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 3ohz_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA 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 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.630 32.600 0.049 0.000 1.302 2 K N 2.766 123.183 120.400 0.028 0.000 2.383 2 K HA 0.577 4.897 4.320 -0.000 0.000 0.286 2 K C 0.160 176.778 176.600 0.030 0.000 1.051 2 K CA -0.216 56.088 56.287 0.027 0.000 0.974 2 K CB 0.597 33.109 32.500 0.019 0.000 0.968 2 K HN 0.512 nan 8.250 nan 0.000 0.475 3 V N -0.279 119.657 119.914 0.037 0.000 3.040 3 V HA 0.597 4.717 4.120 -0.000 0.000 0.312 3 V C -0.164 175.949 176.094 0.031 0.000 1.115 3 V CA -1.204 61.117 62.300 0.035 0.000 0.998 3 V CB 2.025 33.877 31.823 0.048 0.000 1.042 3 V HN 0.581 nan 8.190 nan 0.000 0.433 4 I N 3.459 124.043 120.570 0.023 0.000 2.460 4 I HA 0.349 4.519 4.170 -0.000 0.000 0.277 4 I C 0.075 176.203 176.117 0.018 0.000 1.057 4 I CA -0.413 60.898 61.300 0.018 0.000 1.179 4 I CB 1.023 39.030 38.000 0.011 0.000 1.329 4 I HN 0.575 nan 8.210 nan 0.000 0.478 5 L N 4.934 126.172 121.223 0.025 0.000 2.510 5 L HA -0.050 4.290 4.340 -0.000 0.000 0.300 5 L C 1.019 177.897 176.870 0.013 0.000 1.283 5 L CA 0.686 55.541 54.840 0.025 0.000 0.834 5 L CB 0.205 42.285 42.059 0.034 0.000 1.085 5 L HN 0.606 nan 8.230 nan 0.000 0.545 6 L N -1.181 120.047 121.223 0.009 0.000 3.327 6 L HA 0.260 4.600 4.340 -0.000 0.000 0.168 6 L C 0.807 177.680 176.870 0.005 0.000 1.196 6 L CA -0.459 54.382 54.840 0.002 0.000 0.848 6 L CB -0.323 41.731 42.059 -0.008 0.000 1.459 6 L HN 0.463 nan 8.230 nan 0.000 0.574 7 E N 1.670 121.872 120.200 0.005 0.000 2.570 7 E HA 0.034 4.384 4.350 -0.000 0.000 0.263 7 E C -2.330 174.282 176.600 0.020 0.000 1.390 7 E CA -0.501 55.905 56.400 0.010 0.000 1.115 7 E CB -0.170 29.536 29.700 0.011 0.000 0.970 7 E HN 0.082 nan 8.360 nan 0.000 0.545 8 P HA 0.397 nan 4.420 nan 0.000 0.289 8 P C -1.031 176.294 177.300 0.042 0.000 1.293 8 P CA -0.342 62.776 63.100 0.029 0.000 0.897 8 P CB 1.214 32.926 31.700 0.021 0.000 1.166 9 L N -0.798 120.454 121.223 0.049 0.000 2.510 9 L HA 0.501 4.841 4.340 -0.000 0.000 0.252 9 L C 0.297 177.195 176.870 0.046 0.000 1.091 9 L CA -1.157 53.721 54.840 0.063 0.000 0.888 9 L CB 1.258 43.376 42.059 0.099 0.000 1.507 9 L HN 0.274 nan 8.230 nan 0.000 0.407 10 E N 0.828 121.054 120.200 0.044 0.000 2.390 10 E HA 0.004 4.354 4.350 -0.000 0.000 0.261 10 E C 0.254 176.863 176.600 0.015 0.000 1.076 10 E CA 0.314 56.728 56.400 0.024 0.000 0.905 10 E CB 0.818 30.527 29.700 0.016 0.000 0.984 10 E HN 0.656 nan 8.360 nan 0.000 0.427 11 N N 0.933 119.636 118.700 0.004 0.000 2.707 11 N HA -0.281 4.459 4.740 -0.000 0.000 0.245 11 N C -0.854 174.658 175.510 0.003 0.000 1.103 11 N CA 1.984 55.031 53.050 -0.004 0.000 0.882 11 N CB -1.081 37.394 38.487 -0.020 0.000 1.160 11 N HN 0.421 nan 8.380 nan 0.000 0.587 12 L N -7.457 113.776 121.223 0.018 0.000 3.206 12 L HA 0.650 4.990 4.340 -0.000 0.000 0.260 12 L C 0.360 177.255 176.870 0.042 0.000 0.959 12 L CA -0.499 54.357 54.840 0.028 0.000 1.061 12 L CB 1.434 43.513 42.059 0.034 0.000 1.760 12 L HN -0.082 nan 8.230 nan 0.000 0.495 13 G N 0.114 108.936 108.800 0.037 0.000 4.378 13 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.191 13 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.191 13 G C -0.423 174.493 174.900 0.028 0.000 0.748 13 G CA -0.289 44.835 45.100 0.040 0.000 0.826 13 G HN 0.628 nan 8.290 nan 0.000 0.464 14 D N 2.459 122.871 120.400 0.021 0.000 2.433 14 D HA 0.174 4.814 4.640 -0.000 0.000 0.274 14 D C 1.250 177.559 176.300 0.015 0.000 1.344 14 D CA 0.433 54.442 54.000 0.015 0.000 0.989 14 D CB 1.364 42.170 40.800 0.012 0.000 1.116 14 D HN 0.276 nan 8.370 nan 0.000 0.533 15 V N 3.205 123.127 119.914 0.013 0.000 3.103 15 V HA 0.027 4.147 4.120 -0.000 0.000 0.292 15 V C 1.662 177.761 176.094 0.009 0.000 1.269 15 V CA 1.424 63.730 62.300 0.011 0.000 1.370 15 V CB 0.565 32.392 31.823 0.006 0.000 0.945 15 V HN 0.940 nan 8.190 nan 0.000 0.521 16 G N 2.866 111.671 108.800 0.008 0.000 2.270 16 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.268 16 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.268 16 G C 0.484 175.389 174.900 0.009 0.000 0.982 16 G CA 0.962 46.066 45.100 0.007 0.000 0.628 16 G HN 1.463 nan 8.290 nan 0.000 0.544 17 Q N 0.386 120.193 119.800 0.012 0.000 2.332 17 Q HA 0.488 4.828 4.340 -0.000 0.000 0.263 17 Q C 0.070 176.080 176.000 0.017 0.000 0.979 17 Q CA -0.397 55.414 55.803 0.013 0.000 0.885 17 Q CB 0.964 29.710 28.738 0.015 0.000 1.218 17 Q HN 0.195 nan 8.270 nan 0.000 0.405 18 V N 4.726 124.649 119.914 0.016 0.000 2.509 18 V HA 0.467 4.587 4.120 -0.000 0.000 0.284 18 V C -0.334 175.773 176.094 0.021 0.000 1.047 18 V CA -0.188 62.123 62.300 0.018 0.000 0.952 18 V CB 1.462 33.294 31.823 0.014 0.000 0.988 18 V HN 0.632 nan 8.190 nan 0.000 0.469 19 V N 4.577 124.507 119.914 0.028 0.000 3.048 19 V HA 0.538 4.658 4.120 -0.000 0.000 0.303 19 V C -1.710 174.405 176.094 0.035 0.000 