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 3exz_1_B DATA FIRST_RESID 15 DATA SEQUENCE GLFLEDLAVG DRFDSARHRV EAAAIKAFAG EFDPQPFHLD EEAARHSLFG DATA SEQUENCE GLAASGWHTA AITXRLLVTS GLPLAQGIIG AGTELSWPNP TRPGDELHVE DATA SEQUENCE TTVLAITPSK SRPDRAIVTC QSDTLNQRGE VVQRSTAKVV VFRRPLE 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 15 G C 0.000 174.785 174.900 -0.192 0.000 0.946 15 G CA 0.000 45.002 45.100 -0.164 0.000 0.502 16 L N -0.029 121.053 121.223 -0.236 0.000 2.343 16 L HA 0.774 5.114 4.340 0.000 0.000 0.275 16 L C -0.295 176.401 176.870 -0.290 0.000 1.056 16 L CA -0.517 54.237 54.840 -0.143 0.000 0.804 16 L CB 1.018 43.040 42.059 -0.062 0.000 1.203 16 L HN 0.467 nan 8.230 nan 0.000 0.440 17 F N 0.747 120.711 119.950 0.024 0.000 2.572 17 F HA 0.358 4.885 4.527 0.000 0.000 0.342 17 F C 1.370 177.192 175.800 0.036 0.000 1.064 17 F CA -0.674 57.347 58.000 0.035 0.000 1.008 17 F CB 0.749 39.774 39.000 0.041 0.000 1.303 17 F HN 0.250 nan 8.300 nan 0.000 0.492 18 L N 0.426 121.800 121.223 0.252 0.000 2.021 18 L HA -0.278 4.062 4.340 0.000 0.000 0.215 18 L C 1.812 178.751 176.870 0.115 0.000 1.074 18 L CA 2.076 56.997 54.840 0.136 0.000 0.760 18 L CB -0.273 41.848 42.059 0.104 0.000 0.889 18 L HN 0.712 nan 8.230 nan 0.000 0.433 19 E N -0.231 120.046 120.200 0.128 0.000 2.265 19 E HA -0.193 4.157 4.350 0.000 0.000 0.196 19 E C 1.483 178.139 176.600 0.094 0.000 0.996 19 E CA 1.157 57.611 56.400 0.090 0.000 0.832 19 E CB -0.146 29.596 29.700 0.070 0.000 0.756 19 E HN 0.549 nan 8.360 nan 0.000 0.491 20 D N 0.047 120.522 120.400 0.125 0.000 2.355 20 D HA 0.004 4.644 4.640 0.000 0.000 0.218 20 D C 0.263 176.632 176.300 0.115 0.000 1.004 20 D CA 0.359 54.430 54.000 0.118 0.000 0.880 20 D CB 0.246 41.129 40.800 0.139 0.000 0.911 20 D HN 0.207 nan 8.370 nan 0.000 0.528 21 L N 0.584 121.871 121.223 0.106 0.000 2.343 21 L HA 0.600 4.940 4.340 0.000 0.000 0.275 21 L C 0.098 177.013 176.870 0.076 0.000 1.056 21 L CA -0.713 54.194 54.840 0.112 0.000 0.804 21 L CB 1.617 43.737 42.059 0.102 0.000 1.203 21 L HN -0.176 nan 8.230 nan 0.000 0.440 22 A N 2.058 124.919 122.820 0.068 0.000 2.486 22 A HA 0.612 4.932 4.320 0.000 0.000 0.300 22 A C -0.781 176.817 177.584 0.024 0.000 1.048 22 A CA -0.536 51.523 52.037 0.035 0.000 0.696 22 A CB 1.561 20.573 19.000 0.021 0.000 1.278 22 A HN 0.327 nan 8.150 nan 0.000 0.405 23 V N 1.788 121.710 119.914 0.014 0.000 2.617 23 V HA 0.379 4.499 4.120 0.000 0.000 0.304 23 V C 1.625 177.713 176.094 -0.010 0.000 1.040 23 V CA 2.338 64.642 62.300 0.006 0.000 1.149 23 V CB 0.485 32.309 31.823 0.002 0.000 0.914 23 V HN 2.258 nan 8.190 nan 0.000 0.487 24 G N 3.885 112.674 108.800 -0.018 0.000 2.232 24 G HA2 -0.189 3.771 3.960 0.000 0.000 0.226 24 G HA3 -0.189 3.771 3.960 0.000 0.000 0.226 24 G C -0.022 174.828 174.900 -0.082 0.000 0.996 24 G CA 0.005 45.080 45.100 -0.041 0.000 0.626 24 G HN 0.678 nan 8.290 nan 0.000 0.509 25 D N 0.763 121.106 120.400 -0.095 0.000 2.488 25 D HA 0.470 5.110 4.640 0.000 0.000 0.238 25 D C 0.736 176.810 176.300 -0.378 0.000 1.138 25 D CA 0.458 54.317 54.000 -0.234 0.000 0.873 25 D CB 0.727 41.423 40.800 -0.174 0.000 1.183 25 D HN 0.588 nan 8.370 nan 0.000 0.458 26 R N 1.642 121.785 120.500 -0.595 0.000 2.750 26 R HA 0.596 4.936 4.340 0.000 0.000 0.281 26 R C -1.394 174.403 176.300 -0.838 0.000 0.972 26 R CA -0.620 55.175 56.100 -0.509 0.000 0.912 26 R CB 0.926 31.090 30.300 -0.228 0.000 1.187 26 R HN 0.260 nan 8.270 nan 0.000 0.464 27 F N 1.023 120.977 119.950 0.006 0.000 2.578 27 F HA 0.387 4.914 4.527 0.000 0.000 0.311 27 F C -0.607 175.207 175.800 0.023 0.000 1.094 27 F CA -0.944 57.061 58.000 0.009 0.000 0.923 27 F CB 2.247 41.248 39.000 0.002 0.000 1.230 27 F HN 0.330 nan 8.300 nan 0.000 0.450 28 D N 0.719 121.239 120.400 0.201 0.000 2.350 28 D HA 0.451 5.091 4.640 0.000 0.000 0.245 28 D C -0.436 175.946 176.300 0.138 0.000 1.036 28 D CA -0.286 53.806 54.000 0.154 0.000 0.848 28 D CB 2.054 42.914 40.800 0.100 0.000 1.307 28 D HN 0.509 nan 8.370 nan 0.000 0.469 29 S N 0.200 115.983 115.700 0.138 0.000 2.738 29 S HA 0.828 5.298 4.470 0.000 0.000 0.284 29 S C 0.323 174.979 174.600 0.093 0.000 1.146 29 S CA -0.788 57.471 58.200 0.098 0.000 0.997 29 S CB 1.381 64.631 63.200 0.083 0.000 1.081 29 S HN 0.462 nan 8.310 nan 0.000 0.553 30 A N 0.655 123.518 122.820 0.071 0.000 2.251 30 A HA 0.598 4.918 4.320 0.000 0.000 0.278 30 A C 0.464 178.106 177.584 0.096 0.000 1.206 30 A CA -0.601 51.474 52.037 0.062 0.000 0.822 30 A CB -0.007 19.024 19.000 0.052 0.000 1.187 30 A HN 0.861 nan 8.150 nan 0.000 0.504 31 R N -1.391 119.160 120.500 0.086 0.000 2.643 31 R HA 0.543 4.883 4.340 0.000 0.000 0.272 31 R C -1.187 175.200 176.300 0.146 0.000 0.995 31 R CA -0.425 55.744 56.100 0.114 0.000 1.032 31 R CB 1.282 31.620 30.300 0.063 0.000 1.126 31 R HN 0.870 nan 8.270 nan 0.000 0.505 32 H N 0.796 119.884 119.070 0.030 0.000 3.017 32 H HA 0.257 4.813 4.556 0.000 0.000 0.340 32 H C -1.325 174.005 175.328 0.003 0.000 1.014 32 H CA -0.686 55.369 56.048 0.012 0.000 1.341 32 H CB 0.946 30.708 29.762 -0.001 0.000 1.739 32 H HN 0.363 nan 8.280 nan 0.000 0.506 33 R N 4.463 124.688 120.500 -0.457 0.000 2.265 33 R HA 0.451 4.791 4.340 0.000 0.000 0.314 33 R C -1.160 174.851 176.300 -0.481 0.000 1.053 33 R CA -0.598 55.302 56.100 -0.333 0.000 0.931 33 R CB 0.655 30.840 30.300 -0.192 0.000 1.024 33 R HN 0.405 nan 8.270 nan 0.000 0.457 34 V N 5.243 125.024 119.914 -0.223 0.000 2.370 34 V HA 0.247 4.367 4.120 0.000 0.000 0.279 34 V C -0.143 175.923 176.094 -0.047 0.000 1.029 34 V CA -0.550 61.686 62.300 -0.106 0.000 0.870 34 V CB 1.296 33.090 31.823 -0.048 0.000 0.984 34 V HN 0.770 nan 8.190 nan 0.000 0.451 35 E N 2.672 122.867 120.200 -0.009 0.000 2.212 35 E HA 0.547 4.897 4.350 0.000 0.000 0.270 35 E C 1.063 177.690 176.600 0.045 0.000 0.956 35 E CA -0.260 56.146 56.400 0.010 0.000 0.825 35 E CB 2.110 31.814 29.700 0.007 0.000 1.167 35 E HN 0.577 nan 8.360 nan 0.000 0.400 36 A N 2.315 125.155 122.820 0.034 0.000 1.903 36 A HA -0.269 4.051 4.320 0.000 0.000 0.219 36 A C 2.070 179.687 177.584 0.054 0.000 1.191 36 A CA 2.668 54.730 52.037 0.042 0.000 0.638 36 A CB -0.751 18.265 19.000 0.026 0.000 0.823 36 A HN 0.676 nan 8.150 nan 0.000 0.451 37 A N -0.364 122.483 122.820 0.045 0.000 1.917 37 A HA 0.075 4.395 4.320 0.000 0.000 0.219 37 A C 2.508 180.132 177.584 0.066 0.000 1.182 37 A CA 2.449 54.513 52.037 0.044 0.000 0.633 37 A CB -1.034 17.987 19.000 0.034 0.000 0.819 37 A HN 1.207 nan 8.150 nan 0.000 0.448 38 A N -0.528 122.352 122.820 0.101 0.000 1.968 38 A HA 0.023 4.343 4.320 0.000 0.000 0.217 38 A C 2.107 179.796 177.584 0.175 0.000 1.169 38 A CA 1.278 53.408 52.037 0.156 0.000 0.638 38 A CB -0.509 18.623 19.000 0.221 0.000 0.812 38 A HN 0.499 nan 8.150 nan 0.000 0.446 39 I N -0.244 120.446 120.570 0.200 0.000 2.179 39 I HA -0.283 3.888 4.170 0.000 0.000 0.242 39 I C 2.367 178.533 176.117 0.082 0.000 1.088 39 I CA 1.592 63.007 61.300 0.192 0.000 1.357 39 I CB -0.210 37.885 38.000 0.159 0.000 1.051 39 I HN 0.320 nan 8.210 nan 0.000 0.409 40 K N 0.794 121.234 120.400 0.066 0.000 2.097 40 K HA -0.076 4.244 4.320 0.000 0.000 0.205 40 K C 2.219 178.824 176.600 0.009 0.000 1.050 40 K CA 1.332 57.642 56.287 0.038 0.000 0.938 40 K CB -0.228 32.286 32.500 0.023 0.000 0.718 40 K HN 0.285 nan 8.250 nan 0.000 0.442 41 A N 1.387 124.213 122.820 0.010 0.000 1.877 41 A HA -0.162 4.158 4.320 0.000 0.000 0.216 41 A C 2.009 179.563 177.584 -0.051 0.000 1.186 41 A CA 1.123 53.150 52.037 -0.018 0.000 0.620 41 A CB -0.671 18.337 19.000 0.013 0.000 0.822 41 A HN 0.348 nan 8.150 nan 0.000 0.443 42 F N 0.776 120.601 119.950 -0.209 0.000 2.146 42 F HA 0.012 4.539 4.527 0.000 0.000 0.298 42 F C 2.499 178.222 175.800 -0.129 0.000 1.096 42 F CA 1.158 59.022 58.000 -0.226 0.000 1.275 42 F CB -0.236 38.348 39.000 -0.692 0.000 1.008 42 F HN 0.255 nan 8.300 nan 0.000 0.480 43 A N 0.481 123.362 122.820 0.102 0.000 1.883 43 A HA -0.098 4.222 4.320 0.000 0.000 0.217 43 A C 2.465 180.008 177.584 -0.069 0.000 1.186 43 A CA 1.721 53.807 52.037 0.082 0.000 0.624 43 A CB -1.867 17.204 19.000 0.120 0.000 0.822 43 A HN 0.497 nan 8.150 nan 0.000 0.444 44 G N -0.892 107.845 108.800 -0.104 0.000 2.462 44 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 44 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 44 G C 1.474 176.215 174.900 -0.265 0.000 1.121 44 G CA 1.222 46.233 45.100 -0.149 0.000 0.758 44 G HN 0.687 nan 8.290 nan 0.000 0.559 45 E N -1.272 118.670 120.200 -0.430 0.000 2.166 45 E HA 0.113 4.463 4.350 0.000 0.000 0.192 45 E C 1.225 177.204 176.600 -1.034 0.000 0.967 45 E CA 0.318 56.250 56.400 -0.779 0.000 0.840 45 E CB 0.117 29.201 29.700 -1.026 0.000 0.795 45 E HN 0.448 nan 8.360 nan 0.000 0.470 46 F N -0.651 119.029 119.950 -0.450 0.000 2.831 46 F HA 0.288 4.815 4.527 0.000 0.000 0.334 46 F C 0.268 175.975 175.800 -0.154 0.000 1.071 46 F CA -0.362 57.409 58.000 -0.382 0.000 1.172 46 F CB 1.225 39.823 39.000 -0.671 0.000 1.054 46 F HN -0.158 nan 8.300 nan 0.000 0.572 47 D N 0.879 121.320 120.400 0.069 0.000 2.968 47 D HA 0.180 4.820 4.640 0.000 0.000 0.301 47 D C -2.710 173.652 176.300 0.102 0.000 1.226 47 D CA -1.557 52.540 54.000 0.161 0.000 0.746 47 D CB 0.952 41.926 40.800 0.289 0.000 1.278 47 D HN -0.109 nan 8.370 nan 0.000 0.544 48 P HA 0.060 nan 4.420 nan 0.000 0.235 48 P C -0.439 176.807 177.300 -0.091 0.000 1.765 48 P CA 0.127 63.200 63.100 -0.044 0.000 1.034 48 P CB -0.138 31.519 31.700 -0.073 0.000 1.984 49 Q N 1.495 121.209 119.800 -0.142 0.000 2.342 49 Q HA 0.276 4.616 4.340 0.000 0.000 0.267 49 Q C -1.837 173.839 176.000 -0.539 0.000 1.038 49 Q CA -2.275 53.263 55.803 -0.442 0.000 0.832 49 Q CB 1.770 30.046 28.738 -0.769 0.000 1.323 49 Q HN 0.025 nan 8.270 nan 0.000 0.448 50 P HA -0.230 nan 4.420 nan 0.000 0.216 50 P C 0.737 177.886 177.300 -0.251 0.000 1.157 50 P CA 1.644 64.567 63.100 -0.294 0.000 