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 1xeb_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLDWTCKHHA DLTLKELYAL LQLRTEVFVV EQKCPYQEVD GLDLVGDTHH DATA SEQUENCE LXAWRDGQLL AYLRLLDPVR HEGQVVIGRV VSSSAARXQG LGHQLXERAL DATA SEQUENCE QAAERLWLDT PVYLSAQAHL QAYYGRYGFV AVTEVYLEDD IPHIGXRRA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.650 174.600 0.084 0.000 1.055 2 S CA 0.000 58.259 58.200 0.099 0.000 1.107 2 S CB 0.000 63.271 63.200 0.118 0.000 0.593 3 L N 3.006 124.295 121.223 0.110 0.000 2.342 3 L HA 0.719 5.059 4.340 -0.000 0.000 0.271 3 L C -1.288 175.568 176.870 -0.023 0.000 1.008 3 L CA -0.253 54.580 54.840 -0.012 0.000 0.818 3 L CB 1.752 43.747 42.059 -0.107 0.000 1.296 3 L HN 0.412 nan 8.230 nan 0.000 0.427 4 D N 2.099 122.450 120.400 -0.082 0.000 2.359 4 D HA 0.322 4.962 4.640 -0.000 0.000 0.230 4 D C -1.464 174.818 176.300 -0.030 0.000 1.118 4 D CA 0.078 54.096 54.000 0.029 0.000 0.844 4 D CB 0.393 41.248 40.800 0.092 0.000 1.059 4 D HN 0.243 nan 8.370 nan 0.000 0.493 5 W N 2.495 123.892 121.300 0.161 0.000 2.496 5 W HA 0.529 5.189 4.660 -0.000 0.000 0.327 5 W C 0.179 176.796 176.519 0.164 0.000 1.086 5 W CA -0.774 56.672 57.345 0.169 0.000 1.222 5 W CB 1.961 31.495 29.460 0.122 0.000 1.304 5 W HN 0.274 nan 8.180 nan 0.000 0.547 6 T N 1.023 115.842 114.554 0.442 0.000 3.097 6 T HA 0.395 4.745 4.350 -0.000 0.000 0.332 6 T C -1.777 173.120 174.700 0.328 0.000 1.269 6 T CA -0.678 61.612 62.100 0.317 0.000 1.076 6 T CB 0.889 69.905 68.868 0.247 0.000 1.209 6 T HN 0.596 nan 8.240 nan 0.000 0.474 7 C N 5.399 124.859 119.300 0.267 0.000 2.291 7 C HA 0.715 5.175 4.460 -0.000 0.000 0.322 7 C C -0.346 174.818 174.990 0.290 0.000 1.205 7 C CA -0.494 58.688 59.018 0.274 0.000 1.495 7 C CB -0.730 27.137 27.740 0.211 0.000 2.127 7 C HN 0.943 nan 8.230 nan 0.000 0.452 8 K N 3.979 124.565 120.400 0.310 0.000 2.221 8 K HA 0.319 4.639 4.320 -0.000 0.000 0.258 8 K C -0.284 176.394 176.600 0.130 0.000 0.944 8 K CA -0.572 55.864 56.287 0.248 0.000 0.823 8 K CB 1.144 33.783 32.500 0.231 0.000 1.113 8 K HN 0.779 nan 8.250 nan 0.000 0.431 9 H N 2.676 121.620 119.070 -0.210 0.000 2.732 9 H HA -0.037 4.519 4.556 -0.000 0.000 0.351 9 H C 1.148 176.382 175.328 -0.157 0.000 1.090 9 H CA 0.693 56.359 56.048 -0.636 0.000 1.431 9 H CB 0.849 30.297 29.762 -0.522 0.000 1.447 9 H HN 0.808 nan 8.280 nan 0.000 0.582 10 H N 3.381 122.404 119.070 -0.079 0.000 2.431 10 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 10 H C 1.702 177.166 175.328 0.226 0.000 1.115 10 H CA 1.809 57.978 56.048 0.202 0.000 1.277 10 H CB -0.276 29.599 29.762 0.188 0.000 1.372 10 H HN 0.543 nan 8.280 nan 0.000 0.516 11 A N 0.711 123.481 122.820 -0.084 0.000 2.070 11 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 11 A C 1.490 179.093 177.584 0.031 0.000 1.159 11 A CA 1.527 53.547 52.037 -0.027 0.000 0.656 11 A CB -0.154 18.747 19.000 -0.166 0.000 0.800 11 A HN 0.556 nan 8.150 nan 0.000 0.453 12 D N -0.520 119.915 120.400 0.057 0.000 2.340 12 D HA 0.203 4.843 4.640 -0.000 0.000 0.217 12 D C 0.173 176.516 176.300 0.071 0.000 1.081 12 D CA 0.001 54.029 54.000 0.047 0.000 0.842 12 D CB 0.100 40.923 40.800 0.038 0.000 0.934 12 D HN 0.367 nan 8.370 nan 0.000 0.511 13 L N 1.246 122.528 121.223 0.099 0.000 2.439 13 L HA 0.118 4.458 4.340 -0.000 0.000 0.269 13 L C 1.305 178.211 176.870 0.060 0.000 1.179 13 L CA -0.019 54.875 54.840 0.090 0.000 0.828 13 L CB 0.782 42.890 42.059 0.083 0.000 1.106 13 L HN -0.032 nan 8.230 nan 0.000 0.467 14 T N -1.001 113.581 114.554 0.047 0.000 2.912 14 T HA 0.381 4.731 4.350 -0.000 0.000 0.280 14 T C 1.316 176.041 174.700 0.042 0.000 0.989 14 T CA -0.910 61.206 62.100 0.027 0.000 0.995 14 T CB 1.092 69.958 68.868 -0.003 0.000 1.077 14 T HN 0.429 nan 8.240 nan 0.000 0.531 15 L N 0.232 121.472 121.223 0.030 0.000 1.989 15 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 15 L C 2.887 179.804 176.870 0.077 0.000 1.071 15 L CA 1.619 56.485 54.840 0.042 0.000 0.749 15 L CB -0.716 41.344 42.059 0.003 0.000 0.890 15 L HN 0.735 nan 8.230 nan 0.000 0.431 16 K N 0.269 120.696 120.400 0.046 0.000 2.044 16 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 16 K C 2.000 178.720 176.600 0.201 0.000 1.049 16 K CA 1.810 58.152 56.287 0.091 0.000 0.927 16 K CB -0.190 32.323 32.500 0.022 0.000 0.713 16 K HN 0.343 nan 8.250 nan 0.000 0.443 17 E N 0.619 120.917 120.200 0.164 0.000 2.047 17 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 17 E C 2.037 178.739 176.600 0.170 0.000 0.987 17 E CA 0.769 57.325 56.400 0.260 0.000 0.799 17 E CB -0.083 29.736 29.700 0.199 0.000 0.752 17 E HN 0.206 nan 8.360 nan 0.000 0.449 18 L N 0.145 121.429 121.223 0.100 0.000 1.989 18 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 18 L C 2.415 179.311 176.870 0.044 0.000 1.071 18 L CA 1.639 56.494 