1.214 19 V CA -0.855 61.462 62.300 0.029 0.000 0.984 19 V CB 2.695 34.538 31.823 0.034 0.000 1.054 19 V HN 1.021 nan 8.190 nan 0.000 0.430 20 D N 5.117 125.533 120.400 0.027 0.000 2.210 20 D HA 0.598 5.238 4.640 -0.000 0.000 0.249 20 D C -0.066 176.252 176.300 0.031 0.000 1.078 20 D CA -0.229 53.788 54.000 0.028 0.000 0.875 20 D CB 1.840 42.650 40.800 0.017 0.000 1.175 20 D HN 0.883 nan 8.370 nan 0.000 0.440 21 V N -1.777 118.167 119.914 0.050 0.000 3.188 21 V HA 0.581 4.701 4.120 -0.000 0.000 0.305 21 V C -0.399 175.735 176.094 0.067 0.000 1.232 21 V CA -1.533 60.803 62.300 0.060 0.000 1.043 21 V CB 1.506 33.423 31.823 0.156 0.000 1.068 21 V HN 0.416 nan 8.190 nan 0.000 0.439 22 K N 2.641 123.074 120.400 0.056 0.000 2.451 22 K HA 0.330 4.650 4.320 -0.000 0.000 0.280 22 K C -1.838 174.823 176.600 0.103 0.000 1.020 22 K CA -0.992 55.330 56.287 0.059 0.000 1.008 22 K CB 1.039 33.559 32.500 0.034 0.000 0.917 22 K HN 0.578 nan 8.250 nan 0.000 0.478 23 P HA -0.254 nan 4.420 nan 0.000 0.217 23 P C 0.997 178.347 177.300 0.082 0.000 1.162 23 P CA 1.777 64.916 63.100 0.065 0.000 0.901 23 P CB 0.037 31.762 31.700 0.042 0.000 0.793 24 G N -1.723 107.127 108.800 0.084 0.000 2.476 24 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 24 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 24 G C 1.562 176.544 174.900 0.137 0.000 1.164 24 G CA 1.036 46.190 45.100 0.091 0.000 0.768 24 G HN 0.271 nan 8.290 nan 0.000 0.560 25 Y N 1.696 122.010 120.300 0.023 0.000 2.053 25 Y HA -0.134 4.416 4.550 -0.000 0.000 0.277 25 Y C 3.121 179.076 175.900 0.090 0.000 1.159 25 Y CA 1.898 60.021 58.100 0.039 0.000 1.125 25 Y CB -0.307 38.160 38.460 0.012 0.000 0.969 25 Y HN 0.305 nan 8.280 nan 0.000 0.492 26 A N 0.830 123.725 122.820 0.126 0.000 1.848 26 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 26 A C 2.193 179.775 177.584 -0.004 0.000 1.220 26 A CA 2.435 54.494 52.037 0.036 0.000 0.645 26 A CB -1.024 18.018 19.000 0.069 0.000 0.842 26 A HN 0.558 nan 8.150 nan 0.000 0.451 27 R N -1.000 119.513 120.500 0.022 0.000 2.139 27 R HA -0.139 4.201 4.340 -0.000 0.000 0.243 27 R C 1.051 177.350 176.300 -0.001 0.000 1.145 27 R CA 1.627 57.732 56.100 0.009 0.000 0.976 27 R CB -0.303 30.009 30.300 0.020 0.000 0.866 27 R HN 0.539 nan 8.270 nan 0.000 0.449 28 N N -1.893 116.813 118.700 0.009 0.000 2.227 28 N HA 0.025 4.765 4.740 -0.000 0.000 0.196 28 N C 0.225 175.759 175.510 0.041 0.000 1.142 28 N CA 0.333 53.397 53.050 0.023 0.000 0.887 28 N CB 0.526 39.041 38.487 0.047 0.000 1.022 28 N HN 0.172 nan 8.380 nan 0.000 0.500 29 Y N -0.000 120.181 120.300 -0.197 0.000 3.224 29 Y HA 0.326 4.876 4.550 -0.000 0.000 0.184 29 Y C 1.535 177.279 175.900 -0.259 0.000 0.891 29 Y CA 0.031 57.968 58.100 -0.272 0.000 1.736 29 Y CB -0.380 37.762 38.460 -0.531 0.000 1.411 29 Y HN -0.235 nan 8.280 nan 0.000 0.402 30 L N 0.220 121.309 121.223 -0.223 0.000 1.934 30 L HA -0.296 4.044 4.340 -0.000 0.000 0.227 30 L C 2.203 178.977 176.870 -0.160 0.000 1.084 30 L CA 1.498 56.219 54.840 -0.197 0.000 0.790 30 L CB -1.270 40.727 42.059 -0.103 0.000 0.896 30 L HN 0.267 nan 8.230 nan 0.000 0.437 31 L N -0.305 120.859 121.223 -0.097 0.000 2.051 31 L HA -0.165 4.175 4.340 -0.000 0.000 0.214 31 L C 0.122 176.938 176.870 -0.091 0.000 1.076 31 L CA 2.229 57.026 54.840 -0.073 0.000 0.758 31 L CB -2.618 39.416 42.059 -0.042 0.000 0.890 31 L HN 0.191 nan 8.230 nan 0.000 0.433 32 P HA -0.160 nan 4.420 nan 0.000 0.213 32 P C 0.826 178.040 177.300 -0.142 0.000 1.170 32 P CA 1.468 64.501 63.100 -0.112 0.000 0.902 32 P CB -0.055 31.574 31.700 -0.120 0.000 0.789 33 R N -0.386 119.979 120.500 -0.225 0.000 3.192 33 R HA 0.291 4.631 4.340 -0.000 0.000 0.264 33 R C 0.942 177.139 176.300 -0.171 0.000 1.464 33 R CA 0.350 56.312 56.100 -0.230 0.000 1.309 33 R CB -1.036 29.035 30.300 -0.382 0.000 1.283 33 R HN 0.123 nan 8.270 nan 0.000 0.584 34 G N 1.531 110.257 108.800 -0.123 0.000 2.473 34 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.307 34 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.307 34 G C 0.687 175.539 174.900 -0.081 0.000 0.937 34 G CA 0.354 45.402 45.100 -0.086 0.000 0.947 34 G HN 0.456 nan 8.290 nan 0.000 0.513 35 L N -1.352 119.808 121.223 -0.105 0.000 2.599 35 L HA 0.490 4.830 4.340 -0.000 0.000 0.230 35 L C 1.356 178.210 176.870 -0.028 0.000 1.141 35 L CA 0.750 55.548 54.840 -0.070 0.000 0.877 35 L CB -0.641 41.363 42.059 -0.091 0.000 1.009 35 L HN 0.691 nan 8.230 nan 0.000 0.447 36 A N -0.863 121.938 122.820 -0.032 0.000 2.456 36 A HA 0.649 4.969 4.320 -0.000 0.000 0.294 36 A C -1.181 176.395 177.584 -0.014 0.000 1.057 36 A CA -0.505 51.527 52.037 -0.008 0.000 0.623 36 A CB 0.884 19.893 19.000 0.015 0.000 1.338 36 A HN -0.206 nan 8.150 nan 0.000 0.464 37 V N -1.217 118.695 119.914 -0.003 0.000 3.156 37 V HA 0.700 4.820 4.120 -0.000 0.000 0.310 37 V C -0.835 175.262 176.094 0.006 0.000 1.234 37 V CA -0.940 61.358 62.300 -0.004 0.000 1.065 37 V CB 1.431 33.251 31.823 -0.005 0.000 1.088 37 V HN 0.850 