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 1c2y_1_S DATA FIRST_RESID 1 DATA SEQUENCE MNELEGYVTK AQSFRFAIVV ARFNEFVTRR LMEGALDTFK KYSVNEDIDV DATA SEQUENCE VWVPGAYELG VTAQALGKSG KYHAIVCLGA VVKGDTSHYD AVVNSASSGV DATA SEQUENCE LSAGLNSGVP CVFGVLTCDN MDQAINRAGG KAGNKGAESA LTAIEMASLF DATA SEQUENCE EHHLK 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 2.420 121.133 118.700 0.022 0.000 2.621 2 N HA 0.243 4.983 4.740 -0.000 0.000 0.271 2 N C -1.454 174.081 175.510 0.041 0.000 1.181 2 N CA -0.464 52.605 53.050 0.031 0.000 0.805 2 N CB 0.811 39.316 38.487 0.029 0.000 1.351 2 N HN 0.703 nan 8.380 nan 0.000 0.539 3 E N 2.580 122.804 120.200 0.039 0.000 2.059 3 E HA 0.066 4.416 4.350 -0.000 0.000 0.262 3 E C -0.104 176.539 176.600 0.071 0.000 1.230 3 E CA 0.103 56.523 56.400 0.034 0.000 0.951 3 E CB 0.645 30.350 29.700 0.009 0.000 1.038 3 E HN 0.483 nan 8.360 nan 0.000 0.425 4 L N 3.867 125.153 121.223 0.105 0.000 2.356 4 L HA 0.233 4.573 4.340 -0.000 0.000 0.282 4 L C 0.469 177.374 176.870 0.058 0.000 1.132 4 L CA 0.067 55.067 54.840 0.267 0.000 0.923 4 L CB -0.134 42.112 42.059 0.312 0.000 1.278 4 L HN 0.482 nan 8.230 nan 0.000 0.436 5 E N 1.359 121.455 120.200 -0.174 0.000 2.235 5 E HA 0.567 4.917 4.350 -0.000 0.000 0.265 5 E C 0.104 176.318 176.600 -0.643 0.000 0.940 5 E CA -0.673 55.538 56.400 -0.315 0.000 0.819 5 E CB 2.058 31.605 29.700 -0.254 0.000 1.206 5 E HN 0.515 nan 8.360 nan 0.000 0.409 6 G N 0.902 109.446 108.800 -0.427 0.000 2.651 6 G HA2 0.192 4.152 3.960 -0.000 0.000 0.260 6 G HA3 0.192 4.152 3.960 -0.000 0.000 0.260 6 G C -1.289 173.358 174.900 -0.421 0.000 1.216 6 G CA -0.100 44.773 45.100 -0.377 0.000 0.913 6 G HN 0.396 nan 8.290 nan 0.000 0.535 7 Y N -0.973 119.277 120.300 -0.083 0.000 2.350 7 Y HA 0.355 4.905 4.550 -0.000 0.000 0.338 7 Y C 0.777 176.685 175.900 0.013 0.000 0.961 7 Y CA -0.592 57.502 58.100 -0.010 0.000 1.100 7 Y CB 2.364 40.854 38.460 0.050 0.000 1.179 7 Y HN 0.227 nan 8.280 nan 0.000 0.454 8 V N 2.134 122.171 119.914 0.205 0.000 3.235 8 V HA -0.106 4.014 4.120 -0.000 0.000 0.259 8 V C 1.300 177.570 176.094 0.293 0.000 1.133 8 V CA 2.002 64.413 62.300 0.185 0.000 1.128 8 V CB -0.110 31.807 31.823 0.155 0.000 0.757 8 V HN 1.020 nan 8.190 nan 0.000 0.469 9 T N 0.407 115.119 114.554 0.264 0.000 2.896 9 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 9 T C 1.303 176.108 174.700 0.176 0.000 1.050 9 T CA 1.045 63.262 62.100 0.194 0.000 1.140 9 T CB -0.229 68.719 68.868 0.133 0.000 0.877 9 T HN 0.685 nan 8.240 nan 0.000 0.457 10 K N 2.025 122.540 120.400 0.192 0.000 3.277 10 K HA 0.606 4.926 4.320 -0.000 0.000 0.280 10 K C 1.327 178.157 176.600 0.384 0.000 1.182 10 K CA -0.181 56.235 56.287 0.215 0.000 1.219 10 K CB -0.036 32.557 32.500 0.156 0.000 1.373 10 K HN 0.175 nan 8.250 nan 0.000 0.392 11 A N 2.069 125.093 122.820 0.340 0.000 1.822 11 A HA -0.253 4.067 4.320 -0.000 0.000 0.214 11 A C 2.019 179.889 177.584 0.477 0.000 1.245 11 A CA 1.414 53.714 52.037 0.438 0.000 0.608 11 A CB -0.701 18.535 19.000 0.392 0.000 0.896 11 A HN 0.747 nan 8.150 nan 0.000 0.457 12 Q N 1.152 121.135 119.800 0.305 0.000 2.269 12 Q HA -0.382 3.958 4.340 -0.000 0.000 0.221 12 Q C 1.740 177.816 176.000 0.127 0.000 1.064 12 Q CA 3.597 59.518 55.803 0.198 0.000 0.971 12 Q CB -2.156 26.654 28.738 0.120 0.000 1.087 12 Q HN 0.846 nan 8.270 nan 0.000 0.444 13 S N -0.264 115.468 115.700 0.053 0.000 2.442 13 S HA 0.030 4.500 4.470 -0.000 0.000 0.236 13 S C 0.720 175.139 174.600 -0.301 0.000 1.007 13 S CA 0.447 58.546 58.200 -0.169 0.000 0.965 13 S CB -0.457 62.535 63.200 -0.346 0.000 0.773 13 S HN 0.316 nan 8.310 nan 0.000 0.504 14 F N 1.694 121.521 119.950 -0.204 0.000 2.370 14 F HA 0.635 5.162 4.527 -0.000 0.000 0.319 14 F C 0.766 176.350 175.800 -0.359 0.000 1.129 14 F CA -1.191 56.515 58.000 -0.491 0.000 1.109 14 F CB 0.609 39.123 39.000 -0.811 0.000 1.262 14 F HN -0.047 nan 8.300 nan 0.000 0.534 15 R N 1.137 121.645 120.500 0.013 0.000 2.439 15 R HA 0.601 4.941 4.340 -0.000 0.000 0.310 15 R C -1.980 174.199 176.300 -0.201 0.000 0.955 15 R CA -0.254 55.820 56.100 -0.043 0.000 0.853 15 R CB 0.562 30.857 30.300 -0.008 0.000 1.171 15 R HN 0.474 nan 8.270 nan 0.000 0.449 16 F N 1.851 121.897 119.950 0.159 0.000 2.631 16 F HA 0.842 5.369 4.527 -0.000 0.000 0.328 16 F C -0.148 175.585 175.800 -0.111 0.000 1.067 16 F CA -0.934 57.075 58.000 0.014 0.000 0.969 16 F CB 2.407 41.201 39.000 -0.342 0.000 1.332 16 F HN 0.586 nan 8.300 nan 0.000 0.490 17 A N 1.379 124.154 122.820 -0.076 0.000 2.455 17 A HA 0.821 5.141 4.320 -0.000 0.000 0.300 17 A C -1.656 175.807 177.584 -0.202 0.000 1.040 17 A CA -0.472 51.332 52.037 -0.387 0.000 0.697 17 A CB 0.965 19.289 19.000 -1.127 0.000 1.265 17 A HN 0.526 nan 8.150 nan 0.000 0.407 18 I N 1.361 121.826 120.570 -0.175 0.000 2.460 18 I HA 0.562 4.732 4.170 -0.000 0.000 0.298 18 I C -0.387 175.602 176.117 -0.214 0.000 0.989 18 I CA -0.537 60.679 61.300 -0.140 0.000 1.173 18 I CB 2.082 40.015 38.000 -0.112 0.000 1.338 18 I HN 0.333 nan 8.210 nan 0.000 0.456 19 V N 6.057 125.850 119.914 -0.201 0.000 2.483 19 V HA 0.675 4.795 4.120 -0.000 0.000 0.297 19 V C -0.455 175.502 176.094 -0.228 0.000 1.027 19 V CA -0.820 61.358 62.300 -0.203 0.000 0.855 19 V CB 1.646 33.387 31.823 -0.136 0.000 0.995 19 V HN 0.521 nan 8.190 nan 0.000 0.424 20 V N 1.511 121.235 119.914 -0.316 0.000 2.735 20 V HA 1.021 5.141 4.120 -0.000 0.000 0.310 20 V C 0.178 176.241 176.094 -0.052 0.000 1.061 20 V CA -0.897 61.230 62.300 -0.288 0.000 0.913 20 V CB 1.720 33.197 31.823 -0.577 0.000 1.005 20 V HN 1.085 nan 8.190 nan 0.000 0.428 21 A N 3.260 126.120 122.820 0.066 0.000 2.331 21 A HA 0.620 4.939 4.320 -0.000 0.000 0.283 21 A C 1.011 178.818 177.584 0.371 0.000 1.142 21 A CA -0.468 51.696 52.037 0.211 0.000 0.812 21 A CB 0.766 19.856 19.000 0.150 0.000 1.074 21 A HN 1.034 nan 8.150 nan 0.000 0.497 22 R N 1.643 122.393 120.500 0.417 0.000 2.148 22 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 22 R C -0.021 176.430 176.300 0.253 0.000 1.088 22 R CA 0.273 56.576 56.100 0.339 0.000 0.985 22 R CB -0.148 30.229 30.300 0.128 0.000 0.880 22 R HN 0.672 nan 8.270 nan 0.000 0.451 23 F N 2.793 122.818 119.950 0.125 0.000 2.623 23 F HA -0.089 4.438 4.527 -0.000 0.000 0.383 23 F C 0.498 176.361 175.800 0.105 0.000 1.077 23 F CA 0.822 58.878 58.000 0.093 0.000 1.268 23 F CB 0.300 39.351 39.000 0.084 0.000 1.053 23 F HN 0.261 nan 8.300 nan 0.000 0.571 24 N N 2.796 121.585 118.700 0.149 0.000 2.747 24 N HA -0.277 4.463 4.740 -0.000 0.000 0.249 24 N C 1.435 177.072 175.510 0.212 0.000 1.107 24 N CA 1.200 54.383 53.050 0.223 0.000 0.707 24 N CB -1.241 37.467 38.487 0.367 0.000 1.054 24 N HN 0.913 nan 8.380 nan 0.000 0.555 25 E N -0.292 120.004 120.200 0.159 0.000 2.136 25 E HA -0.255 4.095 4.350 -0.000 0.000 0.202 25 E C 1.617 178.314 176.600 0.163 0.000 1.019 25 E CA 1.648 58.148 56.400 0.165 0.000 0.819 25 E CB -0.241 29.506 29.700 0.079 0.000 0.739 25 E HN 0.499 nan 8.360 nan 0.000 0.458 26 F N 0.158 120.133 119.950 0.041 0.000 2.176 26 F HA -0.277 4.250 4.527 -0.000 0.000 0.301 26 F C 1.793 177.622 175.800 0.049 0.000 1.071 26 F CA 1.674 59.694 58.000 0.034 0.000 1.289 26 F CB 0.057 39.067 39.000 0.017 0.000 1.028 26 F HN -0.042 nan 8.300 nan 0.000 0.494 27 V N -0.987 119.061 119.914 0.223 0.000 2.521 27 V HA -0.158 3.962 4.120 -0.000 0.000 0.239 27 V C 2.373 178.509 176.094 0.070 0.000 1.053 27 V CA 1.487 63.871 62.300 0.140 0.000 1.073 27 V CB -0.877 31.058 31.823 0.188 0.000 0.746 27 V HN 0.435 nan 8.190 nan 0.000 0.476 28 T N -0.127 114.495 114.554 0.112 0.000 2.653 28 T HA -0.367 3.983 4.350 -0.000 0.000 0.268 28 T C 1.922 176.667 174.700 0.076 0.000 1.035 28 T CA 2.085 64.239 62.100 0.091 0.000 1.154 28 T CB -0.424 68.538 68.868 0.157 0.000 0.862 28 T HN 0.250 nan 8.240 nan 0.000 0.441 29 R N 1.074 121.655 120.500 0.135 0.000 2.115 29 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 29 R C 2.889 179.206 176.300 0.027 0.000 1.133 29 R CA 1.627 57.813 56.100 0.144 0.000 0.935 29 R CB -0.230 30.128 30.300 0.095 0.000 0.853 29 R HN 0.270 nan 8.270 nan 0.000 0.433 30 R N 0.077 120.557 120.500 -0.033 0.000 2.094 30 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 30 R C 2.217 178.490 176.300 -0.044 0.000 1.137 30 R CA 1.330 57.395 56.100 -0.057 0.000 0.943 30 R CB -1.284 28.965 30.300 -0.084 0.000 0.850 30 R HN 0.227 nan 8.270 nan 0.000 0.433 31 L N 1.290 122.490 121.223 -0.038 0.000 1.997 31 L HA -0.231 4.109 4.340 -0.000 0.000 0.216 31 L C 2.538 179.360 176.870 -0.081 0.000 1.074 31 L CA 1.893 56.699 54.840 -0.057 0.000 0.763 31 L CB -0.724 41.305 42.059 -0.051 0.000 0.890 31 L HN 0.249 nan 8.230 nan 0.000 0.434 32 M N -0.783 118.767 119.600 -0.083 0.000 2.059 32 M HA -0.252 4.228 4.480 -0.000 0.000 0.259 32 M C 2.108 178.369 176.300 -0.065 0.000 1.072 32 M CA 2.020 57.255 55.300 -0.109 0.000 1.117 32 M CB -0.597 31.899 32.600 -0.173 0.000 1.320 32 M HN 0.365 nan 8.290 nan 0.000 0.408 33 E N -0.136 120.044 120.200 -0.035 0.000 2.114 33 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 33 E C 1.904 178.485 176.600 -0.032 0.000 1.008 33 E CA 1.395 57.786 56.400 -0.015 0.000 0.810 33 E CB -0.565 29.129 29.700 -0.010 0.000 0.739 33 E HN 0.781 nan 8.360 nan 0.000 0.456 34 G N 1.131 109.896 108.800 -0.057 0.000 2.433 34 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 34 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 34 G C 1.712 176.533 174.900 -0.130 0.000 1.186 34 G CA 1.038 46.089 45.100 -0.081 0.000 0.779 34 G HN 0.377 nan 8.290 nan 0.000 0.543 35 A N 0.369 123.091 122.820 -0.164 0.000 1.873 35 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 35 A C 2.405 179.848 177.584 -0.235 0.000 1.193 35 A CA 1.787 53.650 52.037 -0.290 0.000 0.629 35 A CB -0.628 18.243 19.000 -0.215 0.000 0.826 35 A HN 0.320 nan 8.150 nan 0.000 0.447 36 L N 0.547 121.774 121.223 0.007 0.000 1.956 36 L HA -0.251 4.089 4.340 -0.000 0.000 0.216 36 L C 2.363 179.309 176.870 0.127 0.000 1.073 36 L CA 2.588 57.533 54.840 0.175 0.000 0.762 36 L CB -0.889 41.229 42.059 0.099 0.000 0.889 36 L HN 0.618 nan 8.230 nan 0.000 0.433 37 D N -1.437 118.987 120.400 0.039 0.000 2.160 37 D HA -0.258 4.382 4.640 -0.000 0.000 0.189 37 D C 1.812 178.135 176.300 0.038 0.000 1.003 37 D CA 2.292 56.315 54.000 0.038 0.000 0.846 37 D CB 0.088 40.892 40.800 0.007 0.000 0.949 37 D HN 0.377 nan 8.370 nan 0.000 0.446 38 T N 0.135 114.650 114.554 -0.066 0.000 2.685 38 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 38 T C 1.770 176.466 174.700 -0.007 0.000 1.034 38 T CA 1.342 63.385 62.100 -0.095 0.000 1.149 38 T CB -0.528 68.133 68.868 -0.345 0.000 0.860 38 T HN 0.139 nan 8.240 nan 0.000 0.449 39 F N 1.761 121.704 119.950 -0.011 0.000 2.046 39 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 39 F C 2.396 178.263 175.800 0.111 0.000 1.123 39 F CA 1.129 59.135 58.000 0.010 0.000 1.199 39 F CB -0.544 38.444 39.000 -0.019 0.000 0.972 39 F HN -0.017 nan 8.300 nan 0.000 0.474 40 