54.840 0.026 0.000 0.749 18 L CB -0.313 41.773 42.059 0.046 0.000 0.890 18 L HN 0.253 nan 8.230 nan 0.000 0.431 19 Y N 0.055 120.350 120.300 -0.007 0.000 2.097 19 Y HA -0.337 4.213 4.550 -0.000 0.000 0.282 19 Y C 2.512 178.400 175.900 -0.020 0.000 1.152 19 Y CA 1.963 60.056 58.100 -0.011 0.000 1.136 19 Y CB -0.303 38.163 38.460 0.011 0.000 0.975 19 Y HN 0.288 nan 8.280 nan 0.000 0.498 20 A N 0.323 123.257 122.820 0.191 0.000 1.865 20 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 20 A C 2.124 179.620 177.584 -0.145 0.000 1.191 20 A CA 2.180 54.262 52.037 0.075 0.000 0.623 20 A CB -1.427 17.735 19.000 0.270 0.000 0.826 20 A HN 0.655 nan 8.150 nan 0.000 0.444 21 L N -1.760 119.356 121.223 -0.177 0.000 2.141 21 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 21 L C 2.053 178.689 176.870 -0.390 0.000 1.094 21 L CA 1.613 56.199 54.840 -0.423 0.000 0.763 21 L CB -0.696 41.011 42.059 -0.586 0.000 0.908 21 L HN 0.265 nan 8.230 nan 0.000 0.437 22 L N -0.651 120.403 121.223 -0.282 0.000 2.217 22 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 22 L C 2.875 179.583 176.870 -0.269 0.000 1.107 22 L CA 0.928 55.618 54.840 -0.249 0.000 0.783 22 L CB -0.587 41.336 42.059 -0.226 0.000 0.919 22 L HN 0.526 nan 8.230 nan 0.000 0.442 23 Q N 0.459 120.069 119.800 -0.317 0.000 2.049 23 Q HA -0.218 4.122 4.340 -0.000 0.000 0.198 23 Q C 2.293 178.165 176.000 -0.212 0.000 0.971 23 Q CA 1.526 57.157 55.803 -0.287 0.000 0.833 23 Q CB -0.074 28.503 28.738 -0.267 0.000 0.896 23 Q HN 0.384 nan 8.270 nan 0.000 0.434 24 L N 1.171 122.257 121.223 -0.228 0.000 2.046 24 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 24 L C 2.379 179.117 176.870 -0.221 0.000 1.077 24 L CA 1.711 56.416 54.840 -0.224 0.000 0.747 24 L CB -0.378 41.526 42.059 -0.258 0.000 0.896 24 L HN 0.091 nan 8.230 nan 0.000 0.432 25 R N -1.418 118.971 120.500 -0.185 0.000 2.081 25 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 25 R C 2.073 178.374 176.300 0.002 0.000 1.131 25 R CA 1.854 57.925 56.100 -0.048 0.000 0.960 25 R CB -0.664 29.716 30.300 0.133 0.000 0.856 25 R HN 0.386 nan 8.270 nan 0.000 0.436 26 T N 0.487 115.012 114.554 -0.048 0.000 2.821 26 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 26 T C 1.610 176.283 174.700 -0.044 0.000 1.046 26 T CA 1.237 63.319 62.100 -0.030 0.000 1.139 26 T CB -0.087 68.728 68.868 -0.089 0.000 0.871 26 T HN 0.390 nan 8.240 nan 0.000 0.454 27 E N 0.405 120.545 120.200 -0.101 0.000 2.085 27 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 27 E C 1.992 178.523 176.600 -0.114 0.000 0.994 27 E CA 1.239 57.578 56.400 -0.102 0.000 0.801 27 E CB 0.024 29.650 29.700 -0.124 0.000 0.743 27 E HN 0.298 nan 8.360 nan 0.000 0.453 28 V N -0.216 119.575 119.914 -0.206 0.000 2.326 28 V HA -0.105 4.015 4.120 -0.000 0.000 0.238 28 V C 2.016 178.008 176.094 -0.169 0.000 1.038 28 V CA 1.355 63.489 62.300 -0.277 0.000 1.032 28 V CB -0.674 30.830 31.823 -0.532 0.000 0.675 28 V HN 0.283 nan 8.190 nan 0.000 0.467 29 F N -0.196 119.800 119.950 0.077 0.000 2.216 29 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 29 F C 2.159 178.084 175.800 0.209 0.000 1.085 29 F CA 1.162 59.254 58.000 0.154 0.000 1.326 29 F CB -0.236 38.922 39.000 0.264 0.000 1.027 29 F HN -0.011 nan 8.300 nan 0.000 0.497 30 V N -1.510 118.582 119.914 0.295 0.000 2.627 30 V HA -0.090 4.030 4.120 -0.000 0.000 0.239 30 V C 1.923 178.081 176.094 0.107 0.000 1.077 30 V CA 0.678 63.105 62.300 0.212 0.000 1.103 30 V CB 0.017 31.906 31.823 0.110 0.000 0.802 30 V HN 0.010 nan 8.190 nan 0.000 0.482 31 V N 1.435 121.378 119.914 0.049 0.000 2.249 31 V HA -0.203 3.917 4.120 -0.000 0.000 0.239 31 V C 2.527 178.630 176.094 0.014 0.000 1.038 31 V CA 2.295 64.607 62.300 0.019 0.000 1.005 31 V CB -0.868 30.949 31.823 -0.009 0.000 0.646 31 V HN 0.824 nan 8.190 nan 0.000 0.455 32 E N 0.328 120.525 120.200 -0.006 0.000 2.204 32 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 32 E C 1.875 178.481 176.600 0.010 0.000 0.990 32 E CA 1.539 57.932 56.400 -0.011 0.000 0.821 32 E CB -0.279 29.399 29.700 -0.037 0.000 0.750 32 E HN 0.670 nan 8.360 nan 0.000 0.477 33 Q N 0.548 120.372 119.800 0.040 0.000 2.360 33 Q HA 0.084 4.424 4.340 -0.000 0.000 0.202 33 Q C -0.535 175.502 176.000 0.062 0.000 0.915 33 Q CA -0.085 55.754 55.803 0.060 0.000 0.943 33 Q CB 0.163 28.968 28.738 0.111 0.000 1.064 33 Q HN 0.169 nan 8.270 nan 0.000 0.511 34 K N 0.186 120.620 120.400 0.058 0.000 3.730 34 K HA -0.213 4.107 4.320 -0.000 0.000 0.276 34 K C -1.040 175.604 176.600 0.073 0.000 0.904 34 K CA 0.281 56.601 56.287 0.055 0.000 0.741 34 K CB -1.768 30.752 32.500 0.033 0.000 1.542 34 K HN 0.249 nan 8.250 nan 0.000 0.446 35 C N 2.198 121.568 119.300 0.118 0.000 2.534 35 C HA 0.305 4.765 4.460 -0.000 0.000 0.309 35 C C -2.213 172.923 174.990 0.244 0.000 1.072 