0.880 50 P CB -0.067 31.530 31.700 -0.173 0.000 0.791 51 F N -3.328 116.531 119.950 -0.153 0.000 2.641 51 F HA -0.041 4.486 4.527 0.000 0.000 0.298 51 F C 1.736 177.318 175.800 -0.363 0.000 1.146 51 F CA 0.887 58.754 58.000 -0.221 0.000 1.464 51 F CB -1.342 37.592 39.000 -0.110 0.000 1.101 51 F HN 0.089 nan 8.300 nan 0.000 0.585 52 H N -0.121 118.921 119.070 -0.046 0.000 2.705 52 H HA 0.377 4.933 4.556 0.000 0.000 0.269 52 H C 1.684 176.989 175.328 -0.038 0.000 0.998 52 H CA 0.274 56.303 56.048 -0.031 0.000 1.193 52 H CB 0.515 30.270 29.762 -0.012 0.000 1.485 52 H HN 0.415 nan 8.280 nan 0.000 0.521 53 L N -0.601 120.628 121.223 0.010 0.000 2.547 53 L HA 0.199 4.539 4.340 0.000 0.000 0.218 53 L C -0.014 176.848 176.870 -0.014 0.000 1.048 53 L CA 0.240 55.077 54.840 -0.005 0.000 0.859 53 L CB 0.752 42.786 42.059 -0.041 0.000 1.128 53 L HN -0.067 nan 8.230 nan 0.000 0.483 54 D N -0.647 119.736 120.400 -0.029 0.000 2.492 54 D HA 0.189 4.829 4.640 0.000 0.000 0.248 54 D C 0.581 176.865 176.300 -0.028 0.000 1.101 54 D CA -0.253 53.730 54.000 -0.028 0.000 0.840 54 D CB 1.894 42.670 40.800 -0.039 0.000 1.209 54 D HN -0.039 nan 8.370 nan 0.000 0.524 55 E N 1.698 121.885 120.200 -0.022 0.000 2.058 55 E HA -0.207 4.143 4.350 0.000 0.000 0.194 55 E C 1.351 177.915 176.600 -0.060 0.000 0.997 55 E CA 1.069 57.454 56.400 -0.024 0.000 0.801 55 E CB 0.162 29.854 29.700 -0.014 0.000 0.746 55 E HN 0.645 nan 8.360 nan 0.000 0.450 56 E N 0.167 120.319 120.200 -0.079 0.000 2.031 56 E HA -0.229 4.121 4.350 0.000 0.000 0.193 56 E C 2.060 178.476 176.600 -0.307 0.000 0.994 56 E CA 1.107 57.418 56.400 -0.149 0.000 0.800 56 E CB -0.143 29.504 29.700 -0.089 0.000 0.752 56 E HN 0.249 nan 8.360 nan 0.000 0.447 57 A N 1.237 123.942 122.820 -0.192 0.000 1.940 57 A HA -0.127 4.193 4.320 0.000 0.000 0.219 57 A C 2.380 179.903 177.584 -0.102 0.000 1.176 57 A CA 1.919 53.859 52.037 -0.163 0.000 0.631 57 A CB -0.743 18.229 19.000 -0.048 0.000 0.814 57 A HN 0.427 nan 8.150 nan 0.000 0.446 58 A N -0.551 122.246 122.820 -0.038 0.000 1.972 58 A HA -0.157 4.163 4.320 0.000 0.000 0.219 58 A C 2.183 179.784 177.584 0.027 0.000 1.169 58 A CA 1.618 53.693 52.037 0.063 0.000 0.635 58 A CB -0.480 18.552 19.000 0.053 0.000 0.810 58 A HN 0.551 nan 8.150 nan 0.000 0.446 59 R N -0.898 119.543 120.500 -0.098 0.000 2.127 59 R HA -0.167 4.173 4.340 0.000 0.000 0.238 59 R C 1.382 177.709 176.300 0.047 0.000 1.134 59 R CA 1.849 57.910 56.100 -0.064 0.000 0.975 59 R CB -0.313 29.910 30.300 -0.129 0.000 0.865 59 R HN 0.826 nan 8.270 nan 0.000 0.447 60 H N -1.090 118.020 119.070 0.066 0.000 2.539 60 H HA 0.113 4.669 4.556 0.000 0.000 0.269 60 H C 0.811 176.173 175.328 0.057 0.000 0.980 60 H CA -0.120 55.960 56.048 0.053 0.000 1.152 60 H CB 0.432 30.223 29.762 0.049 0.000 1.407 60 H HN 0.169 nan 8.280 nan 0.000 0.564 61 S N 0.284 116.081 115.700 0.162 0.000 2.686 61 S HA 0.025 4.495 4.470 0.000 0.000 0.270 61 S C 1.240 175.834 174.600 -0.011 0.000 1.194 61 S CA -0.727 57.534 58.200 0.102 0.000 0.990 61 S CB 1.219 64.522 63.200 0.172 0.000 1.029 61 S HN 0.152 nan 8.310 nan 0.000 0.560 62 L N -0.079 121.036 121.223 -0.179 0.000 2.265 62 L HA 0.152 4.492 4.340 0.000 0.000 0.215 62 L C 1.621 178.308 176.870 -0.305 0.000 1.117 62 L CA 1.527 56.194 54.840 -0.288 0.000 0.782 62 L CB -1.087 40.686 42.059 -0.476 0.000 0.914 62 L HN 0.760 nan 8.230 nan 0.000 0.441 63 F N -0.193 119.661 119.950 -0.160 0.000 2.456 63 F HA 0.206 4.733 4.527 0.000 0.000 0.298 63 F C 2.105 177.879 175.800 -0.043 0.000 1.104 63 F CA 0.801 58.738 58.000 -0.106 0.000 1.435 63 F CB -0.718 38.211 39.000 -0.118 0.000 1.078 63 F HN 0.178 nan 8.300 nan 0.000 0.546 64 G N 0.064 108.945 108.800 0.136 0.000 2.166 64 G HA2 0.025 3.985 3.960 0.000 0.000 0.260 64 G HA3 0.025 3.985 3.960 0.000 0.000 0.260 64 G C 0.505 175.457 174.900 0.087 0.000 0.986 64 G CA 0.201 45.356 45.100 0.092 0.000 0.683 64 G HN 1.026 nan 8.290 nan 0.000 0.527 65 G N -1.838 107.025 108.800 0.106 0.000 2.328 65 G HA2 0.476 4.436 3.960 0.000 0.000 0.299 65 G HA3 0.476 4.436 3.960 0.000 0.000 0.299 65 G C -0.594 174.339 174.900 0.056 0.000 1.435 65 G CA -0.429 44.708 45.100 0.063 0.000 0.865 65 G HN 0.903 nan 8.290 nan 0.000 0.601 66 L N 0.577 121.815 121.223 0.024 0.000 2.578 66 L HA 0.423 4.763 4.340 0.000 0.000 0.279 66 L C 0.707 177.559 176.870 -0.029 0.000 1.227 66 L CA 0.794 55.638 54.840 0.007 0.000 0.900 66 L CB 0.548 42.616 42.059 0.015 0.000 1.144 66 L HN 1.132 nan 8.230 nan 0.000 0.496 67 A N 4.367 127.129 122.820 -0.098 0.000 2.498 67 A HA 0.788 5.108 4.320 0.000 0.000 0.298 67 A C -0.558 176.990 177.584 -0.061 0.000 1.075 67 A CA -0.287 51.638 52.037 -0.187 0.000 0.714 67 A CB 1.506 20.140 19.000 -0.609 0.000 1.299 67 A HN 0.853 nan 8.150 nan 0.000 0.407 68 A N 0.583 123.340 122.820 -0.104 0.000 2.322 68 A HA 0.631 4.952 4.320 0.000 0.000 0.269 68 A C 0.788 178.143 177.584 -0.383 0.000 1.094 68 A CA 0.415 52.386 52.037 -0.111 0.000 