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 5mbn_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.059 176.094 -0.058 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.847 31.823 0.040 0.000 1.184 2 L N 2.938 124.093 121.223 -0.113 0.000 2.349 2 L HA 0.689 5.030 4.340 0.002 0.000 0.275 2 L C 1.104 177.871 176.870 -0.172 0.000 1.115 2 L CA 1.114 55.750 54.840 -0.340 0.000 0.820 2 L CB 1.438 42.883 42.059 -1.024 0.000 1.135 2 L HN 1.086 nan 8.230 nan 0.000 0.445 3 S N 1.143 116.759 115.700 -0.140 0.000 2.596 3 S HA 0.063 4.535 4.470 0.002 0.000 0.260 3 S C 1.029 175.679 174.600 0.083 0.000 1.336 3 S CA -0.257 57.936 58.200 -0.012 0.000 0.993 3 S CB 0.706 63.895 63.200 -0.018 0.000 0.923 3 S HN 0.655 nan 8.310 nan 0.000 0.567 4 E N 1.552 121.853 120.200 0.168 0.000 2.077 4 E HA -0.016 4.335 4.350 0.002 0.000 0.193 4 E C 2.107 178.803 176.600 0.160 0.000 0.989 4 E CA 1.803 58.340 56.400 0.228 0.000 0.800 4 E CB -1.157 28.630 29.700 0.143 0.000 0.746 4 E HN 0.857 nan 8.360 nan 0.000 0.452 5 G N 0.178 109.022 108.800 0.074 0.000 2.442 5 G HA2 -0.295 3.666 3.960 0.002 0.000 0.219 5 G HA3 -0.295 3.666 3.960 0.002 0.000 0.219 5 G C 1.363 176.270 174.900 0.011 0.000 1.141 5 G CA 0.961 46.083 45.100 0.036 0.000 0.763 5 G HN 0.361 nan 8.290 nan 0.000 0.554 6 E N -0.617 119.553 120.200 -0.049 0.000 2.158 6 E HA -0.061 4.290 4.350 0.002 0.000 0.191 6 E C 2.160 178.689 176.600 -0.118 0.000 0.982 6 E CA 0.300 56.621 56.400 -0.132 0.000 0.823 6 E CB -0.159 29.383 29.700 -0.263 0.000 0.766 6 E HN 0.708 nan 8.360 nan 0.000 0.468 7 W N 1.870 123.178 121.300 0.014 0.000 2.363 7 W HA -0.162 4.503 4.660 0.008 0.000 0.296 7 W C 2.409 178.951 176.519 0.038 0.000 1.212 7 W CA 0.655 58.012 57.345 0.020 0.000 1.260 7 W CB -0.019 29.450 29.460 0.014 0.000 1.131 7 W HN 0.105 nan 8.180 nan 0.000 0.530 8 Q N -0.328 119.618 119.800 0.244 0.000 2.061 8 Q HA -0.244 4.097 4.340 0.002 0.000 0.204 8 Q C 2.195 178.294 176.000 0.165 0.000 0.984 8 Q CA 1.387 57.293 55.803 0.171 0.000 0.846 8 Q CB -0.635 28.161 28.738 0.096 0.000 0.902 8 Q HN 0.232 nan 8.270 nan 0.000 0.421 9 L N -0.255 121.037 121.223 0.114 0.000 2.042 9 L HA -0.177 4.164 4.340 0.002 0.000 0.210 9 L C 2.246 179.230 176.870 0.191 0.000 1.076 9 L CA 1.347 56.253 54.840 0.110 0.000 0.749 9 L CB -0.834 41.246 42.059 0.034 0.000 0.893 9 L HN 0.060 nan 8.230 nan 0.000 0.432 10 V N -0.747 119.276 119.914 0.182 0.000 2.261 10 V HA -0.280 3.841 4.120 0.002 0.000 0.246 10 V C 2.359 178.622 176.094 0.281 0.000 1.047 10 V CA 1.737 64.174 62.300 0.227 0.000 1.015 10 V CB -0.371 31.576 31.823 0.207 0.000 0.642 10 V HN 0.348 nan 8.190 nan 0.000 