35 C CA -1.963 57.143 59.018 0.148 0.000 1.441 35 C CB 0.522 28.327 27.740 0.109 0.000 1.906 35 C HN 0.370 nan 8.230 nan 0.000 0.429 36 P HA 0.121 nan 4.420 nan 0.000 0.235 36 P C -0.894 176.507 177.300 0.168 0.000 1.765 36 P CA 0.448 63.626 63.100 0.130 0.000 1.034 36 P CB -0.604 31.139 31.700 0.071 0.000 1.984 37 Y N -0.741 119.567 120.300 0.013 0.000 2.631 37 Y HA 0.633 5.183 4.550 -0.000 0.000 0.328 37 Y C 0.430 176.331 175.900 0.001 0.000 1.118 37 Y CA -2.222 55.879 58.100 0.002 0.000 1.206 37 Y CB 0.398 38.854 38.460 -0.006 0.000 1.337 37 Y HN -0.166 nan 8.280 nan 0.000 0.515 38 Q N 1.909 121.548 119.800 -0.268 0.000 2.641 38 Q HA 0.113 4.453 4.340 -0.000 0.000 0.225 38 Q C 0.778 176.408 176.000 -0.618 0.000 1.309 38 Q CA 0.412 56.008 55.803 -0.346 0.000 0.935 38 Q CB 0.128 28.798 28.738 -0.114 0.000 1.557 38 Q HN 0.826 nan 8.270 nan 0.000 0.563 39 E N 2.058 121.737 120.200 -0.869 0.000 2.160 39 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 39 E C -0.241 176.217 176.600 -0.236 0.000 0.991 39 E CA 0.919 56.935 56.400 -0.639 0.000 0.810 39 E CB 0.204 29.672 29.700 -0.387 0.000 0.742 39 E HN 0.404 nan 8.360 nan 0.000 0.466 40 V N 3.423 123.224 119.914 -0.189 0.000 2.222 40 V HA 0.048 4.168 4.120 -0.000 0.000 0.253 40 V C 0.264 176.317 176.094 -0.069 0.000 1.210 40 V CA 0.400 62.643 62.300 -0.094 0.000 1.079 40 V CB 0.189 31.962 31.823 -0.083 0.000 1.265 40 V HN 0.305 nan 8.190 nan 0.000 0.494 41 D N 2.276 122.653 120.400 -0.039 0.000 2.349 41 D HA 0.067 4.707 4.640 -0.000 0.000 0.224 41 D C 1.597 177.898 176.300 0.001 0.000 1.029 41 D CA 0.744 54.736 54.000 -0.013 0.000 0.879 41 D CB 0.249 41.059 40.800 0.017 0.000 0.906 41 D HN 0.658 nan 8.370 nan 0.000 0.528 42 G N 0.376 109.176 108.800 0.001 0.000 2.184 42 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 42 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 42 G C 0.815 175.719 174.900 0.007 0.000 0.975 42 G CA 0.481 45.581 45.100 0.001 0.000 0.642 42 G HN 0.454 nan 8.290 nan 0.000 0.536 43 L N 0.057 121.296 121.223 0.026 0.000 2.607 43 L HA 0.236 4.576 4.340 -0.000 0.000 0.228 43 L C 1.778 178.670 176.870 0.037 0.000 1.123 43 L CA 0.145 55.007 54.840 0.037 0.000 0.890 43 L CB -0.015 42.079 42.059 0.058 0.000 1.103 43 L HN 0.040 nan 8.230 nan 0.000 0.468 44 D N 0.946 121.383 120.400 0.063 0.000 2.162 44 D HA 0.009 4.649 4.640 -0.000 0.000 0.203 44 D C 1.347 177.692 176.300 0.076 0.000 0.967 44 D CA 1.216 55.315 54.000 0.166 0.000 0.840 44 D CB 0.409 41.321 40.800 0.186 0.000 0.972 44 D HN 0.312 nan 8.370 nan 0.000 0.482 45 L N 1.299 122.450 121.223 -0.119 0.000 3.141 45 L HA 0.251 4.590 4.340 -0.000 0.000 0.263 45 L C -0.100 176.342 176.870 -0.714 0.000 1.312 45 L CA -0.469 54.122 54.840 -0.416 0.000 1.012 45 L CB 0.840 42.855 42.059 -0.074 0.000 1.408 45 L HN -0.219 nan 8.230 nan 0.000 0.559 46 V N -4.073 115.463 119.914 -0.630 0.000 3.001 46 V HA 0.962 5.082 4.120 -0.000 0.000 0.314 46 V C 0.984 177.031 176.094 -0.079 0.000 1.099 46 V CA 0.017 62.151 62.300 -0.278 0.000 0.989 46 V CB 1.256 33.025 31.823 -0.091 0.000 1.040 46 V HN 0.403 nan 8.190 nan 0.000 0.434 47 G N 1.882 110.767 108.800 0.141 0.000 2.690 47 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.334 47 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.334 47 G C 0.168 175.298 174.900 0.384 0.000 1.250 47 G CA 1.059 46.299 45.100 0.233 0.000 0.994 47 G HN 1.079 nan 8.290 nan 0.000 0.549 48 D N 1.074 121.658 120.400 0.306 0.000 2.788 48 D HA 0.330 4.970 4.640 -0.000 0.000 0.289 48 D C 0.967 177.441 176.300 0.290 0.000 1.340 48 D CA 0.698 54.864 54.000 0.277 0.000 0.831 48 D CB 0.254 41.395 40.800 0.569 0.000 1.103 48 D HN 0.680 nan 8.370 nan 0.000 0.476 49 T N -0.719 113.947 114.554 0.187 0.000 2.916 49 T HA 0.128 4.478 4.350 -0.000 0.000 0.303 49 T C 0.005 174.710 174.700 0.007 0.000 1.025 49 T CA 0.222 62.405 62.100 0.139 0.000 1.142 49 T CB 0.884 69.743 68.868 -0.015 0.000 0.947 49 T HN 0.016 nan 8.240 nan 0.000 0.544 50 H N 1.457 120.496 119.070 -0.053 0.000 2.616 50 H HA 0.524 5.079 4.556 -0.000 0.000 0.353 50 H C -0.146 175.018 175.328 -0.274 0.000 1.170 50 H CA -0.680 55.328 56.048 -0.067 0.000 1.212 50 H CB 1.098 30.906 29.762 0.076 0.000 1.653 50 H HN 0.684 nan 8.280 nan 0.000 0.537 51 H N 1.604 120.834 119.070 0.266 0.000 2.589 51 H HA 0.211 4.767 4.556 -0.000 0.000 0.335 51 H C -0.624 174.828 175.328 0.206 0.000 1.019 51 H CA -0.629 55.556 56.048 0.229 0.000 1.213 51 H CB 2.282 32.297 29.762 0.421 0.000 1.472 51 H HN 0.294 nan 8.280 nan 0.000 0.508 55 W N 1.488 122.598 121.300 -0.316 0.000 2.551 55 W HA 0.827 5.487 4.660 -0.000 0.000 0.330 55 W C 0.654 177.086 176.519 -0.144 0.000 1.063 55 W CA -0.249 56.995 57.345 -0.170 0.000 1.222 55 W CB 1.580 30.987 29.460 -0.088 0.000 1.349 55 W HN 0.810 nan 8.180 nan 0.000 0.536 