nan 8.190 nan 0.000 0.451 38 L N 1.154 122.380 121.223 0.005 0.000 2.349 38 L HA 0.582 4.922 4.340 -0.000 0.000 0.275 38 L C 1.205 178.081 176.870 0.010 0.000 1.115 38 L CA 0.180 55.026 54.840 0.010 0.000 0.820 38 L CB 0.531 42.595 42.059 0.008 0.000 1.135 38 L HN 0.834 nan 8.230 nan 0.000 0.445 39 A N 1.236 124.064 122.820 0.013 0.000 2.358 39 A HA 0.108 4.428 4.320 -0.000 0.000 0.232 39 A C 0.965 178.554 177.584 0.009 0.000 1.498 39 A CA 0.133 52.176 52.037 0.011 0.000 1.400 39 A CB -1.752 17.256 19.000 0.014 0.000 0.852 39 A HN 0.798 nan 8.150 nan 0.000 0.605 40 T N -2.668 111.891 114.554 0.007 0.000 2.940 40 T HA 0.079 4.429 4.350 -0.000 0.000 0.309 40 T C 0.791 175.494 174.700 0.004 0.000 1.056 40 T CA 0.286 62.389 62.100 0.005 0.000 1.137 40 T CB 0.557 69.427 68.868 0.004 0.000 0.976 40 T HN 0.565 nan 8.240 nan 0.000 0.547 41 E N 1.607 121.810 120.200 0.004 0.000 2.171 41 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 41 E C 2.173 178.774 176.600 0.003 0.000 0.997 41 E CA 1.300 57.702 56.400 0.003 0.000 0.810 41 E CB -0.180 29.522 29.700 0.003 0.000 0.738 41 E HN 0.788 nan 8.360 nan 0.000 0.467 42 S N 0.722 116.423 115.700 0.002 0.000 2.355 42 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 42 S C 1.691 176.292 174.600 0.001 0.000 1.031 42 S CA 1.249 59.449 58.200 0.001 0.000 0.993 42 S CB -0.057 63.143 63.200 0.001 0.000 0.859 42 S HN 0.200 nan 8.310 nan 0.000 0.453 43 N N 1.414 120.114 118.700 0.001 0.000 2.270 43 N HA 0.094 4.834 4.740 -0.000 0.000 0.181 43 N C 1.735 177.246 175.510 0.002 0.000 1.016 43 N CA 0.620 53.671 53.050 0.001 0.000 0.870 43 N CB -0.604 37.883 38.487 0.001 0.000 0.979 43 N HN 0.363 nan 8.380 nan 0.000 0.431 44 L N 1.244 122.468 121.223 0.003 0.000 2.043 44 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 44 L C 2.256 179.127 176.870 0.003 0.000 1.075 44 L CA 1.511 56.353 54.840 0.004 0.000 0.752 44 L CB -0.249 41.813 42.059 0.004 0.000 0.891 44 L HN 0.372 nan 8.230 nan 0.000 0.432 45 K N -0.649 119.752 120.400 0.002 0.000 2.166 45 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 45 K C 2.049 178.649 176.600 0.001 0.000 1.052 45 K CA 0.883 57.170 56.287 0.001 0.000 0.969 45 K CB -0.349 32.152 32.500 0.001 0.000 0.761 45 K HN 0.097 nan 8.250 nan 0.000 0.459 46 A N 1.874 124.694 122.820 0.000 0.000 2.084 46 A HA -0.131 4.189 4.320 -0.000 0.000 0.221 46 A C 2.147 179.731 177.584 -0.000 0.000 1.161 46 A CA 1.328 53.365 52.037 -0.000 0.000 0.653 46 A CB -0.583 18.417 19.000 -0.001 0.000 0.802 46 A HN 0.396 nan 8.150 nan 0.000 0.457 47 L N -0.467 120.756 121.223 0.000 0.000 2.005 47 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 47 L C 2.189 179.059 176.870 0.000 0.000 1.072 47 L CA 2.317 57.157 54.840 0.001 0.000 0.744 47 L CB -0.516 41.544 42.059 0.002 0.000 0.895 47 L HN 0.344 nan 8.230 nan 0.000 0.433 48 E N -0.045 120.156 120.200 0.001 0.000 2.273 48 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 48 E C 1.891 178.491 176.600 -0.000 0.000 1.002 48 E CA 1.250 57.651 56.400 0.000 0.000 0.828 48 E CB -0.052 29.648 29.700 0.001 0.000 0.747 48 E HN 0.671 nan 8.360 nan 0.000 0.491 49 A N -0.112 122.708 122.820 -0.000 0.000 2.147 49 A HA 0.051 4.371 4.320 -0.000 0.000 0.211 49 A C 2.076 179.659 177.584 -0.002 0.000 1.160 49 A CA 0.095 52.131 52.037 -0.001 0.000 0.781 49 A CB 0.037 19.037 19.000 -0.001 0.000 0.842 49 A HN 0.012 nan 8.150 nan 0.000 0.475 50 R N -0.238 120.261 120.500 -0.002 0.000 2.062 50 R HA 0.095 4.435 4.340 -0.000 0.000 0.226 50 R C 1.348 177.646 176.300 -0.003 0.000 1.125 50 R CA 0.906 57.005 56.100 -0.003 0.000 0.966 50 R CB -0.255 30.044 30.300 -0.003 0.000 0.861 50 R HN 0.382 nan 8.270 nan 0.000 0.433 51 I N 1.401 121.970 120.570 -0.002 0.000 3.233 51 I HA -0.223 3.947 4.170 -0.000 0.000 0.287 51 I C 1.967 178.083 176.117 -0.003 0.000 1.329 51 I CA 0.930 62.228 61.300 -0.003 0.000 1.385 51 I CB -0.482 37.517 38.000 -0.001 0.000 1.053 51 I HN 0.119 nan 8.210 nan 0.000 0.525 52 R N 1.616 122.114 120.500 -0.003 0.000 2.048 52 R HA 0.120 4.460 4.340 -0.000 0.000 0.224 52 R C 1.150 177.448 176.300 -0.003 0.000 1.163 52 R CA 1.535 57.634 56.100 -0.002 0.000 0.956 52 R CB -0.037 30.262 30.300 -0.001 0.000 0.849 52 R HN 0.179 nan 8.270 nan 0.000 0.435 53 A N 0.092 122.910 122.820 -0.004 0.000 3.129 53 A HA 0.207 4.527 4.320 -0.000 0.000 0.282 53 A C 0.090 177.670 177.584 -0.007 0.000 0.948 53 A CA -0.469 51.566 52.037 -0.005 0.000 1.027 53 A CB 0.607 19.605 19.000 -0.003 0.000 1.123 53 A HN 0.283 nan 8.150 nan 0.000 0.485 54 Q N -0.187 119.608 119.800 -0.008 0.000 2.247 54 Q HA 0.354 4.694 4.340 -0.000 0.000 0.204 54 Q C 0.802 176.793 176.000 -0.015 0.000 0.872 54 Q CA 0.878 56.675 55.803 -0.011 0.000 0.951 54 Q CB 0.617 29.349 28.738 -0.010 0.000 1.099 54 Q HN 0.750 nan 8.270 nan 0.000 0.501 55 A N 0.163 122.975 122.820 -0.013 0.000 2.474 55 A HA 0.091 4.411 4.320 -0.000 0.000 0.221 55 A C 1.406 178.982 177.584 -0.014 0.000 1.298 55 A CA 0.315 52.343 52.037 -0.015 0.000 1.008 