0.446 11 L N -0.960 120.431 121.223 0.280 0.000 2.240 11 L HA -0.085 4.256 4.340 0.002 0.000 0.211 11 L C 2.467 179.485 176.870 0.248 0.000 1.106 11 L CA 1.214 56.210 54.840 0.260 0.000 0.793 11 L CB -0.648 41.534 42.059 0.205 0.000 0.927 11 L HN 0.446 nan 8.230 nan 0.000 0.446 12 H N -0.588 118.567 119.070 0.141 0.000 2.389 12 H HA -0.122 4.435 4.556 0.002 0.000 0.299 12 H C 2.163 177.531 175.328 0.067 0.000 1.081 12 H CA 1.459 57.564 56.048 0.095 0.000 1.345 12 H CB 0.155 29.967 29.762 0.084 0.000 1.393 12 H HN -0.018 nan 8.280 nan 0.000 0.520 13 V N 0.126 120.137 119.914 0.162 0.000 2.407 13 V HA -0.218 3.903 4.120 0.002 0.000 0.248 13 V C 2.121 178.141 176.094 -0.123 0.000 1.055 13 V CA 1.735 64.040 62.300 0.009 0.000 1.049 13 V CB -0.479 31.450 31.823 0.178 0.000 0.662 13 V HN 0.681 nan 8.190 nan 0.000 0.455 14 W N 0.125 121.341 121.300 -0.139 0.000 2.436 14 W HA -0.120 4.541 4.660 0.001 0.000 0.284 14 W C 2.299 178.705 176.519 -0.188 0.000 1.225 14 W CA 1.276 58.519 57.345 -0.170 0.000 1.271 14 W CB -0.102 29.309 29.460 -0.081 0.000 1.114 14 W HN 0.348 nan 8.180 nan 0.000 0.559 15 A N 0.648 123.439 122.820 -0.048 0.000 2.070 15 A HA -0.209 4.112 4.320 0.002 0.000 0.220 15 A C 1.890 179.328 177.584 -0.244 0.000 1.159 15 A CA 1.700 53.663 52.037 -0.125 0.000 0.656 15 A CB -0.487 18.463 19.000 -0.084 0.000 0.800 15 A HN 0.323 nan 8.150 nan 0.000 0.453 16 K N -0.797 119.400 120.400 -0.340 0.000 2.211 16 K HA 0.088 4.409 4.320 0.002 0.000 0.201 16 K C 1.653 178.002 176.600 -0.418 0.000 1.052 16 K CA 0.844 56.936 56.287 -0.324 0.000 0.973 16 K CB -0.049 32.210 32.500 -0.402 0.000 0.766 16 K HN 0.257 nan 8.250 nan 0.000 0.466 17 V N 2.228 121.684 119.914 -0.762 0.000 2.490 17 V HA -0.211 3.910 4.120 0.002 0.000 0.250 17 V C 1.748 177.370 176.094 -0.786 0.000 1.061 17 V CA 1.714 63.314 62.300 -1.167 0.000 1.064 17 V CB -0.408 30.423 31.823 -1.654 0.000 0.670 17 V HN 0.317 nan 8.190 nan 0.000 0.461 18 E N 0.208 120.049 120.200 -0.598 0.000 2.418 18 E HA -0.072 4.279 4.350 0.002 0.000 0.197 18 E C 2.191 178.683 176.600 -0.179 0.000 1.026 18 E CA 0.876 57.072 56.400 -0.340 0.000 0.862 18 E CB -0.154 29.412 29.700 -0.224 0.000 0.799 18 E HN 0.626 nan 8.360 nan 0.000 0.518 19 A N 1.229 123.955 122.820 -0.156 0.000 2.119 19 A HA -0.109 4.213 4.320 0.002 0.000 0.217 19 A C 0.923 178.494 177.584 -0.022 0.000 1.153 19 A CA 0.911 52.909 52.037 -0.065 0.000 0.692 19 A CB 0.332 19.311 19.000 -0.036 0.000 0.799 19 A HN 0.061 nan 8.150 nan 0.000 0.458 20 D N -1.372 119.031 120.400 0.004 0.000 2.934 20 D HA 0.263 4.904 4.640 0.002 0.000 0.249 20 D C 0.696 177.060 176.300 0.107 0.000 1.293 20 