56 R N 2.327 122.914 120.500 0.144 0.000 2.548 56 R HA 0.198 4.538 4.340 -0.000 0.000 0.280 56 R C -0.892 175.472 176.300 0.105 0.000 1.061 56 R CA -0.541 55.608 56.100 0.081 0.000 0.915 56 R CB 1.215 31.520 30.300 0.008 0.000 1.210 56 R HN 0.569 nan 8.270 nan 0.000 0.442 57 D N 3.397 123.847 120.400 0.085 0.000 2.706 57 D HA -0.194 4.446 4.640 -0.000 0.000 0.230 57 D C 0.845 177.209 176.300 0.107 0.000 1.184 57 D CA 2.242 56.285 54.000 0.073 0.000 0.628 57 D CB -1.004 39.824 40.800 0.046 0.000 1.019 57 D HN 1.052 nan 8.370 nan 0.000 0.415 58 G N -0.655 108.246 108.800 0.168 0.000 2.168 58 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.263 58 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.263 58 G C 0.160 175.291 174.900 0.386 0.000 0.977 58 G CA 0.622 45.862 45.100 0.235 0.000 0.659 58 G HN 0.539 nan 8.290 nan 0.000 0.533 59 Q N -0.612 119.367 119.800 0.298 0.000 2.309 59 Q HA 0.624 4.964 4.340 -0.000 0.000 0.264 59 Q C -0.307 175.545 176.000 -0.246 0.000 1.008 59 Q CA -0.946 54.902 55.803 0.075 0.000 0.853 59 Q CB 2.395 31.124 28.738 -0.014 0.000 1.314 59 Q HN 0.188 nan 8.270 nan 0.000 0.448 60 L N 4.729 125.527 121.223 -0.708 0.000 2.261 60 L HA 0.213 4.553 4.340 -0.000 0.000 0.289 60 L C -0.022 176.506 176.870 -0.571 0.000 1.059 60 L CA 0.278 54.409 54.840 -1.182 0.000 0.816 60 L CB 0.327 41.607 42.059 -1.299 0.000 1.191 60 L HN 0.851 nan 8.230 nan 0.000 0.431 61 L N 4.830 125.773 121.223 -0.466 0.000 2.357 61 L HA 0.331 4.671 4.340 -0.000 0.000 0.211 61 L C 0.730 177.466 176.870 -0.222 0.000 1.075 61 L CA 0.240 54.911 54.840 -0.282 0.000 0.830 61 L CB 0.047 41.975 42.059 -0.218 0.000 0.996 61 L HN 0.704 nan 8.230 nan 0.000 0.467 62 A N -1.080 121.591 122.820 -0.248 0.000 2.572 62 A HA 0.663 4.983 4.320 -0.000 0.000 0.295 62 A C -1.952 175.648 177.584 0.027 0.000 1.072 62 A CA -0.306 51.679 52.037 -0.087 0.000 0.691 62 A CB 1.790 20.767 19.000 -0.038 0.000 1.291 62 A HN 0.108 nan 8.150 nan 0.000 0.404 63 Y N 0.771 121.073 120.300 0.004 0.000 2.641 63 Y HA 0.607 5.157 4.550 -0.000 0.000 0.333 63 Y C -2.114 173.882 175.900 0.159 0.000 1.174 63 Y CA -0.966 57.185 58.100 0.085 0.000 1.057 63 Y CB 1.432 39.912 38.460 0.032 0.000 1.322 63 Y HN 1.481 nan 8.280 nan 0.000 0.457 64 L N 1.824 122.580 121.223 -0.779 0.000 2.622 64 L HA 0.713 5.053 4.340 -0.000 0.000 0.258 64 L C -1.937 174.434 176.870 -0.831 0.000 0.996 64 L CA -1.064 53.445 54.840 -0.552 0.000 0.858 64 L CB 2.181 44.164 42.059 -0.126 0.000 1.449 64 L HN 0.811 nan 8.230 nan 0.000 0.411 65 R N 1.372 121.662 120.500 -0.351 0.000 2.599 65 R HA 0.877 5.217 4.340 -0.000 0.000 0.295 65 R C -1.838 174.412 176.300 -0.085 0.000 0.963 65 R CA -0.700 55.288 56.100 -0.188 0.000 0.883 65 R CB 1.554 31.882 30.300 0.046 0.000 1.171 65 R HN 0.806 nan 8.270 nan 0.000 0.450 66 L N 4.671 125.870 121.223 -0.040 0.000 2.298 66 L HA 0.387 4.727 4.340 -0.000 0.000 0.284 66 L C -0.947 175.930 176.870 0.012 0.000 1.013 66 L CA -0.710 54.150 54.840 0.034 0.000 0.824 66 L CB 1.548 43.730 42.059 0.206 0.000 1.221 66 L HN 0.442 nan 8.230 nan 0.000 0.418 67 L N 3.004 124.163 121.223 -0.106 0.000 2.292 67 L HA 0.287 4.627 4.340 -0.000 0.000 0.284 67 L C 0.086 176.819 176.870 -0.228 0.000 1.065 67 L CA -0.371 54.402 54.840 -0.112 0.000 0.806 67 L CB 1.079 42.954 42.059 -0.307 0.000 1.175 67 L HN 0.655 nan 8.230 nan 0.000 0.431 68 D N 4.747 125.063 120.400 -0.140 0.000 2.382 68 D HA 0.101 4.741 4.640 -0.000 0.000 0.240 68 D C -1.917 174.174 176.300 -0.347 0.000 1.146 68 D CA -1.015 52.713 54.000 -0.453 0.000 0.897 68 D CB 0.602 41.447 40.800 0.075 0.000 1.197 68 D HN 0.385 nan 8.370 nan 0.000 0.432 69 P HA -0.138 nan 4.420 nan 0.000 0.222 69 P C 1.550 178.757 177.300 -0.155 0.000 1.153 69 P CA 0.728 63.644 63.100 -0.307 0.000 0.798 69 P CB -0.029 31.453 31.700 -0.362 0.000 0.796 70 V N -1.438 118.414 119.914 -0.103 0.000 2.970 70 V HA 0.042 4.162 4.120 -0.000 0.000 0.260 70 V C 2.036 178.050 176.094 -0.134 0.000 1.100 70 V CA 1.138 63.396 62.300 -0.070 0.000 1.122 70 V CB -1.273 30.546 31.823 -0.005 0.000 0.721 70 V HN -0.074 nan 8.190 nan 0.000 0.483 71 R N -0.883 119.485 120.500 -0.219 0.000 2.334 71 R HA 0.264 4.604 4.340 -0.000 0.000 0.216 71 R C 0.279 176.082 176.300 -0.828 0.000 0.905 71 R CA 0.225 56.059 56.100 -0.444 0.000 1.064 71 R CB 0.140 30.172 30.300 -0.446 0.000 1.046 71 R HN 0.637 nan 8.270 nan 0.000 0.508 72 H N 0.407 119.398 119.070 -0.131 0.000 2.716 72 H HA 0.115 4.671 4.556 -0.000 0.000 0.230 72 H C -0.642 174.593 175.328 -0.156 0.000 1.401 72 H CA -0.463 55.493 56.048 -0.153 0.000 1.168 72 H CB 0.488 30.143 29.762 -0.178 0.000 1.935 72 H HN 0.039 nan 8.280 nan 0.000 0.538 73 E N 0.572 120.718 120.200 -0.089 0.000 2.238 73 E HA -0.226 4.124 4.350 -0.000 0.000 0.219 73 E C 1.309 177.870 176.600 -0.065 0.000 1.275 73 