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 3oow_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVQVGVIXGS KSDWSTXKEC CDILDNLGIG YECEVVSAHR TPDKXFDYAE DATA SEQUENCE TAKERGLKVI IAGAGGAAHL PGXVAAKTTL PVLGVPVKSS TLNGQDSLLS DATA SEQUENCE IVQXPAGIPV ATFAIGXAGA KNAALFAASI LQHTDINIAK ALAEFRAEQT DATA SEQUENCE RFVLENPDPR E 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 0.000 174.597 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 V N 4.250 124.161 119.914 -0.006 0.000 2.333 3 V HA 0.405 4.525 4.120 0.000 0.000 0.274 3 V C 0.682 176.791 176.094 0.025 0.000 1.028 3 V CA -0.118 62.186 62.300 0.006 0.000 0.851 3 V CB 1.012 32.831 31.823 -0.008 0.000 1.000 3 V HN 1.011 nan 8.190 nan 0.000 0.456 4 Q N 2.995 122.824 119.800 0.048 0.000 2.350 4 Q HA 0.264 4.604 4.340 0.000 0.000 0.225 4 Q C -0.171 175.869 176.000 0.066 0.000 0.878 4 Q CA 0.283 56.113 55.803 0.045 0.000 0.935 4 Q CB 1.720 30.480 28.738 0.037 0.000 1.099 4 Q HN 0.600 nan 8.270 nan 0.000 0.527 5 V N 0.480 120.458 119.914 0.106 0.000 2.540 5 V HA 0.573 4.693 4.120 0.000 0.000 0.302 5 V C -0.004 176.194 176.094 0.174 0.000 1.035 5 V CA -0.912 61.463 62.300 0.125 0.000 0.873 5 V CB 1.662 33.553 31.823 0.114 0.000 0.992 5 V HN 0.159 nan 8.190 nan 0.000 0.428 6 G N 3.052 111.960 108.800 0.180 0.000 2.335 6 G HA2 0.553 4.513 3.960 0.000 0.000 0.314 6 G HA3 0.553 4.513 3.960 0.000 0.000 0.314 6 G C -0.846 174.176 174.900 0.202 0.000 1.129 6 G CA -0.341 44.914 45.100 0.259 0.000 0.912 6 G HN 0.546 nan 8.290 nan 0.000 0.443 7 V N 5.035 125.060 119.914 0.185 0.000 2.328 7 V HA 0.464 4.584 4.120 0.000 0.000 0.278 7 V C 0.515 176.652 176.094 0.071 0.000 1.021 7 V CA -0.482 61.886 62.300 0.113 0.000 0.838 7 V CB 0.217 32.104 31.823 0.107 0.000 0.999 7 V HN 0.732 nan 8.190 nan 0.000 0.447 11 S N -0.597 115.107 115.700 0.007 0.000 2.570 11 S HA 0.518 4.988 4.470 0.000 0.000 0.270 11 S C 0.342 174.963 174.600 0.034 0.000 1.149 11 S CA -0.362 57.846 58.200 0.013 0.000 0.837 11 S CB 1.921 65.131 63.200 0.017 0.000 1.124 11 S HN 0.043 nan 8.310 nan 0.000 0.465 12 K N 1.004 121.418 120.400 0.024 0.000 2.280 12 K HA -0.079 4.241 4.320 0.000 0.000 0.202 12 K C 2.018 178.680 176.600 0.103 0.000 1.047 12 K CA 1.550 57.862 56.287 0.042 0.000 0.942 12 K CB -0.369 32.133 32.500 0.003 0.000 0.739 12 K HN 0.777 nan 8.250 nan 0.000 0.457 13 S N 1.012 116.757 115.700 0.076 0.000 2.481 13 S HA -0.089 4.381 4.470 0.000 0.000 0.231 13 S C 1.079 175.735 174.600 0.093 0.000 0.996 13 S CA 0.891 59.139 58.200 0.080 0.000 0.942 13 S CB -0.041 63.188 63.200 0.048 0.000 0.768 13 S HN 0.167 nan 8.310 nan 0.000 0.520 14 D N 0.451 120.913 120.400 0.103 0.000 2.363 14 D HA -0.020 4.620 4.640 0.000 0.000 0.226 14 D C 1.162 177.557 176.300 0.158 0.000 1.020 14 D CA 0.165 54.224 54.000 0.098 0.000 0.892 14 D CB -0.410 40.439 40.800 0.080 0.000 0.900 14 D HN 0.638 nan 8.370 nan 0.000 0.531 15 W N 2.091 123.384 121.300 -0.011 0.000 2.374 15 W HA -0.223 4.437 4.660 -0.000 0.000 0.288 15 W C 1.856 178.369 176.519 -0.011 0.000 1.218 15 W CA 1.476 58.815 57.345 -0.010 0.000 1.245 15 W CB 0.239 29.697 29.460 -0.004 0.000 1.126 15 W HN 0.034 nan 8.180 nan 0.000 0.545 16 S N -0.039 115.612 115.700 -0.082 0.000 2.447 16 S HA -0.087 4.383 4.470 0.000 0.000 0.233 16 S C 0.927 175.389 174.600 -0.230 0.000 1.006 16 S CA 1.159 59.233 58.200 -0.210 0.000 0.957 16 S CB -0.749 62.403 63.200 -0.080 0.000 0.773 16 S HN -0.008 nan 8.310 nan 0.000 0.507 20 E N 0.868 120.838 120.200 -0.383 0.000 2.208 20 E HA -0.116 4.234 4.350 0.000 0.000 0.193 20 E C 1.722 178.193 176.600 -0.214 0.000 0.988 20 E CA 1.163 57.419 56.400 -0.240 0.000 0.828 20 E CB -0.188 29.401 29.700 -0.186 0.000 0.763 20 E HN 0.426 nan 8.360 nan 0.000 0.478 21 C N 0.398 119.558 119.300 -0.233 0.000 2.462 21 C HA -0.130 4.330 4.460 0.000 0.000 0.278 21 C C 2.983 177.798 174.990 -0.292 0.000 1.253 21 C CA 0.845 59.725 59.018 -0.230 0.000 1.713 21 C CB -1.068 26.555 27.740 -0.195 0.000 2.049 21 C HN 0.485 nan 8.230 nan 0.000 0.477 22 C N 0.915 120.017 119.300 -0.330 0.000 2.413 22 C HA -0.087 4.373 4.460 0.000 0.000 0.277 22 C C 2.260 177.078 174.990 -0.287 0.000 1.265 22 C CA 1.441 60.166 59.018 -0.490 0.000 1.752 22 C CB -1.407 26.205 27.740 -0.213 0.000 1.998 22 C HN 0.629 nan 8.230 nan 0.000 0.489 23 D N 0.961 121.259 120.400 -0.171 0.000 2.123 23 D HA -0.099 4.541 4.640 0.000 0.000 0.196 23 D C 1.954 178.211 176.300 -0.072 0.000 0.992 23 D CA 1.190 55.142 54.000 -0.080 0.000 0.833 23 D CB -0.391 40.360 40.800 -0.081 0.000 0.954 23 D HN 0.465 nan 8.370 nan 0.000 0.455 24 I N 0.484 120.979 120.570 -0.125 0.000 2.202 24 I HA -0.227 3.943 4.170 0.000 0.000 0.242 24 I C 2.415 178.448 176.117 -0.141 0.000 1.091 24 I CA 0.663 61.881 61.300 -0.137 0.000 1.368 24 I CB -0.247 37.617 38.000 -0.227 0.000 1.058 24 I HN -0.006 nan 8.210 nan 0.000 0.410 25 L N 0.275 121.387 121.223 -0.186 0.000 2.079 25 L HA -0.265 4.075 4.340 0.000 