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 1f7t_1_B DATA FIRST_RESID 0 DATA SEQUENCE GGIYGIGLDI TELKRIASMA GRQKRFAERI LTRSELDQYY ELSEKRKNEF DATA SEQUENCE LAGRFAAKEA FSKAFGTGIG RQLSFQDIEI RKDQNGKPYI ICTKLSPAAV DATA SEQUENCE HVSITHTKEY AAAQVVIER 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.919 174.900 0.032 0.000 0.946 0 G CA 0.000 45.116 45.100 0.027 0.000 0.502 1 G N -1.548 107.274 108.800 0.038 0.000 2.515 1 G HA2 0.323 4.282 3.960 -0.000 0.000 0.686 1 G HA3 0.323 4.282 3.960 -0.000 0.000 0.686 1 G C -0.719 174.216 174.900 0.059 0.000 1.274 1 G CA -0.332 44.791 45.100 0.039 0.000 0.874 1 G HN 1.085 nan 8.290 nan 0.000 0.631 2 I N 1.211 121.810 120.570 0.049 0.000 2.395 2 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 2 I C 1.312 177.472 176.117 0.072 0.000 1.023 2 I CA -0.575 60.762 61.300 0.061 0.000 1.350 2 I CB 1.214 39.227 38.000 0.023 0.000 1.409 2 I HN 0.646 nan 8.210 nan 0.000 0.507 3 Y N 6.171 126.457 120.300 -0.024 0.000 2.231 3 Y HA 0.317 4.867 4.550 -0.000 0.000 0.294 3 Y C 0.958 176.813 175.900 -0.075 0.000 1.120 3 Y CA 0.605 58.672 58.100 -0.055 0.000 1.141 3 Y CB 0.350 38.772 38.460 -0.064 0.000 1.022 3 Y HN 0.506 nan 8.280 nan 0.000 0.523 4 G N -0.006 108.692 108.800 -0.170 0.000 2.547 4 G HA2 0.470 4.430 3.960 -0.000 0.000 0.291 4 G HA3 0.470 4.430 3.960 -0.000 0.000 0.291 4 G C -1.911 172.928 174.900 -0.101 0.000 1.471 4 G CA -0.348 44.602 45.100 -0.251 0.000 0.798 4 G HN 0.420 nan 8.290 nan 0.000 0.504 5 I N -1.626 118.884 120.570 -0.101 0.000 2.934 5 I HA 1.001 5.171 4.170 -0.000 0.000 0.306 5 I C -0.003 176.077 176.117 -0.061 0.000 1.110 5 I CA -1.313 59.956 61.300 -0.053 0.000 1.019 5 I CB 2.595 40.574 38.000 -0.035 0.000 1.227 5 I HN 0.951 nan 8.210 nan 0.000 0.434 6 G N 3.801 112.581 108.800 -0.034 0.000 2.706 6 G HA2 0.666 4.626 3.960 -0.000 0.000 0.297 6 G HA3 0.666 4.626 3.960 -0.000 0.000 0.297 6 G C -2.246 172.650 174.900 -0.007 0.000 1.403 6 G CA -0.643 44.439 45.100 -0.030 0.000 0.954 6 G HN 0.697 nan 8.290 nan 0.000 0.500 7 L N 1.060 122.279 121.223 -0.007 0.000 2.455 7 L HA 0.814 5.154 4.340 -0.000 0.000 0.264 7 L C -1.569 175.306 176.870 0.009 0.000 0.968 7 L CA -0.633 54.208 54.840 0.001 0.000 0.827 7 L CB 2.434 44.489 42.059 -0.007 0.000 1.317 7 L HN 0.607 nan 8.230 nan 0.000 0.407 8 D N 4.662 125.074 120.400 0.020 0.000 2.859 8 D HA 0.448 5.088 4.640 -0.000 0.000 0.223 8 D C -1.593 174.739 176.300 0.053 0.000 1.218 8 D CA -0.253 53.772 54.000 0.041 0.000 0.850 8 D CB 2.225 43.056 40.800 0.051 0.000 1.656 8 D HN 0.569 nan 8.370 nan 0.000 0.484 9 I N 2.001 122.613 120.570 0.070 0.000 2.466 9 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 9 I C -0.396 175.819 176.117 0.164 0.000 1.026 9 I CA -0.455 60.892 61.300 0.078 0.000 1.078 9 I CB 2.335 40.328 38.000 -0.012 0.000 1.249 9 I HN 0.177 nan 8.210 nan 0.000 0.429 10 T N 4.494 119.185 114.554 0.228 0.000 2.824 10 T HA 0.217 4.567 4.350 -0.000 0.000 0.282 10 T C -0.493 174.371 174.700 0.275 0.000 0.993 10 T CA -0.580 61.674 62.100 0.256 0.000 0.967 10 T CB 1.886 70.929 68.868 0.292 0.000 0.960 10 T HN 0.516 nan 8.240 nan 0.000 0.441 11 E N 2.806 123.134 120.200 0.212 0.000 2.223 11 E HA 0.130 4.480 4.350 -0.000 0.000 0.282 11 E C 0.532 177.100 176.600 -0.054 0.000 1.046 11 E CA -0.494 55.944 56.400 0.064 0.000 0.857 11 E CB 0.588 30.325 29.700 0.061 0.000 1.055 11 E HN 0.391 nan 8.360 nan 0.000 0.409 12 L N 5.594 126.748 121.223 -0.115 0.000 2.043 12 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 12 L C 2.726 179.540 176.870 -0.094 0.000 1.075 12 L CA 2.757 57.552 54.840 -0.075 0.000 0.752 12 L CB -0.785 41.233 42.059 -0.068 0.000 0.891 12 L HN 0.692 nan 8.230 nan 0.000 0.432 13 K N -0.460 119.866 120.400 -0.123 0.000 2.147 13 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 13 K C 2.307 178.843 176.600 -0.107 0.000 1.049 13 K CA 1.715 57.940 56.287 -0.104 0.000 0.936 13 K CB -0.878 31.560 32.500 -0.103 0.000 0.722 13 K HN 0.413 nan 8.250 nan 0.000 0.446 14 R N -0.310 120.125 120.500 -0.109 0.000 2.090 14 R HA 0.030 4.370 4.340 -0.000 0.000 0.228 14 R C 2.126 178.294 176.300 -0.220 0.000 1.110 14 R CA 1.108 57.130 56.100 -0.131 0.000 0.973 14 R CB -0.186 