55 A CB 0.373 19.366 19.000 -0.011 0.000 1.217 55 A HN 0.188 nan 8.150 nan 0.000 0.553 56 K N -0.376 120.018 120.400 -0.010 0.000 2.435 56 K HA 0.294 4.614 4.320 -0.000 0.000 0.199 56 K C 1.575 178.171 176.600 -0.006 0.000 1.153 56 K CA 0.610 56.893 56.287 -0.007 0.000 0.974 56 K CB -0.112 32.386 32.500 -0.003 0.000 0.997 56 K HN 0.107 nan 8.250 nan 0.000 0.547 57 R N 0.524 121.020 120.500 -0.006 0.000 2.119 57 R HA 0.169 4.509 4.340 -0.000 0.000 0.222 57 R C 1.326 177.621 176.300 -0.009 0.000 1.088 57 R CA 0.886 56.983 56.100 -0.004 0.000 0.984 57 R CB -0.070 30.227 30.300 -0.004 0.000 0.884 57 R HN 0.338 nan 8.270 nan 0.000 0.447 58 L N 0.647 121.859 121.223 -0.019 0.000 2.627 58 L HA 0.205 4.545 4.340 -0.000 0.000 0.232 58 L C 0.560 177.404 176.870 -0.043 0.000 1.150 58 L CA 0.032 54.851 54.840 -0.035 0.000 0.917 58 L CB 0.422 42.456 42.059 -0.043 0.000 1.104 58 L HN 0.160 nan 8.230 nan 0.000 0.445 59 A N -1.389 121.417 122.820 -0.024 0.000 2.713 59 A HA 0.209 4.529 4.320 -0.000 0.000 0.296 59 A C 1.238 178.822 177.584 0.000 0.000 1.255 59 A CA -0.191 51.836 52.037 -0.016 0.000 0.955 59 A CB 0.073 19.066 19.000 -0.010 0.000 1.149 59 A HN 0.313 nan 8.150 nan 0.000 0.538 60 E N 0.033 120.235 120.200 0.003 0.000 2.256 60 E HA 0.128 4.478 4.350 -0.000 0.000 0.198 60 E C 1.570 178.194 176.600 0.040 0.000 0.908 60 E CA 0.682 57.094 56.400 0.019 0.000 0.915 60 E CB 0.109 29.818 29.700 0.016 0.000 0.890 60 E HN 0.378 nan 8.360 nan 0.000 0.484 61 R N 0.182 120.704 120.500 0.036 0.000 2.323 61 R HA 0.166 4.506 4.340 -0.000 0.000 0.198 61 R C 0.958 177.347 176.300 0.148 0.000 0.988 61 R CA 0.451 56.607 56.100 0.094 0.000 1.041 61 R CB 0.212 30.559 30.300 0.079 0.000 0.926 61 R HN -0.176 nan 8.270 nan 0.000 0.476 62 K N -0.514 119.923 120.400 0.061 0.000 2.618 62 K HA 0.344 4.664 4.320 -0.000 0.000 0.207 62 K C 0.054 176.696 176.600 0.070 0.000 1.058 62 K CA 0.086 56.423 56.287 0.083 0.000 1.086 62 K CB 1.317 33.813 32.500 -0.007 0.000 0.827 62 K HN 0.155 nan 8.250 nan 0.000 0.481 63 A N 0.223 123.086 122.820 0.071 0.000 1.921 63 A HA 0.068 4.388 4.320 -0.000 0.000 0.202 63 A C 1.180 178.796 177.584 0.054 0.000 1.721 63 A CA -0.049 52.019 52.037 0.051 0.000 1.025 63 A CB 0.227 19.248 19.000 0.035 0.000 1.060 63 A HN 0.137 nan 8.150 nan 0.000 0.535 64 E N 1.033 121.270 120.200 0.062 0.000 2.478 64 E HA 0.228 4.578 4.350 -0.000 0.000 0.194 64 E C 1.447 178.087 176.600 0.066 0.000 1.045 64 E CA 0.842 57.276 56.400 0.056 0.000 0.868 64 E CB -0.369 29.363 29.700 0.053 0.000 0.885 64 E HN 0.496 nan 8.360 nan 0.000 0.505 65 A N 1.308 124.181 122.820 0.088 0.000 2.208 65 A HA -0.015 4.305 4.320 -0.000 0.000 0.209 65 A C 1.554 179.174 177.584 0.060 0.000 1.161 65 A CA 0.367 52.452 52.037 0.080 0.000 0.782 65 A CB 0.079 19.131 19.000 0.086 0.000 0.816 65 A HN -0.012 nan 8.150 nan 0.000 0.477 66 E N -0.479 119.757 120.200 0.059 0.000 2.526 66 E HA 0.095 4.445 4.350 -0.000 0.000 0.208 66 E C -0.043 176.577 176.600 0.034 0.000 0.997 66 E CA 0.003 56.430 56.400 0.044 0.000 0.961 66 E CB 0.426 30.154 29.700 0.045 0.000 1.030 66 E HN 0.470 nan 8.360 nan 0.000 0.483 67 R N 1.020 121.541 120.500 0.035 0.000 3.301 67 R HA 0.392 4.732 4.340 -0.000 0.000 0.286 67 R C 0.585 176.899 176.300 0.022 0.000 1.386 67 R CA 0.026 56.142 56.100 0.026 0.000 1.607 67 R CB 0.429 30.746 30.300 0.027 0.000 1.305 67 R HN 0.036 nan 8.270 nan 0.000 0.637 68 L N -1.350 119.883 121.223 0.017 0.000 1.352 68 L HA -0.110 4.230 4.340 -0.000 0.000 0.501 68 L C 0.751 177.621 176.870 0.001 0.000 0.787 68 L CA 0.301 55.145 54.840 0.006 0.000 2.185 68 L CB -0.309 41.755 42.059 0.008 0.000 1.278 68 L HN 0.136 nan 8.230 nan 0.000 0.482 69 K N 0.722 121.130 120.400 0.014 0.000 2.555 69 K HA 0.025 4.345 4.320 -0.000 0.000 0.193 69 K C 0.416 177.022 176.600 0.010 0.000 1.032 69 K CA 1.122 57.419 56.287 0.015 0.000 1.004 69 K CB 0.264 32.780 32.500 0.026 0.000 0.804 69 K HN 0.435 nan 8.250 nan 0.000 0.496 70 E N 0.139 120.344 120.200 0.007 0.000 2.526 70 E HA 0.019 4.369 4.350 -0.000 0.000 0.208 70 E C 1.415 178.016 176.600 0.002 0.000 0.997 70 E CA 0.081 56.484 56.400 0.006 0.000 0.961 70 E CB 0.541 30.245 29.700 0.007 0.000 1.030 70 E HN 0.465 nan 8.360 nan 0.000 0.483 71 I N -2.478 118.091 120.570 -0.001 0.000 3.790 71 I HA 0.069 4.239 4.170 -0.000 0.000 0.305 71 I C 0.686 176.803 176.117 0.000 0.000 1.253 71 I CA 0.191 61.490 61.300 -0.001 0.000 1.355 71 I CB 0.480 38.479 38.000 -0.001 0.000 1.137 71 I HN -0.117 nan 8.210 nan 0.000 0.435 72 L N 1.189 122.405 121.223 -0.012 0.000 2.808 72 L HA 0.298 4.638 4.340 -0.000 0.000 0.246 72 L C 1.568 178.431 176.870 -0.011 0.000 1.153 72 L CA 0.718 55.546 54.840 -0.021 0.000 0.956 72 L CB -0.060 41.957 42.059 -0.069 0.000 1.270 72 L HN 0.332 nan 8.230 nan 0.000 0.528 73 E N -0.679 119.521 120.200 -0.000 0.000 2.472 73 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 73 E C 1.215 177.820 176.600 0.009 0.000 1.033 73 E CA 0.579 56.983 56.400 0.007 0.000 0.886 73 E CB 