0.807 68 A CB 0.180 19.123 19.000 -0.094 0.000 1.047 68 A HN 1.849 nan 8.150 nan 0.000 0.487 69 S N 0.647 116.006 115.700 -0.567 0.000 2.562 69 S HA 0.317 4.787 4.470 0.000 0.000 0.281 69 S C 1.551 175.846 174.600 -0.509 0.000 1.333 69 S CA 0.058 57.824 58.200 -0.723 0.000 1.052 69 S CB 0.617 63.630 63.200 -0.312 0.000 0.884 69 S HN 1.226 nan 8.310 nan 0.000 0.506 70 G N 2.937 111.264 108.800 -0.789 0.000 2.462 70 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 70 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 70 G C 0.853 175.290 174.900 -0.772 0.000 1.121 70 G CA 0.434 44.698 45.100 -1.392 0.000 0.758 70 G HN 0.897 nan 8.290 nan 0.000 0.559 71 W N -0.812 120.330 121.300 -0.263 0.000 2.678 71 W HA 0.171 4.831 4.660 -0.000 0.000 0.256 71 W C 2.158 178.545 176.519 -0.219 0.000 1.280 71 W CA 0.494 57.828 57.345 -0.019 0.000 1.345 71 W CB -0.115 29.428 29.460 0.139 0.000 1.118 71 W HN 0.352 nan 8.180 nan 0.000 0.629 72 H N -0.646 118.096 119.070 -0.547 0.000 2.343 72 H HA -0.098 4.458 4.556 0.000 0.000 0.303 72 H C 1.836 176.864 175.328 -0.500 0.000 1.068 72 H CA 1.605 56.939 56.048 -1.190 0.000 1.359 72 H CB 0.127 29.234 29.762 -1.092 0.000 1.402 72 H HN -0.134 nan 8.280 nan 0.000 0.515 73 T N 0.603 114.954 114.554 -0.337 0.000 2.803 73 T HA -0.121 4.229 4.350 0.000 0.000 0.269 73 T C 2.040 176.697 174.700 -0.072 0.000 1.052 73 T CA 0.939 62.910 62.100 -0.216 0.000 1.136 73 T CB -0.331 68.487 68.868 -0.083 0.000 0.864 73 T HN 0.481 nan 8.240 nan 0.000 0.467 74 A N 1.129 123.967 122.820 0.030 0.000 1.929 74 A HA 0.322 4.642 4.320 0.000 0.000 0.216 74 A C 2.609 180.229 177.584 0.058 0.000 1.176 74 A CA 1.486 53.589 52.037 0.110 0.000 0.628 74 A CB -0.903 18.262 19.000 0.274 0.000 0.816 74 A HN 0.487 nan 8.150 nan 0.000 0.444 75 A N 0.082 122.916 122.820 0.025 0.000 1.898 75 A HA -0.038 4.282 4.320 0.000 0.000 0.216 75 A C 2.091 179.648 177.584 -0.046 0.000 1.181 75 A CA 1.440 53.495 52.037 0.029 0.000 0.620 75 A CB -0.582 18.471 19.000 0.087 0.000 0.819 75 A HN 0.469 nan 8.150 nan 0.000 0.442 76 I N -0.306 120.179 120.570 -0.143 0.000 2.226 76 I HA -0.150 4.020 4.170 0.000 0.000 0.245 76 I C 1.445 177.462 176.117 -0.166 0.000 1.100 76 I CA 0.701 61.858 61.300 -0.238 0.000 1.374 76 I CB -0.698 37.096 38.000 -0.343 0.000 1.057 76 I HN 0.182 nan 8.210 nan 0.000 0.413 80 L N 1.681 122.867 121.223 -0.062 0.000 2.083 80 L HA -0.073 4.267 4.340 0.000 0.000 0.209 80 L C 2.275 179.133 176.870 -0.021 0.000 1.083 80 L CA 1.370 56.192 54.840 -0.031 0.000 0.752 80 L CB -0.265 41.784 42.059 -0.018 0.000 0.899 80 L HN 0.261 nan 8.230 nan 0.000 0.433 81 L N -1.089 120.116 121.223 -0.030 0.000 1.994 81 L HA -0.200 4.140 4.340 0.000 0.000 0.208 81 L C 2.563 179.401 176.870 -0.053 0.000 1.071 81 L CA 1.044 55.861 54.840 -0.038 0.000 0.745 81 L CB -0.545 41.489 42.059 -0.040 0.000 0.892 81 L HN 0.061 nan 8.230 nan 0.000 0.431 82 V N -0.500 119.386 119.914 -0.046 0.000 2.287 82 V HA -0.309 3.811 4.120 0.000 0.000 0.248 82 V C 2.550 178.616 176.094 -0.046 0.000 1.053 82 V CA 2.460 64.731 62.300 -0.048 0.000 1.027 82 V CB -0.732 31.071 31.823 -0.034 0.000 0.646 82 V HN 0.474 nan 8.190 nan 0.000 0.447 83 T N -0.259 114.276 114.554 -0.032 0.000 2.857 83 T HA -0.087 4.263 4.350 0.000 0.000 0.266 83 T C 1.555 176.244 174.700 -0.018 0.000 1.048 83 T CA 1.856 63.943 62.100 -0.021 0.000 1.139 83 T CB -0.053 68.809 68.868 -0.009 0.000 0.874 83 T HN 0.717 nan 8.240 nan 0.000 0.455 84 S N -1.572 114.118 115.700 -0.016 0.000 2.583 84 S HA 0.267 4.737 4.470 0.000 0.000 0.264 84 S C 1.695 176.296 174.600 0.002 0.000 1.008 84 S CA 0.258 58.455 58.200 -0.004 0.000 1.435 84 S CB -0.192 63.019 63.200 0.018 0.000 1.236 84 S HN 0.381 nan 8.310 nan 0.000 0.669 85 G N 1.109 109.902 108.800 -0.012 0.000 2.662 85 G HA2 0.456 4.416 3.960 0.000 0.000 0.212 85 G HA3 0.456 4.416 3.960 0.000 0.000 0.212 85 G C 0.058 174.922 174.900 -0.060 0.000 1.141 85 G CA 0.450 45.556 45.100 0.009 0.000 0.797 85 G HN 0.559 nan 8.290 nan 0.000 0.531 86 L N 1.278 122.394 121.223 -0.178 0.000 2.595 86 L HA 0.423 4.763 4.340 0.000 0.000 0.259 86 L C -2.467 174.182 176.870 -0.368 0.000 1.033 86 L CA -2.037 52.569 54.840 -0.389 0.000 0.901 86 L CB 1.872 43.781 42.059 -0.250 0.000 1.151 86 L HN -0.212 nan 8.230 nan 0.000 0.453 87 P HA 0.066 nan 4.420 nan 0.000 0.235 87 P C -0.515 176.610 177.300 -0.292 0.000 1.720 87 P CA -0.172 62.753 63.100 -0.291 0.000 1.003 87 P CB -0.022 31.545 31.700 -0.222 0.000 1.968 88 L N 1.514 122.576 121.223 -0.268 0.000 2.281 88 L HA 0.294 4.634 4.340 0.000 0.000 0.285 88 L C 1.804 178.503 176.870 -0.284 0.000 1.074 88 L CA -0.159 54.524 54.840 -0.261 0.000 0.817 88 L CB 0.533 42.477 42.059 -0.192 0.000 1.168 88 L HN 0.143 nan 8.230 nan 0.000 0.434 89 A N 3.426 125.973 122.820 -0.455 0.000 1.940 89 A HA -0.158 4.162 4.320 0.000 0.000 0.219 89 A C 1.549 178.939 177.584 -0.323 0.000 1.176 89 A CA 1.372 53.111 52.037 -0.496 0.000 0.631 89 