30.061 30.300 -0.089 0.000 0.869 14 R HN 0.358 nan 8.270 nan 0.000 0.440 15 I N 1.054 121.492 120.570 -0.221 0.000 2.226 15 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 15 I C 2.450 178.408 176.117 -0.266 0.000 1.100 15 I CA 1.497 62.620 61.300 -0.294 0.000 1.374 15 I CB -1.390 36.517 38.000 -0.156 0.000 1.057 15 I HN 0.262 nan 8.210 nan 0.000 0.413 16 A N -0.041 122.688 122.820 -0.153 0.000 1.902 16 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 16 A C 2.615 180.107 177.584 -0.153 0.000 1.181 16 A CA 2.162 54.133 52.037 -0.110 0.000 0.623 16 A CB -0.884 18.075 19.000 -0.068 0.000 0.818 16 A HN 0.420 nan 8.150 nan 0.000 0.443 17 S N -0.982 114.617 115.700 -0.168 0.000 2.383 17 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 17 S C 2.086 176.547 174.600 -0.233 0.000 1.030 17 S CA 1.818 59.922 58.200 -0.161 0.000 1.002 17 S CB -0.412 62.707 63.200 -0.135 0.000 0.829 17 S HN 0.541 nan 8.310 nan 0.000 0.467 18 M N 0.471 119.835 119.600 -0.393 0.000 2.236 18 M HA 0.051 4.531 4.480 -0.000 0.000 0.266 18 M C 2.483 178.399 176.300 -0.639 0.000 1.070 18 M CA 1.223 56.158 55.300 -0.608 0.000 1.137 18 M CB -0.468 31.497 32.600 -1.058 0.000 1.378 18 M HN 0.486 nan 8.290 nan 0.000 0.426 19 A N 0.398 122.886 122.820 -0.553 0.000 1.969 19 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 19 A C 2.263 179.811 177.584 -0.059 0.000 1.169 19 A CA 1.832 53.758 52.037 -0.186 0.000 0.635 19 A CB -1.256 17.749 19.000 0.008 0.000 0.810 19 A HN 0.531 nan 8.150 nan 0.000 0.445 20 G N 0.473 109.219 108.800 -0.089 0.000 2.404 20 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.214 20 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.214 20 G C 1.672 176.550 174.900 -0.037 0.000 1.189 20 G CA 0.851 45.926 45.100 -0.041 0.000 0.789 20 G HN 0.707 nan 8.290 nan 0.000 0.533 21 R N 0.123 120.583 120.500 -0.066 0.000 2.236 21 R HA 0.185 4.525 4.340 -0.000 0.000 0.208 21 R C 0.961 177.244 176.300 -0.027 0.000 1.036 21 R CA 0.377 56.450 56.100 -0.046 0.000 1.001 21 R CB -0.136 30.130 30.300 -0.057 0.000 0.896 21 R HN 0.344 nan 8.270 nan 0.000 0.464 22 Q N 0.966 120.748 119.800 -0.030 0.000 2.204 22 Q HA 0.175 4.514 4.340 -0.000 0.000 0.254 22 Q C -0.128 175.912 176.000 0.067 0.000 0.981 22 Q CA -1.092 54.726 55.803 0.025 0.000 0.897 22 Q CB 1.591 30.356 28.738 0.046 0.000 1.273 22 Q HN 0.001 nan 8.270 nan 0.000 0.464 23 K N 1.214 121.663 120.400 0.081 0.000 2.101 23 K HA -0.210 4.110 4.320 -0.000 0.000 0.226 23 K C 0.428 177.087 176.600 0.098 0.000 0.919 23 K CA 1.474 57.809 56.287 0.079 0.000 1.062 23 K CB -0.286 32.258 32.500 0.073 0.000 0.698 23 K HN 0.518 nan 8.250 nan 0.000 0.597 24 R N -0.167 120.391 120.500 0.097 0.000 3.194 24 R HA 0.322 4.662 4.340 -0.000 0.000 0.306 24 R C 0.509 176.853 176.300 0.074 0.000 1.347 24 R CA -0.265 55.888 56.100 0.088 0.000 1.540 24 R CB -0.425 29.911 30.300 0.060 0.000 1.352 24 R HN 0.343 nan 8.270 nan 0.000 0.621 25 F N 2.148 122.081 119.950 -0.028 0.000 2.091 25 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 25 F C 2.279 178.003 175.800 -0.127 0.000 1.103 25 F CA 2.186 60.148 58.000 -0.064 0.000 1.228 25 F CB 0.093 39.053 39.000 -0.067 0.000 0.984 25 F HN 0.413 nan 8.300 nan 0.000 0.477 26 A N 0.038 122.758 122.820 -0.167 0.000 1.908 26 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 26 A C 1.913 179.238 177.584 -0.433 0.000 1.181 26 A CA 2.022 53.799 52.037 -0.432 0.000 0.627 26 A CB -0.881 17.811 19.000 -0.512 0.000 0.818 26 A HN 0.500 nan 8.150 nan 0.000 0.445 27 E N -0.716 119.340 120.200 -0.240 0.000 2.153 27 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 27 E C 2.096 178.587 176.600 -0.183 0.000 0.988 27 E CA 1.262 57.563 56.400 -0.165 0.000 0.811 27 E CB -0.238 29.439 29.700 -0.039 0.000 0.746 27 E HN 0.682 nan 8.360 nan 0.000 0.466 28 R N 0.242 120.604 120.500 -0.230 0.000 2.090 28 R HA -0.047 4.293 4.340 -0.000 0.000 0.228 28 R C 1.550 177.671 176.300 -0.297 0.000 1.110 28 R CA 0.969 56.949 56.100 -0.200 0.000 0.973 28 R CB 0.061 30.261 30.300 -0.167 0.000 0.869 28 R HN 0.113 nan 8.270 nan 0.000 0.440 29 I N 0.992 121.224 120.570 -0.563 0.000 2.480 29 I HA 0.011 4.181 4.170 -0.000 0.000 0.251 29 I C 1.000 