E CA 1.053 57.407 56.400 -0.077 0.000 0.714 73 E CB -1.683 27.968 29.700 -0.082 0.000 1.154 73 E HN 0.958 nan 8.360 nan 0.000 0.363 74 G N -0.613 108.147 108.800 -0.066 0.000 2.143 74 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.248 74 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.248 74 G C -0.069 174.795 174.900 -0.061 0.000 0.991 74 G CA 0.418 45.484 45.100 -0.056 0.000 0.689 74 G HN 0.382 nan 8.290 nan 0.000 0.522 75 Q N -0.594 119.158 119.800 -0.079 0.000 2.323 75 Q HA 0.576 4.916 4.340 -0.000 0.000 0.271 75 Q C -0.072 175.845 176.000 -0.137 0.000 1.048 75 Q CA -0.742 55.021 55.803 -0.067 0.000 0.792 75 Q CB 3.136 31.857 28.738 -0.028 0.000 1.280 75 Q HN 0.786 nan 8.270 nan 0.000 0.441 76 V N 1.051 120.857 119.914 -0.179 0.000 2.530 76 V HA 0.444 4.564 4.120 -0.000 0.000 0.282 76 V C -0.413 175.601 176.094 -0.135 0.000 1.048 76 V CA -0.229 61.874 62.300 -0.329 0.000 0.997 76 V CB 1.155 32.725 31.823 -0.420 0.000 0.987 76 V HN 0.528 nan 8.190 nan 0.000 0.477 77 V N 7.357 127.162 119.914 -0.181 0.000 2.427 77 V HA 0.474 4.594 4.120 -0.000 0.000 0.286 77 V C 0.283 176.329 176.094 -0.080 0.000 1.034 77 V CA -0.421 61.822 62.300 -0.095 0.000 0.893 77 V CB 1.418 33.096 31.823 -0.242 0.000 0.982 77 V HN 0.840 nan 8.190 nan 0.000 0.452 78 I N 3.898 124.448 120.570 -0.035 0.000 2.354 78 I HA 0.734 4.904 4.170 -0.000 0.000 0.292 78 I C 0.663 176.728 176.117 -0.086 0.000 0.989 78 I CA 0.163 61.430 61.300 -0.055 0.000 1.188 78 I CB 1.612 39.580 38.000 -0.052 0.000 1.342 78 I HN 0.791 nan 8.210 nan 0.000 0.457 79 G N 4.041 112.803 108.800 -0.063 0.000 2.708 79 G HA2 0.479 4.439 3.960 -0.000 0.000 0.289 79 G HA3 0.479 4.439 3.960 -0.000 0.000 0.289 79 G C -0.595 174.316 174.900 0.020 0.000 1.416 79 G CA -0.650 44.419 45.100 -0.052 0.000 0.829 79 G HN 0.435 nan 8.290 nan 0.000 0.480 80 R N -1.568 118.944 120.500 0.019 0.000 3.416 80 R HA -0.145 4.195 4.340 -0.000 0.000 0.263 80 R C 0.291 176.846 176.300 0.425 0.000 1.053 80 R CA 0.464 56.685 56.100 0.202 0.000 0.705 80 R CB -2.760 27.772 30.300 0.386 0.000 1.124 80 R HN 0.523 nan 8.270 nan 0.000 0.444 81 V N 0.575 120.660 119.914 0.285 0.000 2.479 81 V HA 0.319 4.439 4.120 -0.000 0.000 0.281 81 V C 0.964 177.268 176.094 0.351 0.000 1.031 81 V CA 0.110 62.555 62.300 0.241 0.000 1.038 81 V CB 1.407 33.315 31.823 0.140 0.000 0.981 81 V HN 0.177 nan 8.190 nan 0.000 0.478 82 V N 4.642 124.709 119.914 0.255 0.000 3.178 82 V HA 0.909 5.029 4.120 -0.000 0.000 0.302 82 V C -0.666 175.446 176.094 0.030 0.000 1.262 82 V CA 0.139 62.491 62.300 0.086 0.000 1.030 82 V CB 3.010 34.774 31.823 -0.098 0.000 1.074 82 V HN 1.081 nan 8.190 nan 0.000 0.438 83 S N 2.486 118.150 115.700 -0.060 0.000 2.556 83 S HA 0.626 5.096 4.470 -0.000 0.000 0.271 83 S C -0.561 173.973 174.600 -0.111 0.000 1.135 83 S CA -0.169 57.992 58.200 -0.064 0.000 0.858 83 S CB 1.522 64.707 63.200 -0.026 0.000 1.114 83 S HN 1.530 nan 8.310 nan 0.000 0.468 84 S N 1.172 116.802 115.700 -0.117 0.000 2.549 84 S HA 0.191 4.661 4.470 -0.000 0.000 0.286 84 S C 1.472 176.018 174.600 -0.091 0.000 1.314 84 S CA 0.225 58.354 58.200 -0.118 0.000 1.062 84 S CB 0.542 63.670 63.200 -0.120 0.000 0.865 84 S HN 0.926 nan 8.310 nan 0.000 0.498 85 S N 4.042 119.689 115.700 -0.089 0.000 2.380 85 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 85 S C 2.052 176.620 174.600 -0.053 0.000 1.043 85 S CA 1.860 60.018 58.200 -0.069 0.000 1.038 85 S CB -0.740 62.421 63.200 -0.064 0.000 0.872 85 S HN 0.925 nan 8.310 nan 0.000 0.456 86 A N 0.326 123.115 122.820 -0.052 0.000 1.969 86 A HA 0.321 4.641 4.320 -0.000 0.000 0.218 86 A C 2.057 179.621 177.584 -0.033 0.000 1.169 86 A CA 1.618 53.632 52.037 -0.039 0.000 0.635 86 A CB -0.717 18.261 19.000 -0.037 0.000 0.810 86 A HN 0.758 nan 8.150 nan 0.000 0.445 87 A N -1.189 121.606 122.820 -0.042 0.000 2.423 87 A HA 0.376 4.696 4.320 -0.000 0.000 0.246 87 A C 1.129 178.700 177.584 -0.021 0.000 1.278 87 A CA -0.131 51.887 52.037 -0.031 0.000 0.903 87 A CB -0.260 18.713 19.000 -0.045 0.000 0.997 87 A HN 0.501 nan 8.150 nan 0.000 0.510 91 G N 1.194 110.079 108.800 0.143 0.000 2.484 91 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.218 91 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.218 91 G C 1.357 176.375 174.900 0.198 0.000 1.130 91 G CA 0.381 45.618 45.100 0.229 0.000 0.784 91 G HN 0.217 nan 8.290 nan 0.000 0.543 92 L N 0.611 121.920 121.223 0.143 0.000 2.046 92 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 92 L C 2.980 179.942 176.870 0.152 0.000 1.077 92 L CA 1.435 56.379 54.840 0.173 0.000 0.747 92 L CB -0.524 41.607 42.059 0.119 0.000 0.896 92 L HN 0.333 nan 8.230 nan 0.000 0.432 93 G N -1.544 107.282 108.800 0.044 0.000 2.418 93 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 93 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 