D CA -0.184 53.851 54.000 0.058 0.000 0.812 20 D CB 0.265 41.108 40.800 0.071 0.000 1.439 20 D HN -0.110 nan 8.370 nan 0.000 0.555 21 V N 1.208 121.112 119.914 -0.018 0.000 2.343 21 V HA -0.161 3.960 4.120 0.002 0.000 0.247 21 V C 2.619 178.713 176.094 -0.001 0.000 1.051 21 V CA 2.165 64.430 62.300 -0.058 0.000 1.036 21 V CB -0.684 31.092 31.823 -0.079 0.000 0.654 21 V HN 0.519 nan 8.190 nan 0.000 0.451 22 A N 0.634 123.452 122.820 -0.004 0.000 1.930 22 A HA -0.048 4.274 4.320 0.002 0.000 0.217 22 A C 2.401 179.970 177.584 -0.024 0.000 1.175 22 A CA 1.851 53.881 52.037 -0.011 0.000 0.627 22 A CB -1.130 17.864 19.000 -0.010 0.000 0.815 22 A HN 0.528 nan 8.150 nan 0.000 0.443 23 G N -1.278 107.503 108.800 -0.031 0.000 2.402 23 G HA2 -0.184 3.777 3.960 0.002 0.000 0.216 23 G HA3 -0.184 3.777 3.960 0.002 0.000 0.216 23 G C 1.369 176.196 174.900 -0.121 0.000 1.162 23 G CA 1.209 46.254 45.100 -0.092 0.000 0.777 23 G HN 0.687 nan 8.290 nan 0.000 0.539 24 H N 0.032 119.036 119.070 -0.111 0.000 2.357 24 H HA 0.041 4.598 4.556 0.001 0.000 0.301 24 H C 2.823 178.085 175.328 -0.110 0.000 1.082 24 H CA 1.389 57.365 56.048 -0.121 0.000 1.342 24 H CB -0.181 29.476 29.762 -0.176 0.000 1.389 24 H HN 0.361 nan 8.280 nan 0.000 0.511 25 G N -0.352 108.463 108.800 0.025 0.000 2.484 25 G HA2 -0.252 3.710 3.960 0.002 0.000 0.218 25 G HA3 -0.252 3.710 3.960 0.002 0.000 0.218 25 G C 1.558 176.411 174.900 -0.078 0.000 1.130 25 G CA 0.561 45.643 45.100 -0.029 0.000 0.784 25 G HN 0.403 nan 8.290 nan 0.000 0.543 26 Q N -0.038 119.714 119.800 -0.081 0.000 2.137 26 Q HA -0.056 4.285 4.340 0.002 0.000 0.198 26 Q C 1.826 177.748 176.000 -0.131 0.000 0.960 26 Q CA 1.150 56.884 55.803 -0.115 0.000 0.847 26 Q CB 0.061 28.742 28.738 -0.095 0.000 0.915 26 Q HN 0.270 nan 8.270 nan 0.000 0.448 27 D N 0.461 120.795 120.400 -0.110 0.000 2.117 27 D HA -0.142 4.499 4.640 0.002 0.000 0.197 27 D C 1.833 178.072 176.300 -0.101 0.000 0.987 27 D CA 1.066 55.005 54.000 -0.102 0.000 0.829 27 D CB -0.108 40.634 40.800 -0.097 0.000 0.961 27 D HN 0.327 nan 8.370 nan 0.000 0.460 28 I N 0.519 121.039 120.570 -0.083 0.000 2.127 28 I HA -0.251 3.920 4.170 0.002 0.000 0.241 28 I C 2.460 178.465 176.117 -0.188 0.000 1.075 28 I CA 0.808 62.062 61.300 -0.078 0.000 1.334 28 I CB -0.180 37.805 38.000 -0.025 0.000 1.040 28 I HN -0.015 nan 8.210 nan 0.000 0.405 29 L N 0.208 121.263 121.223 -0.280 0.000 2.083 29 L HA -0.219 4.123 4.340 0.002 0.000 0.209 29 L C 2.515 178.935 176.870 -0.750 0.000 1.083 29 L CA 1.379 55.861 54.840 -0.598 0.000 0.752 29 L CB -0.377 41.339 42.059 -0.573 0.000 0.899 29 L HN 0.249 nan 8.230 nan 0.000 0.433 30 I