0.000 0.210 25 L C 2.208 179.099 176.870 0.036 0.000 1.081 25 L CA 1.297 56.065 54.840 -0.121 0.000 0.752 25 L CB -0.741 41.168 42.059 -0.251 0.000 0.896 25 L HN 0.291 nan 8.230 nan 0.000 0.433 26 D N 0.143 120.590 120.400 0.078 0.000 2.097 26 D HA -0.162 4.478 4.640 0.000 0.000 0.195 26 D C 1.887 178.237 176.300 0.084 0.000 0.989 26 D CA 1.338 55.431 54.000 0.155 0.000 0.827 26 D CB -0.303 40.597 40.800 0.168 0.000 0.966 26 D HN 0.451 nan 8.370 nan 0.000 0.456 27 N N 0.083 118.816 118.700 0.055 0.000 2.223 27 N HA -0.053 4.687 4.740 0.000 0.000 0.185 27 N C 1.581 177.130 175.510 0.066 0.000 1.016 27 N CA 0.321 53.412 53.050 0.068 0.000 0.863 27 N CB 0.077 38.623 38.487 0.099 0.000 0.983 27 N HN 0.123 nan 8.380 nan 0.000 0.429 28 L N -0.244 120.997 121.223 0.029 0.000 2.591 28 L HA 0.184 4.524 4.340 0.000 0.000 0.228 28 L C 1.089 177.976 176.870 0.028 0.000 1.133 28 L CA -0.069 54.781 54.840 0.017 0.000 0.880 28 L CB -0.209 41.821 42.059 -0.049 0.000 1.033 28 L HN 0.211 nan 8.230 nan 0.000 0.450 29 G N 1.297 110.125 108.800 0.047 0.000 2.176 29 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 29 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 29 G C 0.137 175.070 174.900 0.054 0.000 1.024 29 G CA -0.062 45.068 45.100 0.050 0.000 0.755 29 G HN 0.335 nan 8.290 nan 0.000 0.507 30 I N 1.210 121.825 120.570 0.075 0.000 2.365 30 I HA 0.478 4.648 4.170 0.000 0.000 0.291 30 I C 1.301 177.516 176.117 0.163 0.000 1.004 30 I CA -0.326 61.026 61.300 0.086 0.000 1.311 30 I CB 1.473 39.508 38.000 0.058 0.000 1.401 30 I HN 0.134 nan 8.210 nan 0.000 0.491 31 G N 6.009 114.872 108.800 0.104 0.000 2.378 31 G HA2 0.348 4.308 3.960 0.000 0.000 0.255 31 G HA3 0.348 4.308 3.960 0.000 0.000 0.255 31 G C -1.011 173.974 174.900 0.142 0.000 1.270 31 G CA 0.033 45.172 45.100 0.066 0.000 0.876 31 G HN 0.657 nan 8.290 nan 0.000 0.521 32 Y N -0.606 119.711 120.300 0.028 0.000 2.615 32 Y HA 0.734 5.284 4.550 0.000 0.000 0.341 32 Y C -0.423 175.508 175.900 0.051 0.000 1.089 32 Y CA -1.680 56.445 58.100 0.042 0.000 1.049 32 Y CB 1.264 39.752 38.460 0.047 0.000 1.296 32 Y HN 0.688 nan 8.280 nan 0.000 0.470 33 E N 1.163 121.468 120.200 0.175 0.000 2.277 33 E HA 0.668 5.018 4.350 0.000 0.000 0.266 33 E C -1.702 175.069 176.600 0.284 0.000 0.901 33 E CA -1.003 55.471 56.400 0.123 0.000 0.782 33 E CB 2.415 32.177 29.700 0.104 0.000 1.228 33 E HN 0.833 nan 8.360 nan 0.000 0.424 34 C N 1.469 120.888 119.300 0.198 0.000 2.547 34 C HA 0.654 5.114 4.460 0.000 0.000 0.313 34 C C -1.185 173.826 174.990 0.034 0.000 1.191 34 C CA 0.004 59.126 59.018 0.174 0.000 1.474 34 C CB 0.808 28.690 27.740 0.237 0.000 2.081 34 C HN 0.984 nan 8.230 nan 0.000 0.476 35 E N 3.052 123.246 120.200 -0.009 0.000 2.375 35 E HA 0.513 4.863 4.350 0.000 0.000 0.280 35 E C -1.666 174.875 176.600 -0.098 0.000 0.972 35 E CA -0.496 55.862 56.400 -0.070 0.000 0.782 35 E CB 2.066 31.729 29.700 -0.063 0.000 1.229 35 E HN 0.525 nan 8.360 nan 0.000 0.439 36 V N 3.229 123.084 119.914 -0.098 0.000 2.432 36 V HA 0.315 4.435 4.120 0.000 0.000 0.271 36 V C -0.436 175.600 176.094 -0.096 0.000 1.046 36 V CA -0.353 61.897 62.300 -0.083 0.000 0.945 36 V CB 1.077 32.859 31.823 -0.068 0.000 0.992 36 V HN 0.416 nan 8.190 nan 0.000 0.471 37 V N 4.382 124.226 119.914 -0.116 0.000 2.419 37 V HA 0.317 4.437 4.120 0.000 0.000 0.287 37 V C 0.057 176.098 176.094 -0.090 0.000 1.017 37 V CA -0.264 61.961 62.300 -0.125 0.000 0.844 37 V CB 1.858 33.532 31.823 -0.247 0.000 1.011 37 V HN 0.837 nan 8.190 nan 0.000 0.429 38 S N 3.567 119.230 115.700 -0.061 0.000 2.452 38 S HA 0.573 5.043 4.470 0.000 0.000 0.284 38 S C 1.350 175.898 174.600 -0.086 0.000 1.171 38 S CA 0.173 58.335 58.200 -0.065 0.000 1.064 38 S CB 1.582 64.765 63.200 -0.028 0.000 0.967 38 S HN 0.961 nan 8.310 nan 0.000 0.484 39 A N 4.229 126.945 122.820 -0.174 0.000 1.972 39 A HA -0.067 4.253 4.320 0.000 0.000 0.219 39 A C 1.522 178.978 177.584 -0.214 0.000 1.169 39 A CA 1.736 53.640 52.037 -0.222 0.000 0.635 39 A CB -0.820 17.969 19.000 -0.351 0.000 0.810 39 A HN 1.017 nan 8.150 nan 0.000 0.446 40 H N -1.996 117.077 119.070 0.005 0.000 2.516 40 H HA 0.186 4.742 4.556 0.000 0.000 0.284 40 H C 2.227 177.546 175.328 -0.014 0.000 0.999 40 H CA 0.694 56.739 56.048 -0.004 0.000 1.303 40 H CB 0.235 29.985 29.762 -0.020 0.000 1.452 40 H HN 0.351 nan 8.280 nan 0.000 0.530 41 R N 0.331 120.881 120.500 0.083 0.000 2.206 41 R HA 0.054 4.394 4.340 0.000 0.000 0.198 41 R C 0.408 176.716 176.300 0.013 0.000 0.986 41 R CA 1.313 57.438 56.100 0.041 0.000 1.029 41 R CB 0.606 30.924 30.300 0.030 0.000 0.966 41 R HN 0.193 nan 8.270 nan 0.000 0.487 42 T N -1.668 112.886 114.554 0.001 0.000 3.532 42 T HA 0.265 4.615 4.350 0.000 0.000 0.241 42 T C -2.158 172.535 174.700 -0.010 0.000 1.238 42 T CA -1.568 60.529 62.100 -0.005 0.000 1.405 42 T CB 1.148 70.014 68.868 -0.004 0.000 0.971 42 T HN -0.133 nan 8.240 nan 0.000 0.640 43 P HA -0.042 