93 G C 1.305 176.232 174.900 0.044 0.000 1.158 93 G CA 0.505 45.603 45.100 -0.004 0.000 0.771 93 G HN 0.429 nan 8.290 nan 0.000 0.545 94 H N 0.353 119.547 119.070 0.207 0.000 2.395 94 H HA 0.023 4.579 4.556 -0.000 0.000 0.299 94 H C 2.845 178.247 175.328 0.124 0.000 1.070 94 H CA 1.268 57.443 56.048 0.212 0.000 1.356 94 H CB -0.102 29.784 29.762 0.206 0.000 1.401 94 H HN 0.381 nan 8.280 nan 0.000 0.524 95 Q N 0.498 120.427 119.800 0.216 0.000 2.050 95 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 95 Q C 1.470 177.425 176.000 -0.075 0.000 0.980 95 Q CA 0.421 56.270 55.803 0.077 0.000 0.840 95 Q CB -0.238 28.639 28.738 0.232 0.000 0.898 95 Q HN 0.363 nan 8.270 nan 0.000 0.424 99 R N 1.004 121.416 120.500 -0.147 0.000 2.115 99 R HA 0.097 4.437 4.340 -0.000 0.000 0.230 99 R C 2.266 178.524 176.300 -0.071 0.000 1.111 99 R CA 1.311 57.300 56.100 -0.186 0.000 0.976 99 R CB -0.078 29.967 30.300 -0.425 0.000 0.870 99 R HN 0.188 nan 8.270 nan 0.000 0.445 100 A N 0.971 123.772 122.820 -0.032 0.000 1.873 100 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 100 A C 1.975 179.591 177.584 0.053 0.000 1.186 100 A CA 1.134 53.184 52.037 0.022 0.000 0.616 100 A CB -0.359 18.657 19.000 0.026 0.000 0.823 100 A HN 0.093 nan 8.150 nan 0.000 0.442 101 L N -0.415 120.843 121.223 0.059 0.000 2.046 101 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 101 L C 2.680 179.578 176.870 0.048 0.000 1.077 101 L CA 2.233 57.120 54.840 0.077 0.000 0.747 101 L CB -0.815 41.305 42.059 0.101 0.000 0.896 101 L HN 0.580 nan 8.230 nan 0.000 0.432 102 Q N -0.915 118.895 119.800 0.018 0.000 2.050 102 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 102 Q C 2.283 178.276 176.000 -0.011 0.000 0.980 102 Q CA 1.823 57.623 55.803 -0.004 0.000 0.840 102 Q CB -0.132 28.587 28.738 -0.031 0.000 0.898 102 Q HN 0.513 nan 8.270 nan 0.000 0.424 103 A N 0.656 123.470 122.820 -0.009 0.000 1.877 103 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 103 A C 2.286 179.853 177.584 -0.028 0.000 1.186 103 A CA 1.783 53.798 52.037 -0.035 0.000 0.620 103 A CB -1.147 17.849 19.000 -0.008 0.000 0.822 103 A HN 0.556 nan 8.150 nan 0.000 0.443 104 A N -0.300 122.576 122.820 0.092 0.000 1.883 104 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 104 A C 2.073 179.754 177.584 0.161 0.000 1.186 104 A CA 2.020 54.201 52.037 0.239 0.000 0.624 104 A CB -0.633 18.497 19.000 0.216 0.000 0.822 104 A HN 0.709 nan 8.150 nan 0.000 0.444 105 E N 0.006 120.249 120.200 0.072 0.000 2.077 105 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 105 E C 2.228 178.818 176.600 -0.016 0.000 0.989 105 E CA 1.478 57.902 56.400 0.040 0.000 0.800 105 E CB -0.161 29.550 29.700 0.020 0.000 0.746 105 E HN 0.736 nan 8.360 nan 0.000 0.452 106 R N 0.170 120.631 120.500 -0.066 0.000 2.115 106 R HA -0.044 4.296 4.340 -0.000 0.000 0.226 106 R C 2.195 178.359 176.300 -0.227 0.000 1.100 106 R CA 1.195 57.226 56.100 -0.115 0.000 0.980 106 R CB -0.359 29.879 30.300 -0.104 0.000 0.875 106 R HN 0.221 nan 8.270 nan 0.000 0.445 107 L N -1.061 119.931 121.223 -0.386 0.000 2.209 107 L HA 0.120 4.460 4.340 -0.000 0.000 0.207 107 L C 0.795 177.110 176.870 -0.926 0.000 1.094 107 L CA 0.315 54.640 54.840 -0.859 0.000 0.790 107 L CB 0.074 41.182 42.059 -1.584 0.000 0.932 107 L HN 0.315 nan 8.230 nan 0.000 0.447 108 W N 0.422 121.702 121.300 -0.033 0.000 1.139 108 W HA 0.257 4.917 4.660 -0.000 0.000 0.302 108 W C -0.592 175.922 176.519 -0.008 0.000 0.847 108 W CA -1.473 55.865 57.345 -0.011 0.000 1.982 108 W CB 0.254 29.711 29.460 -0.004 0.000 1.803 108 W HN -0.157 nan 8.180 nan 0.000 0.492 109 L N 3.709 124.996 121.223 0.107 0.000 2.795 109 L HA -0.206 4.134 4.340 -0.000 0.000 0.290 109 L C 0.893 177.814 176.870 0.084 0.000 1.206 109 L CA 1.653 56.536 54.840 0.071 0.000 0.919 109 L CB 0.299 42.376 42.059 0.030 0.000 1.227 109 L HN 0.379 nan 8.230 nan 0.000 0.483 110 D N 1.584 122.023 120.400 0.066 0.000 2.946 110 D HA -0.175 4.465 4.640 -0.000 0.000 0.202 110 D C 0.123 176.456 176.300 0.055 0.000 1.068 110 D CA 1.513 55.542 54.000 0.049 0.000 1.011 110 D CB -1.510 39.313 40.800 0.037 0.000 1.105 110 D HN 0.726 nan 8.370 nan 0.000 0.425 111 T N 2.230 116.838 114.554 0.090 0.000 2.780 111 T HA 0.425 4.775 4.350 -0.000 0.000 0.294 111 T C -2.028 172.695 174.700 0.039 0.000 0.949 111 T CA -1.013 61.127 62.100 0.067 0.000 1.074 111 T CB 1.848 70.769 68.868 0.089 0.000 0.910 111 T HN -0.042 nan 8.240 nan 0.000 0.501 112 P HA 0.221 nan 4.420 nan 0.000 0.270 112 P C -0.832 176.480 177.300 0.021 0.000 1.223 112 P CA -0.361 62.741 63.100 0.004 0.000 0.785 112 P CB 0.550 32.254 31.700 0.007 0.000 0.923 113 V N 2.239 122.166 119.914 0.022 0.000 2.513 113 V HA 0.325 4.445 4.120 -0.000 0.000 0.299 113 V C -0.455 175.780 176.094 0.234 0.000 1.035 113 V CA -0.479 