0.499 30.205 29.700 0.010 0.000 0.944 73 E HN 0.402 nan 8.360 nan 0.000 0.492 74 N N -0.774 117.930 118.700 0.007 0.000 2.684 74 N HA 0.144 4.884 4.740 -0.000 0.000 0.220 74 N C -0.501 175.017 175.510 0.013 0.000 1.037 74 N CA -0.224 52.831 53.050 0.008 0.000 0.975 74 N CB 0.137 38.626 38.487 0.004 0.000 1.426 74 N HN 0.060 nan 8.380 nan 0.000 0.450 75 L N 1.734 122.967 121.223 0.017 0.000 2.452 75 L HA 0.355 4.695 4.340 -0.000 0.000 0.267 75 L C 0.128 177.026 176.870 0.047 0.000 1.188 75 L CA 0.366 55.227 54.840 0.036 0.000 0.821 75 L CB 0.421 42.508 42.059 0.047 0.000 1.102 75 L HN 0.440 nan 8.230 nan 0.000 0.470 76 T N 1.274 115.869 114.554 0.068 0.000 2.831 76 T HA 0.481 4.831 4.350 -0.000 0.000 0.287 76 T C 0.847 175.583 174.700 0.059 0.000 1.070 76 T CA -0.719 61.411 62.100 0.051 0.000 1.010 76 T CB 0.743 69.633 68.868 0.036 0.000 1.264 76 T HN 0.545 nan 8.240 nan 0.000 0.532 77 L N -0.060 121.172 121.223 0.016 0.000 2.187 77 L HA 0.283 4.623 4.340 -0.000 0.000 0.197 77 L C 0.382 177.248 176.870 -0.008 0.000 1.090 77 L CA 0.178 55.001 54.840 -0.029 0.000 0.781 77 L CB -0.487 41.548 42.059 -0.041 0.000 0.956 77 L HN 0.973 nan 8.230 nan 0.000 0.463 78 T N 1.784 116.346 114.554 0.012 0.000 0.593 78 T HA -0.130 4.220 4.350 -0.000 0.000 0.768 78 T C -0.595 174.110 174.700 0.009 0.000 0.991 78 T CA 0.096 62.207 62.100 0.019 0.000 4.047 78 T CB -0.404 68.480 68.868 0.027 0.000 2.286 78 T HN 0.007 nan 8.240 nan 0.000 0.395 79 I N 6.202 126.781 120.570 0.016 0.000 2.433 79 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 79 I C -1.895 174.232 176.117 0.016 0.000 1.001 79 I CA -2.913 58.395 61.300 0.012 0.000 1.119 79 I CB 1.648 39.659 38.000 0.019 0.000 1.289 79 I HN 0.279 nan 8.210 nan 0.000 0.438 80 P HA 0.031 nan 4.420 nan 0.000 0.246 80 P C 0.073 177.381 177.300 0.014 0.000 1.675 80 P CA 0.173 63.278 63.100 0.009 0.000 0.908 80 P CB -0.293 31.408 31.700 0.002 0.000 1.890 81 V N 1.361 121.290 119.914 0.025 0.000 2.655 81 V HA 0.031 4.151 4.120 -0.000 0.000 0.300 81 V C 1.205 177.320 176.094 0.036 0.000 1.044 81 V CA 0.086 62.410 62.300 0.040 0.000 1.095 81 V CB 0.426 32.283 31.823 0.058 0.000 0.952 81 V HN 0.215 nan 8.190 nan 0.000 0.485 82 R N 4.182 124.705 120.500 0.037 0.000 2.280 82 R HA 0.644 4.984 4.340 -0.000 0.000 0.326 82 R C -0.249 176.080 176.300 0.048 0.000 1.080 82 R CA 0.442 56.536 56.100 -0.010 0.000 1.002 82 R CB 0.541 30.799 30.300 -0.070 0.000 1.136 82 R HN 0.901 nan 8.270 nan 0.000 0.509 83 A N 2.306 125.189 122.820 0.106 0.000 4.028 83 A HA 0.735 5.055 4.320 -0.000 0.000 0.281 83 A C -1.193 176.542 177.584 0.251 0.000 1.061 83 A CA -0.296 51.972 52.037 0.384 0.000 0.580 83 A CB 0.793 20.032 19.000 0.398 0.000 1.662 83 A HN 0.642 nan 8.150 nan 0.000 0.781 84 G N -1.006 107.939 108.800 0.241 0.000 2.753 84 G HA2 0.546 4.506 3.960 -0.000 0.000 0.297 84 G HA3 0.546 4.506 3.960 -0.000 0.000 0.297 84 G C -0.148 174.800 174.900 0.079 0.000 1.430 84 G CA 0.631 45.812 45.100 0.136 0.000 1.040 84 G HN 0.930 nan 8.290 nan 0.000 0.530 85 E N -0.178 120.053 120.200 0.052 0.000 3.472 85 E HA -0.348 4.002 4.350 -0.000 0.000 0.466 85 E C 1.831 178.447 176.600 0.027 0.000 1.624 85 E CA 2.520 58.938 56.400 0.031 0.000 1.184 85 E CB -1.282 28.431 29.700 0.023 0.000 1.266 85 E HN 0.550 nan 8.360 nan 0.000 0.416 86 T N 2.328 116.893 114.554 0.017 0.000 3.374 86 T HA -0.047 4.303 4.350 -0.000 0.000 0.212 86 T C 0.988 175.699 174.700 0.019 0.000 0.981 86 T CA 0.818 62.926 62.100 0.013 0.000 2.269 86 T CB -0.226 68.644 68.868 0.002 0.000 1.403 86 T HN 0.144 nan 8.240 nan 0.000 0.350 87 K N 0.680 121.076 120.400 -0.006 0.000 2.285 87 K HA 0.094 4.414 4.320 -0.000 0.000 0.255 87 K C 0.788 177.384 176.600 -0.006 0.000 1.000 87 K CA -0.373 55.902 56.287 -0.020 0.000 0.887 87 K CB 0.127 32.582 32.500 -0.075 0.000 0.997 87 K HN 0.178 nan 8.250 nan 0.000 0.510 88 I N -0.150 120.424 120.570 0.005 0.000 4.457 88 I HA -0.018 4.152 4.170 -0.000 0.000 0.177 88 I C 1.055 177.202 176.117 0.049 0.000 1.579 88 I CA 0.455 61.802 61.300 0.078 0.000 0.982 88 I CB -0.581 37.467 38.000 0.080 0.000 1.833 88 I HN 0.672 nan 8.210 nan 0.000 0.852 89 Y N -0.975 119.331 120.300 0.010 0.000 2.710 89 Y HA 0.350 4.900 4.550 -0.000 0.000 0.278 89 Y C 0.649 176.552 175.900 0.004 0.000 1.014 89 Y CA 0.086 58.191 58.100 0.007 0.000 1.227 89 Y CB 1.074 39.538 38.460 0.006 0.000 1.408 89 Y HN 0.556 nan 8.280 nan 0.000 0.580 90 G N 0.598 109.474 108.800 0.126 0.000 5.114 90 G HA2 0.233 4.193 3.960 -0.000 0.000 0.209 90 G HA3 0.233 4.193 3.960 -0.000 0.000 0.209 90 G C -0.698 174.228 174.900 0.044 0.000 1.021 90 G CA -0.167 44.977 45.100 0.074 0.000 0.608 90 G HN 0.203 nan 8.290 nan 0.000 0.360 91 S N -0.961 114.757 115.700 0.029 0.000 4.234 91 S HA -0.138 4.332 4.470 -0.000 0.000 0.500 91 S C 0.617 175.221 174.600 0.007 0.000 1.062 91 S CA 0.179 58.385 58.200 0.011 0.000 0.852 91 S CB 0.618 63.814 63.200 -0.007 0.000 1.045 91 S HN 1.626 nan 8.310 nan 0.000 0.429 92 V N 5.270 125.186 