nan 4.420 nan 0.000 0.218 43 P C 0.779 178.021 177.300 -0.096 0.000 1.149 43 P CA 1.035 64.089 63.100 -0.077 0.000 0.817 43 P CB 0.305 31.930 31.700 -0.125 0.000 0.785 44 D N -0.010 120.351 120.400 -0.066 0.000 2.117 44 D HA -0.078 4.562 4.640 0.000 0.000 0.198 44 D C 1.273 177.621 176.300 0.080 0.000 0.982 44 D CA 0.879 54.869 54.000 -0.017 0.000 0.828 44 D CB -0.430 40.362 40.800 -0.013 0.000 0.967 44 D HN 0.249 nan 8.370 nan 0.000 0.464 48 D N 0.071 120.626 120.400 0.258 0.000 2.144 48 D HA -0.162 4.478 4.640 0.000 0.000 0.200 48 D C 1.920 178.292 176.300 0.120 0.000 0.978 48 D CA 1.536 55.626 54.000 0.150 0.000 0.833 48 D CB -0.482 40.395 40.800 0.128 0.000 0.961 48 D HN 0.354 nan 8.370 nan 0.000 0.470 49 Y N 1.650 121.985 120.300 0.058 0.000 2.097 49 Y HA -0.250 4.300 4.550 0.000 0.000 0.282 49 Y C 2.347 178.259 175.900 0.020 0.000 1.152 49 Y CA 2.116 60.238 58.100 0.037 0.000 1.136 49 Y CB -0.317 38.169 38.460 0.043 0.000 0.975 49 Y HN -0.040 nan 8.280 nan 0.000 0.498 50 A N 0.053 122.987 122.820 0.191 0.000 1.877 50 A HA -0.215 4.105 4.320 0.000 0.000 0.216 50 A C 2.054 179.609 177.584 -0.048 0.000 1.186 50 A CA 1.917 53.993 52.037 0.064 0.000 0.620 50 A CB -0.832 18.187 19.000 0.031 0.000 0.822 50 A HN 0.626 nan 8.150 nan 0.000 0.443 51 E N -0.788 119.380 120.200 -0.053 0.000 2.118 51 E HA -0.160 4.191 4.350 0.000 0.000 0.195 51 E C 1.887 178.446 176.600 -0.067 0.000 0.992 51 E CA 1.746 58.107 56.400 -0.066 0.000 0.804 51 E CB -0.195 29.482 29.700 -0.038 0.000 0.741 51 E HN 0.823 nan 8.360 nan 0.000 0.458 52 T N -2.715 111.787 114.554 -0.086 0.000 3.069 52 T HA 0.409 4.759 4.350 0.000 0.000 0.252 52 T C 1.651 176.259 174.700 -0.153 0.000 1.053 52 T CA 0.272 62.313 62.100 -0.100 0.000 0.964 52 T CB 0.601 69.416 68.868 -0.087 0.000 1.005 52 T HN 0.116 nan 8.240 nan 0.000 0.532 53 A N 2.525 125.228 122.820 -0.196 0.000 1.883 53 A HA -0.053 4.267 4.320 0.000 0.000 0.217 53 A C 2.381 179.890 177.584 -0.125 0.000 1.186 53 A CA 1.772 53.670 52.037 -0.232 0.000 0.624 53 A CB -0.690 18.186 19.000 -0.208 0.000 0.822 53 A HN 0.521 nan 8.150 nan 0.000 0.444 54 K N -0.515 119.836 120.400 -0.081 0.000 2.026 54 K HA -0.209 4.111 4.320 0.000 0.000 0.208 54 K C 2.137 178.708 176.600 -0.048 0.000 1.048 54 K CA 1.654 57.910 56.287 -0.051 0.000 0.929 54 K CB -0.185 32.294 32.500 -0.036 0.000 0.713 54 K HN 0.642 nan 8.250 nan 0.000 0.439 55 E N 0.516 120.684 120.200 -0.054 0.000 2.097 55 E HA -0.228 4.122 4.350 0.000 0.000 0.196 55 E C 1.641 178.212 176.600 -0.049 0.000 1.000 55 E CA 1.348 57.721 56.400 -0.046 0.000 0.804 55 E CB 0.097 29.770 29.700 -0.046 0.000 0.740 55 E HN 0.239 nan 8.360 nan 0.000 0.454 56 R N -1.207 119.250 120.500 -0.071 0.000 2.323 56 R HA 0.022 4.362 4.340 0.000 0.000 0.198 56 R C 1.227 177.496 176.300 -0.052 0.000 0.988 56 R CA 0.503 56.561 56.100 -0.069 0.000 1.041 56 R CB 0.278 30.514 30.300 -0.107 0.000 0.926 56 R HN 0.399 nan 8.270 nan 0.000 0.476 57 G N 0.694 109.468 108.800 -0.043 0.000 2.175 57 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 57 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 57 G C 0.149 175.038 174.900 -0.019 0.000 0.982 57 G CA -0.398 44.686 45.100 -0.026 0.000 0.641 57 G HN 0.159 nan 8.290 nan 0.000 0.527 58 L N 0.003 121.208 121.223 -0.030 0.000 2.461 58 L HA 0.340 4.680 4.340 0.000 0.000 0.272 58 L C 1.543 178.414 176.870 0.002 0.000 1.197 58 L CA -0.166 54.669 54.840 -0.009 0.000 0.836 58 L CB 0.603 42.647 42.059 -0.025 0.000 1.105 58 L HN -0.043 nan 8.230 nan 0.000 0.477 59 K N 1.602 122.015 120.400 0.022 0.000 2.399 59 K HA 0.318 4.638 4.320 0.000 0.000 0.196 59 K C -0.309 176.317 176.600 0.043 0.000 1.117 59 K CA 0.405 56.708 56.287 0.027 0.000 0.965 59 K CB 1.137 33.653 32.500 0.026 0.000 0.983 59 K HN 0.362 nan 8.250 nan 0.000 0.531 60 V N 1.753 121.701 119.914 0.058 0.000 3.012 60 V HA 0.447 4.567 4.120 0.000 0.000 0.307 60 V C -0.955 175.196 176.094 0.095 0.000 1.166 60 V CA -0.883 61.464 62.300 0.078 0.000 0.974 60 V CB 2.806 34.678 31.823 0.082 0.000 1.040 60 V HN -0.033 nan 8.190 nan 0.000 0.428 61 I N 4.157 124.792 120.570 0.108 0.000 2.465 61 I HA 0.542 4.712 4.170 0.000 0.000 0.291 61 I C -0.872 175.309 176.117 0.108 0.000 1.014 61 I CA -0.446 60.934 61.300 0.133 0.000 1.093 61 I CB 1.971 40.072 38.000 0.169 0.000 1.267 61 I HN 0.412 nan 8.210 nan 0.000 0.431 62 I N 5.661 126.284 120.570 0.089 0.000 2.362 62 I HA 0.629 4.799 4.170 0.000 0.000 0.289 62 I C -0.076 176.069 176.117 0.047 0.000 0.994 62 I CA -0.427 60.905 61.300 0.053 0.000 1.158 62 I CB 1.680 39.681 38.000 0.002 0.000 1.315 62 I HN 0.587 nan 8.210 nan 0.000 0.451 63 A N 4.767 127.615 122.820 0.046 0.000 2.335 63 A HA 0.812 5.132 4.320 0.000 0.000 0.304 63 A C -0.174 177.428 177.584 0.031 0.000 1.118 63 A CA -0.524 51.531 52.037 0.029 0.000 0.757 63 A CB 1.309 20.326 19.000 0.029 0.000 1.188 63 A HN 0.800 nan 8.150 nan 0.000 0.460 64 G N 0.605 109.417 108.800 0.021 