61.882 62.300 0.101 0.000 0.889 113 V CB 1.197 33.089 31.823 0.116 0.000 0.988 113 V HN 0.498 nan 8.190 nan 0.000 0.440 114 Y N 6.330 126.692 120.300 0.104 0.000 2.485 114 Y HA 0.837 5.387 4.550 0.000 0.000 0.345 114 Y C -0.970 174.940 175.900 0.017 0.000 0.998 114 Y CA -1.143 57.020 58.100 0.105 0.000 1.059 114 Y CB 1.835 40.301 38.460 0.011 0.000 1.234 114 Y HN 0.565 nan 8.280 nan 0.000 0.461 115 L N 2.623 123.395 121.223 -0.752 0.000 2.518 115 L HA 0.572 4.912 4.340 -0.000 0.000 0.257 115 L C -1.576 174.848 176.870 -0.743 0.000 0.980 115 L CA -0.812 53.663 54.840 -0.608 0.000 0.837 115 L CB 1.286 42.925 42.059 -0.700 0.000 1.410 115 L HN 0.628 nan 8.230 nan 0.000 0.410 116 S N 1.604 117.108 115.700 -0.326 0.000 2.434 116 S HA 0.854 5.324 4.470 -0.000 0.000 0.318 116 S C -0.071 174.451 174.600 -0.130 0.000 1.062 116 S CA 0.144 58.287 58.200 -0.095 0.000 1.116 116 S CB -0.139 63.132 63.200 0.118 0.000 0.977 116 S HN 1.252 nan 8.310 nan 0.000 0.480 117 A N 4.502 127.178 122.820 -0.240 0.000 2.295 117 A HA 0.555 4.875 4.320 -0.000 0.000 0.318 117 A C -0.005 177.391 177.584 -0.312 0.000 1.134 117 A CA -0.704 51.170 52.037 -0.271 0.000 0.827 117 A CB 0.555 19.362 19.000 -0.322 0.000 1.136 117 A HN 0.835 nan 8.150 nan 0.000 0.493 118 Q N 0.871 120.405 119.800 -0.443 0.000 2.297 118 Q HA 0.295 4.635 4.340 -0.000 0.000 0.267 118 Q C 1.290 176.988 176.000 -0.503 0.000 1.006 118 Q CA 0.225 55.587 55.803 -0.734 0.000 0.896 118 Q CB 1.173 29.533 28.738 -0.629 0.000 1.186 118 Q HN 0.880 nan 8.270 nan 0.000 0.392 119 A N 3.180 125.770 122.820 -0.382 0.000 1.948 119 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 119 A C 1.657 179.143 177.584 -0.162 0.000 1.177 119 A CA 2.268 54.177 52.037 -0.213 0.000 0.636 119 A CB -0.847 18.067 19.000 -0.144 0.000 0.815 119 A HN 1.003 nan 8.150 nan 0.000 0.449 120 H N -0.696 118.306 119.070 -0.112 0.000 2.489 120 H HA 0.105 4.661 4.556 -0.000 0.000 0.293 120 H C 0.652 175.944 175.328 -0.060 0.000 1.066 120 H CA 1.213 57.215 56.048 -0.078 0.000 1.305 120 H CB -0.485 29.225 29.762 -0.086 0.000 1.386 120 H HN 0.446 nan 8.280 nan 0.000 0.551 121 L N -0.503 120.405 121.223 -0.525 0.000 3.100 121 L HA 0.360 4.700 4.340 -0.000 0.000 0.259 121 L C 1.340 178.157 176.870 -0.089 0.000 1.316 121 L CA -0.233 54.440 54.840 -0.279 0.000 0.992 121 L CB 0.219 42.007 42.059 -0.451 0.000 1.390 121 L HN 0.292 nan 8.230 nan 0.000 0.550 122 Q N 1.175 120.960 119.800 -0.025 0.000 2.187 122 Q HA -0.000 4.340 4.340 -0.000 0.000 0.199 122 Q C 1.992 178.054 176.000 0.104 0.000 0.957 122 Q CA 1.468 57.311 55.803 0.066 0.000 0.857 122 Q CB 0.304 29.055 28.738 0.021 0.000 0.929 122 Q HN 0.746 nan 8.270 nan 0.000 0.453 123 A N -0.103 122.760 122.820 0.071 0.000 2.014 123 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 123 A C 1.760 179.396 177.584 0.086 0.000 1.163 123 A CA 0.932 53.013 52.037 0.074 0.000 0.652 123 A CB -0.732 18.301 19.000 0.055 0.000 0.808 123 A HN 0.671 nan 8.150 nan 0.000 0.449 124 Y N -0.945 119.306 120.300 -0.082 0.000 2.200 124 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 124 Y C 1.929 177.771 175.900 -0.096 0.000 1.137 124 Y CA 1.857 59.872 58.100 -0.142 0.000 1.163 124 Y CB -0.293 37.965 38.460 -0.337 0.000 0.988 124 Y HN 0.348 nan 8.280 nan 0.000 0.518 125 Y N -0.245 120.178 120.300 0.205 0.000 2.395 125 Y HA 0.092 4.642 4.550 0.000 0.000 0.293 125 Y C 2.602 178.649 175.900 0.245 0.000 1.123 125 Y CA 0.812 58.993 58.100 0.134 0.000 1.227 125 Y CB -0.969 37.437 38.460 -0.090 0.000 1.012 125 Y HN 0.188 nan 8.280 nan 0.000 0.552 126 G N 0.138 109.100 108.800 0.271 0.000 2.422 126 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 126 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 126 G C 1.708 176.692 174.900 0.140 0.000 1.146 126 G CA 0.625 45.846 45.100 0.203 0.000 0.769 126 G HN 0.305 nan 8.290 nan 0.000 0.547 127 R N -1.088 119.450 120.500 0.063 0.000 2.241 127 R HA -0.039 4.301 4.340 -0.000 0.000 0.224 127 R C 1.429 177.649 176.300 -0.134 0.000 1.101 127 R CA 0.785 56.840 56.100 -0.074 0.000 0.995 127 R CB -0.247 29.942 30.300 -0.184 0.000 0.870 127 R HN 0.497 nan 8.270 nan 0.000 0.463 128 Y N -0.887 119.450 120.300 0.062 0.000 2.468 128 Y HA 0.206 4.756 4.550 -0.000 0.000 0.268 128 Y C 1.465 177.408 175.900 0.071 0.000 1.177 128 Y CA 0.466 58.637 58.100 0.118 0.000 1.265 128 Y CB 1.133 39.765 38.460 0.287 0.000 1.103 128 Y HN 0.228 nan 8.280 nan 0.000 0.522 129 G N -0.729 108.158 108.800 0.145 0.000 2.176 129 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.232 129 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.232 129 G C 0.011 174.876 174.900 -0.058 0.000 0.986 129 G CA -0.537 44.560 45.100 -0.006 0.000 0.643 129 G HN 0.171 nan 8.290 nan 0.000 0.522 130 F N 0.151 120.155 119.950 0.090 0.000 2.389 130 F HA 