.139 0.000 1.096 103 I CA 0.820 62.195 61.300 0.125 0.000 1.408 103 I CB -0.721 37.297 38.000 0.031 0.000 1.092 103 I HN -0.308 nan 8.210 nan 0.000 0.423 104 V N 0.782 120.794 119.914 0.162 0.000 2.379 104 V HA -0.226 3.894 4.120 0.000 0.000 0.245 104 V C 2.430 178.553 176.094 0.048 0.000 1.044 104 V CA 1.888 64.234 62.300 0.076 0.000 1.036 104 V CB -0.827 30.975 31.823 -0.034 0.000 0.664 104 V HN 0.508 nan 8.190 nan 0.000 0.453 105 E N 1.169 121.415 120.200 0.077 0.000 2.153 105 E HA -0.210 4.140 4.350 0.000 0.000 0.194 105 E C 2.059 178.700 176.600 0.068 0.000 0.988 105 E CA 1.507 57.952 56.400 0.075 0.000 0.811 105 E CB -0.124 29.651 29.700 0.125 0.000 0.746 105 E HN 0.565 nan 8.360 nan 0.000 0.466 106 A N 0.905 123.775 122.820 0.083 0.000 1.984 106 A HA 0.249 4.569 4.320 0.000 0.000 0.214 106 A C 2.311 179.918 177.584 0.038 0.000 1.173 106 A CA 0.950 53.021 52.037 0.057 0.000 0.673 106 A CB -0.303 18.735 19.000 0.064 0.000 0.830 106 A HN 0.370 nan 8.150 nan 0.000 0.453 107 A N -0.143 122.702 122.820 0.043 0.000 2.015 107 A HA -0.072 4.248 4.320 0.000 0.000 0.219 107 A C 2.120 179.715 177.584 0.018 0.000 1.163 107 A CA 1.802 53.857 52.037 0.030 0.000 0.646 107 A CB -0.364 18.659 19.000 0.039 0.000 0.806 107 A HN 0.419 nan 8.150 nan 0.000 0.448 108 R N 0.646 121.155 120.500 0.016 0.000 2.062 108 R HA -0.011 4.329 4.340 0.000 0.000 0.229 108 R C 0.815 177.120 176.300 0.008 0.000 1.128 108 R CA 1.347 57.450 56.100 0.006 0.000 0.960 108 R CB -0.113 30.190 30.300 0.004 0.000 0.855 108 R HN 0.226 nan 8.270 nan 0.000 0.432 109 K N 1.499 121.907 120.400 0.013 0.000 2.790 109 K HA 0.038 4.358 4.320 0.000 0.000 0.229 109 K C -0.000 176.604 176.600 0.007 0.000 1.040 109 K CA 0.025 56.318 56.287 0.009 0.000 1.211 109 K CB -0.185 32.321 32.500 0.010 0.000 1.002 109 K HN 0.175 nan 8.250 nan 0.000 0.479 110 R N -0.795 119.710 120.500 0.008 0.000 2.720 110 R HA 0.420 4.760 4.340 0.000 0.000 0.272 110 R C 0.016 176.319 176.300 0.005 0.000 0.991 110 R CA -0.399 55.705 56.100 0.007 0.000 1.010 110 R CB 1.267 31.573 30.300 0.010 0.000 1.141 110 R HN 0.083 nan 8.270 nan 0.000 0.494 111 G N 1.876 110.678 108.800 0.004 0.000 4.757 111 G HA2 0.153 4.113 3.960 0.000 0.000 0.303 111 G HA3 0.153 4.113 3.960 0.000 0.000 0.303 111 G C -0.820 174.083 174.900 0.004 0.000 1.318 111 G CA -0.415 44.687 45.100 0.003 0.000 1.020 111 G HN 0.614 nan 8.290 nan 0.000 0.589 112 D N 0.635 121.039 120.400 0.006 0.000 2.359 112 D HA 0.287 4.927 4.640 0.000 0.000 0.284 112 D C 1.421 177.725 176.300 0.006 0.000 1.176 112 D CA 0.118 54.122 54.000 0.007 0.000 1.011 112 D CB 0.576 41.381 40.800 0.009 0.000 1.010 112 D HN -0.040 nan 8.370 nan 0.000 0.333 113 K N -0.210 120.195 120.400 0.008 0.000 