176.887 176.117 -0.385 0.000 1.124 29 I CA 0.669 61.537 61.300 -0.719 0.000 1.444 29 I CB -0.580 36.887 38.000 -0.889 0.000 1.098 29 I HN 0.106 nan 8.210 nan 0.000 0.428 30 L N 0.944 121.973 121.223 -0.324 0.000 2.360 30 L HA 0.293 4.633 4.340 -0.000 0.000 0.271 30 L C 0.829 177.610 176.870 -0.147 0.000 1.057 30 L CA -0.492 54.218 54.840 -0.217 0.000 0.803 30 L CB 1.272 43.183 42.059 -0.247 0.000 1.207 30 L HN 0.148 nan 8.230 nan 0.000 0.445 31 T N -2.144 112.347 114.554 -0.105 0.000 2.824 31 T HA 0.198 4.548 4.350 -0.000 0.000 0.277 31 T C 1.049 175.706 174.700 -0.071 0.000 0.975 31 T CA -0.555 61.499 62.100 -0.077 0.000 0.966 31 T CB 1.305 70.131 68.868 -0.070 0.000 1.054 31 T HN 0.686 nan 8.240 nan 0.000 0.533 32 R N 0.355 120.828 120.500 -0.046 0.000 2.091 32 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 32 R C 2.477 178.761 176.300 -0.026 0.000 1.136 32 R CA 2.196 58.280 56.100 -0.025 0.000 0.959 32 R CB -0.788 29.509 30.300 -0.004 0.000 0.856 32 R HN 0.834 nan 8.270 nan 0.000 0.437 33 S N -0.159 115.526 115.700 -0.026 0.000 2.383 33 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 33 S C 1.673 176.266 174.600 -0.013 0.000 1.026 33 S CA 1.107 59.297 58.200 -0.017 0.000 0.981 33 S CB -0.121 63.068 63.200 -0.019 0.000 0.818 33 S HN 0.483 nan 8.310 nan 0.000 0.472 34 E N 1.286 121.481 120.200 -0.009 0.000 2.106 34 E HA 0.030 4.380 4.350 -0.000 0.000 0.192 34 E C 2.041 178.635 176.600 -0.010 0.000 0.984 34 E CA 1.062 57.507 56.400 0.075 0.000 0.806 34 E CB -0.362 29.382 29.700 0.073 0.000 0.750 34 E HN 0.477 nan 8.360 nan 0.000 0.458 35 L N 1.233 122.372 121.223 -0.139 0.000 2.083 35 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 35 L C 1.993 178.643 176.870 -0.367 0.000 1.083 35 L CA 0.922 55.535 54.840 -0.379 0.000 0.752 35 L CB -0.290 41.519 42.059 -0.417 0.000 0.899 35 L HN 0.120 nan 8.230 nan 0.000 0.433 36 D N -0.349 119.983 120.400 -0.113 0.000 2.149 36 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 36 D C 2.249 178.516 176.300 -0.055 0.000 0.990 36 D CA 1.240 55.245 54.000 0.008 0.000 0.839 36 D CB -0.022 40.794 40.800 0.027 0.000 0.948 36 D HN 0.461 nan 8.370 nan 0.000 0.460 37 Q N -0.757 118.963 119.800 -0.134 0.000 2.083 37 Q HA -0.143 4.197 4.340 -0.000 0.000 0.198 37 Q C 2.040 177.757 176.000 -0.472 0.000 0.969 37 Q CA 0.796 56.447 55.803 -0.253 0.000 0.838 37 Q CB -0.158 28.447 28.738 -0.223 0.000 0.900 37 Q HN 0.408 nan 8.270 nan 0.000 0.436 38 Y N -0.125 119.756 120.300 -0.699 0.000 2.145 38 Y HA -0.316 4.234 4.550 0.000 0.000 0.286 38 Y C 1.630 177.342 175.900 -0.313 0.000 1.145 38 Y CA 1.571 59.263 58.100 -0.681 0.000 1.148 38 Y CB -0.142 38.018 38.460 -0.499 0.000 0.981 38 Y HN 0.091 nan 8.280 nan 0.000 0.507 39 Y N 0.862 121.099 120.300 -0.106 0.000 2.384 39 Y HA -0.177 4.373 4.550 -0.000 0.000 0.289 39 Y C 2.216 177.997 175.900 -0.199 0.000 1.152 39 Y CA 1.220 59.230 58.100 -0.151 0.000 1.258 39 Y CB -0.579 37.867 38.460 -0.025 0.000 0.979 39 Y HN 0.250 nan 8.280 nan 0.000 0.549 40 E N 0.098 120.265 120.200 -0.055 0.000 2.427 40 E HA 0.030 4.380 4.350 -0.000 0.000 0.196 40 E C 0.480 176.999 176.600 -0.136 0.000 1.028 40 E CA 0.273 56.623 56.400 -0.083 0.000 0.864 40 E CB -0.079 29.573 29.700 -0.080 0.000 0.813 40 E HN 0.384 nan 8.360 nan 0.000 0.514 41 L N 0.926 122.015 121.223 -0.224 0.000 2.439 41 L HA 0.155 4.495 4.340 -0.000 0.000 0.259 41 L C 1.093 177.852 176.870 -0.185 0.000 1.129 41 L CA -0.618 54.094 54.840 -0.213 0.000 0.803 41 L CB 0.882 42.776 42.059 -0.276 0.000 1.161 41 L HN -0.074 nan 8.230 nan 0.000 0.462 42 S N -0.148 115.474 115.700 -0.131 0.000 2.617 42 S HA 0.077 4.547 4.470 -0.000 0.000 0.259 42 S C 0.785 175.317 174.600 -0.114 0.000 1.301 42 S CA -0.505 57.634 58.200 -0.102 0.000 0.984 42 S CB 0.896 64.055 63.200 -0.068 0.000 0.954 42 S HN 0.627 nan 8.310 nan 0.000 0.572 43 E N 1.051 121.203 120.200 -0.081 0.000 2.058 43 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 43 E C 1.841 178.414 176.600 -0.046 0.000 0.997 43 E CA 1.655 58.017 56.400 -0.064 0.000 0.801 43 E CB -0.387 29.289 29.700 -0.039 0.000 0.746 43 E HN 0.759 nan 8.360 nan 0.000 0.450 44 K N 0.451 120.828 120.400 -0.038 0.000 2.025 44 