119.914 0.003 0.000 2.470 92 V HA 0.492 4.612 4.120 -0.000 0.000 0.276 92 V C 0.928 177.011 176.094 -0.018 0.000 1.040 92 V CA 0.540 62.838 62.300 -0.003 0.000 1.008 92 V CB 0.344 32.168 31.823 0.001 0.000 0.990 92 V HN 1.304 nan 8.190 nan 0.000 0.477 93 T N 4.106 118.652 114.554 -0.014 0.000 2.943 93 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 93 T C 1.245 175.936 174.700 -0.015 0.000 1.015 93 T CA -0.145 61.945 62.100 -0.017 0.000 1.042 93 T CB 1.737 70.598 68.868 -0.011 0.000 1.055 93 T HN 0.997 nan 8.240 nan 0.000 0.500 94 A N 1.174 123.986 122.820 -0.014 0.000 2.024 94 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 94 A C 2.214 179.797 177.584 -0.001 0.000 1.164 94 A CA 1.426 53.461 52.037 -0.004 0.000 0.643 94 A CB -0.820 18.183 19.000 0.004 0.000 0.806 94 A HN 0.916 nan 8.150 nan 0.000 0.451 95 K N -0.334 120.065 120.400 -0.002 0.000 2.097 95 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 95 K C 1.285 177.882 176.600 -0.006 0.000 1.050 95 K CA 1.349 57.635 56.287 -0.001 0.000 0.938 95 K CB -0.286 32.213 32.500 -0.001 0.000 0.718 95 K HN 0.432 nan 8.250 nan 0.000 0.442 96 D N 1.602 121.997 120.400 -0.008 0.000 2.077 96 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 96 D C 1.991 178.280 176.300 -0.019 0.000 0.986 96 D CA 0.975 54.968 54.000 -0.011 0.000 0.829 96 D CB -0.504 40.291 40.800 -0.008 0.000 0.983 96 D HN 0.098 nan 8.370 nan 0.000 0.453 97 I N 1.095 121.654 120.570 -0.019 0.000 2.290 97 I HA -0.330 3.840 4.170 -0.000 0.000 0.253 97 I C 2.281 178.375 176.117 -0.037 0.000 1.112 97 I CA 1.314 62.598 61.300 -0.027 0.000 1.377 97 I CB -0.205 37.782 38.000 -0.021 0.000 1.060 97 I HN -0.027 nan 8.210 nan 0.000 0.428 98 A N -0.096 122.708 122.820 -0.026 0.000 1.871 98 A HA -0.150 4.170 4.320 -0.000 0.000 0.211 98 A C 2.198 179.762 177.584 -0.033 0.000 1.207 98 A CA 1.014 53.034 52.037 -0.030 0.000 0.620 98 A CB -0.557 18.438 19.000 -0.008 0.000 0.860 98 A HN 0.380 nan 8.150 nan 0.000 0.450 99 E N 0.240 120.426 120.200 -0.023 0.000 2.103 99 E HA -0.250 4.100 4.350 -0.000 0.000 0.229 99 E C 1.181 177.760 176.600 -0.035 0.000 1.061 99 E CA 1.506 57.892 56.400 -0.022 0.000 0.916 99 E CB -0.293 29.397 29.700 -0.016 0.000 0.806 99 E HN 0.493 nan 8.360 nan 0.000 0.489 100 A N 0.264 123.059 122.820 -0.042 0.000 3.077 100 A HA 0.248 4.568 4.320 -0.000 0.000 0.255 100 A C 0.538 178.063 177.584 -0.099 0.000 1.728 100 A CA 0.039 52.040 52.037 -0.059 0.000 1.383 100 A CB -0.024 18.948 19.000 -0.047 0.000 1.097 100 A HN 0.382 nan 8.150 nan 0.000 0.634 101 L N -0.575 120.582 121.223 -0.109 0.000 4.623 101 L HA 0.237 4.577 4.340 -0.000 0.000 0.468 101 L C 1.178 177.979 176.870 -0.114 0.000 0.911 101 L CA 1.551 56.294 54.840 -0.161 0.000 1.860 101 L CB -0.677 41.302 42.059 -0.132 0.000 2.029 101 L HN 0.233 nan 8.230 nan 0.000 0.620 102 S N -0.412 115.247 115.700 -0.068 0.000 2.577 102 S HA 0.295 4.765 4.470 -0.000 0.000 0.219 102 S C 1.330 175.915 174.600 -0.025 0.000 0.962 102 S CA 0.476 58.654 58.200 -0.036 0.000 0.921 102 S CB -0.070 63.116 63.200 -0.023 0.000 0.789 102 S HN 0.576 nan 8.310 nan 0.000 0.497 103 R N -0.846 119.630 120.500 -0.040 0.000 2.635 103 R HA 0.284 4.624 4.340 -0.000 0.000 0.241 103 R C 1.918 178.208 176.300 -0.017 0.000 0.941 103 R CA -0.078 56.009 56.100 -0.021 0.000 1.014 103 R CB -0.205 30.082 30.300 -0.022 0.000 1.517 103 R HN 0.292 nan 8.270 nan 0.000 0.594 104 Q N 0.276 120.038 119.800 -0.063 0.000 2.165 104 Q HA 0.006 4.346 4.340 -0.000 0.000 0.197 104 Q C 0.921 177.002 176.000 0.135 0.000 0.952 104 Q CA 1.409 57.183 55.803 -0.047 0.000 0.848 104 Q CB 0.401 29.003 28.738 -0.226 0.000 0.931 104 Q HN 0.535 nan 8.270 nan 0.000 0.470 105 H N -2.561 116.502 119.070 -0.012 0.000 2.247 105 H HA 0.405 4.961 4.556 0.000 0.000 0.267 105 H C 0.028 175.349 175.328 -0.012 0.000 0.952 105 H CA -0.039 56.002 56.048 -0.012 0.000 1.250 105 H CB 1.378 31.131 29.762 -0.016 0.000 1.441 105 H HN 0.264 nan 8.280 nan 0.000 0.553 106 G N 1.016 109.875 108.800 0.099 0.000 2.327 106 G HA2 0.171 4.131 3.960 -0.000 0.000 0.234 106 G HA3 0.171 4.131 3.960 -0.000 0.000 0.234 106 G C -1.387 173.530 174.900 0.028 0.000 1.884 106 G CA -0.453 44.673 45.100 0.043 0.000 1.132 106 G HN 0.237 nan 8.290 nan 0.000 0.633 107 V N 0.492 120.408 119.914 0.004 0.000 3.012 107 V HA 0.801 4.921 4.120 -0.000 0.000 0.307 107 V C 0.311 176.394 176.094 -0.019 0.000 1.166 107 V CA -0.603 61.693 62.300 -0.006 0.000 0.974 107 V CB 2.397 34.212 31.823 -0.013 0.000 1.040 107 V HN 0.636 nan 8.190 nan 0.000 0.428 108 T N 4.496 119.044 114.554 -0.011 0.000 2.929 108 T HA 0.912 5.262 4.350 -0.000 0.000 0.284 108 T C -0.708 173.992 174.700 -0.000 0.000 1.014 108 T CA -0.280 61.818 62.100 -0.004 0.000 1.051 108 T CB 1.469 70.343 68.868 0.010 0.000 1.028 108 T HN 0.492 nan 8.240 nan 0.000 0.485 109 I N -0.717 119.863 120.570 0.017 0.000 3.099 109 I HA 0.329 4.499 4.170 -0.000 0.000 0.308 109 I C -1.317 174.849 176.117 0.082 0.000 1.405 109 I CA -0.985 60.353 61.300 