3.959 113 K HA 0.236 4.556 4.320 0.000 0.000 0.251 113 K C 0.640 177.244 176.600 0.007 0.000 1.293 113 K CA -0.277 56.014 56.287 0.007 0.000 1.563 113 K CB -1.082 31.423 32.500 0.009 0.000 2.393 113 K HN 0.161 nan 8.250 nan 0.000 0.488 114 S N 0.976 116.681 115.700 0.009 0.000 2.576 114 S HA 0.005 4.475 4.470 0.000 0.000 0.272 114 S C 1.243 175.847 174.600 0.008 0.000 1.352 114 S CA -0.161 58.044 58.200 0.009 0.000 1.021 114 S CB 0.350 63.558 63.200 0.013 0.000 0.887 114 S HN 0.339 nan 8.310 nan 0.000 0.542 115 M N 4.756 124.358 119.600 0.003 0.000 2.229 115 M HA 0.106 4.586 4.480 0.000 0.000 0.264 115 M C 1.810 178.114 176.300 0.006 0.000 1.063 115 M CA 2.111 57.410 55.300 -0.001 0.000 1.114 115 M CB -1.397 31.195 32.600 -0.013 0.000 1.387 115 M HN 0.750 nan 8.290 nan 0.000 0.420 116 A N 0.817 123.644 122.820 0.011 0.000 1.851 116 A HA -0.165 4.155 4.320 0.000 0.000 0.216 116 A C 2.150 179.752 177.584 0.030 0.000 1.195 116 A CA 2.299 54.351 52.037 0.024 0.000 0.622 116 A CB -1.372 17.647 19.000 0.032 0.000 0.831 116 A HN 0.633 nan 8.150 nan 0.000 0.444 117 L N -1.397 119.842 121.223 0.026 0.000 2.079 117 L HA -0.201 4.139 4.340 0.000 0.000 0.210 117 L C 2.719 179.603 176.870 0.022 0.000 1.081 117 L CA 1.738 56.593 54.840 0.025 0.000 0.752 117 L CB -0.628 41.444 42.059 0.021 0.000 0.896 117 L HN 0.304 nan 8.230 nan 0.000 0.433 118 R N -0.049 120.462 120.500 0.018 0.000 2.148 118 R HA -0.068 4.272 4.340 0.000 0.000 0.227 118 R C 2.259 178.572 176.300 0.022 0.000 1.103 118 R CA 0.920 57.030 56.100 0.016 0.000 0.983 118 R CB -0.186 30.121 30.300 0.011 0.000 0.874 118 R HN 0.347 nan 8.270 nan 0.000 0.451 119 L N -0.063 121.177 121.223 0.029 0.000 2.022 119 L HA -0.012 4.328 4.340 0.000 0.000 0.204 119 L C 2.310 179.204 176.870 0.040 0.000 1.076 119 L CA 1.257 56.124 54.840 0.045 0.000 0.749 119 L CB -0.491 41.605 42.059 0.063 0.000 0.903 119 L HN 0.194 nan 8.230 nan 0.000 0.439 120 A N -0.025 122.819 122.820 0.041 0.000 2.009 120 A HA -0.317 4.003 4.320 0.000 0.000 0.222 120 A C 1.903 179.498 177.584 0.019 0.000 1.175 120 A CA 2.470 54.527 52.037 0.033 0.000 0.651 120 A CB -1.131 17.893 19.000 0.041 0.000 0.815 120 A HN 0.720 nan 8.150 nan 0.000 0.459 121 N N -1.259 117.452 118.700 0.018 0.000 2.331 121 N HA -0.093 4.647 4.740 0.000 0.000 0.180 121 N C 1.514 177.028 175.510 0.007 0.000 1.019 121 N CA 0.794 53.851 53.050 0.012 0.000 0.881 121 N CB -0.031 38.464 38.487 0.013 0.000 0.972 121 N HN 0.471 nan 8.380 nan 0.000 0.435 122 E N 0.795 121.000 120.200 0.009 0.000 2.170 122 E HA -0.025 4.325 4.350 0.000 0.000 0.191 122 E C 1.991 178.581 176.600 -0.017 0.000 0.981 122 E CA 0.144 56.547 56.400 0.005 0.000 0.830 122 E CB 0.102 29.814 29.700 0.021 0.000 0.775 