0.000 2.379 64 G HA2 0.803 4.763 3.960 0.000 0.000 0.327 64 G HA3 0.803 4.763 3.960 0.000 0.000 0.327 64 G C -0.387 174.523 174.900 0.016 0.000 1.145 64 G CA 0.073 45.187 45.100 0.023 0.000 0.905 64 G HN 1.824 nan 8.290 nan 0.000 0.466 65 A N 0.643 123.474 122.820 0.018 0.000 2.605 65 A HA 0.914 5.234 4.320 0.000 0.000 0.294 65 A C -0.093 177.500 177.584 0.014 0.000 1.062 65 A CA -0.044 51.998 52.037 0.009 0.000 0.682 65 A CB 1.409 20.407 19.000 -0.002 0.000 1.278 65 A HN 1.663 nan 8.150 nan 0.000 0.410 66 G N -0.784 108.022 108.800 0.010 0.000 2.644 66 G HA2 0.812 4.772 3.960 0.000 0.000 0.307 66 G HA3 0.812 4.772 3.960 0.000 0.000 0.307 66 G C 0.685 175.587 174.900 0.003 0.000 1.250 66 G CA 0.162 45.268 45.100 0.010 0.000 0.996 66 G HN 2.462 nan 8.290 nan 0.000 0.489 67 G N -0.276 108.526 108.800 0.004 0.000 2.514 67 G HA2 0.244 4.204 3.960 0.000 0.000 0.265 67 G HA3 0.244 4.204 3.960 0.000 0.000 0.265 67 G C 0.755 175.653 174.900 -0.003 0.000 1.150 67 G CA 0.486 45.583 45.100 -0.005 0.000 0.959 67 G HN 2.110 nan 8.290 nan 0.000 0.556 68 A N 0.683 123.480 122.820 -0.038 0.000 2.666 68 A HA 0.722 5.042 4.320 0.000 0.000 0.301 68 A C 0.746 178.227 177.584 -0.171 0.000 1.470 68 A CA 1.396 53.396 52.037 -0.062 0.000 1.159 68 A CB -0.642 18.288 19.000 -0.117 0.000 1.116 68 A HN 2.347 nan 8.150 nan 0.000 0.548 69 A N 2.665 125.499 122.820 0.023 0.000 2.506 69 A HA 0.497 4.817 4.320 0.000 0.000 0.320 69 A C 0.429 178.127 177.584 0.191 0.000 1.424 69 A CA -0.404 51.659 52.037 0.044 0.000 1.044 69 A CB -0.487 18.543 19.000 0.050 0.000 1.140 69 A HN 0.939 nan 8.150 nan 0.000 0.538 70 H N 2.062 121.154 119.070 0.036 0.000 2.750 70 H HA 0.024 4.580 4.556 0.000 0.000 0.263 70 H C 1.702 177.010 175.328 -0.034 0.000 0.964 70 H CA 0.136 56.192 56.048 0.014 0.000 1.205 70 H CB 0.457 30.251 29.762 0.053 0.000 1.454 70 H HN 0.630 nan 8.280 nan 0.000 0.503 71 L N 2.579 123.820 121.223 0.030 0.000 2.013 71 L HA -0.088 4.252 4.340 0.000 0.000 0.212 71 L C -0.931 175.962 176.870 0.038 0.000 1.073 71 L CA 1.852 56.693 54.840 0.001 0.000 0.753 71 L CB -0.766 41.268 42.059 -0.043 0.000 0.890 71 L HN 0.084 nan 8.230 nan 0.000 0.432 72 P HA -0.023 nan 4.420 nan 0.000 0.216 72 P C 0.805 178.133 177.300 0.048 0.000 1.153 72 P CA 1.338 64.467 63.100 0.048 0.000 0.848 72 P CB -0.374 31.355 31.700 0.048 0.000 0.787 76 A N 0.633 123.464 122.820 0.018 0.000 1.978 76 A HA -0.003 4.317 4.320 0.000 0.000 0.220 76 A C 2.155 179.726 177.584 -0.022 0.000 1.170 76 A CA 2.632 54.673 52.037 0.006 0.000 0.636 76 A CB -0.559 18.449 19.000 0.014 0.000 0.810 76 A HN 1.021 nan 8.150 nan 0.000 0.448 77 A N -1.220 121.579 122.820 -0.035 0.000 2.019 77 A HA -0.077 4.243 4.320 0.000 0.000 0.219 77 A C 1.853 179.360 177.584 -0.128 0.000 1.164 77 A CA 1.644 53.644 52.037 -0.062 0.000 0.644 77 A CB -0.114 18.860 19.000 -0.043 0.000 0.805 77 A HN 0.277 nan 8.150 nan 0.000 0.449 78 K N -0.982 119.316 120.400 -0.171 0.000 2.374 78 K HA 0.152 4.472 4.320 0.000 0.000 0.202 78 K C -0.062 176.455 176.600 -0.138 0.000 1.040 78 K CA 0.363 56.502 56.287 -0.247 0.000 1.085 78 K CB 0.514 32.734 32.500 -0.467 0.000 0.873 78 K HN 0.348 nan 8.250 nan 0.000 0.539 79 T N -0.252 114.256 114.554 -0.077 0.000 2.916 79 T HA 0.178 4.528 4.350 0.000 0.000 0.305 79 T C 0.659 175.343 174.700 -0.027 0.000 1.119 79 T CA -0.384 61.689 62.100 -0.045 0.000 1.008 79 T CB 1.581 70.436 68.868 -0.022 0.000 1.129 79 T HN 0.154 nan 8.240 nan 0.000 0.480 80 T N 2.140 116.682 114.554 -0.020 0.000 3.129 80 T HA 0.331 4.681 4.350 0.000 0.000 0.251 80 T C 0.973 175.676 174.700 0.006 0.000 1.117 80 T CA -0.126 61.969 62.100 -0.008 0.000 1.034 80 T CB -0.475 68.387 68.868 -0.009 0.000 0.968 80 T HN 0.468 nan 8.240 nan 0.000 0.526 81 L N 2.529 123.757 121.223 0.009 0.000 2.483 81 L HA 0.281 4.621 4.340 0.000 0.000 0.276 81 L C -1.892 175.005 176.870 0.044 0.000 1.213 81 L CA -2.025 52.831 54.840 0.026 0.000 0.843 81 L CB -0.050 42.026 42.059 0.027 0.000 1.107 81 L HN 0.061 nan 8.230 nan 0.000 0.487 82 P HA 0.055 nan 4.420 nan 0.000 0.267 82 P C -0.827 176.533 177.300 0.100 0.000 1.209 82 P CA -0.008 63.147 63.100 0.091 0.000 0.763 82 P CB 0.700 32.478 31.700 0.130 0.000 0.816 83 V N 5.353 125.322 119.914 0.091 0.000 2.384 83 V HA 0.303 4.423 4.120 0.000 0.000 0.287 83 V C 0.395 176.555 176.094 0.110 0.000 1.020 83 V CA -0.623 61.733 62.300 0.094 0.000 0.850 83 V CB 1.373 33.237 31.823 0.070 0.000 0.987 83 V HN 0.342 nan 8.190 nan 0.000 0.436 84 L N 4.594 125.902 121.223 0.142 0.000 2.282 84 L HA 0.700 5.040 4.340 0.000 0.000 0.288 84 L C 0.753 177.724 176.870 0.168 0.000 1.033 84 L CA -0.339 54.632 54.840 0.217 0.000 0.807 84 L CB 1.433 43.619 42.059 0.212 0.000 1.209 84 L HN 0.739 nan 8.230 nan 0.000 0.423 85 G N 2.826 111.734 108.800 0.178 0.000 2.335 85 G HA2 0.523 4.483 3.960 0.000 0.000 0.316 85 G HA3 0.523 4.483 3.960 0.000 0.000 0.316 85 G C -0.662 174.338 174.900 0.167 0.000 