0.602 5.129 4.527 -0.000 0.000 0.337 130 F C 0.766 176.590 175.800 0.039 0.000 1.112 130 F CA -0.362 57.670 58.000 0.054 0.000 1.192 130 F CB 1.718 40.754 39.000 0.060 0.000 1.185 130 F HN -0.017 nan 8.300 nan 0.000 0.552 131 V N 2.467 122.494 119.914 0.188 0.000 2.638 131 V HA 0.585 4.705 4.120 -0.000 0.000 0.306 131 V C -0.198 175.958 176.094 0.102 0.000 1.052 131 V CA -1.395 60.974 62.300 0.115 0.000 0.885 131 V CB 1.620 33.481 31.823 0.064 0.000 0.999 131 V HN 0.956 nan 8.190 nan 0.000 0.424 132 A N 3.389 126.257 122.820 0.080 0.000 2.531 132 A HA 0.421 4.741 4.320 -0.000 0.000 0.236 132 A C 0.743 178.373 177.584 0.077 0.000 1.062 132 A CA 0.805 52.880 52.037 0.063 0.000 0.760 132 A CB 0.389 19.419 19.000 0.050 0.000 0.995 132 A HN 1.871 nan 8.150 nan 0.000 0.501 133 V N -0.546 119.427 119.914 0.099 0.000 3.392 133 V HA 0.396 4.516 4.120 -0.000 0.000 0.294 133 V C 0.302 176.473 176.094 0.128 0.000 1.561 133 V CA 0.779 63.149 62.300 0.117 0.000 1.056 133 V CB -0.867 31.050 31.823 0.156 0.000 0.882 133 V HN 1.411 nan 8.190 nan 0.000 0.440 134 T N -2.597 112.039 114.554 0.137 0.000 2.841 134 T HA 0.693 5.043 4.350 -0.000 0.000 0.296 134 T C -0.719 174.060 174.700 0.132 0.000 1.166 134 T CA -0.287 61.904 62.100 0.152 0.000 1.007 134 T CB 2.796 71.806 68.868 0.237 0.000 1.253 134 T HN 0.258 nan 8.240 nan 0.000 0.511 135 E N 0.209 120.491 120.200 0.137 0.000 2.342 135 E HA 0.458 4.807 4.350 -0.000 0.000 0.257 135 E C -0.242 176.434 176.600 0.128 0.000 1.150 135 E CA -0.677 55.787 56.400 0.106 0.000 0.926 135 E CB 1.090 30.846 29.700 0.092 0.000 1.074 135 E HN 0.730 nan 8.360 nan 0.000 0.449 136 V N 3.908 123.851 119.914 0.048 0.000 2.715 136 V HA 0.359 4.479 4.120 -0.000 0.000 0.299 136 V C -1.017 175.093 176.094 0.026 0.000 1.054 136 V CA 0.152 62.424 62.300 -0.048 0.000 1.077 136 V CB -0.238 31.547 31.823 -0.064 0.000 0.972 136 V HN 0.635 nan 8.190 nan 0.000 0.484 137 Y N 4.276 124.606 120.300 0.050 0.000 2.669 137 Y HA 0.833 5.383 4.550 0.000 0.000 0.335 137 Y C -1.295 174.636 175.900 0.051 0.000 1.116 137 Y CA -1.893 56.229 58.100 0.036 0.000 1.081 137 Y CB 1.041 39.514 38.460 0.021 0.000 1.297 137 Y HN 0.486 nan 8.280 nan 0.000 0.484 138 L N 1.441 122.798 121.223 0.223 0.000 2.322 138 L HA 0.494 4.834 4.340 -0.000 0.000 0.279 138 L C -0.494 176.462 176.870 0.143 0.000 1.036 138 L CA -0.527 54.390 54.840 0.129 0.000 0.807 138 L CB 1.637 43.745 42.059 0.082 0.000 1.226 138 L HN 0.818 nan 8.230 nan 0.000 0.433 139 E N 1.663 121.880 120.200 0.028 0.000 2.873 139 E HA 0.302 4.652 4.350 -0.000 0.000 0.232 139 E C -1.275 175.266 176.600 -0.098 0.000 1.123 139 E CA -0.153 56.170 56.400 -0.129 0.000 0.809 139 E CB 0.220 29.582 29.700 -0.563 0.000 1.366 139 E HN 0.677 nan 8.360 nan 0.000 0.400 140 D N 2.510 122.880 120.400 -0.050 0.000 2.767 140 D HA -0.158 4.482 4.640 -0.000 0.000 0.239 140 D C -0.800 175.501 176.300 0.003 0.000 1.103 140 D CA 0.893 54.873 54.000 -0.034 0.000 0.710 140 D CB -0.678 40.072 40.800 -0.084 0.000 1.084 140 D HN 0.627 nan 8.370 nan 0.000 0.435 141 D N -1.854 118.558 120.400 0.020 0.000 3.041 141 D HA -0.230 4.410 4.640 -0.000 0.000 0.220 141 D C -0.050 176.274 176.300 0.039 0.000 1.157 141 D CA 0.935 54.952 54.000 0.028 0.000 0.876 141 D CB -1.026 39.785 40.800 0.019 0.000 1.107 141 D HN 0.535 nan 8.370 nan 0.000 0.422 142 I N 0.486 121.099 120.570 0.071 0.000 2.410 142 I HA 0.309 4.479 4.170 -0.000 0.000 0.286 142 I C -2.360 173.842 176.117 0.141 0.000 1.009 142 I CA -2.334 59.020 61.300 0.090 0.000 1.111 142 I CB 1.586 39.657 38.000 0.118 0.000 1.262 142 I HN -0.324 nan 8.210 nan 0.000 0.443 143 P HA 0.096 nan 4.420 nan 0.000 0.261 143 P C -1.127 176.077 177.300 -0.160 0.000 1.203 143 P CA 0.501 63.583 63.100 -0.030 0.000 0.767 143 P CB 0.125 31.797 31.700 -0.045 0.000 0.785 144 H N 2.277 121.098 119.070 -0.415 0.000 2.676 144 H HA 0.733 5.289 4.556 -0.000 0.000 0.352 144 H C -0.086 174.804 175.328 -0.730 0.000 1.193 144 H CA -0.813 54.907 56.048 -0.548 0.000 1.243 144 H CB 1.787 31.189 29.762 -0.601 0.000 1.751 144 H HN 0.355 nan 8.280 nan 0.000 0.567 145 I N 0.167 120.519 120.570 -0.364 0.000 2.752 145 I HA 0.543 4.713 4.170 -0.000 0.000 0.295 145 I C 0.004 176.092 176.117 -0.047 0.000 1.219 145 I CA -0.511 60.665 61.300 -0.207 0.000 1.030 145 I CB 1.715 39.645 38.000 -0.118 0.000 1.259 145 I HN 0.723 nan 8.210 nan 0.000 0.423 149 R N 2.455 122.768 120.500 -0.311 0.000 2.437 149 R HA 0.762 5.102 4.340 -0.000 0.000 0.310 149 R C -0.243 175.902 176.300 -0.258 0.000 0.955 149 R CA -0.191 55.571 56.100 -0.563 0.000 0.851 149 R CB 1.802 31.288 30.300 -1.356 0.000 1.161 149 R HN 0.887 nan 8.270 nan 0.000 0.446 150 A N 0.000 122.718 122.820 -0.170 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 150 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486