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 44 K C 2.244 178.834 176.600 -0.016 0.000 1.049 44 K CA 0.836 57.110 56.287 -0.023 0.000 0.933 44 K CB 0.090 32.575 32.500 -0.025 0.000 0.714 44 K HN -0.067 nan 8.250 nan 0.000 0.438 45 R N 0.996 121.476 120.500 -0.034 0.000 2.120 45 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 45 R C 2.164 178.473 176.300 0.016 0.000 1.123 45 R CA 1.229 57.317 56.100 -0.020 0.000 0.975 45 R CB -0.177 30.094 30.300 -0.048 0.000 0.866 45 R HN 0.265 nan 8.270 nan 0.000 0.446 46 K N 0.408 120.770 120.400 -0.064 0.000 2.032 46 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 46 K C 1.875 178.616 176.600 0.235 0.000 1.048 46 K CA 1.752 57.993 56.287 -0.076 0.000 0.927 46 K CB -0.242 32.034 32.500 -0.373 0.000 0.712 46 K HN 0.076 nan 8.250 nan 0.000 0.441 47 N N 1.219 120.006 118.700 0.145 0.000 2.120 47 N HA -0.175 4.564 4.740 -0.000 0.000 0.188 47 N C 1.384 176.990 175.510 0.160 0.000 1.024 47 N CA 1.553 54.696 53.050 0.155 0.000 0.852 47 N CB 0.127 38.656 38.487 0.070 0.000 1.003 47 N HN 0.228 nan 8.380 nan 0.000 0.424 48 E N -0.935 119.339 120.200 0.124 0.000 2.047 48 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 48 E C 1.644 178.356 176.600 0.186 0.000 0.987 48 E CA 0.977 57.435 56.400 0.097 0.000 0.799 48 E CB -0.301 29.379 29.700 -0.033 0.000 0.752 48 E HN 0.431 nan 8.360 nan 0.000 0.449 49 F N 1.488 121.486 119.950 0.081 0.000 2.102 49 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 49 F C 2.149 178.045 175.800 0.161 0.000 1.105 49 F CA 0.991 59.065 58.000 0.124 0.000 1.239 49 F CB -0.134 38.941 39.000 0.125 0.000 0.991 49 F HN -0.013 nan 8.300 nan 0.000 0.474 50 L N 0.850 122.311 121.223 0.396 0.000 2.046 50 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 50 L C 2.452 179.389 176.870 0.112 0.000 1.077 50 L CA 2.065 57.029 54.840 0.206 0.000 0.747 50 L CB -1.425 40.790 42.059 0.260 0.000 0.896 50 L HN 0.190 nan 8.230 nan 0.000 0.432 51 A N -0.661 122.246 122.820 0.145 0.000 1.902 51 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 51 A C 2.333 180.019 177.584 0.170 0.000 1.181 51 A CA 1.566 53.691 52.037 0.146 0.000 0.623 51 A CB -1.529 17.555 19.000 0.139 0.000 0.818 51 A HN 0.524 nan 8.150 nan 0.000 0.443 52 G N -0.830 108.057 108.800 0.145 0.000 2.404 52 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 52 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 52 G C 1.694 176.568 174.900 -0.043 0.000 1.174 52 G CA 1.027 46.167 45.100 0.067 0.000 0.780 52 G HN 0.430 nan 8.290 nan 0.000 0.537 53 R N -0.315 120.083 120.500 -0.170 0.000 2.075 53 R HA 0.074 4.414 4.340 -0.000 0.000 0.232 53 R C 2.126 178.398 176.300 -0.048 0.000 1.126 53 R CA 0.721 56.696 56.100 -0.208 0.000 0.963 53 R CB -1.099 28.968 30.300 -0.389 0.000 0.858 53 R HN 0.438 nan 8.270 nan 0.000 0.435 54 F N 0.666 120.537 119.950 -0.132 0.000 2.102 54 F HA -0.175 4.352 4.527 0.000 0.000 0.298 54 F C 2.032 177.859 175.800 0.046 0.000 1.105 54 F CA 1.606 59.560 58.000 -0.077 0.000 1.239 54 F CB -0.430 38.537 39.000 -0.055 0.000 0.991 54 F HN 0.063 nan 8.300 nan 0.000 0.474 55 A N 0.439 123.396 122.820 0.229 0.000 1.902 55 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 55 A C 2.395 179.995 177.584 0.027 0.000 1.181 55 A CA 1.863 53.977 52.037 0.128 0.000 0.623 55 A CB -1.596 17.477 19.000 0.121 0.000 0.818 55 A HN 0.529 nan 8.150 nan 0.000 0.443 56 A N -0.167 122.659 122.820 0.010 0.000 1.902 56 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 56 A C 2.121 179.729 177.584 0.039 0.000 1.181 56 A CA 1.782 53.826 52.037 0.012 0.000 0.623 56 A CB -0.407 18.578 19.000 -0.026 0.000 0.818 56 A HN 0.556 nan 8.150 nan 0.000 0.443 57 K N -0.569 119.836 120.400 0.008 0.000 2.097 57 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 57 K C 1.916 178.538 176.600 0.036 0.000 1.050 57 K CA 1.137 57.455 56.287 0.051 0.000 0.938 57 K CB -0.121 32.462 32.500 0.138 0.000 0.718 57 K HN 0.381 nan 8.250 nan 0.000 0.442 58 E N 0.975 121.134 120.200 -0.067 0.000 2.051 58 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 58 E C 2.114 178.700 176.600 -0.023 0.000 0.991 58 E CA 1.239 57.572 56.400 -0.112 0.000 0.799 58 E CB -0.233 29.354 29.700 -0.189 