1.129 85 G CA -0.292 44.881 45.100 0.121 0.000 0.899 85 G HN 0.316 nan 8.290 nan 0.000 0.448 86 V N 5.105 125.082 119.914 0.106 0.000 2.334 86 V HA 0.314 4.434 4.120 0.000 0.000 0.281 86 V C -2.111 174.014 176.094 0.052 0.000 1.016 86 V CA -1.721 60.631 62.300 0.087 0.000 0.832 86 V CB 1.838 33.682 31.823 0.036 0.000 0.999 86 V HN 0.611 nan 8.190 nan 0.000 0.439 87 P HA 0.238 nan 4.420 nan 0.000 0.282 87 P C -0.345 176.968 177.300 0.021 0.000 1.274 87 P CA -0.048 63.070 63.100 0.030 0.000 0.770 87 P CB 0.983 32.697 31.700 0.024 0.000 0.867 88 V N 4.513 124.437 119.914 0.017 0.000 2.607 88 V HA 0.149 4.269 4.120 0.000 0.000 0.289 88 V C 1.002 177.101 176.094 0.008 0.000 1.053 88 V CA -0.507 61.800 62.300 0.010 0.000 0.996 88 V CB 0.863 32.693 31.823 0.012 0.000 0.995 88 V HN 0.475 nan 8.190 nan 0.000 0.476 89 K N 3.606 124.008 120.400 0.004 0.000 2.363 89 K HA 0.180 4.500 4.320 0.000 0.000 0.289 89 K C 0.441 177.044 176.600 0.004 0.000 1.063 89 K CA -0.178 56.111 56.287 0.003 0.000 0.967 89 K CB 0.295 32.794 32.500 -0.001 0.000 0.987 89 K HN 0.899 nan 8.250 nan 0.000 0.473 90 S N 2.331 118.034 115.700 0.005 0.000 2.592 90 S HA 0.016 4.486 4.470 0.000 0.000 0.271 90 S C 1.231 175.833 174.600 0.003 0.000 1.326 90 S CA -0.207 57.996 58.200 0.004 0.000 1.024 90 S CB 1.640 64.843 63.200 0.004 0.000 0.921 90 S HN 0.703 nan 8.310 nan 0.000 0.527 91 S N 1.181 116.883 115.700 0.003 0.000 2.406 91 S HA -0.130 4.340 4.470 0.000 0.000 0.228 91 S C 1.830 176.431 174.600 0.001 0.000 1.020 91 S CA 1.077 59.279 58.200 0.002 0.000 0.965 91 S CB -1.480 61.721 63.200 0.002 0.000 0.798 91 S HN 0.989 nan 8.310 nan 0.000 0.488 92 T N 0.451 115.006 114.554 0.001 0.000 2.814 92 T HA 0.239 4.589 4.350 0.000 0.000 0.254 92 T C 1.480 176.181 174.700 0.001 0.000 1.037 92 T CA 0.616 62.717 62.100 0.000 0.000 1.143 92 T CB -0.561 68.307 68.868 -0.001 0.000 0.866 92 T HN 0.380 nan 8.240 nan 0.000 0.431 93 L N 1.031 122.255 121.223 0.002 0.000 2.910 93 L HA 0.384 4.724 4.340 0.000 0.000 0.252 93 L C -0.114 176.758 176.870 0.003 0.000 1.195 93 L CA -0.330 54.511 54.840 0.003 0.000 1.003 93 L CB -0.295 41.767 42.059 0.004 0.000 1.328 93 L HN 0.194 nan 8.230 nan 0.000 0.540 94 N N 1.290 119.991 118.700 0.003 0.000 2.708 94 N HA -0.228 4.512 4.740 0.000 0.000 0.249 94 N C 1.113 176.625 175.510 0.004 0.000 1.097 94 N CA 1.184 54.236 53.050 0.003 0.000 0.710 94 N CB -1.411 37.077 38.487 0.002 0.000 1.032 94 N HN 0.650 nan 8.380 nan 0.000 0.551 95 G N -0.918 107.885 108.800 0.005 0.000 2.176 95 G HA2 -0.414 3.546 3.960 0.000 0.000 0.253 95 G HA3 -0.414 3.546 3.960 0.000 0.000 0.253 95 G C 0.611 175.516 174.900 0.008 0.000 0.979 95 G CA 0.905 46.009 45.100 0.007 0.000 0.641 95 G HN 0.599 nan 8.290 nan 0.000 0.530 96 Q N 0.591 120.395 119.800 0.006 0.000 2.084 96 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 96 Q C 2.346 178.352 176.000 0.010 0.000 0.978 96 Q CA 2.320 58.127 55.803 0.006 0.000 0.844 96 Q CB -0.205 28.536 28.738 0.005 0.000 0.898 96 Q HN 0.637 nan 8.270 nan 0.000 0.426 97 D N 0.054 120.462 120.400 0.012 0.000 2.097 97 D HA -0.142 4.498 4.640 0.000 0.000 0.195 97 D C 1.889 178.205 176.300 0.026 0.000 0.989 97 D CA 1.729 55.741 54.000 0.019 0.000 0.827 97 D CB -0.709 40.101 40.800 0.016 0.000 0.966 97 D HN 0.136 nan 8.370 nan 0.000 0.456 98 S N 0.297 116.010 115.700 0.021 0.000 2.359 98 S HA -0.134 4.336 4.470 0.000 0.000 0.224 98 S C 1.816 176.431 174.600 0.026 0.000 1.035 98 S CA 1.042 59.257 58.200 0.025 0.000 1.018 98 S CB -0.519 62.692 63.200 0.018 0.000 0.876 98 S HN 0.283 nan 8.310 nan 0.000 0.448 99 L N 1.761 122.993 121.223 0.016 0.000 2.017 99 L HA 0.042 4.382 4.340 0.000 0.000 0.208 99 L C 1.979 178.852 176.870 0.006 0.000 1.073 99 L CA 1.650 56.494 54.840 0.006 0.000 0.745 99 L CB -0.657 41.402 42.059 -0.001 0.000 0.894 99 L HN 0.275 nan 8.230 nan 0.000 0.432 100 L N -1.274 119.956 121.223 0.011 0.000 2.141 100 L HA -0.125 4.215 4.340 0.000 0.000 0.209 100 L C 2.427 179.312 176.870 0.025 0.000 1.094 100 L CA 1.060 55.906 54.840 0.011 0.000 0.763 100 L CB -0.573 41.493 42.059 0.012 0.000 0.908 100 L HN 0.218 nan 8.230 nan 0.000 0.437 101 S N -0.214 115.515 115.700 0.047 0.000 2.423 101 S HA -0.017 4.453 4.470 0.000 0.000 0.231 101 S C 1.866 176.510 174.600 0.074 0.000 1.014 101 S CA 0.981 59.231 58.200 0.085 0.000 0.965 101 S CB -0.011 63.268 63.200 0.131 0.000 0.785 101 S HN 0.297 nan 8.310 nan 0.000 0.495 102 I N -0.582 120.015 120.570 0.045 0.000 2.556 102 I HA 0.032 4.202 4.170 0.000 0.000 0.251 102 I C 2.183 178.298 176.117 -0.003 0.000 1.105 102 I CA 0.475 61.792 61.300 0.028 0.000 1.436 102 I CB -0.219 37.794 38.000 0.023 0.000 1.139 102 I HN 0.123 nan 8.210 nan 0.000 0.438 103 V N 0.540 120.443 119.914 -0.019 0.000 2.591 103 V HA -0.071 4.049 4.120 0.000 0.000 0.249 103 V C 1.392 177.464 176.094 -0.037 0.000 1.053 103 V CA 1.210 63.483 62.300 -0.046 0.000 1.068 103 V CB -0.149 31.637 31.823 -0.062 0.000 0.689 103 V HN 0.298 nan 8.190 nan 0.000 0.462 107 A N 0.405 123.217 122.820 -0.013 0.000 2.546 107 A HA 0.467 4.787 4.320 0.000 0.000 0.243 107 A C 1.244 178.822 177.584 -0.011 0.000 1.063 107 A CA 1.626 53.656 52.037 -0.012 0.000 0.757 107 A CB -0.803 18.191 19.000 -0.011 0.000 0.991 107 A HN 1.378 nan 8.150 nan 0.000 0.503 108 G N 1.120 109.914 108.800 -0.011 0.000 2.797 108 G HA2 -0.055 3.905 3.960 0.000 0.000 0.195 108 G HA3 -0.055 3.905 3.960 0.000 0.000 0.195 108 G C -0.138 174.757 174.900 -0.009 0.000 1.026 108 G CA 0.071 45.165 45.100 -0.009 0.000 0.759 108 G HN 0.825 nan 8.290 nan 0.000 0.475 109 I N 3.031 123.595 120.570 -0.010 0.000 2.517 109 I HA 0.369 4.539 4.170 0.000 0.000 0.280 109 I C -2.442 173.669 176.117 -0.010 0.000 1.061 109 I CA -1.842 59.452 61.300 -0.010 0.000 1.091 109 I CB 1.241 39.235 38.000 -0.010 0.000 1.205 109 I HN 0.014 nan 8.210 nan 0.000 0.459 110 P HA 0.532 nan 4.420 nan 0.000 0.290 110 P C -0.787 176.506 177.300 -0.012 0.000 1.275 110 P CA -0.543 62.548 63.100 -0.015 0.000 0.841 110 P CB 2.511 34.203 31.700 -0.014 0.000 1.042 111 V N 1.488 121.386 119.914 -0.027 0.000 2.483 111 V HA 0.488 4.608 4.120 0.000 0.000 0.297 111 V C 0.199 176.245 176.094 -0.080 0.000 1.027 111 V CA -0.979 61.306 62.300 -0.024 0.000 0.855 111 V CB 1.529 33.346 31.823 -0.009 0.000 0.995 111 V HN 0.804 nan 8.190 nan 0.000 0.424 112 A N 3.981 126.745 122.820 -0.093 0.000 2.444 112 A HA 0.586 4.906 4.320 0.000 0.000 0.273 112 A C 0.470 177.826 177.584 -0.380 0.000 1.136 112 A CA 0.154 52.026 52.037 -0.274 0.000 0.799 112 A CB -0.184 18.663 19.000 -0.254 0.000 1.081 112 A HN 0.769 nan 8.150 nan 0.000 0.509 113 T N 2.981 117.192 114.554 -0.572 0.000 2.823 113 T HA 0.663 5.013 4.350 0.000 0.000 0.279 113 T C -0.507 173.705 174.700 -0.813 0.000 0.998 113 T CA 0.033 61.865 62.100 -0.446 0.000 0.994 113 T CB 0.637 69.373 68.868 -0.220 0.000 0.960 113 T HN 0.385 nan 8.240 nan 0.000 0.448 114 F N 0.576 120.466 119.950 -0.100 0.000 2.631 114 F HA 0.731 5.258 4.527 -0.000 0.000 0.350 114 F C 0.846 176.614 175.800 -0.053 0.000 1.080 114 F CA -1.483 56.466 58.000 -0.086 0.000 1.026 114 F CB 0.622 39.569 39.000 -0.088 0.000 1.347 114 F HN 0.621 nan 8.300 nan 0.000 0.501 115 A N 0.625 123.534 122.820 0.148 0.000 2.466 115 A HA 0.340 4.660 4.320 0.000 0.000 0.238 115 A C -0.067 177.550 177.584 0.056 0.000 1.074 115 A CA -0.339 51.739 52.037 0.068 0.000 0.774 115 A CB -0.371 18.665 19.000 0.060 0.000 1.015 115 A HN 0.599 nan 8.150 nan 0.000 0.498 116 I N 1.749 122.336 120.570 0.029 0.000 2.752 116 I HA 0.321 4.491 4.170 0.000 0.000 0.289 116 I C 1.291 177.417 176.117 0.015 0.000 1.197 116 I CA 1.678 62.990 61.300 0.020 0.000 1.432 116 I CB -0.612 37.395 38.000 0.011 0.000 1.359 116 I HN 1.162 nan 8.210 nan 0.000 0.571 120 G N 0.512 109.325 108.800 0.023 0.000 2.408 120 G HA2 0.168 4.128 3.960 0.000 0.000 0.217 120 G HA3 0.168 4.128 3.960 0.000 0.000 0.217 120 G C 1.652 176.525 174.900 -0.046 0.000 1.150 120 G CA 1.778 46.912 45.100 0.057 0.000 0.776 120 G HN 1.233 nan 8.290 nan 0.000 0.542 121 A N 1.072 123.852 122.820 -0.066 0.000 1.883 121 A HA -0.042 4.278 4.320 0.000 0.000 0.217 121 A C 2.309 179.794 177.584 -0.164 0.000 1.186 121 A CA 2.038 54.006 52.037 -0.116 0.000 0.624 121 A CB -0.392 18.539 19.000 -0.114 0.000 0.822 121 A HN 0.376 nan 8.150 nan 0.000 0.444 122 K N -0.476 119.844 120.400 -0.134 0.000 2.026 122 K HA -0.128 4.192 4.320 0.000 0.000 0.208 122 K C 1.826 178.313 176.600 -0.190 0.000 1.048 122 K CA 1.433 57.633 56.287 -0.144 0.000 0.929 122 K CB -0.251 32.203 32.500 -0.076 0.000 0.713 122 K HN 0.365 nan 8.250 nan 0.000 0.439 123 N N 0.903 119.501 118.700 -0.171 0.000 2.166 123 N HA -0.120 4.620 4.740 0.000 0.000 0.186 123 N C 1.665 176.851 175.510 -0.540 0.000 1.019 123 N CA 1.278 54.197 53.050 -0.219 0.000 0.856 123 N CB -0.324 38.144 38.487 -0.033 0.000 0.993 123 N HN 0.199 nan 8.380 nan 0.000 0.426 124 A N 0.908 123.279 122.820 -0.748 0.000 1.908 124 A HA -0.033 4.287 4.320 0.000 0.000 0.218 124 A C 2.359 179.701 177.584 -0.404 0.000 1.181 124 A CA 2.004 53.500 52.037 -0.901 0.000 0.627 124 A CB -0.879 17.784 19.000 -0.562 0.000 0.818 124 A HN 0.315 nan 8.150 nan 0.000 0.445 125 A N -0.291 122.348 122.820 -0.301 0.000 1.902 125 A HA -0.050 4.270 4.320 0.000 0.000 0.217 125 A C 2.168 179.616 177.584 -0.227 0.000 1.181 125 A CA 1.534 53.430 52.037 -0.234 0.000 0.623 125 A CB -0.626 18.224 19.000 -0.249 0.000 0.818 125 A HN 0.477 nan 8.150 nan 0.000 0.443 126 L N -2.337 118.729 121.223 -0.261 0.000 2.083 126 L HA -0.135 4.205 4.340 0.000 0.000 0.209 126 L C 2.454 179.245 176.870 -0.133 0.000 1.083 126 L CA 1.413 56.104 54.840 -0.248 0.000 0.752 126 L CB -0.456 41.450 42.059 -0.254 0.000 0.899 126 L HN 0.500 nan 8.230 nan 0.000 0.433 127 F N 0.571 120.379 119.950 -0.236 0.000 2.206 127 F HA -0.145 4.382 4.527 0.000 0.000 0.298 127 F C 2.463 178.215 175.800 -0.081 0.000 