A CB -0.262 18.118 19.000 -1.033 0.000 0.814 89 A HN 0.817 nan 8.150 nan 0.000 0.446 90 Q N -0.927 118.700 119.800 -0.288 0.000 2.280 90 Q HA 0.377 4.717 4.340 0.000 0.000 0.202 90 Q C 0.637 176.598 176.000 -0.065 0.000 0.903 90 Q CA 0.166 55.906 55.803 -0.104 0.000 0.948 90 Q CB 0.114 28.852 28.738 -0.001 0.000 1.058 90 Q HN 0.802 nan 8.270 nan 0.000 0.493 91 G N 1.269 110.012 108.800 -0.095 0.000 2.710 91 G HA2 -0.218 3.742 3.960 0.000 0.000 0.668 91 G HA3 -0.218 3.742 3.960 0.000 0.000 0.668 91 G C -0.766 174.104 174.900 -0.049 0.000 1.320 91 G CA -0.979 44.082 45.100 -0.065 0.000 0.860 91 G HN 0.213 nan 8.290 nan 0.000 0.538 92 I N 0.479 121.025 120.570 -0.039 0.000 2.328 92 I HA 0.470 4.640 4.170 0.000 0.000 0.287 92 I C 0.124 176.237 176.117 -0.005 0.000 1.012 92 I CA -0.506 60.776 61.300 -0.030 0.000 1.195 92 I CB 1.281 39.255 38.000 -0.042 0.000 1.350 92 I HN 0.351 nan 8.210 nan 0.000 0.464 93 I N 6.053 126.630 120.570 0.011 0.000 2.464 93 I HA 0.345 4.515 4.170 0.000 0.000 0.277 93 I C 0.672 176.801 176.117 0.021 0.000 1.040 93 I CA -0.311 61.004 61.300 0.026 0.000 1.153 93 I CB 1.444 39.479 38.000 0.058 0.000 1.274 93 I HN 0.591 nan 8.210 nan 0.000 0.469 94 G N 3.167 111.976 108.800 0.015 0.000 2.415 94 G HA2 0.485 4.445 3.960 0.000 0.000 0.269 94 G HA3 0.485 4.445 3.960 0.000 0.000 0.269 94 G C 0.625 175.535 174.900 0.017 0.000 1.209 94 G CA -0.131 44.976 45.100 0.013 0.000 0.835 94 G HN 0.714 nan 8.290 nan 0.000 0.534 95 A N 1.133 123.960 122.820 0.012 0.000 2.115 95 A HA 0.693 5.013 4.320 0.000 0.000 0.211 95 A C 1.216 178.809 177.584 0.015 0.000 1.169 95 A CA 1.201 53.245 52.037 0.013 0.000 0.787 95 A CB 0.054 19.058 19.000 0.006 0.000 0.858 95 A HN 1.899 nan 8.150 nan 0.000 0.474 96 G N -2.690 106.119 108.800 0.014 0.000 2.328 96 G HA2 0.491 4.451 3.960 0.000 0.000 0.295 96 G HA3 0.491 4.451 3.960 0.000 0.000 0.295 96 G C -1.050 173.856 174.900 0.010 0.000 1.413 96 G CA 0.333 45.444 45.100 0.019 0.000 0.817 96 G HN 0.731 nan 8.290 nan 0.000 0.546 97 T N -1.081 113.478 114.554 0.009 0.000 2.886 97 T HA 0.537 4.887 4.350 0.000 0.000 0.330 97 T C -1.840 172.839 174.700 -0.036 0.000 1.488 97 T CA -0.414 61.675 62.100 -0.017 0.000 1.054 97 T CB 2.064 70.918 68.868 -0.024 0.000 1.348 97 T HN 0.738 nan 8.240 nan 0.000 0.489 98 E N 2.811 122.971 120.200 -0.066 0.000 2.115 98 E HA 0.625 4.975 4.350 0.000 0.000 0.282 98 E C -1.155 175.341 176.600 -0.173 0.000 0.987 98 E CA -0.307 56.038 56.400 -0.092 0.000 0.797 98 E CB 0.511 30.164 29.700 -0.078 0.000 1.086 98 E HN 0.546 nan 8.360 nan 0.000 0.397 99 L N 3.420 124.492 121.223 -0.253 0.000 2.334 99 L HA 0.634 4.974 4.340 0.000 0.000 0.276 99 L C -0.583 175.900 176.870 -0.646 0.000 1.014 99 L CA -0.606 53.930 54.840 -0.507 0.000 0.815 99 L CB 1.769 43.420 42.059 -0.681 0.000 1.268 99 L HN 0.707 nan 8.230 nan 0.000 0.428 100 S N 0.811 116.037 115.700 -0.790 0.000 2.556 100 S HA 0.588 5.058 4.470 0.000 0.000 0.271 100 S C -1.690 172.472 174.600 -0.729 0.000 1.135 100 S CA -0.835 56.996 58.200 -0.615 0.000 0.858 100 S CB 1.596 64.628 63.200 -0.280 0.000 1.114 100 S HN 0.543 nan 8.310 nan 0.000 0.468 101 W N 1.594 122.839 121.300 -0.091 0.000 2.433 101 W HA 0.344 5.004 4.660 -0.000 0.000 0.288 101 W C -2.533 173.959 176.519 -0.046 0.000 0.986 101 W CA -1.896 55.400 57.345 -0.081 0.000 1.680 101 W CB 0.666 30.072 29.460 -0.091 0.000 1.615 101 W HN 0.625 nan 8.180 nan 0.000 0.416 102 P HA -0.144 nan 4.420 nan 0.000 0.215 102 P C 0.158 177.501 177.300 0.072 0.000 1.153 102 P CA 1.786 64.917 63.100 0.052 0.000 0.853 102 P CB 0.484 32.189 31.700 0.007 0.000 0.788 103 N N -1.471 117.285 118.700 0.092 0.000 2.229 103 N HA 0.318 5.058 4.740 0.000 0.000 0.298 103 N C -2.876 172.708 175.510 0.123 0.000 1.114 103 N CA -1.678 51.425 53.050 0.088 0.000 0.776 103 N CB 1.723 40.243 38.487 0.055 0.000 1.501 103 N HN -0.168 nan 8.380 nan 0.000 0.474 104 P HA 0.142 nan 4.420 nan 0.000 0.272 104 P C -0.457 176.882 177.300 0.065 0.000 1.223 104 P CA 0.175 63.369 63.100 0.156 0.000 0.784 104 P CB 0.503 32.360 31.700 0.261 0.000 0.923 105 T N 4.265 118.822 114.554 0.004 0.000 2.771 105 T HA 0.356 4.706 4.350 0.000 0.000 0.291 105 T C 0.091 174.770 174.700 -0.034 0.000 0.954 105 T CA -0.476 61.607 62.100 -0.027 0.000 1.045 105 T CB 0.143 68.964 68.868 -0.079 0.000 0.917 105 T HN 0.163 nan 8.240 nan 0.000 0.484 106 R N 3.619 124.111 120.500 -0.014 0.000 2.732 106 R HA 0.476 4.816 4.340 0.000 0.000 0.278 106 R C -2.712 173.583 176.300 -0.007 0.000 0.976 106 R CA -2.846 53.250 56.100 -0.006 0.000 0.963 106 R CB 0.661 30.968 30.300 0.011 0.000 1.150 106 R HN 0.374 nan 8.270 nan 0.000 0.478 107 P HA 0.011 nan 4.420 nan 0.000 0.268 107 P C 0.586 177.884 177.300 -0.004 0.000 1.205 107 P CA 0.641 63.743 63.100 0.003 0.000 0.771 107 P CB 0.561 32.267 31.700 0.011 0.000 0.858 108 G N 1.910 110.702 108.800 -0.013 0.000 2.217 108 G HA2 -0.184 3.776 3.960 0.000 0.000 0.246 108 G HA3 -0.184 3.776 