0.063 0.000 0.953 109 I CB 1.331 39.345 38.000 0.023 0.000 1.324 109 I HN 0.406 nan 8.210 nan 0.000 0.495 110 D N 4.499 124.978 120.400 0.131 0.000 2.316 110 D HA 0.212 4.852 4.640 -0.000 0.000 0.245 110 D C -1.666 174.685 176.300 0.086 0.000 1.171 110 D CA -1.068 52.983 54.000 0.085 0.000 0.856 110 D CB 1.534 42.372 40.800 0.063 0.000 1.090 110 D HN 0.342 nan 8.370 nan 0.000 0.476 111 P HA -0.162 nan 4.420 nan 0.000 0.227 111 P C 0.658 177.978 177.300 0.034 0.000 1.145 111 P CA 1.120 64.242 63.100 0.038 0.000 0.769 111 P CB 0.402 32.114 31.700 0.019 0.000 0.769 112 K N -1.080 119.339 120.400 0.031 0.000 2.335 112 K HA 0.149 4.469 4.320 -0.000 0.000 0.195 112 K C 1.636 178.229 176.600 -0.012 0.000 1.058 112 K CA -0.068 56.224 56.287 0.007 0.000 0.988 112 K CB 0.264 32.764 32.500 -0.001 0.000 0.880 112 K HN -0.076 nan 8.250 nan 0.000 0.513 113 R N 1.329 121.825 120.500 -0.006 0.000 2.346 113 R HA 0.153 4.493 4.340 -0.000 0.000 0.225 113 R C 1.338 177.587 176.300 -0.085 0.000 0.987 113 R CA 0.247 56.264 56.100 -0.138 0.000 1.106 113 R CB -0.328 29.805 30.300 -0.277 0.000 1.090 113 R HN 0.228 nan 8.270 nan 0.000 0.502 114 L N 0.088 121.350 121.223 0.066 0.000 2.591 114 L HA 0.162 4.502 4.340 -0.000 0.000 0.228 114 L C 0.660 177.566 176.870 0.060 0.000 1.133 114 L CA 0.094 55.017 54.840 0.139 0.000 0.880 114 L CB -0.253 41.866 42.059 0.100 0.000 1.033 114 L HN 0.107 nan 8.230 nan 0.000 0.450 115 A N 1.194 124.013 122.820 -0.002 0.000 2.511 115 A HA -0.222 4.098 4.320 -0.000 0.000 0.297 115 A C 0.056 177.636 177.584 -0.006 0.000 1.476 115 A CA 0.576 52.604 52.037 -0.014 0.000 0.757 115 A CB -1.801 17.188 19.000 -0.018 0.000 1.072 115 A HN 0.299 nan 8.150 nan 0.000 0.413 116 L N 0.626 121.842 121.223 -0.011 0.000 2.371 116 L HA 0.451 4.791 4.340 -0.000 0.000 0.262 116 L C 1.309 178.158 176.870 -0.036 0.000 1.054 116 L CA 0.407 55.230 54.840 -0.028 0.000 0.924 116 L CB 0.309 42.353 42.059 -0.026 0.000 1.295 116 L HN 0.586 nan 8.230 nan 0.000 0.441 117 E N 2.623 122.800 120.200 -0.038 0.000 2.130 117 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 117 E C -0.199 176.378 176.600 -0.038 0.000 0.998 117 E CA 1.321 57.700 56.400 -0.034 0.000 0.806 117 E CB 0.189 29.872 29.700 -0.030 0.000 0.738 117 E HN 0.562 nan 8.360 nan 0.000 0.459 118 K N -0.409 119.957 120.400 -0.055 0.000 2.533 118 K HA 0.238 4.558 4.320 -0.000 0.000 0.272 118 K C -2.522 174.034 176.600 -0.073 0.000 0.985 118 K CA -1.995 54.258 56.287 -0.056 0.000 0.876 118 K CB 2.301 34.769 32.500 -0.054 0.000 1.452 118 K HN -0.189 nan 8.250 nan 0.000 0.439 119 P HA 0.041 nan 4.420 nan 0.000 0.263 119 P C 0.420 177.672 177.300 -0.079 0.000 1.386 119 P CA 0.568 63.633 63.100 -0.058 0.000 0.797 119 P CB -0.194 31.485 31.700 -0.035 0.000 1.381 120 I N -1.579 118.915 120.570 -0.127 0.000 4.890 120 I HA -0.454 3.716 4.170 -0.000 0.000 0.038 120 I C 0.809 176.881 176.117 -0.076 0.000 0.635 120 I CA 1.822 63.017 61.300 -0.175 0.000 0.299 120 I CB -1.619 36.268 38.000 -0.189 0.000 0.370 120 I HN 0.162 nan 8.210 nan 0.000 0.150 121 K N 1.751 122.132 120.400 -0.031 0.000 3.239 121 K HA -0.178 4.142 4.320 -0.000 0.000 0.270 121 K C -0.532 176.086 176.600 0.029 0.000 1.049 121 K CA 1.465 57.752 56.287 0.000 0.000 0.769 121 K CB -0.626 31.865 32.500 -0.014 0.000 1.305 121 K HN 0.512 nan 8.250 nan 0.000 0.469 122 E N 0.767 121.014 120.200 0.078 0.000 3.127 122 E HA 0.086 4.436 4.350 -0.000 0.000 0.338 122 E C -0.430 176.300 176.600 0.217 0.000 1.049 122 E CA -0.498 55.981 56.400 0.132 0.000 0.864 122 E CB 0.777 30.573 29.700 0.159 0.000 1.247 122 E HN 0.250 nan 8.360 nan 0.000 0.452 123 L N 1.466 122.770 121.223 0.134 0.000 2.444 123 L HA 0.595 4.935 4.340 -0.000 0.000 0.251 123 L C 1.199 178.098 176.870 0.048 0.000 1.247 123 L CA 1.093 55.998 54.840 0.108 0.000 0.825 123 L CB 0.158 42.251 42.059 0.057 0.000 1.129 123 L HN 0.874 nan 8.230 nan 0.000 0.527 124 G N -0.235 108.543 108.800 -0.037 0.000 2.325 124 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.285 124 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.285 124 G C -1.437 173.331 174.900 -0.220 0.000 1.303 124 G CA -0.784 44.189 45.100 -0.211 0.000 0.970 124 G HN 0.402 nan 8.290 nan 0.000 0.490 125 E N 0.692 120.699 120.200 -0.321 0.000 2.400 125 E HA 0.330 4.680 4.350 -0.000 0.000 0.232 125 E C -1.127 175.347 176.600 -0.210 0.000 0.988 125 E CA -0.262 56.027 56.400 -0.186 0.000 0.823 125 E CB 0.617 30.246 29.700 -0.119 0.000 1.246 125 E HN 0.430 nan 8.360 nan 0.000 0.441 126 Y N 0.535 120.838 120.300 0.005 0.000 2.452 126 Y HA 0.111 4.661 4.550 0.000 0.000 0.348 126 Y C 0.795 176.699 175.900 0.006 0.000 0.985 126 Y CA -0.626 57.477 58.100 0.006 0.000 1.214 126 Y CB 0.927 39.390 38.460 0.006 0.000 1.136 126 Y HN 0.072 nan 8.280 nan 0.000 0.523 127 V N 6.594 126.600 119.914 0.153 0.000 2.125 127 V HA 0.067 4.187 4.120 -0.000 0.000 0.263 127 V C 0.396 176.548 176.094 0.096 0.000 1.365 127 V CA -0.317 62.040 62.300 0.095 0.000 1.276 127 V CB -0.909 