1.090 127 F CA 1.054 58.979 58.000 -0.125 0.000 1.323 127 F CB -0.137 38.786 39.000 -0.127 0.000 1.028 127 F HN -0.011 nan 8.300 nan 0.000 0.492 128 A N 0.509 123.338 122.820 0.014 0.000 1.908 128 A HA -0.173 4.147 4.320 0.000 0.000 0.218 128 A C 2.412 179.938 177.584 -0.097 0.000 1.181 128 A CA 1.941 53.966 52.037 -0.020 0.000 0.627 128 A CB -1.595 17.396 19.000 -0.015 0.000 0.818 128 A HN 0.480 nan 8.150 nan 0.000 0.445 129 A N 0.278 123.024 122.820 -0.124 0.000 1.908 129 A HA -0.149 4.171 4.320 0.000 0.000 0.218 129 A C 2.509 180.008 177.584 -0.143 0.000 1.181 129 A CA 2.556 54.520 52.037 -0.121 0.000 0.627 129 A CB -1.037 17.878 19.000 -0.142 0.000 0.818 129 A HN 1.145 nan 8.150 nan 0.000 0.445 130 S N -0.382 115.181 115.700 -0.228 0.000 2.447 130 S HA -0.035 4.435 4.470 0.000 0.000 0.233 130 S C 1.780 176.219 174.600 -0.268 0.000 1.006 130 S CA 1.206 59.247 58.200 -0.265 0.000 0.957 130 S CB -0.645 62.328 63.200 -0.378 0.000 0.773 130 S HN 0.507 nan 8.310 nan 0.000 0.507 131 I N 0.914 121.316 120.570 -0.279 0.000 2.277 131 I HA -0.018 4.152 4.170 0.000 0.000 0.243 131 I C 2.229 178.316 176.117 -0.049 0.000 1.094 131 I CA 0.968 62.176 61.300 -0.153 0.000 1.393 131 I CB -0.309 37.632 38.000 -0.097 0.000 1.078 131 I HN 0.259 nan 8.210 nan 0.000 0.417 132 L N 0.831 122.026 121.223 -0.046 0.000 2.291 132 L HA -0.154 4.186 4.340 0.000 0.000 0.214 132 L C 2.666 179.533 176.870 -0.004 0.000 1.120 132 L CA 0.749 55.582 54.840 -0.011 0.000 0.799 132 L CB -0.575 41.476 42.059 -0.014 0.000 0.925 132 L HN 0.405 nan 8.230 nan 0.000 0.446 133 Q N -0.751 119.039 119.800 -0.015 0.000 2.291 133 Q HA -0.262 4.078 4.340 0.000 0.000 0.205 133 Q C 2.022 178.028 176.000 0.009 0.000 0.970 133 Q CA 1.411 57.207 55.803 -0.010 0.000 0.876 133 Q CB -0.573 28.154 28.738 -0.019 0.000 0.935 133 Q HN 0.583 nan 8.270 nan 0.000 0.455 134 H N 1.634 120.679 119.070 -0.042 0.000 2.353 134 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 134 H C 1.060 176.376 175.328 -0.021 0.000 1.090 134 H CA 1.977 58.006 56.048 -0.031 0.000 1.327 134 H CB 0.363 30.106 29.762 -0.032 0.000 1.383 134 H HN 0.536 nan 8.280 nan 0.000 0.508 135 T N -2.164 112.310 114.554 -0.133 0.000 3.176 135 T HA 0.111 4.461 4.350 0.000 0.000 0.263 135 T C -0.094 174.555 174.700 -0.086 0.000 1.021 135 T CA -0.418 61.589 62.100 -0.156 0.000 0.905 135 T CB 0.301 69.134 68.868 -0.058 0.000 1.057 135 T HN 0.120 nan 8.240 nan 0.000 0.558 136 D N 0.966 121.326 120.400 -0.066 0.000 2.336 136 D HA 0.255 4.895 4.640 0.000 0.000 0.248 136 D C 0.852 177.130 176.300 -0.037 0.000 1.326 136 D CA -0.610 53.366 54.000 -0.041 0.000 0.973 136 D CB 0.892 41.678 40.800 -0.022 0.000 1.255 136 D HN -0.063 nan 8.370 nan 0.000 0.558 137 I N 2.323 122.870 120.570 -0.040 0.000 2.361 137 I HA -0.186 3.984 4.170 0.000 0.000 0.251 137 I C 1.841 177.949 176.117 -0.015 0.000 1.133 137 I CA 0.664 61.946 61.300 -0.030 0.000 1.413 137 I CB -0.848 37.134 38.000 -0.029 0.000 1.073 137 I HN 0.362 nan 8.210 nan 0.000 0.424 138 N N 1.026 119.719 118.700 -0.012 0.000 2.188 138 N HA -0.062 4.678 4.740 0.000 0.000 0.184 138 N C 2.002 177.512 175.510 -0.000 0.000 1.018 138 N CA 1.081 54.130 53.050 -0.003 0.000 0.858 138 N CB -0.079 38.408 38.487 -0.001 0.000 0.989 138 N HN 0.371 nan 8.380 nan 0.000 0.426 139 I N 1.005 121.572 120.570 -0.006 0.000 2.286 139 I HA -0.156 4.014 4.170 0.000 0.000 0.245 139 I C 2.317 178.428 176.117 -0.011 0.000 1.104 139 I CA 0.660 61.955 61.300 -0.009 0.000 1.397 139 I CB -0.286 37.705 38.000 -0.016 0.000 1.072 139 I HN 0.019 nan 8.210 nan 0.000 0.417 140 A N 0.863 123.676 122.820 -0.012 0.000 1.917 140 A HA -0.290 4.030 4.320 0.000 0.000 0.219 140 A C 2.415 180.002 177.584 0.006 0.000 1.182 140 A CA 2.090 54.123 52.037 -0.007 0.000 0.633 140 A CB -0.548 18.446 19.000 -0.010 0.000 0.819 140 A HN 0.372 nan 8.150 nan 0.000 0.448 141 K N -0.597 119.808 120.400 0.008 0.000 2.062 141 K HA 0.019 4.339 4.320 0.000 0.000 0.205 141 K C 2.189 178.809 176.600 0.033 0.000 1.051 141 K CA 1.015 57.313 56.287 0.018 0.000 0.941 141 K CB -0.298 32.210 32.500 0.014 0.000 0.719 141 K HN 0.355 nan 8.250 nan 0.000 0.440 142 A N 1.439 124.278 122.820 0.031 0.000 1.902 142 A HA -0.156 4.164 4.320 0.000 0.000 0.217 142 A C 2.024 179.654 177.584 0.077 0.000 1.181 142 A CA 1.265 53.332 52.037 0.050 0.000 0.623 142 A CB -0.538 18.482 19.000 0.033 0.000 0.818 142 A HN 0.373 nan 8.150 nan 0.000 0.443 143 L N -0.341 120.907 121.223 0.041 0.000 2.044 143 L HA 0.041 4.381 4.340 0.000 0.000 0.205 143 L C 2.691 179.621 176.870 0.100 0.000 1.075 143 L CA 2.107 56.974 54.840 0.044 0.000 0.747 143 L CB -0.917 41.132 42.059 -0.016 0.000 0.903 143 L HN 0.330 nan 8.230 nan 0.000 0.435 144 A N -0.659 122.201 122.820 0.066 0.000 1.917 144 A HA -0.289 4.031 4.320 0.000 0.000 0.219 144 A C 2.269 179.902 177.584 0.082 0.000 1.182 144 A CA 2.024 54.100 52.037 0.066 0.000 0.633 144 A CB -0.739 18.285 19.000 0.041 