K N 0.521 121.104 120.400 0.304 0.000 2.032 40 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 40 K C 2.016 178.713 176.600 0.161 0.000 1.048 40 K CA 1.375 57.781 56.287 0.198 0.000 0.927 40 K CB -0.859 31.724 32.500 0.139 0.000 0.712 40 K HN 0.218 nan 8.250 nan 0.000 0.441 41 K N -0.083 120.411 120.400 0.156 0.000 2.173 41 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 41 K C 0.709 177.326 176.600 0.028 0.000 1.046 41 K CA 1.336 57.683 56.287 0.099 0.000 0.929 41 K CB -0.103 32.488 32.500 0.151 0.000 0.720 41 K HN 0.073 nan 8.250 nan 0.000 0.453 42 Y N 1.256 121.587 120.300 0.051 0.000 2.882 42 Y HA 0.071 4.621 4.550 -0.000 0.000 0.361 42 Y C 0.624 176.591 175.900 0.110 0.000 1.058 42 Y CA 0.141 58.281 58.100 0.066 0.000 1.575 42 Y CB -0.378 38.110 38.460 0.046 0.000 1.383 42 Y HN 0.217 nan 8.280 nan 0.000 0.515 43 S N -2.740 113.037 115.700 0.128 0.000 2.967 43 S HA -0.262 4.207 4.470 -0.000 0.000 0.297 43 S C 0.341 175.044 174.600 0.171 0.000 1.312 43 S CA 0.677 58.948 58.200 0.117 0.000 1.163 43 S CB -2.287 60.957 63.200 0.073 0.000 1.377 43 S HN 0.268 nan 8.310 nan 0.000 0.724 44 V N 2.086 122.152 119.914 0.252 0.000 2.655 44 V HA 0.524 4.644 4.120 -0.000 0.000 0.300 44 V C 0.214 176.422 176.094 0.189 0.000 1.044 44 V CA 0.240 62.703 62.300 0.271 0.000 1.095 44 V CB 1.306 33.376 31.823 0.411 0.000 0.952 44 V HN 0.622 nan 8.190 nan 0.000 0.485 45 N N 4.551 123.338 118.700 0.145 0.000 2.599 45 N HA 0.369 5.109 4.740 -0.000 0.000 0.283 45 N C -0.745 174.805 175.510 0.066 0.000 1.160 45 N CA -0.282 52.825 53.050 0.096 0.000 0.869 45 N CB 1.768 40.300 38.487 0.076 0.000 1.448 45 N HN 0.820 nan 8.380 nan 0.000 0.535 46 E N 1.407 121.642 120.200 0.058 0.000 3.042 46 E HA 0.068 4.418 4.350 -0.000 0.000 0.144 46 E C -1.240 175.385 176.600 0.042 0.000 0.893 46 E CA -0.144 56.279 56.400 0.039 0.000 1.422 46 E CB 0.085 29.805 29.700 0.033 0.000 0.997 46 E HN 0.514 nan 8.360 nan 0.000 0.420 47 D N 1.829 122.255 120.400 0.044 0.000 2.706 47 D HA -0.200 4.440 4.640 -0.000 0.000 0.230 47 D C 0.283 176.603 176.300 0.034 0.000 1.184 47 D CA 0.917 54.941 54.000 0.041 0.000 0.628 47 D CB -0.761 40.064 40.800 0.041 0.000 1.019 47 D HN 0.498 nan 8.370 nan 0.000 0.415 48 I N -1.836 118.738 120.570 0.006 0.000 3.384 48 I HA -0.219 3.951 4.170 -0.000 0.000 0.354 48 I C -0.013 176.104 176.117 -0.001 0.000 1.101 48 I CA 0.610 61.895 61.300 -0.024 0.000 1.738 48 I CB -0.240 37.640 38.000 -0.199 0.000 1.174 48 I HN 0.037 nan 8.210 nan 0.000 0.442 49 D N 6.180 126.591 120.400 0.019 0.000 2.308 49 D HA 0.488 5.128 4.640 -0.000 0.000 0.251 49 D C 0.227 176.468 176.300 -0.099 0.000 1.127 49 D CA -0.245 53.752 54.000 -0.005 0.000 0.876 49 D CB 1.471 42.299 40.800 0.047 0.000 1.176 49 D HN 0.662 nan 8.370 nan 0.000 0.446 50 V N 0.098 119.959 119.914 -0.088 0.000 2.378 50 V HA 0.578 4.698 4.120 -0.000 0.000 0.288 50 V C -0.371 175.609 176.094 -0.190 0.000 1.016 50 V CA -0.892 61.296 62.300 -0.187 0.000 0.840 50 V CB 1.450 33.141 31.823 -0.219 0.000 0.994 50 V HN 0.238 nan 8.190 nan 0.000 0.431 51 V N 5.057 124.838 119.914 -0.222 0.000 2.370 51 V HA 0.431 4.551 4.120 -0.000 0.000 0.283 51 V C -0.539 175.468 176.094 -0.146 0.000 1.023 51 V CA -0.427 61.804 62.300 -0.114 0.000 0.857 51 V CB 1.251 33.028 31.823 -0.076 0.000 0.985 51 V HN 0.969 nan 8.190 nan 0.000 0.443 52 W N 4.449 125.751 121.300 0.004 0.000 2.351 52 W HA 0.636 5.296 4.660 -0.000 0.000 0.311 52 W C -0.064 176.467 176.519 0.020 0.000 1.168 52 W CA -0.574 56.779 57.345 0.012 0.000 1.200 52 W CB 1.763 31.232 29.460 0.016 0.000 1.221 52 W HN 0.550 nan 8.180 nan 0.000 0.519 53 V N 2.555 122.649 119.914 0.300 0.000 2.823 53 V HA 0.538 4.658 4.120 -0.000 0.000 0.312 53 V C -1.767 174.467 176.094 0.234 0.000 1.072 53 V CA -2.464 59.959 62.300 0.204 0.000 0.937 53 V CB 2.087 33.986 31.823 0.128 0.000 1.013 53 V HN 0.407 nan 8.190 nan 0.000 0.430 54 P HA 0.054 nan 4.420 nan 0.000 0.214 54 P C 0.684 178.124 177.300 0.233 0.000 1.163 54 P CA 1.879 65.090 63.100 0.185 0.000 0.883 54 P CB 0.235 32.016 31.700 0.135 0.000 0.788 55 G N -2.165 106.753 108.800 0.196 0.000 2.533 55 G HA2 0.477 4.437 3.960 -0.000 0.000 0.304 55 G HA3 0.477 4.437 3.960 -0.000 0.000 0.304 55 G C 0.891 175.866 174.900 0.125 0.000 1.263 55 G CA 0.060 45.267 45.100 0.178 0.000 0.964 55 G HN 0.122 nan 8.290 nan 0.000 0.479 56 A N 0.259 123.116 122.820 0.062 0.000 1.986 56 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 56 A C 1.902 179.518 177.584 0.053 0.000 1.171 56 A CA 2.049 54.096 52.037 0.017 0.000 0.640 56 A CB -0.811 18.160 19.000 -0.048 0.000 0.811 56 A HN 0.838 nan 8.150 nan 0.000 0.451 57 Y N 0.699 120.983 120.300 -0.027 0.000 2.151 57 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 57 Y C 2.305 178.207 175.900 0.004 0.000 1.166 57 Y CA 2.367 60.459 58.100 -0.012 0.000 1.163 57 Y CB -0.155 38.303 38.460 -0.003 0.000 0.974 57 Y HN 0.385 nan 8.280 nan 0.000 0.511 58 E N 0.255 120.589 120.200 0.222 0.000 2.118 58 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 58 E C 2.243 178.878 176.600 0.057 0.000 0.992 58 E CA 1.339 57.826 56.400 0.145 0.000 0.804 58 E CB -0.635 29.144 29.700 0.133 0.000 0.741 58 E HN 0.517 nan 8.360 nan 0.000 0.458 59 L N 0.088 121.324 121.223 0.021 0.000 2.030 59 L HA -0.321 4.019 4.340 -0.000 0.000 0.222 59 L C 2.315 179.172 176.870 -0.022 0.000 1.082 59 L CA 1.690 56.519 54.840 -0.019 0.000 0.785 59 L CB -1.476 40.551 42.059 -0.054 0.000 0.895 59 L HN 0.325 nan 8.230 nan 0.000 