0.000 0.748 58 E HN 0.289 nan 8.360 nan 0.000 0.449 59 A N 0.859 123.689 122.820 0.017 0.000 1.908 59 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 59 A C 2.118 179.732 177.584 0.050 0.000 1.181 59 A CA 1.426 53.482 52.037 0.032 0.000 0.627 59 A CB -0.887 18.140 19.000 0.046 0.000 0.818 59 A HN 0.300 nan 8.150 nan 0.000 0.445 60 F N 1.932 121.869 119.950 -0.021 0.000 2.134 60 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 60 F C 2.758 178.570 175.800 0.021 0.000 1.097 60 F CA 2.102 60.104 58.000 0.003 0.000 1.264 60 F CB -0.304 38.676 39.000 -0.033 0.000 1.001 60 F HN 0.326 nan 8.300 nan 0.000 0.479 61 S N -0.208 115.535 115.700 0.072 0.000 2.399 61 S HA -0.229 4.241 4.470 -0.000 0.000 0.231 61 S C 1.893 176.476 174.600 -0.028 0.000 1.022 61 S CA 1.388 59.586 58.200 -0.003 0.000 0.983 61 S CB -0.638 62.519 63.200 -0.070 0.000 0.803 61 S HN 0.535 nan 8.310 nan 0.000 0.480 62 K N 1.359 121.726 120.400 -0.055 0.000 2.116 62 K HA 0.264 4.584 4.320 -0.000 0.000 0.203 62 K C 2.519 179.061 176.600 -0.096 0.000 1.052 62 K CA 0.937 57.189 56.287 -0.058 0.000 0.952 62 K CB -0.415 32.057 32.500 -0.046 0.000 0.729 62 K HN 0.474 nan 8.250 nan 0.000 0.446 63 A N 0.768 123.503 122.820 -0.142 0.000 1.929 63 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 63 A C 1.919 179.402 177.584 -0.168 0.000 1.176 63 A CA 0.901 52.836 52.037 -0.170 0.000 0.628 63 A CB -0.616 18.275 19.000 -0.182 0.000 0.816 63 A HN 0.318 nan 8.150 nan 0.000 0.444 64 F N 0.527 120.243 119.950 -0.388 0.000 2.269 64 F HA 0.120 4.647 4.527 -0.000 0.000 0.301 64 F C 1.794 177.552 175.800 -0.070 0.000 1.082 64 F CA 1.489 59.356 58.000 -0.221 0.000 1.360 64 F CB -0.078 38.734 39.000 -0.313 0.000 1.041 64 F HN 0.422 nan 8.300 nan 0.000 0.512 65 G N -0.961 107.805 108.800 -0.056 0.000 2.175 65 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 65 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 65 G C 0.911 175.791 174.900 -0.033 0.000 0.982 65 G CA 0.847 45.877 45.100 -0.117 0.000 0.641 65 G HN 0.649 nan 8.290 nan 0.000 0.527 66 T N -2.547 112.056 114.554 0.081 0.000 2.954 66 T HA 0.558 4.908 4.350 -0.000 0.000 0.252 66 T C 1.908 176.633 174.700 0.042 0.000 0.983 66 T CA 1.438 63.588 62.100 0.083 0.000 0.941 66 T CB 1.143 70.126 68.868 0.191 0.000 1.141 66 T HN 2.316 nan 8.240 nan 0.000 0.500 67 G N 2.053 110.870 108.800 0.028 0.000 2.828 67 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.463 67 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.463 67 G C -0.687 174.158 174.900 -0.092 0.000 1.394 67 G CA -0.515 44.561 45.100 -0.040 0.000 0.862 67 G HN 0.462 nan 8.290 nan 0.000 0.540 68 I N 2.191 122.641 120.570 -0.200 0.000 2.441 68 I HA 0.598 4.768 4.170 -0.000 0.000 0.287 68 I C 1.339 177.338 176.117 -0.196 0.000 1.049 68 I CA 1.513 62.611 61.300 -0.336 0.000 1.381 68 I CB -0.023 37.538 38.000 -0.732 0.000 1.409 68 I HN 1.601 nan 8.210 nan 0.000 0.523 69 G N 4.326 113.032 108.800 -0.156 0.000 2.441 69 G HA2 0.282 4.242 3.960 -0.000 0.000 0.225 69 G HA3 0.282 4.242 3.960 -0.000 0.000 0.225 69 G C 0.655 175.524 174.900 -0.050 0.000 1.200 69 G CA 0.057 45.111 45.100 -0.076 0.000 0.947 69 G HN 0.476 nan 8.290 nan 0.000 0.484 70 R N -0.345 120.144 120.500 -0.017 0.000 2.152 70 R HA 0.110 4.450 4.340 -0.000 0.000 0.232 70 R C 2.249 178.553 176.300 0.007 0.000 1.117 70 R CA 2.528 58.626 56.100 -0.004 0.000 0.981 70 R CB -1.032 29.272 30.300 0.007 0.000 0.870 70 R HN 0.645 nan 8.270 nan 0.000 0.451 71 Q N -1.731 118.083 119.800 0.023 0.000 2.302 71 Q HA 0.271 4.611 4.340 -0.000 0.000 0.202 71 Q C -0.519 175.510 176.000 0.048 0.000 0.936 71 Q CA 0.602 56.450 55.803 0.074 0.000 0.886 71 Q CB 0.382 29.201 28.738 0.135 0.000 0.986 71 Q HN 0.414 nan 8.270 nan 0.000 0.487 72 L N -0.325 120.873 121.223 -0.041 0.000 2.543 72 L HA 0.437 4.777 4.340 -0.000 0.000 0.265 72 L C -1.345 175.405 176.870 -0.200 0.000 0.945 72 L CA -0.284 54.457 54.840 -0.164 0.000 0.869 72 L CB 2.151 44.048 42.059 -0.270 0.000 1.294 72 L HN -0.151 nan 8.230 nan 0.000 0.405 73 S N 2.947 118.534 115.700 -0.189 0.000 2.651 73 S HA 0.497 4.967 4.470 -0.000 0.000 0.291 73 S C 0.957 175.439 174.600 -0.196 0.000 1.141 73 S CA -0.359 57.731 