122 E HN 0.230 nan 8.360 nan 0.000 0.470 123 L N 0.890 122.097 121.223 -0.028 0.000 2.005 123 L HA -0.107 4.233 4.340 0.000 0.000 0.207 123 L C 2.498 179.335 176.870 -0.056 0.000 1.072 123 L CA 1.576 56.370 54.840 -0.077 0.000 0.744 123 L CB -1.172 40.843 42.059 -0.075 0.000 0.895 123 L HN 0.080 nan 8.230 nan 0.000 0.433 124 S N -0.779 114.907 115.700 -0.024 0.000 2.368 124 S HA -0.205 4.265 4.470 0.000 0.000 0.224 124 S C 1.689 176.282 174.600 -0.013 0.000 1.029 124 S CA 1.387 59.579 58.200 -0.013 0.000 0.988 124 S CB -0.234 62.967 63.200 0.001 0.000 0.838 124 S HN 0.461 nan 8.310 nan 0.000 0.462 125 D N 0.545 120.939 120.400 -0.010 0.000 2.384 125 D HA 0.104 4.744 4.640 0.000 0.000 0.222 125 D C 1.623 177.917 176.300 -0.011 0.000 0.976 125 D CA 0.906 54.902 54.000 -0.007 0.000 0.915 125 D CB -0.188 40.610 40.800 -0.003 0.000 0.896 125 D HN 0.492 nan 8.370 nan 0.000 0.523 126 A N 0.102 122.909 122.820 -0.022 0.000 1.887 126 A HA 0.301 4.621 4.320 0.000 0.000 0.212 126 A C 2.336 179.907 177.584 -0.022 0.000 1.198 126 A CA 1.154 53.175 52.037 -0.025 0.000 0.628 126 A CB -0.767 18.201 19.000 -0.052 0.000 0.847 126 A HN 0.194 nan 8.150 nan 0.000 0.449 127 A N 1.199 124.003 122.820 -0.026 0.000 1.927 127 A HA -0.217 4.103 4.320 0.000 0.000 0.220 127 A C 1.469 179.048 177.584 -0.009 0.000 1.185 127 A CA 1.722 53.749 52.037 -0.017 0.000 0.639 127 A CB -0.729 18.264 19.000 -0.012 0.000 0.820 127 A HN 0.742 nan 8.150 nan 0.000 0.451 128 E N 1.700 121.896 120.200 -0.008 0.000 2.364 128 E HA 0.115 4.465 4.350 0.000 0.000 0.270 128 E C -0.732 175.865 176.600 -0.005 0.000 1.398 128 E CA -0.587 55.810 56.400 -0.005 0.000 1.721 128 E CB -0.756 28.942 29.700 -0.004 0.000 1.525 128 E HN 0.625 nan 8.360 nan 0.000 0.446 129 N N 3.197 121.894 118.700 -0.005 0.000 1.529 129 N HA -0.278 4.462 4.740 0.000 0.000 0.348 129 N C 0.130 175.637 175.510 -0.004 0.000 1.255 129 N CA 1.278 54.327 53.050 -0.002 0.000 0.817 129 N CB 0.048 38.535 38.487 0.001 0.000 1.063 129 N HN 0.772 nan 8.380 nan 0.000 0.513 130 K N -0.561 119.837 120.400 -0.005 0.000 2.464 130 K HA 0.117 4.437 4.320 0.000 0.000 0.181 130 K C 0.681 177.276 176.600 -0.008 0.000 1.786 130 K CA -0.034 56.249 56.287 -0.007 0.000 1.021 130 K CB -0.443 32.053 32.500 -0.007 0.000 1.603 130 K HN 0.340 nan 8.250 nan 0.000 0.570 131 G N 1.024 109.821 108.800 -0.005 0.000 2.494 131 G HA2 0.212 4.172 3.960 0.000 0.000 0.270 131 G HA3 0.212 4.172 3.960 0.000 0.000 0.270 131 G C 0.666 175.560 174.900 -0.009 0.000 1.423 131 G CA 0.307 45.404 45.100 -0.005 0.000 1.055 131 G HN 0.039 nan 8.290 nan 0.000 0.536 132 T N 0.810 115.360 114.554 -0.007 0.000 2.701 132 T HA -0.051 4.299 4.350 0.000 0.000 0.263 132 T C 2.778 177.465 174.700 -0.021 0.000 1.040 132 T CA 1.866 63.955 62.100 -0.018 0.000 1.147 132 T CB -0.641 68.222 68.868 -0.008 0.000 0.865 132 T HN 0.631 nan 8.240 nan 0.000 0.426 133 A N 2.234 125.067 122.820 0.021 0.000 1.852 133 A HA -0.151 4.169 4.320 0.000 0.000 0.217 133 A C 2.689 180.300 177.584 0.046 0.000 1.215 133 A CA 2.635 54.716 52.037 0.074 0.000 0.641 133 A CB -1.500 17.565 19.000 0.109 0.000 0.838 133 A HN 0.642 nan 8.150 nan 0.000 0.450 134 V N -1.602 118.337 119.914 0.040 0.000 2.794 134 V HA -0.228 3.892 4.120 0.000 0.000 0.260 134 V C 2.053 178.143 176.094 -0.008 0.000 1.103 134 V CA 2.989 65.310 62.300 0.035 0.000 1.125 134 V CB -0.842 30.992 31.823 0.020 0.000 0.702 134 V HN 0.501 nan 8.190 nan 0.000 0.494 135 K N 1.215 121.588 120.400 -0.045 0.000 2.243 135 K HA 0.007 4.327 4.320 0.000 0.000 0.201 135 K C 2.009 178.516 176.600 -0.154 0.000 1.051 135 K CA 1.341 57.583 56.287 -0.076 0.000 0.970 135 K CB -0.320 32.139 32.500 -0.068 0.000 0.755 135 K HN 0.487 nan 8.250 nan 0.000 0.465 136 K N 0.728 120.967 120.400 -0.269 0.000 2.283 136 K HA -0.020 4.300 4.320 0.000 0.000 0.202 136 K C 1.912 178.206 176.600 -0.509 0.000 1.048 136 K CA 1.146 57.101 56.287 -0.554 0.000 0.948 136 K CB -0.101 31.729 32.500 -1.117 0.000 0.742 136 K HN 0.111 nan 8.250 nan 0.000 0.458 137 R N 0.320 120.684 120.500 -0.227 0.000 2.115 137 R HA -0.036 4.304 4.340 0.000 0.000 0.226 137 R C 0.216 176.588 176.300 0.120 0.000 1.100 137 R CA 1.149 57.263 56.100 0.024 0.000 0.980 137 R CB 0.138 30.538 30.300 0.167 0.000 0.875 137 R HN 0.104 nan 8.270 nan 0.000 0.445 138 E N 0.489 120.692 120.200 0.005 0.000 2.296 138 E HA 0.027 4.377 4.350 0.000 0.000 0.196 138 E C -0.479 176.099 176.600 -0.035 0.000 1.143 138 E CA 0.269 56.673 56.400 0.008 0.000 1.145 138 E CB 0.738 30.428 29.700 -0.017 0.000 1.215 138 E HN 0.303 nan 8.360 nan 0.000 0.447 139 D N -1.537 118.818 120.400 -0.075 0.000 2.272 139 D HA 0.013 4.653 4.640 0.000 0.000 0.308 139 D C 1.648 177.886 176.300 -0.104 0.000 1.104 139 D CA 0.179 54.117 54.000 -0.103 0.000 0.939 139 D CB 0.498 41.201 40.800 -0.163 0.000 1.733 139 D HN -0.030 nan 8.370 nan 0.000 0.517 140 V N 0.621 120.439 119.914 -0.159 0.000 2.591 140 V HA -0.099 4.021 4.120 0.000 0.000 0.249 140 V C 1.754 177.763 176.094 -0.141 0.000 1.053 140 V CA 1.423 63.625 62.300 -0.163 0.000 1.068 140 V CB -0.563 31.135 31.823 -0.209 0.000 0.689 140 V HN 0.233 nan 8.190 nan 0.000 0.462 141 H N -0.235 118.814 119.070 -0.035 0.000 2.457 141 H HA 0.007 4.563 4.556 -0.000 0.000 0.294 141 H C 2.513 177.829 175.328 -0.020 0.000 1.064 141 H CA 1.086 57.126 56.048 -0.014 0.000 1.330 141 H CB 0.130 29.886 29.762 -0.010 0.000 1.395 141 H HN 0.153 nan 8.280 nan 0.000 0.541 142 R N -0.277 120.267 