0.439 60 G N 0.552 109.326 108.800 -0.043 0.000 2.812 60 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 60 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 60 G C 1.567 176.460 174.900 -0.012 0.000 1.287 60 G CA 2.400 47.474 45.100 -0.043 0.000 0.796 60 G HN 0.373 nan 8.290 nan 0.000 0.649 61 V N -1.208 118.708 119.914 0.004 0.000 2.332 61 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 61 V C 2.709 178.817 176.094 0.023 0.000 1.055 61 V CA 3.014 65.327 62.300 0.022 0.000 1.038 61 V CB -1.635 30.212 31.823 0.040 0.000 0.651 61 V HN 0.378 nan 8.190 nan 0.000 0.450 62 T N 1.176 115.744 114.554 0.023 0.000 2.635 62 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 62 T C 2.203 176.905 174.700 0.003 0.000 1.040 62 T CA 2.434 64.544 62.100 0.018 0.000 1.156 62 T CB -0.762 68.115 68.868 0.015 0.000 0.863 62 T HN 0.830 nan 8.240 nan 0.000 0.430 63 A N 1.346 124.162 122.820 -0.007 0.000 1.858 63 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 63 A C 2.276 179.868 177.584 0.013 0.000 1.190 63 A CA 2.306 54.336 52.037 -0.012 0.000 0.617 63 A CB -1.083 17.909 19.000 -0.012 0.000 0.827 63 A HN 0.533 nan 8.150 nan 0.000 0.443 64 Q N -0.013 119.797 119.800 0.018 0.000 2.084 64 Q HA -0.269 4.071 4.340 -0.000 0.000 0.215 64 Q C 1.976 177.999 176.000 0.039 0.000 1.020 64 Q CA 3.281 59.101 55.803 0.028 0.000 0.887 64 Q CB -0.700 28.051 28.738 0.023 0.000 0.975 64 Q HN 0.614 nan 8.270 nan 0.000 0.413 65 A N 0.344 123.188 122.820 0.039 0.000 1.829 65 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 65 A C 2.189 179.819 177.584 0.075 0.000 1.207 65 A CA 1.864 53.931 52.037 0.051 0.000 0.622 65 A CB -1.244 17.785 19.000 0.048 0.000 0.846 65 A HN 0.521 nan 8.150 nan 0.000 0.447 66 L N -0.598 120.673 121.223 0.080 0.000 2.064 66 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 66 L C 2.766 179.758 176.870 0.203 0.000 1.077 66 L CA 1.494 56.424 54.840 0.151 0.000 0.766 66 L CB -1.236 40.815 42.059 -0.013 0.000 0.890 66 L HN 0.589 nan 8.230 nan 0.000 0.435 67 G N -0.095 108.775 108.800 0.116 0.000 2.433 67 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 67 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 67 G C 1.652 176.610 174.900 0.096 0.000 1.186 67 G CA 0.522 45.690 45.100 0.115 0.000 0.779 67 G HN 0.306 nan 8.290 nan 0.000 0.543 68 K N 0.944 121.387 120.400 0.072 0.000 2.280 68 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 68 K C 2.741 179.365 176.600 0.039 0.000 1.047 68 K CA 1.123 57.440 56.287 0.051 0.000 0.942 68 K CB -0.060 32.465 32.500 0.041 0.000 0.739 68 K HN 0.462 nan 8.250 nan 0.000 0.457 69 S N -0.107 115.627 115.700 0.057 0.000 2.547 69 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 69 S C 1.596 176.172 174.600 -0.039 0.000 0.980 69 S CA 0.758 58.970 58.200 0.021 0.000 0.941 69 S CB -0.409 62.824 63.200 0.054 0.000 0.763 69 S HN 0.443 nan 8.310 nan 0.000 0.532 70 G N 1.736 110.523 108.800 -0.022 0.000 2.200 70 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.268 70 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.268 70 G C 0.867 175.651 174.900 -0.194 0.000 0.986 70 G CA 1.061 46.118 45.100 -0.072 0.000 0.677 70 G HN 0.638 nan 8.290 nan 0.000 0.532 71 K N -1.305 118.914 120.400 -0.303 0.000 2.167 71 K HA 0.119 4.439 4.320 -0.000 0.000 0.203 71 K C 0.611 176.741 176.600 -0.784 0.000 1.052 71 K CA 0.908 56.836 56.287 -0.599 0.000 0.956 71 K CB 0.115 32.113 32.500 -0.838 0.000 0.735 71 K HN 0.555 nan 8.250 nan 0.000 0.451 72 Y N -0.846 119.345 120.300 -0.182 0.000 2.528 72 Y HA 0.212 4.762 4.550 -0.000 0.000 0.335 72 Y C 1.102 176.845 175.900 -0.262 0.000 1.093 72 Y CA -0.890 57.085 58.100 -0.209 0.000 1.134 72 Y CB 0.911 39.335 38.460 -0.059 0.000 1.253 72 Y HN -0.070 nan 8.280 nan 0.000 0.478 73 H N 0.241 119.354 119.070 0.072 0.000 2.547 73 H HA 0.593 5.149 4.556 -0.000 0.000 0.272 73 H C -0.155 175.241 175.328 0.115 0.000 0.971 73 H CA 0.629 56.727 56.048 0.083 0.000 1.245 73 H CB 0.598 30.404 29.762 0.073 0.000 1.440 73 H HN 0.606 nan 8.280 nan 0.000 0.540 74 A N 1.308 124.315 122.820 0.311 0.000 2.555 74 A HA 0.504 4.824 4.320 -0.000 0.000 0.297 74 A C -1.453 176.317 177.584 0.310 0.000 1.060 74 A CA -0.838 51.380 52.037 0.301 0.000 0.710 74 A CB 1.232 20.457 19.000 0.375 0.000 1.282 74 A HN 0.192 nan 8.150 nan 0.000 0.399 75 I N 0.351 121.003 120.570 0.137 0.000 2.465 75 I HA 0.791 4.961 4.170 -0.000 0.000 0.291 75 I C -0.699 175.428 176.117 0.016 0.000 1.014 75 I CA -1.140 60.182 61.300 0.036 0.000 1.093 75 I CB 0.858 38.828 38.000 -0.050 0.000 1.267 75 I HN 0.486 nan 8.210 nan 0.000 0.431 76 V N 6.180 126.092 119.914 -0.003 0.000 2.398 76 V HA 0.536 4.656 4.120 -0.000 0.000 0.286 76 V C -0.288 175.753 176.094 -0.088 0.000 1.026 76 V CA -0.137 62.139 62.300 -0.039 0.000 0.868 76 V CB 1.266 33.072 31.823 -0.028 0.000 0.982 76 V HN 0.992 nan 8.190 nan 0.000 0.443 77 C N 7.626 126.859 119.300 -0.112 0.000 2.303 77 C HA 0.754 5.214 4.460 -0.000 0.000 0.326 77 C C -0.361 174.504 174.990 -0.209 0.000 1.285 77 C CA -1.044 57.883 59.018 -0.151 0.000 1.675 77 C CB 0.163 27.820 27.740 -0.138 0.000 2.289 77 C HN 0.699 nan 8.230 nan 0.000 0.512 78 L N 2.949 124.054 121.223 -0.197 0.000 2.342 78 L HA 0.982 5.322 4.340 -0.000 0.000 0.271 78 L C 0.548 177.319 176.870 -0.165 0.000 1.008 78 L CA 0.506 55.227 54.840 -0.197 0.000 0.818 78 L CB 1.643 43.599 42.059 -0.172 0.000 1.296 78 L HN 1.059 nan 8.230 nan 0.000 0.427 79 G N 0.928 109.634 108.800 -0.156 0.000 2.451 79 G HA2 