58.200 -0.184 0.000 1.027 73 S CB 0.655 63.805 63.200 -0.084 0.000 1.043 73 S HN 0.510 nan 8.310 nan 0.000 0.530 74 F N 1.592 121.474 119.950 -0.113 0.000 2.250 74 F HA -0.040 4.487 4.527 0.000 0.000 0.301 74 F C 2.520 178.229 175.800 -0.152 0.000 1.077 74 F CA 1.080 58.994 58.000 -0.144 0.000 1.348 74 F CB -0.135 38.780 39.000 -0.143 0.000 1.040 74 F HN 0.545 nan 8.300 nan 0.000 0.509 75 Q N -0.288 119.544 119.800 0.053 0.000 2.472 75 Q HA -0.084 4.256 4.340 -0.000 0.000 0.208 75 Q C 0.983 176.940 176.000 -0.072 0.000 0.958 75 Q CA 0.758 56.551 55.803 -0.018 0.000 0.932 75 Q CB -0.347 28.382 28.738 -0.014 0.000 1.007 75 Q HN 0.449 nan 8.270 nan 0.000 0.508 76 D N -0.098 120.235 120.400 -0.110 0.000 2.350 76 D HA 0.130 4.770 4.640 -0.000 0.000 0.213 76 D C 0.245 176.405 176.300 -0.233 0.000 1.031 76 D CA 0.247 54.153 54.000 -0.157 0.000 0.861 76 D CB 0.828 41.519 40.800 -0.182 0.000 0.926 76 D HN 0.235 nan 8.370 nan 0.000 0.520 77 I N 0.788 121.213 120.570 -0.241 0.000 2.406 77 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 77 I C -0.126 175.840 176.117 -0.251 0.000 0.999 77 I CA -0.707 60.377 61.300 -0.360 0.000 1.124 77 I CB 2.433 40.188 38.000 -0.407 0.000 1.289 77 I HN -0.317 nan 8.210 nan 0.000 0.441 78 E N 6.389 126.427 120.200 -0.268 0.000 2.234 78 E HA 0.484 4.834 4.350 -0.000 0.000 0.266 78 E C -1.362 175.092 176.600 -0.244 0.000 0.877 78 E CA -0.742 55.532 56.400 -0.209 0.000 0.758 78 E CB 1.653 31.252 29.700 -0.169 0.000 1.170 78 E HN 0.382 nan 8.360 nan 0.000 0.415 79 I N 4.538 124.978 120.570 -0.218 0.000 2.304 79 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 79 I C 0.425 176.372 176.117 -0.282 0.000 1.018 79 I CA -0.268 60.885 61.300 -0.244 0.000 1.260 79 I CB 0.684 38.567 38.000 -0.196 0.000 1.390 79 I HN 0.541 nan 8.210 nan 0.000 0.475 80 R N 4.832 125.019 120.500 -0.521 0.000 2.856 80 R HA 0.661 5.001 4.340 -0.000 0.000 0.258 80 R C -0.523 175.492 176.300 -0.475 0.000 1.066 80 R CA -1.065 54.692 56.100 -0.572 0.000 1.045 80 R CB 2.105 31.858 30.300 -0.912 0.000 1.178 80 R HN 0.426 nan 8.270 nan 0.000 0.499 81 K N 1.181 121.484 120.400 -0.160 0.000 2.270 81 K HA 0.167 4.487 4.320 -0.000 0.000 0.255 81 K C -0.774 175.980 176.600 0.257 0.000 0.936 81 K CA -0.855 55.471 56.287 0.065 0.000 0.809 81 K CB 1.432 33.979 32.500 0.078 0.000 1.131 81 K HN 0.579 nan 8.250 nan 0.000 0.427 82 D N 0.874 121.471 120.400 0.328 0.000 2.440 82 D HA -0.115 4.525 4.640 -0.000 0.000 0.269 82 D C 1.146 177.527 176.300 0.136 0.000 1.249 82 D CA -0.201 53.952 54.000 0.256 0.000 1.055 82 D CB 0.370 41.259 40.800 0.147 0.000 1.104 82 D HN 0.509 nan 8.370 nan 0.000 0.561 83 Q N -0.456 119.394 119.800 0.083 0.000 2.297 83 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 83 Q C 0.092 176.126 176.000 0.056 0.000 0.981 83 Q CA 1.227 57.065 55.803 0.059 0.000 0.876 83 Q CB -0.486 28.274 28.738 0.036 0.000 0.921 83 Q HN 0.423 nan 8.270 nan 0.000 0.446 84 N N 0.221 118.959 118.700 0.063 0.000 2.230 84 N HA 0.138 4.878 4.740 -0.000 0.000 0.202 84 N C 0.566 176.118 175.510 0.069 0.000 1.119 84 N CA 0.790 53.874 53.050 0.057 0.000 0.851 84 N CB 1.122 39.639 38.487 0.051 0.000 0.990 84 N HN 0.523 nan 8.380 nan 0.000 0.497 85 G N 1.158 110.008 108.800 0.084 0.000 2.162 85 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 85 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 85 G C -0.008 174.954 174.900 0.103 0.000 0.976 85 G CA 0.111 45.266 45.100 0.090 0.000 0.655 85 G HN 0.314 nan 8.290 nan 0.000 0.533 86 K N 1.683 122.152 120.400 0.114 0.000 2.218 86 K HA 0.425 4.745 4.320 -0.000 0.000 0.276 86 K C -2.166 174.528 176.600 0.156 0.000 1.022 86 K CA -1.559 54.800 56.287 0.120 0.000 0.946 86 K CB 1.570 34.136 32.500 0.109 0.000 1.000 86 K HN 0.151 nan 8.250 nan 0.000 0.468 87 P HA 0.034 nan 4.420 nan 0.000 0.275 87 P C -1.463 175.945 177.300 0.179 0.000 1.228 87 P CA -0.009 63.142 63.100 0.085 0.000 0.786 87 P CB 0.372 32.089 31.700 0.027 0.000 0.927 88 Y N -0.234 120.071 120.300 0.008 0.000 2.597 88 Y HA 0.692 5.242 4.550 -0.000 0.000 0.340 88 Y C -1.165 174.717 175.900 -0.030 0.000 1.097 88 Y CA -1.530 56.570 58.100 -0.000 0.000 1.037 88 Y CB 0.873 39.333 38.460 0.001 0.000 