3.960 0.000 0.000 0.246 108 G C -0.051 174.838 174.900 -0.018 0.000 0.990 108 G CA -0.192 44.899 45.100 -0.016 0.000 0.627 108 G HN 0.513 nan 8.290 nan 0.000 0.522 109 D N 1.597 121.987 120.400 -0.017 0.000 2.414 109 D HA 0.438 5.078 4.640 0.000 0.000 0.242 109 D C 0.523 176.813 176.300 -0.016 0.000 1.129 109 D CA 0.483 54.477 54.000 -0.010 0.000 0.885 109 D CB 0.648 41.444 40.800 -0.008 0.000 1.198 109 D HN 0.519 nan 8.370 nan 0.000 0.437 110 E N 1.665 121.869 120.200 0.006 0.000 2.092 110 E HA 0.335 4.685 4.350 0.000 0.000 0.271 110 E C -0.443 176.199 176.600 0.070 0.000 0.919 110 E CA -0.497 55.915 56.400 0.020 0.000 0.760 110 E CB 1.199 30.914 29.700 0.025 0.000 1.106 110 E HN 0.239 nan 8.360 nan 0.000 0.408 111 L N 4.506 125.777 121.223 0.080 0.000 2.322 111 L HA 0.499 4.839 4.340 0.000 0.000 0.279 111 L C 0.152 177.111 176.870 0.148 0.000 1.036 111 L CA -0.889 54.001 54.840 0.082 0.000 0.807 111 L CB 0.846 42.934 42.059 0.048 0.000 1.226 111 L HN 0.584 nan 8.230 nan 0.000 0.433 112 H N 1.020 120.105 119.070 0.025 0.000 2.980 112 H HA 0.657 5.213 4.556 0.000 0.000 0.367 112 H C -1.688 173.648 175.328 0.014 0.000 1.206 112 H CA -0.914 55.148 56.048 0.024 0.000 1.126 112 H CB 1.826 31.601 29.762 0.023 0.000 1.838 112 H HN 0.281 nan 8.280 nan 0.000 0.552 113 V N 1.774 121.691 119.914 0.004 0.000 2.459 113 V HA 0.275 4.395 4.120 0.000 0.000 0.295 113 V C -0.084 176.034 176.094 0.040 0.000 1.029 113 V CA -0.779 61.489 62.300 -0.052 0.000 0.874 113 V CB 1.535 33.351 31.823 -0.012 0.000 0.985 113 V HN 0.739 nan 8.190 nan 0.000 0.438 114 E N 2.531 122.727 120.200 -0.007 0.000 2.129 114 E HA 0.520 4.870 4.350 0.000 0.000 0.268 114 E C -0.873 175.751 176.600 0.041 0.000 0.900 114 E CA -0.460 55.973 56.400 0.055 0.000 0.755 114 E CB 1.917 31.642 29.700 0.042 0.000 1.117 114 E HN 0.664 nan 8.360 nan 0.000 0.410 115 T N 2.104 116.715 114.554 0.095 0.000 2.829 115 T HA 0.458 4.808 4.350 0.000 0.000 0.280 115 T C -0.327 174.449 174.700 0.126 0.000 0.999 115 T CA -0.555 61.613 62.100 0.113 0.000 0.983 115 T CB 1.642 70.606 68.868 0.161 0.000 0.968 115 T HN 0.243 nan 8.240 nan 0.000 0.446 116 T N 1.925 116.525 114.554 0.078 0.000 2.886 116 T HA 0.427 4.777 4.350 0.000 0.000 0.292 116 T C -0.178 174.559 174.700 0.062 0.000 1.012 116 T CA -0.591 61.535 62.100 0.042 0.000 0.982 116 T CB 1.451 70.317 68.868 -0.004 0.000 1.018 116 T HN 0.357 nan 8.240 nan 0.000 0.451 117 V N 4.846 124.804 119.914 0.073 0.000 2.427 117 V HA 0.172 4.292 4.120 0.000 0.000 0.268 117 V C 1.102 177.212 176.094 0.027 0.000 1.046 117 V CA 0.052 62.395 62.300 0.071 0.000 0.970 117 V CB 0.232 32.114 31.823 0.098 0.000 1.001 117 V HN 0.822 nan 8.190 nan 0.000 0.476 118 L N 3.824 125.057 121.223 0.017 0.000 2.408 118 L HA 0.523 4.863 4.340 0.000 0.000 0.215 118 L C 0.882 177.753 176.870 0.002 0.000 1.081 118 L CA 0.752 55.594 54.840 0.003 0.000 0.840 118 L CB 0.119 42.175 42.059 -0.004 0.000 1.002 118 L HN 0.758 nan 8.230 nan 0.000 0.468 119 A N 0.118 122.942 122.820 0.006 0.000 2.608 119 A HA 0.711 5.031 4.320 0.000 0.000 0.292 119 A C -1.530 176.056 177.584 0.004 0.000 1.066 119 A CA -0.373 51.665 52.037 0.002 0.000 0.676 119 A CB 1.301 20.298 19.000 -0.004 0.000 1.277 119 A HN 0.016 nan 8.150 nan 0.000 0.413 120 I N 1.352 121.923 120.570 0.001 0.000 2.468 120 I HA 0.412 4.582 4.170 0.000 0.000 0.284 120 I C -0.630 175.481 176.117 -0.009 0.000 1.038 120 I CA -0.175 61.124 61.300 -0.002 0.000 1.083 120 I CB 2.538 40.542 38.000 0.007 0.000 1.223 120 I HN 0.549 nan 8.210 nan 0.000 0.443 121 T N 6.314 120.857 114.554 -0.018 0.000 3.060 121 T HA 0.352 4.702 4.350 0.000 0.000 0.367 121 T C -2.516 172.164 174.700 -0.034 0.000 1.229 121 T CA -1.384 60.703 62.100 -0.022 0.000 1.104 121 T CB 0.854 69.710 68.868 -0.021 0.000 1.083 121 T HN 0.172 nan 8.240 nan 0.000 0.524 122 P HA 0.135 nan 4.420 nan 0.000 0.267 122 P C 0.043 177.314 177.300 -0.048 0.000 1.200 122 P CA -0.211 62.862 63.100 -0.045 0.000 0.772 122 P CB 0.518 32.200 31.700 -0.031 0.000 0.855 123 S N 1.410 117.070 115.700 -0.066 0.000 2.565 123 S HA 0.114 4.584 4.470 0.000 0.000 0.276 123 S C 1.190 175.769 174.600 -0.036 0.000 1.326 123 S CA -0.203 57.963 58.200 -0.057 0.000 1.045 123 S CB 0.309 63.462 63.200 -0.079 0.000 0.918 123 S HN 0.197 nan 8.310 nan 0.000 0.505 124 K N 2.170 122.555 120.400 -0.025 0.000 2.044 124 K HA 0.020 4.340 4.320 0.000 0.000 0.204 124 K C 2.278 178.871 176.600 -0.011 0.000 1.049 124 K CA 1.753 58.030 56.287 -0.016 0.000 0.945 124 K CB -0.410 32.084 32.500 -0.011 0.000 0.724 124 K HN 0.688 nan 8.250 nan 0.000 0.440 125 S N -0.272 115.422 115.700 -0.010 0.000 2.496 125 S HA 0.073 4.543 4.470 0.000 0.000 0.224 125 S C 0.545 175.145 174.600 0.000 0.000 0.996 125 S CA 0.070 58.268 58.200 -0.003 0.000 0.927 125 S CB 0.036 63.236 63.200 0.000 0.000 0.774 125 S HN 0.065 nan 8.310 nan 0.000 0.524 126 R N 1.197 121.691 120.500 -0.011 0.000 2.629 126 R HA 0.333 4.673 4.340 0.000 