0.748 4.708 3.960 -0.000 0.000 0.292 79 G HA3 0.748 4.708 3.960 -0.000 0.000 0.292 79 G C -2.286 172.574 174.900 -0.066 0.000 1.427 79 G CA 0.008 45.059 45.100 -0.083 0.000 0.792 79 G HN 0.770 nan 8.290 nan 0.000 0.498 80 A N -0.799 122.028 122.820 0.011 0.000 2.456 80 A HA 0.757 5.077 4.320 -0.000 0.000 0.288 80 A C -1.256 176.368 177.584 0.068 0.000 1.042 80 A CA -0.217 51.846 52.037 0.044 0.000 0.738 80 A CB 1.800 20.858 19.000 0.096 0.000 1.266 80 A HN 2.149 nan 8.150 nan 0.000 0.407 81 V N 5.084 125.029 119.914 0.050 0.000 2.325 81 V HA 0.620 4.740 4.120 -0.000 0.000 0.280 81 V C -0.297 175.938 176.094 0.235 0.000 1.016 81 V CA -0.382 61.951 62.300 0.054 0.000 0.818 81 V CB 1.153 32.933 31.823 -0.072 0.000 1.019 81 V HN 1.433 nan 8.190 nan 0.000 0.434 82 V N 3.789 123.847 119.914 0.241 0.000 2.583 82 V HA 0.504 4.624 4.120 -0.000 0.000 0.287 82 V C 0.549 176.774 176.094 0.218 0.000 1.051 82 V CA -0.720 61.719 62.300 0.231 0.000 1.010 82 V CB 1.092 33.004 31.823 0.147 0.000 0.988 82 V HN 0.968 nan 8.190 nan 0.000 0.478 83 K N 3.799 124.159 120.400 -0.067 0.000 2.021 83 K HA 0.236 4.556 4.320 -0.000 0.000 0.238 83 K C 1.308 177.792 176.600 -0.194 0.000 1.149 83 K CA 0.635 56.571 56.287 -0.585 0.000 1.105 83 K CB -0.283 31.567 32.500 -1.084 0.000 1.246 83 K HN 1.025 nan 8.250 nan 0.000 0.307 84 G N 3.176 111.962 108.800 -0.024 0.000 2.454 84 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.214 84 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.214 84 G C 0.520 175.410 174.900 -0.017 0.000 1.217 84 G CA 0.954 46.059 45.100 0.008 0.000 0.799 84 G HN 0.629 nan 8.290 nan 0.000 0.538 85 D N -1.370 119.033 120.400 0.004 0.000 2.874 85 D HA 0.079 4.719 4.640 -0.000 0.000 0.165 85 D C 1.169 177.482 176.300 0.023 0.000 1.410 85 D CA 0.679 54.682 54.000 0.005 0.000 1.561 85 D CB -0.465 40.346 40.800 0.019 0.000 1.417 85 D HN 0.350 nan 8.370 nan 0.000 0.196 86 T N -0.072 114.524 114.554 0.069 0.000 2.698 86 T HA 0.076 4.426 4.350 -0.000 0.000 0.295 86 T C 1.477 176.269 174.700 0.153 0.000 1.007 86 T CA 0.353 62.513 62.100 0.101 0.000 0.980 86 T CB 0.958 69.899 68.868 0.122 0.000 1.036 86 T HN 0.149 nan 8.240 nan 0.000 0.526 87 S N -0.812 114.970 115.700 0.136 0.000 2.500 87 S HA -0.222 4.248 4.470 -0.000 0.000 0.239 87 S C 1.816 176.518 174.600 0.169 0.000 0.989 87 S CA 0.944 59.232 58.200 0.146 0.000 0.951 87 S CB -1.111 62.139 63.200 0.084 0.000 0.759 87 S HN 0.811 nan 8.310 nan 0.000 0.523 88 H N 0.542 119.672 119.070 0.100 0.000 2.362 88 H HA -0.223 4.333 4.556 -0.000 0.000 0.294 88 H C 1.734 177.121 175.328 0.098 0.000 1.113 88 H CA 2.231 58.326 56.048 0.078 0.000 1.253 88 H CB -0.746 29.055 29.762 0.064 0.000 1.363 88 H HN 0.705 nan 8.280 nan 0.000 0.494 89 Y N 2.132 122.522 120.300 0.151 0.000 2.014 89 Y HA -0.318 4.232 4.550 -0.000 0.000 0.272 89 Y C 2.367 178.298 175.900 0.052 0.000 1.164 89 Y CA 2.356 60.506 58.100 0.084 0.000 1.114 89 Y CB -0.668 37.828 38.460 0.060 0.000 0.961 89 Y HN 0.219 nan 8.280 nan 0.000 0.489 90 D N 0.519 120.970 120.400 0.085 0.000 2.127 90 D HA -0.330 4.310 4.640 -0.000 0.000 0.190 90 D C 2.337 178.583 176.300 -0.090 0.000 1.000 90 D CA 1.865 55.833 54.000 -0.053 0.000 0.839 90 D CB -0.971 39.866 40.800 0.063 0.000 0.955 90 D HN 0.534 nan 8.370 nan 0.000 0.446 91 A N 1.211 124.000 122.820 -0.052 0.000 1.882 91 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 91 A C 2.690 180.257 177.584 -0.028 0.000 1.253 91 A CA 2.809 54.806 52.037 -0.066 0.000 0.664 91 A CB -1.176 17.718 19.000 -0.178 0.000 0.838 91 A HN 0.176 nan 8.150 nan 0.000 0.460 92 V N -0.526 119.377 119.914 -0.019 0.000 2.220 92 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 92 V C 2.562 178.619 176.094 -0.061 0.000 1.049 92 V CA 2.143 64.466 62.300 0.040 0.000 1.003 92 V CB -1.170 30.666 31.823 0.021 0.000 0.634 92 V HN 0.405 nan 8.190 nan 0.000 0.444 93 V N 0.963 120.771 119.914 -0.177 0.000 2.277 93 V HA -0.356 3.764 4.120 -0.000 0.000 0.253 93 V C 2.344 178.376 176.094 -0.103 0.000 1.067 93 V CA 2.514 64.694 62.300 -0.199 0.000 1.047 93 V CB -0.995 30.571 31.823 -0.428 0.000 0.649 93 V HN 0.608 nan 8.190 nan 0.000 0.447 94 N N 0.173 118.806 118.700 -0.111 0.000 2.039 94 N HA -0.129 4.611 4.740 -0.000 0.000 0.193 94 N C 2.097 177.547 175.510 -0.100 0.000 1.044 94 N CA 1.877 54.872 53.050 -0.092 0.000 0.847 94 N CB -0.663 37.778 38.487 -0.076 0.000 1.030 94 N HN 0.445 nan 8.380 nan 0.000 0.422 95 S N 1.428 117.049 115.700 -0.132 0.000 2.372 95 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 95 S C 2.153 176.602 174.600 -0.251 0.000 1.044 95 S CA 1.436 59.470 58.200 -0.277 0.000 1.050 95 S CB -0.536 62.336 63.200 -0.547 0.000 0.901 95 S HN 0.539 nan 8.310 nan 0.000 0.447 96 A N 1.311 124.040 122.820 -0.152 0.000 1.849 96 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 96 A C 2.334 179.981 177.584 0.105 0.000 1.202 96 A CA 2.349 54.358 52.037 -0.046 0.000 0.629 96 A CB -1.543 17.456 19.000 -0.001 0.000 0.834 96 A HN 0.491 nan 8.150 nan 0.000 0.447 97 S N -0.751 115.075 115.700 0.210 0.000 2.369 97 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 97 S C 2.376 176.970 174.600 -0.011 0.000 1.043 97 S CA 2.466 60.751 58.200 0.143 0.000 1.074 97 S CB -0.739 62.350 63.200 -0.185 0.000 0.962 97 S HN 0.760 nan 8.310 nan 0.000 0.433 98 S N 0.339 115.998 115.700 -0.067 0.000 2.359 98 S HA -0.092 4.378 4.470 -0.000 0.000 0.223 98 S C 2.026 176.592 174.600 -0.057 0.000 1.039 98 S CA 2.079 60.233 58.200 -0.076 0.000 