1.305 88 Y HN 0.136 nan 8.280 nan 0.000 0.463 89 I N 3.976 124.593 120.570 0.079 0.000 2.412 89 I HA 0.388 4.558 4.170 -0.000 0.000 0.296 89 I C -0.863 175.229 176.117 -0.042 0.000 0.987 89 I CA -0.969 60.282 61.300 -0.082 0.000 1.180 89 I CB 1.612 39.553 38.000 -0.100 0.000 1.340 89 I HN 0.483 nan 8.210 nan 0.000 0.455 90 I N 5.511 125.991 120.570 -0.151 0.000 2.389 90 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 90 I C -0.680 175.307 176.117 -0.217 0.000 0.999 90 I CA -0.450 60.789 61.300 -0.101 0.000 1.129 90 I CB 1.497 39.465 38.000 -0.055 0.000 1.288 90 I HN 0.579 nan 8.210 nan 0.000 0.444 91 C N 5.896 125.081 119.300 -0.191 0.000 2.949 91 C HA 0.318 4.778 4.460 -0.000 0.000 0.306 91 C C 1.580 176.520 174.990 -0.083 0.000 1.045 91 C CA -0.246 58.630 59.018 -0.236 0.000 1.414 91 C CB -0.079 27.401 27.740 -0.433 0.000 1.854 91 C HN 0.951 nan 8.230 nan 0.000 0.487 92 T N 1.879 116.391 114.554 -0.069 0.000 2.881 92 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 92 T C 1.779 176.478 174.700 -0.003 0.000 1.068 92 T CA 1.408 63.492 62.100 -0.026 0.000 1.131 92 T CB -0.096 68.754 68.868 -0.028 0.000 0.871 92 T HN 0.790 nan 8.240 nan 0.000 0.479 93 K N 0.161 120.552 120.400 -0.016 0.000 2.442 93 K HA 0.018 4.338 4.320 -0.000 0.000 0.198 93 K C 0.307 176.977 176.600 0.116 0.000 1.042 93 K CA 0.207 56.507 56.287 0.022 0.000 0.958 93 K CB -0.119 32.357 32.500 -0.040 0.000 0.766 93 K HN 0.180 nan 8.250 nan 0.000 0.474 94 L N 1.500 122.800 121.223 0.129 0.000 2.289 94 L HA 0.162 4.502 4.340 -0.000 0.000 0.285 94 L C -0.236 176.689 176.870 0.091 0.000 1.049 94 L CA -0.144 54.820 54.840 0.207 0.000 0.804 94 L CB 1.230 43.465 42.059 0.293 0.000 1.195 94 L HN 0.116 nan 8.230 nan 0.000 0.428 95 S N 5.221 120.947 115.700 0.043 0.000 2.553 95 S HA 0.068 4.538 4.470 -0.000 0.000 0.271 95 S C -1.766 172.837 174.600 0.004 0.000 1.362 95 S CA -0.394 57.804 58.200 -0.003 0.000 1.010 95 S CB -0.566 62.600 63.200 -0.056 0.000 0.865 95 S HN 0.730 nan 8.310 nan 0.000 0.543 96 P HA 0.044 nan 4.420 nan 0.000 0.316 96 P C 0.174 177.474 177.300 -0.000 0.000 1.508 96 P CA 0.511 63.612 63.100 0.000 0.000 0.741 96 P CB -1.054 30.643 31.700 -0.004 0.000 1.593 97 A N 0.480 123.302 122.820 0.003 0.000 2.313 97 A HA 0.553 4.873 4.320 -0.000 0.000 0.261 97 A C 0.490 178.079 177.584 0.008 0.000 1.090 97 A CA -0.259 51.781 52.037 0.005 0.000 0.807 97 A CB 0.275 19.274 19.000 -0.003 0.000 1.055 97 A HN 0.323 nan 8.150 nan 0.000 0.492 98 A N 0.270 123.088 122.820 -0.003 0.000 2.301 98 A HA 0.579 4.899 4.320 -0.000 0.000 0.298 98 A C -0.452 177.053 177.584 -0.132 0.000 1.185 98 A CA -0.327 51.660 52.037 -0.083 0.000 0.830 98 A CB 0.272 19.238 19.000 -0.058 0.000 1.112 98 A HN 1.055 nan 8.150 nan 0.000 0.508 99 V N 4.479 124.261 119.914 -0.220 0.000 2.540 99 V HA 0.422 4.542 4.120 -0.000 0.000 0.302 99 V C -0.594 175.316 176.094 -0.306 0.000 1.035 99 V CA -0.639 61.596 62.300 -0.108 0.000 0.873 99 V CB 1.559 33.458 31.823 0.127 0.000 0.992 99 V HN 0.956 nan 8.190 nan 0.000 0.428 100 H N 2.690 121.837 119.070 0.129 0.000 2.572 100 H HA 0.797 5.353 4.556 -0.000 0.000 0.359 100 H C -0.920 174.474 175.328 0.110 0.000 1.134 100 H CA -0.541 55.569 56.048 0.103 0.000 1.187 100 H CB 2.735 32.541 29.762 0.072 0.000 1.597 100 H HN 0.483 nan 8.280 nan 0.000 0.524 101 V N 1.300 121.336 119.914 0.204 0.000 3.049 101 V HA 0.537 4.657 4.120 -0.000 0.000 0.309 101 V C -1.034 175.126 176.094 0.111 0.000 1.148 101 V CA -0.399 61.987 62.300 0.144 0.000 0.990 101 V CB 2.491 34.384 31.823 0.116 0.000 1.039 101 V HN 0.797 nan 8.190 nan 0.000 0.430 102 S N 5.195 120.940 115.700 0.075 0.000 2.575 102 S HA 0.768 5.238 4.470 -0.000 0.000 0.278 102 S C -1.316 173.295 174.600 0.018 0.000 1.139 102 S CA -0.552 57.678 58.200 0.050 0.000 0.954 102 S CB 1.169 64.394 63.200 0.043 0.000 1.054 102 S HN 0.645 nan 8.310 nan 0.000 0.483 103 I N 2.780 123.351 120.570 0.001 0.000 2.569 103 I HA 0.539 4.709 4.170 -0.000 0.000 0.296 103 I C 0.069 176.128 176.117 -0.097 0.000 1.028 103 I CA -0.580 60.680 61.300 -0.066 0.000 1.082 103 I CB 2.434 40.392 38.000 -0.069 0.000 1.264 103 I HN 0.546 nan 8.210 nan 0.000 0.429 104 T N 3.638 118.071 114.554 -0.202 0.000 2.883 104 T HA 0.561 4.911 4.350 -0.000 0.000 0.296 104 T C -1.263 173.229 174.700 -0.347 0.000 1.117 104 T CA -0.431 61.580 62.100 -0.149 0.000 1.006 104 T CB 1.360 70.205 68.868 -0.037 0.000 1.191 104 T HN 0.555 nan 8.240 nan 0.000 0.508 105 H N 0.460 119.570 119.070 0.067 0.000 2.980 105 H HA 0.603 5.159 4.556 -0.000 0.000 0.367 105 H C -0.355 175.023 175.328 0.085 0.000 1.206 105 H CA -0.581 55.516 56.048 0.080 0.000 1.126 105 H CB 2.122 31.923 29.762 0.066 0.000 1.838 105 H HN 0.861 nan 8.280 nan 0.000 0.552 106 T N -2.768 111.929 114.554 0.237 0.000 2.804 106 T HA 0.249 4.599 4.350 -0.000 0.000 0.290 106 T C 1.110 175.889 174.700 0.133 0.000 1.099 106 T CA -1.015 61.189 62.100 0.174 0.000 1.011 106 T CB 2.681 71.670 68.868 0.201 0.000 1.291 106 T HN 0.550 nan 8.240 nan 0.000 0.523 107 K N -0.082 120.368 120.400 0.084 0.000 2.063 107 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 107 K C 1.395 177.981 176.600 -0.023 0.000 1.048 107 K CA 1.682 57.987 56.287 0.030 0.000 0.928 107 K CB 0.007 32.518 32.500 0.018 0.000 0.713 107 K HN 0.553 nan 8.250 nan 0.000 0.442 108 E N -1.136 119.015 120.200 -0.082 0.000 2.460 108 E HA 0.071 4.421 4.350 -0.000 0.000 0.200 108 E C -0.398 175.854 176.600 -0.581 0.000 1.011 108 E CA 0.284 56.478 56.400 -0.344 0.000 0.912 108 E CB 0.444 29.836 29.700 -0.514 0.000 0.953 108 E HN 0.214 nan 8.360 nan 0.000 0.494 109 Y N -0.277 120.062 120.300 0.066 0.000 2.576 109 Y HA 0.643 5.193 4.550 -0.000 0.000 0.346 109 Y C -0.191 175.764 175.900 0.092 0.000 1.018 109 Y CA -1.342 56.798 58.100 0.067 0.000 1.050 109 Y CB 1.780 40.268 38.460 0.046 0.000 1.280 109 Y HN -0.189 nan 8.280 nan 0.000 0.474 110 A N 1.018 123.987 122.820 0.248 0.000 2.386 110 A HA 0.972 5.292 4.320 -0.000 0.000 0.311 110 A C -1.311 176.305 177.584 0.053 0.000 1.068 110 A CA -0.338 51.752 52.037 0.088 0.000 0.743 110 A CB 1.071 20.146 19.000 0.125 0.000 1.258 110 A HN 1.014 nan 8.150 nan 0.000 0.429 111 A N 0.472 123.253 122.820 -0.065 0.000 2.539 111 A HA 0.994 5.314 4.320 -0.000 0.000 0.296 111 A C -0.467 177.084 177.584 -0.055 0.000 1.073 111 A CA 0.013 52.037 52.037 -0.021 0.000 0.700 111 A CB 1.496 20.488 19.000 -0.014 0.000 1.296 111 A HN 2.600 nan 8.150 nan 0.000 0.405 112 A N 0.698 123.509 122.820 -0.014 0.000 2.606 112 A HA 0.812 5.131 4.320 -0.000 0.000 0.293 112 A C -1.040 176.552 177.584 0.013 0.000 1.082 112 A CA -0.284 51.748 52.037 -0.008 0.000 0.685 112 A CB 1.422 20.421 19.000 -0.001 0.000 1.284 112 A HN 1.524 nan 8.150 nan 0.000 0.408 113 Q N 0.165 119.980 119.800 0.025 0.000 2.421 113 Q HA 0.842 5.182 4.340 -0.000 0.000 0.280 113 Q C -1.759 174.279 176.000 0.063 0.000 1.085 113 Q CA -0.948 54.875 55.803 0.033 0.000 0.807 113 Q CB 2.338 31.089 28.738 0.023 0.000 1.405 113 Q HN 0.590 nan 8.270 nan 0.000 0.419 114 V N 1.340 121.295 119.914 0.068 0.000 2.925 114 V HA 0.600 4.720 4.120 -0.000 0.000 0.311 114 V C -1.088 175.058 176.094 0.087 0.000 1.104 114 V CA -0.723 61.642 62.300 0.108 0.000 0.954 114 V CB 2.370 34.277 31.823 0.139 0.000 1.022 114 V HN 0.713 nan 8.190 nan 0.000 0.427 115 V N 5.078 125.077 119.914 0.141 0.000 2.577 115 V HA 0.547 4.667 4.120 -0.000 0.000 0.303 115 V C -0.591 175.613 176.094 0.182 0.000 1.042 115 V CA -0.372 62.009 62.300 0.135 0.000 0.872 115 V CB 1.926 33.835 31.823 0.144 0.000 0.998 115 V HN 0.678 nan 8.190 nan 0.000 0.423 116 I N 4.124 124.775 120.570 0.135 0.000 2.354 116 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 116 I C 0.042 176.266 176.117 0.178 0.000 0.989 116 I CA -0.423 60.973 61.300 0.160 0.000 1.188 116 I CB 1.669 39.772 38.000 0.172 0.000 1.342 116 I HN 0.614 nan 8.210 nan 0.000 0.457 117 E N 6.470 126.765 120.200 0.157 0.000 2.179 117 E HA 0.376 4.726 4.350 -0.000 0.000 0.275 117 E C -0.547 176.110 176.600 0.095 0.000 0.945 117 E CA -0.882 55.602 56.400 0.139 0.000 0.792 117 E CB 1.875 31.665 29.700 0.150 0.000 1.125 117 E HN 0.527 nan 8.360 nan 0.000 0.397 118 R N 0.000 120.555 120.500 0.092 0.000 2.786 118 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 118 R CA 0.000 56.118 56.100 0.029 0.000 0.921 118 R CB 0.000 30.332 30.300 0.053 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535