0.000 0.275 126 R C -2.792 173.490 176.300 -0.030 0.000 1.719 126 R CA -1.549 54.547 56.100 -0.007 0.000 1.472 126 R CB 1.262 31.557 30.300 -0.008 0.000 1.237 126 R HN 0.146 nan 8.270 nan 0.000 0.589 127 P HA -0.139 nan 4.420 nan 0.000 0.236 127 P C 0.238 177.532 177.300 -0.011 0.000 1.172 127 P CA 0.920 64.011 63.100 -0.015 0.000 0.759 127 P CB 0.217 31.916 31.700 -0.002 0.000 0.843 128 D N -0.646 119.758 120.400 0.006 0.000 2.349 128 D HA -0.048 4.592 4.640 0.000 0.000 0.224 128 D C 0.798 177.058 176.300 -0.065 0.000 1.029 128 D CA 0.306 54.338 54.000 0.053 0.000 0.879 128 D CB -0.049 40.865 40.800 0.189 0.000 0.906 128 D HN 0.289 nan 8.370 nan 0.000 0.528 129 R N -0.735 119.619 120.500 -0.243 0.000 2.799 129 R HA 0.767 5.107 4.340 0.000 0.000 0.270 129 R C -1.745 174.401 176.300 -0.258 0.000 1.010 129 R CA -1.068 54.754 56.100 -0.464 0.000 0.916 129 R CB 1.601 31.258 30.300 -1.071 0.000 1.228 129 R HN -0.085 nan 8.270 nan 0.000 0.469 130 A N 1.921 124.607 122.820 -0.223 0.000 2.515 130 A HA 0.588 4.908 4.320 0.000 0.000 0.296 130 A C -1.024 176.493 177.584 -0.112 0.000 1.094 130 A CA -0.999 50.963 52.037 -0.126 0.000 0.718 130 A CB 1.610 20.570 19.000 -0.068 0.000 1.307 130 A HN 0.560 nan 8.150 nan 0.000 0.408 131 I N 2.110 122.635 120.570 -0.075 0.000 2.325 131 I HA 0.314 4.484 4.170 0.000 0.000 0.291 131 I C -0.393 175.704 176.117 -0.034 0.000 1.019 131 I CA -0.206 61.062 61.300 -0.054 0.000 1.302 131 I CB 0.806 38.781 38.000 -0.041 0.000 1.401 131 I HN 0.272 nan 8.210 nan 0.000 0.485 132 V N 6.193 126.092 119.914 -0.025 0.000 2.398 132 V HA 0.315 4.435 4.120 0.000 0.000 0.286 132 V C 0.399 176.490 176.094 -0.005 0.000 1.026 132 V CA -0.557 61.737 62.300 -0.009 0.000 0.868 132 V CB 1.771 33.594 31.823 -0.000 0.000 0.982 132 V HN 0.725 nan 8.190 nan 0.000 0.443 133 T N 4.381 118.935 114.554 -0.001 0.000 2.728 133 T HA 0.303 4.653 4.350 0.000 0.000 0.296 133 T C -0.219 174.486 174.700 0.008 0.000 0.940 133 T CA -0.141 61.958 62.100 -0.002 0.000 1.013 133 T CB 0.145 69.010 68.868 -0.006 0.000 0.912 133 T HN 0.732 nan 8.240 nan 0.000 0.484 134 C N 4.135 123.439 119.300 0.006 0.000 2.319 134 C HA 0.471 4.931 4.460 0.000 0.000 0.323 134 C C 0.452 175.443 174.990 0.002 0.000 1.277 134 C CA -1.057 57.972 59.018 0.019 0.000 1.517 134 C CB 0.390 28.143 27.740 0.022 0.000 2.206 134 C HN 0.840 nan 8.230 nan 0.000 0.486 135 Q N 2.366 122.168 119.800 0.004 0.000 2.322 135 Q HA 0.412 4.752 4.340 0.000 0.000 0.256 135 Q C -0.679 175.313 176.000 -0.013 0.000 0.960 135 Q CA 0.242 56.034 55.803 -0.018 0.000 0.934 135 Q CB 0.740 29.464 28.738 -0.023 0.000 1.200 135 Q HN 0.810 nan 8.270 nan 0.000 0.435 136 S N 3.936 119.615 115.700 -0.034 0.000 2.456 136 S HA 0.303 4.773 4.470 0.000 0.000 0.316 136 S C -1.349 173.210 174.600 -0.067 0.000 1.089 136 S CA -0.775 57.404 58.200 -0.035 0.000 1.101 136 S CB 1.058 64.236 63.200 -0.036 0.000 0.995 136 S HN 0.567 nan 8.310 nan 0.000 0.468 137 D N 2.418 122.778 120.400 -0.067 0.000 2.349 137 D HA 0.328 4.968 4.640 0.000 0.000 0.232 137 D C -0.553 175.669 176.300 -0.129 0.000 1.071 137 D CA -0.079 53.865 54.000 -0.094 0.000 0.832 137 D CB 1.327 42.078 40.800 -0.081 0.000 1.086 137 D HN 0.266 nan 8.370 nan 0.000 0.504 138 T N 3.324 117.800 114.554 -0.129 0.000 2.728 138 T HA 0.428 4.778 4.350 0.000 0.000 0.296 138 T C 0.323 174.921 174.700 -0.171 0.000 0.940 138 T CA -0.496 61.514 62.100 -0.151 0.000 1.013 138 T CB 0.352 69.165 68.868 -0.091 0.000 0.912 138 T HN 0.084 nan 8.240 nan 0.000 0.484 139 L N 3.833 124.876 121.223 -0.300 0.000 2.334 139 L HA 0.581 4.921 4.340 0.000 0.000 0.273 139 L C 0.406 177.200 176.870 -0.127 0.000 1.013 139 L CA -1.354 53.349 54.840 -0.230 0.000 0.816 139 L CB 1.397 43.274 42.059 -0.304 0.000 1.278 139 L HN 0.595 nan 8.230 nan 0.000 0.431 140 N N 0.766 119.451 118.700 -0.025 0.000 2.491 140 N HA 0.072 4.812 4.740 0.000 0.000 0.279 140 N C 0.541 176.096 175.510 0.075 0.000 1.236 140 N CA -0.795 52.272 53.050 0.029 0.000 0.982 140 N CB 0.279 38.777 38.487 0.018 0.000 1.194 140 N HN 0.587 nan 8.380 nan 0.000 0.582 141 Q N -0.229 119.613 119.800 0.071 0.000 2.443 141 Q HA -0.126 4.214 4.340 0.000 0.000 0.213 141 Q C 0.495 176.526 176.000 0.052 0.000 0.982 141 Q CA 1.392 57.236 55.803 0.067 0.000 0.894 141 Q CB -0.357 28.404 28.738 0.039 0.000 0.947 141 Q HN 0.692 nan 8.270 nan 0.000 0.480 142 R N -0.384 120.142 120.500 0.042 0.000 2.334 142 R HA 0.193 4.533 4.340 0.000 0.000 0.216 142 R C 0.808 177.128 176.300 0.034 0.000 0.905 142 R CA 0.459 56.578 56.100 0.032 0.000 1.064 142 R CB 0.340 30.654 30.300 0.023 0.000 1.046 142 R HN 0.509 nan 8.270 nan 0.000 0.508 143 G N 1.539 110.368 108.800 0.048 0.000 2.157 143 G HA2 -0.286 3.674 3.960 0.000 0.000 0.248 143 G HA3 -0.286 3.674 3.960 0.000 0.000 0.248 143 G C -0.293 174.617 174.900 0.016 0.000 0.979 143 G CA -0.082 45.044 45.100 0.043 0.000 0.650 143 G HN 0.380 nan 8.290 nan 0.000 0.529 144 E N -0.148 120.058 