0.000 0.819 144 A HN 0.567 nan 8.150 nan 0.000 0.448 145 E N -1.090 119.162 120.200 0.086 0.000 2.152 145 E HA -0.098 4.252 4.350 0.000 0.000 0.192 145 E C 1.585 178.241 176.600 0.093 0.000 0.983 145 E CA 1.030 57.474 56.400 0.074 0.000 0.818 145 E CB -0.475 29.262 29.700 0.062 0.000 0.758 145 E HN 0.548 nan 8.360 nan 0.000 0.467 146 F N 1.200 121.150 119.950 0.001 0.000 2.102 146 F HA -0.123 4.404 4.527 0.000 0.000 0.298 146 F C 2.108 177.910 175.800 0.004 0.000 1.105 146 F CA 1.851 59.849 58.000 -0.003 0.000 1.239 146 F CB -0.112 38.881 39.000 -0.011 0.000 0.991 146 F HN -0.064 nan 8.300 nan 0.000 0.474 147 R N 0.167 120.828 120.500 0.269 0.000 2.073 147 R HA -0.120 4.220 4.340 0.000 0.000 0.234 147 R C 2.489 178.809 176.300 0.034 0.000 1.134 147 R CA 1.299 57.491 56.100 0.154 0.000 0.952 147 R CB -0.981 29.412 30.300 0.155 0.000 0.850 147 R HN 0.395 nan 8.270 nan 0.000 0.433 148 A N 1.466 124.305 122.820 0.032 0.000 1.940 148 A HA -0.226 4.094 4.320 0.000 0.000 0.219 148 A C 1.911 179.483 177.584 -0.020 0.000 1.176 148 A CA 1.588 53.631 52.037 0.010 0.000 0.631 148 A CB -0.376 18.635 19.000 0.017 0.000 0.814 148 A HN 0.361 nan 8.150 nan 0.000 0.446 149 E N -0.190 119.969 120.200 -0.067 0.000 2.077 149 E HA -0.270 4.080 4.350 0.000 0.000 0.193 149 E C 2.333 178.872 176.600 -0.101 0.000 0.989 149 E CA 1.525 57.865 56.400 -0.101 0.000 0.800 149 E CB -0.251 29.336 29.700 -0.188 0.000 0.746 149 E HN 0.964 nan 8.360 nan 0.000 0.452 150 Q N 0.301 119.993 119.800 -0.180 0.000 2.172 150 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 150 Q C 1.878 177.893 176.000 0.025 0.000 0.964 150 Q CA 1.535 57.265 55.803 -0.122 0.000 0.855 150 Q CB -0.261 28.355 28.738 -0.203 0.000 0.918 150 Q HN 0.024 nan 8.270 nan 0.000 0.444 151 T N 1.148 115.712 114.554 0.016 0.000 2.674 151 T HA -0.151 4.199 4.350 0.000 0.000 0.265 151 T C 1.776 176.498 174.700 0.036 0.000 1.039 151 T CA 1.549 63.670 62.100 0.034 0.000 1.150 151 T CB -0.213 68.670 68.868 0.024 0.000 0.864 151 T HN 0.337 nan 8.240 nan 0.000 0.427 152 R N -0.103 120.415 120.500 0.030 0.000 2.091 152 R HA -0.082 4.258 4.340 0.000 0.000 0.238 152 R C 2.203 178.520 176.300 0.029 0.000 1.136 152 R CA 1.399 57.511 56.100 0.020 0.000 0.959 152 R CB -0.486 29.824 30.300 0.016 0.000 0.856 152 R HN 0.425 nan 8.270 nan 0.000 0.437 153 F N 0.289 120.204 119.950 -0.057 0.000 2.126 153 F HA -0.205 4.322 4.527 0.000 0.000 0.299 153 F C 1.778 177.555 175.800 -0.038 0.000 1.096 153 F CA 1.501 59.469 58.000 -0.053 0.000 1.255 153 F CB -0.203 38.755 39.000 -0.071 0.000 0.997 153 F HN -0.180 nan 8.300 nan 0.000 0.479 154 V N 0.798 120.732 119.914 0.033 0.000 2.379 154 V HA -0.276 3.844 4.120 0.000 0.000 0.245 154 V C 2.444 178.459 176.094 -0.132 0.000 1.044 154 V CA 1.808 64.074 62.300 -0.057 0.000 1.036 154 V CB -0.674 31.190 31.823 0.068 0.000 0.664 154 V HN 0.380 nan 8.190 nan 0.000 0.453 155 L N -0.186 120.989 121.223 -0.080 0.000 2.083 155 L HA -0.197 4.143 4.340 0.000 0.000 0.209 155 L C 2.399 179.198 176.870 -0.118 0.000 1.083 155 L CA 1.690 56.485 54.840 -0.076 0.000 0.752 155 L CB -0.584 41.450 42.059 -0.042 0.000 0.899 155 L HN 0.402 nan 8.230 nan 0.000 0.433 156 E N -0.314 119.784 120.200 -0.170 0.000 2.435 156 E HA -0.012 4.338 4.350 0.000 0.000 0.195 156 E C 0.182 176.628 176.600 -0.256 0.000 1.029 156 E CA 0.188 56.477 56.400 -0.185 0.000 0.865 156 E CB 0.167 29.767 29.700 -0.167 0.000 0.833 156 E HN 0.446 nan 8.360 nan 0.000 0.510 157 N N 1.190 119.675 118.700 -0.358 0.000 2.757 157 N HA 0.090 4.830 4.740 0.000 0.000 0.296 157 N C -2.077 173.302 175.510 -0.219 0.000 1.874 157 N CA -0.631 52.204 53.050 -0.358 0.000 0.885 157 N CB 1.205 39.286 38.487 -0.675 0.000 1.242 157 N HN 0.114 nan 8.380 nan 0.000 0.488 158 P HA -0.040 nan 4.420 nan 0.000 0.225 158 P C 0.085 177.347 177.300 -0.063 0.000 1.156 158 P CA 0.870 63.918 63.100 -0.087 0.000 0.787 158 P CB 0.452 32.112 31.700 -0.067 0.000 0.802 159 D N 1.253 121.613 120.400 -0.067 0.000 2.347 159 D HA 0.109 4.749 4.640 0.000 0.000 0.235 159 D C -1.302 174.978 176.300 -0.034 0.000 1.149 159 D CA -2.312 51.662 54.000 -0.043 0.000 0.850 159 D CB 1.146 41.921 40.800 -0.041 0.000 1.061 159 D HN 0.022 nan 8.370 nan 0.000 0.487 160 P HA -0.018 nan 4.420 nan 0.000 0.233 160 P C 0.000 177.300 177.300 -0.001 0.000 1.167 160 P CA 0.304 63.401 63.100 -0.005 0.000 0.770 160 P CB 0.397 32.098 31.700 0.001 0.000 0.837 161 R N 0.441 120.937 120.500 -0.007 0.000 2.531 161 R HA 0.518 4.858 4.340 0.000 0.000 0.273 161 R C 0.568 176.865 176.300 -0.005 0.000 1.070 161 R CA -0.117 55.981 56.100 -0.004 0.000 1.112 161 R CB 0.979 31.276 30.300 -0.006 0.000 1.049 161 R HN 0.119 nan 8.270 nan 0.000 0.508 162 E N 0.000 120.200 120.200 0.000 0.000 2.725 162 E HA 0.000 4.350 4.350 0.000 0.000 0.291 162 E CA 0.000 56.402 56.400 0.003 0.000 0.976 162 E CB 0.000 29.709 29.700 0.014 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440