1.042 98 S CB -1.459 61.686 63.200 -0.091 0.000 0.915 98 S HN 0.759 nan 8.310 nan 0.000 0.439 99 G N 0.986 109.740 108.800 -0.076 0.000 2.545 99 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 99 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 99 G C 1.537 176.428 174.900 -0.014 0.000 1.218 99 G CA 1.330 46.387 45.100 -0.070 0.000 0.787 99 G HN 0.499 nan 8.290 nan 0.000 0.571 100 V N 0.668 120.602 119.914 0.034 0.000 2.380 100 V HA -0.188 3.932 4.120 -0.000 0.000 0.251 100 V C 2.710 178.835 176.094 0.050 0.000 1.063 100 V CA 1.782 64.126 62.300 0.073 0.000 1.055 100 V CB -0.569 31.379 31.823 0.209 0.000 0.657 100 V HN 0.336 nan 8.190 nan 0.000 0.455 101 L N 0.202 121.439 121.223 0.024 0.000 1.948 101 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 101 L C 2.641 179.513 176.870 0.003 0.000 1.074 101 L CA 2.421 57.259 54.840 -0.005 0.000 0.753 101 L CB -1.016 41.017 42.059 -0.044 0.000 0.888 101 L HN 0.302 nan 8.230 nan 0.000 0.432 102 S N 0.035 115.730 115.700 -0.007 0.000 2.381 102 S HA -0.343 4.127 4.470 -0.000 0.000 0.230 102 S C 2.047 176.654 174.600 0.012 0.000 1.052 102 S CA 1.595 59.794 58.200 -0.002 0.000 1.068 102 S CB -1.015 62.178 63.200 -0.013 0.000 0.918 102 S HN 0.702 nan 8.310 nan 0.000 0.448 103 A N 1.668 124.496 122.820 0.013 0.000 1.849 103 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 103 A C 2.443 180.050 177.584 0.038 0.000 1.202 103 A CA 2.138 54.189 52.037 0.024 0.000 0.629 103 A CB -1.749 17.263 19.000 0.020 0.000 0.834 103 A HN 0.557 nan 8.150 nan 0.000 0.447 104 G N -0.354 108.470 108.800 0.040 0.000 2.513 104 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 104 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 104 G C 1.431 176.373 174.900 0.071 0.000 1.160 104 G CA 1.303 46.435 45.100 0.055 0.000 0.767 104 G HN 0.340 nan 8.290 nan 0.000 0.571 105 L N 0.995 122.250 121.223 0.054 0.000 1.976 105 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 105 L C 2.696 179.600 176.870 0.057 0.000 1.071 105 L CA 1.689 56.563 54.840 0.056 0.000 0.746 105 L CB -1.520 40.559 42.059 0.034 0.000 0.890 105 L HN 0.212 nan 8.230 nan 0.000 0.432 106 N N 0.205 118.930 118.700 0.043 0.000 2.104 106 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 106 N C 1.990 177.530 175.510 0.051 0.000 1.024 106 N CA 1.692 54.765 53.050 0.040 0.000 0.853 106 N CB -0.408 38.097 38.487 0.029 0.000 1.008 106 N HN 0.431 nan 8.380 nan 0.000 0.424 107 S N -0.950 114.786 115.700 0.060 0.000 2.461 107 S HA 0.137 4.607 4.470 -0.000 0.000 0.228 107 S C 1.602 176.261 174.600 0.097 0.000 1.005 107 S CA 0.786 59.029 58.200 0.071 0.000 0.942 107 S CB -0.275 62.969 63.200 0.074 0.000 0.776 107 S HN 0.468 nan 8.310 nan 0.000 0.514 108 G N 0.344 109.214 108.800 0.117 0.000 2.155 108 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 108 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 108 G C -0.001 175.053 174.900 0.257 0.000 0.983 108 G CA 0.297 45.501 45.100 0.173 0.000 0.676 108 G HN 0.856 nan 8.290 nan 0.000 0.528 109 V N 0.476 120.499 119.914 0.183 0.000 2.495 109 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 109 V C -1.993 174.150 176.094 0.081 0.000 1.031 109 V CA -2.090 60.308 62.300 0.163 0.000 0.871 109 V CB 2.115 34.016 31.823 0.131 0.000 0.988 109 V HN 0.031 nan 8.190 nan 0.000 0.432 110 P HA 0.121 nan 4.420 nan 0.000 0.262 110 P C -0.792 176.501 177.300 -0.011 0.000 1.199 110 P CA 0.091 63.135 63.100 -0.093 0.000 0.763 110 P CB 0.075 31.613 31.700 -0.270 0.000 0.790 111 C N 4.750 124.052 119.300 0.003 0.000 2.293 111 C HA 0.306 4.766 4.460 -0.000 0.000 0.323 111 C C 0.280 175.281 174.990 0.019 0.000 1.240 111 C CA -0.722 58.306 59.018 0.016 0.000 1.497 111 C CB 0.478 28.234 27.740 0.027 0.000 2.171 111 C HN 0.319 nan 8.230 nan 0.000 0.465 112 V N 3.618 123.533 119.914 0.001 0.000 2.488 112 V HA 0.104 4.224 4.120 -0.000 0.000 0.277 112 V C 0.075 176.185 176.094 0.028 0.000 1.046 112 V CA -0.054 62.248 62.300 0.003 0.000 0.986 112 V CB 0.489 32.282 31.823 -0.050 0.000 0.989 112 V HN 0.774 nan 8.190 nan 0.000 0.475 113 F N 4.808 124.717 119.950 -0.070 0.000 2.619 113 F HA 0.526 5.053 4.527 -0.000 0.000 0.350 113 F C 1.103 176.861 175.800 -0.069 0.000 1.259 113 F CA -0.507 57.453 58.000 -0.066 0.000 1.204 113 F CB 0.101 39.064 39.000 -0.062 0.000 1.556 113 F HN 0.523 nan 8.300 nan 0.000 0.650 114 G N 5.329 113.951 108.800 -0.298 0.000 4.198 114 G HA2 0.403 4.363 3.960 -0.000 0.000 0.282 114 G HA3 0.403 4.363 3.960 -0.000 0.000 0.282 114 G C -1.160 173.519 174.900 -0.368 0.000 1.262 114 G CA -0.190 44.763 45.100 -0.245 0.000 1.473 114 G HN 0.502 nan 8.290 nan 0.000 0.624 115 V N 1.425 120.955 119.914 -0.639 0.000 2.487 115 V HA 0.619 4.739 4.120 -0.000 0.000 0.298 115 V C -0.311 175.643 176.094 -0.233 0.000 1.028 115 V CA -1.108 60.882 62.300 -0.516 0.000 0.860 115 V CB 1.474 32.859 31.823 -0.731 0.000 0.991 115 V HN 0.232 nan 8.190 nan 0.000 0.427 116 L N 5.898 127.067 121.223 -0.089 0.000 2.380 116 L HA 0.484 4.824 4.340 -0.000 0.000 0.273 116 L C 0.798 177.706 176.870 0.063 0.000 1.138 116 L CA 0.257 55.108 54.840 0.018 0.000 0.832 116 L CB 1.510 43.591 42.059 0.036 0.000 1.124 116 L HN 0.927 nan 8.230 nan 0.000 0.454 117 T N -1.954 112.673 114.554 0.121 0.000 3.697 117 T HA 0.276 4.626 4.350 -0.000 0.000 0.260 117 T C -0.003 174.847 174.700 0.251 0.000 0.998 117 T CA -0.619 61.585 62.100 0.173 0.000 1.128 117 T CB -0.357 68.587 68.868 0.128 0.000 1.082 117 T HN 0.438 nan 8.240 nan 0.000 