30.947 31.823 0.055 0.000 1.350 127 V HN 0.635 nan 8.190 nan 0.000 0.487 128 L N 2.166 123.447 121.223 0.097 0.000 2.776 128 L HA 0.528 4.868 4.340 -0.000 0.000 0.165 128 L C 0.912 177.818 176.870 0.060 0.000 1.145 128 L CA 0.939 55.821 54.840 0.069 0.000 1.230 128 L CB 0.459 42.545 42.059 0.044 0.000 2.044 128 L HN 0.517 nan 8.230 nan 0.000 0.484 129 T N -2.153 112.439 114.554 0.062 0.000 2.868 129 T HA 0.365 4.715 4.350 -0.000 0.000 0.306 129 T C -1.419 173.361 174.700 0.133 0.000 1.224 129 T CA -0.257 61.889 62.100 0.077 0.000 1.012 129 T CB 1.530 70.426 68.868 0.046 0.000 1.221 129 T HN 0.241 nan 8.240 nan 0.000 0.499 130 Y N 1.392 121.677 120.300 -0.024 0.000 2.862 130 Y HA 0.820 5.370 4.550 0.000 0.000 0.347 130 Y C -0.038 175.833 175.900 -0.048 0.000 1.234 130 Y CA -0.921 57.158 58.100 -0.034 0.000 1.204 130 Y CB 0.941 39.379 38.460 -0.036 0.000 1.464 130 Y HN 0.577 nan 8.280 nan 0.000 0.710 131 K N 0.234 120.208 120.400 -0.711 0.000 2.735 131 K HA 0.312 4.632 4.320 -0.000 0.000 0.295 131 K C -2.906 173.322 176.600 -0.619 0.000 1.052 131 K CA -1.582 54.399 56.287 -0.509 0.000 0.853 131 K CB 2.277 34.580 32.500 -0.328 0.000 1.535 131 K HN 0.336 nan 8.250 nan 0.000 0.383 132 P HA 0.301 nan 4.420 nan 0.000 0.325 132 P C -0.621 176.404 177.300 -0.459 0.000 1.298 132 P CA 0.032 62.980 63.100 -0.253 0.000 0.771 132 P CB 0.413 32.112 31.700 -0.001 0.000 1.389 133 H N -3.352 115.694 119.070 -0.041 0.000 1.452 133 H HA -0.218 4.338 4.556 -0.000 0.000 0.090 133 H C -1.751 173.574 175.328 -0.006 0.000 0.952 133 H CA 0.279 56.316 56.048 -0.018 0.000 1.901 133 H CB -3.468 26.287 29.762 -0.013 0.000 2.257 133 H HN 0.238 nan 8.280 nan 0.000 0.961 134 P HA -0.025 nan 4.420 nan 0.000 0.227 134 P C -0.547 176.675 177.300 -0.130 0.000 1.036 134 P CA 1.156 64.241 63.100 -0.025 0.000 1.080 134 P CB -0.139 31.617 31.700 0.094 0.000 1.046 135 E N 1.064 121.224 120.200 -0.065 0.000 2.392 135 E HA 0.264 4.614 4.350 -0.000 0.000 0.259 135 E C -0.049 176.566 176.600 0.026 0.000 1.108 135 E CA -0.471 55.908 56.400 -0.035 0.000 0.916 135 E CB 0.857 30.550 29.700 -0.012 0.000 0.989 135 E HN 0.119 nan 8.360 nan 0.000 0.432 136 V N 3.573 123.544 119.914 0.096 0.000 2.443 136 V HA 0.307 4.427 4.120 -0.000 0.000 0.272 136 V C -2.613 173.536 176.094 0.093 0.000 1.002 136 V CA -2.350 60.004 62.300 0.090 0.000 0.840 136 V CB 1.318 33.193 31.823 0.087 0.000 1.042 136 V HN 0.500 nan 8.190 nan 0.000 0.446 137 P HA 0.382 nan 4.420 nan 0.000 0.276 137 P C -0.886 176.432 177.300 0.030 0.000 1.235 137 P CA 0.022 63.156 63.100 0.055 0.000 0.772 137 P CB 1.220 32.946 31.700 0.043 0.000 0.871 138 I N 1.426 122.012 120.570 0.026 0.000 2.441 138 I HA 0.435 4.605 4.170 -0.000 0.000 0.295 138 I C 0.523 176.658 176.117 0.029 0.000 0.994 138 I CA -0.895 60.408 61.300 0.005 0.000 1.144 138 I CB 1.299 39.278 38.000 -0.035 0.000 1.314 138 I HN 0.312 nan 8.210 nan 0.000 0.445 139 Q N 4.151 123.969 119.800 0.031 0.000 2.214 139 Q HA 0.722 5.062 4.340 -0.000 0.000 0.251 139 Q C -1.606 174.426 176.000 0.052 0.000 0.936 139 Q CA -0.857 54.975 55.803 0.050 0.000 0.894 139 Q CB 1.896 30.657 28.738 0.038 0.000 1.252 139 Q HN 0.688 nan 8.270 nan 0.000 0.448 140 L N 2.777 124.051 121.223 0.086 0.000 2.404 140 L HA 0.435 4.775 4.340 -0.000 0.000 0.272 140 L C -1.671 175.253 176.870 0.090 0.000 0.980 140 L CA -0.176 54.716 54.840 0.086 0.000 0.836 140 L CB 1.655 43.777 42.059 0.106 0.000 1.238 140 L HN 0.545 nan 8.230 nan 0.000 0.408 141 K N 5.511 125.943 120.400 0.053 0.000 2.299 141 K HA 0.468 4.788 4.320 -0.000 0.000 0.268 141 K C -0.784 175.842 176.600 0.044 0.000 1.075 141 K CA -0.690 55.618 56.287 0.035 0.000 0.936 141 K CB 1.117 33.628 32.500 0.019 0.000 1.228 141 K HN 0.496 nan 8.250 nan 0.000 0.454 142 V N 0.782 120.734 119.914 0.063 0.000 2.427 142 V HA 0.162 4.282 4.120 -0.000 0.000 0.268 142 V C 0.338 176.458 176.094 0.043 0.000 1.046 142 V CA -0.582 61.756 62.300 0.064 0.000 0.970 142 V CB 0.904 32.787 31.823 0.099 0.000 1.001 142 V HN 0.590 nan 8.190 nan 0.000 0.476 143 S N 3.865 119.585 115.700 0.034 0.000 2.501 143 S HA 0.695 5.165 4.470 -0.000 0.000 0.301 143 S C 0.113 174.730 174.600 0.028 0.000 1.096 143 S CA -0.616 57.600 58.200 0.026 0.000 1.063 143 S CB 1.643 64.854 63.200 0.020 0.000 1.042 143 S HN 0.638 nan 8.310 nan 0.000 0.494 144 V N 3.666 123.596 119.914 0.027 0.000 3.976 144 V HA 0.274 4.394 4.120 -0.000 0.000 0.288 144 V C 0.343 176.447 176.094 0.016 0.000 1.047 144 V CA -0.083 62.234 62.300 0.028 0.000 1.072 144 V CB -0.611 31.228 31.823 0.027 0.000 1.191 144 V HN 1.020 nan 8.190 nan 0.000 0.464 145 V N -2.105 117.813 119.914 0.007 0.000 3.615 145 V HA 0.265 4.385 4.120 -0.000 0.000 0.516 145 V C -0.214 175.874 176.094 -0.010 0.000 0.682 145 V CA 0.242 62.538 62.300 -0.006 0.000 2.071 145 V CB -1.729 30.092 31.823 -0.003 0.000 2.489 145 V HN 2.490 nan 8.190 nan 0.000 0.512 146 A N 0.000 122.808 122.820 -0.019 0.000 2.254 146 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486