120.200 0.010 0.000 2.266 144 E HA 0.486 4.836 4.350 0.000 0.000 0.277 144 E C 0.320 176.911 176.600 -0.015 0.000 1.018 144 E CA -0.805 55.596 56.400 0.002 0.000 0.840 144 E CB 2.092 31.798 29.700 0.011 0.000 1.082 144 E HN 0.101 nan 8.360 nan 0.000 0.395 145 V N 3.871 123.773 119.914 -0.020 0.000 2.439 145 V HA -0.040 4.080 4.120 0.000 0.000 0.271 145 V C 1.196 177.284 176.094 -0.010 0.000 1.040 145 V CA 0.028 62.307 62.300 -0.036 0.000 1.002 145 V CB 0.619 32.415 31.823 -0.044 0.000 1.000 145 V HN 0.678 nan 8.190 nan 0.000 0.477 146 V N 1.652 121.561 119.914 -0.008 0.000 3.354 146 V HA 0.257 4.377 4.120 0.000 0.000 0.258 146 V C 0.439 176.594 176.094 0.102 0.000 1.159 146 V CA 0.621 62.951 62.300 0.050 0.000 1.125 146 V CB -0.362 31.482 31.823 0.035 0.000 0.774 146 V HN 0.877 nan 8.190 nan 0.000 0.464 147 Q N 0.560 120.355 119.800 -0.010 0.000 2.438 147 Q HA 0.506 4.846 4.340 0.000 0.000 0.272 147 Q C -1.276 174.609 176.000 -0.192 0.000 0.994 147 Q CA -0.664 55.058 55.803 -0.135 0.000 0.887 147 Q CB 2.478 31.166 28.738 -0.084 0.000 1.432 147 Q HN 0.498 nan 8.270 nan 0.000 0.392 148 R N 1.731 122.057 120.500 -0.289 0.000 2.476 148 R HA 0.561 4.901 4.340 0.000 0.000 0.305 148 R C -1.764 174.374 176.300 -0.270 0.000 0.965 148 R CA -0.225 55.743 56.100 -0.220 0.000 0.867 148 R CB 2.085 32.280 30.300 -0.176 0.000 1.176 148 R HN 0.467 nan 8.270 nan 0.000 0.447 149 S N 2.761 118.347 115.700 -0.190 0.000 2.718 149 S HA 0.272 4.742 4.470 0.000 0.000 0.294 149 S C -1.005 173.532 174.600 -0.105 0.000 1.157 149 S CA -0.479 57.620 58.200 -0.168 0.000 1.121 149 S CB 1.214 64.333 63.200 -0.134 0.000 1.015 149 S HN 0.613 nan 8.310 nan 0.000 0.479 150 T N 4.713 119.208 114.554 -0.099 0.000 3.005 150 T HA 0.538 4.888 4.350 0.000 0.000 0.323 150 T C 0.232 174.903 174.700 -0.048 0.000 1.131 150 T CA -0.244 61.818 62.100 -0.064 0.000 0.977 150 T CB 0.356 69.187 68.868 -0.062 0.000 1.055 150 T HN 0.725 nan 8.240 nan 0.000 0.562 151 A N 3.795 126.594 122.820 -0.036 0.000 2.303 151 A HA 0.619 4.939 4.320 0.000 0.000 0.317 151 A C 0.191 177.766 177.584 -0.015 0.000 1.149 151 A CA -0.841 51.182 52.037 -0.023 0.000 0.822 151 A CB 0.693 19.682 19.000 -0.019 0.000 1.131 151 A HN 0.529 nan 8.150 nan 0.000 0.493 152 K N 1.705 122.098 120.400 -0.011 0.000 2.240 152 K HA 0.474 4.794 4.320 0.000 0.000 0.271 152 K C -0.652 175.943 176.600 -0.008 0.000 1.018 152 K CA -0.327 55.953 56.287 -0.011 0.000 0.874 152 K CB 1.435 33.929 32.500 -0.010 0.000 1.098 152 K HN 0.646 nan 8.250 nan 0.000 0.458 153 V N -0.356 119.551 119.914 -0.011 0.000 2.769 153 V HA 0.473 4.593 4.120 0.000 0.000 0.312 153 V C -0.108 175.977 176.094 -0.016 0.000 1.061 153 V CA -1.085 61.210 62.300 -0.008 0.000 0.931 153 V CB 1.897 33.714 31.823 -0.010 0.000 1.010 153 V HN 0.321 nan 8.190 nan 0.000 0.433 154 V N 4.645 124.555 119.914 -0.006 0.000 2.405 154 V HA 0.377 4.497 4.120 0.000 0.000 0.264 154 V C 0.128 176.219 176.094 -0.005 0.000 1.048 154 V CA -0.093 62.188 62.300 -0.032 0.000 0.966 154 V CB 0.883 32.709 31.823 0.005 0.000 1.015 154 V HN 0.742 nan 8.190 nan 0.000 0.477 155 V N 6.186 126.061 119.914 -0.064 0.000 2.448 155 V HA 0.500 4.620 4.120 0.000 0.000 0.295 155 V C -0.342 175.725 176.094 -0.045 0.000 1.025 155 V CA -0.595 61.712 62.300 0.011 0.000 0.859 155 V CB 1.503 33.333 31.823 0.012 0.000 0.988 155 V HN 0.596 nan 8.190 nan 0.000 0.431 156 F N 3.025 123.015 119.950 0.066 0.000 2.377 156 F HA 0.545 5.072 4.527 0.000 0.000 0.328 156 F C 1.161 177.047 175.800 0.144 0.000 1.094 156 F CA -0.518 57.535 58.000 0.089 0.000 1.093 156 F CB 0.782 39.837 39.000 0.091 0.000 1.214 156 F HN 0.316 nan 8.300 nan 0.000 0.518 157 R N 1.002 121.668 120.500 0.277 0.000 2.738 157 R HA 0.120 4.460 4.340 0.000 0.000 0.268 157 R C 0.271 176.676 176.300 0.175 0.000 1.062 157 R CA -0.512 55.701 56.100 0.189 0.000 1.158 157 R CB 0.365 30.726 30.300 0.102 0.000 1.046 157 R HN 0.617 nan 8.270 nan 0.000 0.493 158 R N 3.319 123.786 120.500 -0.055 0.000 2.458 158 R HA 0.047 4.387 4.340 0.000 0.000 0.303 158 R C -1.794 174.339 176.300 -0.279 0.000 1.013 158 R CA -1.000 54.741 56.100 -0.599 0.000 1.026 158 R CB 0.239 30.029 30.300 -0.849 0.000 0.948 158 R HN 0.351 nan 8.270 nan 0.000 0.417 159 P HA -0.092 nan 4.420 nan 0.000 0.266 159 P C -0.514 176.715 177.300 -0.118 0.000 1.195 159 P CA -0.350 62.690 63.100 -0.100 0.000 0.768 159 P CB 0.478 32.137 31.700 -0.067 0.000 0.838 160 L N 1.706 122.889 121.223 -0.067 0.000 2.513 160 L HA 0.098 4.438 4.340 0.000 0.000 0.272 160 L C 1.481 178.315 176.870 -0.059 0.000 1.187 160 L CA 0.503 55.308 54.840 -0.059 0.000 0.895 160 L CB -1.239 40.800 42.059 -0.033 0.000 1.147 160 L HN 0.638 nan 8.230 nan 0.000 0.483 161 E N 0.000 120.162 120.200 -0.063 0.000 2.725 161 E HA 0.000 4.350 4.350 0.000 0.000 0.291 161 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 161 E CB 0.000 29.670 29.700 -0.049 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440