0.541 118 C N 1.381 120.794 119.300 0.189 0.000 2.470 118 C HA 0.395 4.855 4.460 -0.000 0.000 0.350 118 C C 1.736 176.801 174.990 0.124 0.000 1.341 118 C CA -0.423 58.679 59.018 0.139 0.000 2.440 118 C CB 0.825 28.619 27.740 0.090 0.000 2.295 118 C HN 0.627 nan 8.230 nan 0.000 0.645 119 D N 0.837 121.255 120.400 0.029 0.000 2.121 119 D HA -0.016 4.624 4.640 -0.000 0.000 0.209 119 D C 0.319 176.597 176.300 -0.037 0.000 0.981 119 D CA 1.239 55.194 54.000 -0.074 0.000 0.875 119 D CB -0.413 40.333 40.800 -0.089 0.000 1.016 119 D HN 0.773 nan 8.370 nan 0.000 0.452 120 N N -0.053 118.639 118.700 -0.014 0.000 2.515 120 N HA 0.087 4.827 4.740 -0.000 0.000 0.279 120 N C 0.716 176.240 175.510 0.023 0.000 1.164 120 N CA -0.422 52.626 53.050 -0.003 0.000 0.982 120 N CB 1.232 39.713 38.487 -0.010 0.000 1.170 120 N HN -0.182 nan 8.380 nan 0.000 0.474 121 M N 0.510 120.123 119.600 0.021 0.000 2.089 121 M HA -0.253 4.227 4.480 -0.000 0.000 0.257 121 M C 1.424 177.745 176.300 0.035 0.000 1.071 121 M CA 1.780 57.099 55.300 0.031 0.000 1.096 121 M CB -1.002 31.594 32.600 -0.007 0.000 1.330 121 M HN 0.852 nan 8.290 nan 0.000 0.403 122 D N -0.855 119.555 120.400 0.017 0.000 2.133 122 D HA -0.255 4.385 4.640 -0.000 0.000 0.192 122 D C 1.781 178.102 176.300 0.035 0.000 1.001 122 D CA 2.091 56.105 54.000 0.022 0.000 0.844 122 D CB -0.155 40.651 40.800 0.009 0.000 0.944 122 D HN 0.658 nan 8.370 nan 0.000 0.447 123 Q N 0.336 120.155 119.800 0.031 0.000 2.112 123 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 123 Q C 2.373 178.401 176.000 0.047 0.000 0.987 123 Q CA 1.734 57.558 55.803 0.035 0.000 0.858 123 Q CB -0.233 28.526 28.738 0.034 0.000 0.905 123 Q HN 0.332 nan 8.270 nan 0.000 0.420 124 A N 1.401 124.257 122.820 0.060 0.000 1.851 124 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 124 A C 2.042 179.671 177.584 0.075 0.000 1.195 124 A CA 1.566 53.646 52.037 0.072 0.000 0.622 124 A CB -0.764 18.292 19.000 0.093 0.000 0.831 124 A HN 0.314 nan 8.150 nan 0.000 0.444 125 I N 0.984 121.608 120.570 0.091 0.000 2.181 125 I HA -0.309 3.861 4.170 -0.000 0.000 0.247 125 I C 1.954 178.112 176.117 0.069 0.000 1.081 125 I CA 1.651 63.015 61.300 0.107 0.000 1.340 125 I CB -1.810 36.259 38.000 0.115 0.000 1.036 125 I HN 0.402 nan 8.210 nan 0.000 0.417 126 N N 0.653 119.383 118.700 0.051 0.000 2.244 126 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 126 N C 1.798 177.323 175.510 0.024 0.000 1.016 126 N CA 0.765 53.835 53.050 0.034 0.000 0.866 126 N CB -0.060 38.443 38.487 0.027 0.000 0.980 126 N HN 0.350 nan 8.380 nan 0.000 0.430 127 R N 0.888 121.405 120.500 0.027 0.000 2.236 127 R HA 0.120 4.460 4.340 -0.000 0.000 0.208 127 R C 0.663 176.966 176.300 0.005 0.000 1.036 127 R CA 0.035 56.144 56.100 0.015 0.000 1.001 127 R CB -0.331 29.981 30.300 0.020 0.000 0.896 127 R HN 0.054 nan 8.270 nan 0.000 0.464 128 A N 0.387 123.217 122.820 0.017 0.000 3.258 128 A HA 0.480 4.800 4.320 -0.000 0.000 0.275 128 A C 0.731 178.314 177.584 -0.002 0.000 1.452 128 A CA 0.258 52.298 52.037 0.005 0.000 1.120 128 A CB -0.522 18.492 19.000 0.023 0.000 1.107 128 A HN 0.336 nan 8.150 nan 0.000 0.651 129 G N -1.061 107.735 108.800 -0.008 0.000 2.130 129 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.216 129 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.216 129 G C 0.636 175.538 174.900 0.003 0.000 0.999 129 G CA 0.213 45.307 45.100 -0.009 0.000 0.686 129 G HN 1.373 nan 8.290 nan 0.000 0.515 130 G N -0.212 108.594 108.800 0.010 0.000 2.736 130 G HA2 0.612 4.572 3.960 -0.000 0.000 0.229 130 G HA3 0.612 4.572 3.960 -0.000 0.000 0.229 130 G C 1.014 175.919 174.900 0.009 0.000 1.380 130 G CA 0.165 45.275 45.100 0.016 0.000 1.040 130 G HN 0.792 nan 8.290 nan 0.000 0.568 131 K N -1.052 119.354 120.400 0.011 0.000 2.555 131 K HA 0.283 4.603 4.320 -0.000 0.000 0.193 131 K C 1.352 177.954 176.600 0.004 0.000 1.032 131 K CA 1.104 57.395 56.287 0.007 0.000 1.004 131 K CB 0.195 32.699 32.500 0.008 0.000 0.804 131 K HN 0.261 nan 8.250 nan 0.000 0.496 132 A N 1.157 123.980 122.820 0.005 0.000 2.387 132 A HA 0.470 4.790 4.320 -0.000 0.000 0.234 132 A C 0.920 178.501 177.584 -0.004 0.000 1.253 132 A CA 0.172 52.211 52.037 0.003 0.000 0.894 132 A CB -0.211 18.795 19.000 0.009 0.000 0.963 132 A HN 0.556 nan 8.150 nan 0.000 0.508 133 G N 0.052 108.848 108.800 -0.007 0.000 2.527 133 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.227 133 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.227 133 G C -0.514 174.373 174.900 -0.022 0.000 1.291 133 G CA -0.056 45.034 45.100 -0.017 0.000 0.904 133 G HN 0.933 nan 8.290 nan 0.000 0.577 134 N N 0.144 118.822 118.700 -0.037 0.000 2.577 134 N HA 0.271 5.011 4.740 -0.000 0.000 0.275 134 N C 0.849 176.319 175.510 -0.067 0.000 1.091 134 N CA -0.204 52.818 53.050 -0.047 0.000 0.843 134 N CB 1.602 40.056 38.487 -0.055 0.000 1.295 134 N HN 0.729 nan 8.380 nan 0.000 0.530 135 K N 2.117 122.482 120.400 -0.057 0.000 2.063 135 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 135 K C 1.639 178.173 176.600 -0.110 0.000 1.048 135 K CA 1.850 58.094 56.287 -0.071 0.000 0.928 135 K CB -0.217 32.251 32.500 -0.052 0.000 0.713 135 K HN 0.652 nan 8.250 nan 0.000 0.442 136 G N 0.682 109.416 108.800 -0.111 0.000 2.586 136 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 136 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 136 G C 1.549 176.328 174.900 -0.202 0.000 1.216 136 G CA 1.443 46.456 45.100 -0.145 0.000 0.786 136 G HN 0.466 nan 