120.500 0.073 0.000 2.093 142 R HA -0.054 4.286 4.340 0.000 0.000 0.224 142 R C 2.162 178.462 176.300 0.001 0.000 1.101 142 R CA 0.753 56.870 56.100 0.027 0.000 0.979 142 R CB -0.374 29.927 30.300 0.002 0.000 0.877 142 R HN 0.321 nan 8.270 nan 0.000 0.441 143 M N 0.869 120.455 119.600 -0.023 0.000 2.080 143 M HA -0.080 4.400 4.480 0.000 0.000 0.260 143 M C 1.020 177.302 176.300 -0.029 0.000 1.068 143 M CA 1.348 56.624 55.300 -0.039 0.000 1.109 143 M CB -0.357 32.208 32.600 -0.058 0.000 1.342 143 M HN 0.080 nan 8.290 nan 0.000 0.405 144 A N -1.080 121.732 122.820 -0.015 0.000 2.251 144 A HA 0.297 4.617 4.320 0.000 0.000 0.278 144 A C 1.026 178.631 177.584 0.036 0.000 1.206 144 A CA 0.358 52.401 52.037 0.010 0.000 0.822 144 A CB -0.064 18.946 19.000 0.015 0.000 1.187 144 A HN 0.617 nan 8.150 nan 0.000 0.504 145 E N -3.240 116.990 120.200 0.051 0.000 4.205 145 E HA -0.343 4.007 4.350 0.000 0.000 0.310 145 E C 1.156 177.780 176.600 0.040 0.000 0.654 145 E CA 1.641 58.071 56.400 0.051 0.000 1.279 145 E CB -1.511 28.223 29.700 0.057 0.000 1.720 145 E HN 0.943 nan 8.360 nan 0.000 0.403 146 A N 0.187 123.027 122.820 0.033 0.000 1.982 146 A HA 0.147 4.467 4.320 0.000 0.000 0.217 146 A C 1.406 179.022 177.584 0.053 0.000 1.457 146 A CA 0.921 52.976 52.037 0.030 0.000 0.654 146 A CB -0.349 18.655 19.000 0.008 0.000 1.150 146 A HN 0.299 nan 8.150 nan 0.000 0.509 147 N N 0.016 118.727 118.700 0.019 0.000 2.680 147 N HA -0.089 4.651 4.740 0.000 0.000 0.197 147 N C 1.279 176.876 175.510 0.145 0.000 1.288 147 N CA 0.500 53.561 53.050 0.019 0.000 0.924 147 N CB -0.147 38.237 38.487 -0.171 0.000 1.025 147 N HN 0.522 nan 8.380 nan 0.000 0.447 148 K N 0.769 121.236 120.400 0.112 0.000 2.439 148 K HA 0.017 4.337 4.320 0.000 0.000 0.197 148 K C 1.677 178.348 176.600 0.119 0.000 1.041 148 K CA 0.484 56.834 56.287 0.104 0.000 0.970 148 K CB 0.086 32.625 32.500 0.066 0.000 0.773 148 K HN 0.150 nan 8.250 nan 0.000 0.479 149 A N 0.144 123.054 122.820 0.151 0.000 2.168 149 A HA -0.016 4.304 4.320 0.000 0.000 0.215 149 A C 0.639 178.215 177.584 -0.013 0.000 1.152 149 A CA 0.524 52.591 52.037 0.050 0.000 0.716 149 A CB -0.293 18.706 19.000 -0.002 0.000 0.794 149 A HN 0.292 nan 8.150 nan 0.000 0.465 150 F N 0.595 120.521 119.950 -0.040 0.000 2.949 150 F HA 0.492 5.019 4.527 0.000 0.000 0.291 150 F C 1.243 177.041 175.800 -0.004 0.000 1.214 150 F CA -0.407 57.573 58.000 -0.034 0.000 1.381 150 F CB -0.591 38.381 39.000 -0.046 0.000 1.066 150 F HN 0.230 nan 8.300 nan 0.000 0.520 151 A N 0.000 122.878 122.820 0.097 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.081 52.037 0.073 0.000 0.836 151 A CB 0.000 19.027 19.000 0.045 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486