8.290 nan 0.000 0.583 137 A N 0.845 123.552 122.820 -0.188 0.000 1.873 137 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 137 A C 2.189 179.601 177.584 -0.286 0.000 1.193 137 A CA 2.266 54.156 52.037 -0.244 0.000 0.629 137 A CB -0.643 18.255 19.000 -0.169 0.000 0.826 137 A HN 0.519 nan 8.150 nan 0.000 0.447 138 E N -0.045 120.030 120.200 -0.208 0.000 2.070 138 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 138 E C 2.346 178.805 176.600 -0.236 0.000 1.004 138 E CA 1.608 57.889 56.400 -0.199 0.000 0.805 138 E CB -0.259 29.362 29.700 -0.130 0.000 0.744 138 E HN 0.611 nan 8.360 nan 0.000 0.451 139 S N 0.791 116.360 115.700 -0.218 0.000 2.359 139 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 139 S C 2.123 176.533 174.600 -0.317 0.000 1.035 139 S CA 1.069 59.140 58.200 -0.215 0.000 1.018 139 S CB -0.382 62.711 63.200 -0.179 0.000 0.876 139 S HN 0.432 nan 8.310 nan 0.000 0.448 140 A N 2.396 124.929 122.820 -0.477 0.000 1.851 140 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 140 A C 2.111 179.251 177.584 -0.741 0.000 1.195 140 A CA 1.431 52.951 52.037 -0.862 0.000 0.622 140 A CB -1.039 17.165 19.000 -1.326 0.000 0.831 140 A HN 0.408 nan 8.150 nan 0.000 0.444 141 L N 0.044 120.884 121.223 -0.638 0.000 2.021 141 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 141 L C 2.444 179.076 176.870 -0.397 0.000 1.074 141 L CA 2.953 57.449 54.840 -0.574 0.000 0.760 141 L CB -1.731 40.026 42.059 -0.503 0.000 0.889 141 L HN 0.456 nan 8.230 nan 0.000 0.433 142 T N 0.359 114.726 114.554 -0.312 0.000 2.746 142 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 142 T C 1.949 176.525 174.700 -0.208 0.000 1.039 142 T CA 1.483 63.450 62.100 -0.222 0.000 1.142 142 T CB -0.314 68.452 68.868 -0.170 0.000 0.866 142 T HN 0.574 nan 8.240 nan 0.000 0.444 143 A N 1.363 124.044 122.820 -0.232 0.000 1.873 143 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 143 A C 2.236 179.748 177.584 -0.121 0.000 1.193 143 A CA 1.651 53.594 52.037 -0.157 0.000 0.629 143 A CB -0.952 17.934 19.000 -0.191 0.000 0.826 143 A HN 0.537 nan 8.150 nan 0.000 0.447 144 I N -0.887 119.523 120.570 -0.268 0.000 2.052 144 I HA -0.346 3.824 4.170 -0.000 0.000 0.235 144 I C 2.636 178.672 176.117 -0.135 0.000 1.046 144 I CA 2.162 63.378 61.300 -0.140 0.000 1.308 144 I CB -0.625 37.263 38.000 -0.186 0.000 1.031 144 I HN 0.579 nan 8.210 nan 0.000 0.395 145 E N 0.568 120.674 120.200 -0.157 0.000 2.086 145 E HA -0.290 4.060 4.350 -0.000 0.000 0.200 145 E C 2.339 178.859 176.600 -0.134 0.000 1.012 145 E CA 1.730 58.049 56.400 -0.135 0.000 0.812 145 E CB 0.044 29.659 29.700 -0.143 0.000 0.743 145 E HN 0.278 nan 8.360 nan 0.000 0.453 146 M N 0.322 119.827 119.600 -0.159 0.000 2.086 146 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 146 M C 2.444 178.592 176.300 -0.253 0.000 1.067 146 M CA 1.621 56.781 55.300 -0.233 0.000 1.116 146 M CB -1.409 31.018 32.600 -0.290 0.000 1.348 146 M HN 0.267 nan 8.290 nan 0.000 0.407 147 A N -0.102 122.615 122.820 -0.172 0.000 1.849 147 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 147 A C 2.481 180.008 177.584 -0.096 0.000 1.202 147 A CA 2.951 54.908 52.037 -0.134 0.000 0.629 147 A CB -1.413 17.450 19.000 -0.229 0.000 0.834 147 A HN 0.517 nan 8.150 nan 0.000 0.447 148 S N -0.716 114.808 115.700 -0.293 0.000 2.372 148 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 148 S C 1.974 176.703 174.600 0.215 0.000 1.044 148 S CA 1.923 60.109 58.200 -0.024 0.000 1.050 148 S CB -0.636 62.561 63.200 -0.006 0.000 0.901 148 S HN 0.625 nan 8.310 nan 0.000 0.447 149 L N 0.599 121.909 121.223 0.145 0.000 2.013 149 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 149 L C 2.041 179.351 176.870 0.732 0.000 1.073 149 L CA 2.068 57.076 54.840 0.279 0.000 0.753 149 L CB -0.928 41.257 42.059 0.211 0.000 0.890 149 L HN 0.335 nan 8.230 nan 0.000 0.432 150 F N 0.026 120.190 119.950 0.357 0.000 2.202 150 F HA -0.106 4.421 4.527 -0.000 0.000 0.301 150 F C 1.293 177.204 175.800 0.185 0.000 1.082 150 F CA 0.737 58.952 58.000 0.358 0.000 1.313 150 F CB -0.689 38.467 39.000 0.260 0.000 1.024 150 F HN 0.206 nan 8.300 nan 0.000 0.495 151 E N -0.734 119.730 120.200 0.440 0.000 2.731 151 E HA 0.172 4.522 4.350 -0.000 0.000 0.220 151 E C 0.728 177.555 176.600 0.378 0.000 1.087 151 E CA 0.029 56.620 56.400 0.318 0.000 1.020 151 E CB -0.221 29.688 29.700 0.348 0.000 1.339 151 E HN 0.317 nan 8.360 nan 0.000 0.444 152 H N -0.264 118.914 119.070 0.179 0.000 1.807 152 H HA -0.109 4.447 4.556 -0.000 0.000 0.116 152 H C 0.660 176.087 175.328 0.166 0.000 0.915 152 H CA 1.155 57.329 56.048 0.209 0.000 0.423 152 H CB 0.035 29.985 29.762 0.314 0.000 0.323 152 H HN 0.423 nan 8.280 nan 0.000 0.218 153 H N 1.829 121.059 119.070 0.265 0.000 2.379 153 H HA 0.304 4.859 4.556 -0.000 0.000 0.308 153 H C 2.263 177.601 175.328 0.016 0.000 1.047 153 H CA 1.780 57.886 56.048 0.098 0.000 1.371 153 H CB -0.112 29.812 29.762 0.269 0.000 1.449 153 H HN 0.139 nan 8.280 nan 0.000 0.564 154 L N 0.109 120.635 121.223 -1.162 0.000 3.437 154 L HA -0.413 3.927 4.340 -0.000 0.000 0.069 154 L C -0.212 176.135 176.870 -0.872 0.000 4.438 154 L CA 3.120 57.410 54.840 -0.917 0.000 0.479 154 L CB -1.566 40.299 42.059 -0.324 0.000 3.549 154 L HN 0.767 nan 8.230 nan 0.000 0.729 155 K N 0.000 120.162 120.400 -0.396 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.222 56.287 -0.109 0.000 0.838 155 K CB 0.000 32.453 32.500 -0.079 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543