N -0.431 119.908 120.570 -0.385 0.000 2.226 30 I HA -0.306 3.865 4.170 0.002 0.000 0.245 30 I C 2.786 178.802 176.117 -0.169 0.000 1.100 30 I CA 1.035 62.201 61.300 -0.223 0.000 1.374 30 I CB -0.204 37.719 38.000 -0.128 0.000 1.057 30 I HN 0.227 nan 8.210 nan 0.000 0.413 31 R N 1.231 121.630 120.500 -0.168 0.000 2.092 31 R HA -0.178 4.163 4.340 0.002 0.000 0.231 31 R C 2.112 178.348 176.300 -0.106 0.000 1.119 31 R CA 1.447 57.465 56.100 -0.137 0.000 0.970 31 R CB -0.736 29.487 30.300 -0.129 0.000 0.864 31 R HN 0.225 nan 8.270 nan 0.000 0.440 32 L N -0.277 120.860 121.223 -0.143 0.000 2.012 32 L HA -0.088 4.253 4.340 0.002 0.000 0.210 32 L C 1.773 178.688 176.870 0.074 0.000 1.073 32 L CA 1.813 56.628 54.840 -0.041 0.000 0.748 32 L CB -0.702 41.261 42.059 -0.161 0.000 0.891 32 L HN 0.140 nan 8.230 nan 0.000 0.431 33 F N 0.136 120.077 119.950 -0.014 0.000 2.146 33 F HA -0.132 4.397 4.527 0.002 0.000 0.298 33 F C 2.454 178.214 175.800 -0.067 0.000 1.096 33 F CA 1.096 59.073 58.000 -0.037 0.000 1.275 33 F CB -0.986 37.964 39.000 -0.083 0.000 1.008 33 F HN 0.128 nan 8.300 nan 0.000 0.480 34 K N -0.346 120.101 120.400 0.080 0.000 2.044 34 K HA -0.031 4.290 4.320 0.002 0.000 0.204 34 K C 2.166 178.692 176.600 -0.123 0.000 1.049 34 K CA 1.308 57.581 56.287 -0.023 0.000 0.945 34 K CB -0.421 32.048 32.500 -0.051 0.000 0.724 34 K HN 0.095 nan 8.250 nan 0.000 0.440 35 S N 0.136 115.723 115.700 -0.189 0.000 2.423 35 S HA -0.074 4.397 4.470 0.002 0.000 0.231 35 S C 0.458 174.575 174.600 -0.805 0.000 1.014 35 S CA 0.849 58.777 58.200 -0.453 0.000 0.965 35 S CB -0.080 62.857 63.200 -0.437 0.000 0.785 35 S HN 0.314 nan 8.310 nan 0.000 0.495 36 H N -0.626 118.339 119.070 -0.175 0.000 2.538 36 H HA 0.231 4.787 4.556 0.000 0.000 0.239 36 H C -2.470 172.817 175.328 -0.069 0.000 1.401 36 H CA -1.567 54.347 56.048 -0.224 0.000 1.499 36 H CB 0.933 30.417 29.762 -0.463 0.000 1.624 36 H HN 0.118 nan 8.280 nan 0.000 0.524 37 P HA -0.203 nan 4.420 nan 0.000 0.219 37 P C 1.797 179.131 177.300 0.055 0.000 1.146 37 P CA 1.172 64.294 63.100 0.036 0.000 0.808 37 P CB 0.424 32.124 31.700 0.001 0.000 0.779 38 E N -0.036 120.203 120.200 0.065 0.000 2.204 38 E HA -0.172 4.179 4.350 0.002 0.000 0.195 38 E C 1.477 178.132 176.600 0.092 0.000 0.990 38 E CA 2.063 58.523 56.400 0.099 0.000 0.821 38 E CB -1.685 28.112 29.700 0.162 0.000 0.750 38 E HN 0.314 nan 8.360 nan 0.000 0.477 39 T N -0.215 114.340 114.554 0.002 0.000 2.867 39 T HA -0.124 4.228 4.350 0.002 0.000 0.268 39 T C 1.988 176.909 174.700 0.368 0.000 1.057 39 T CA 1.086 63.234 62.100 0.081 0.000 1.136 39 T CB -0.375 68.567 68.868 0.125 0.000 0.874 39 T HN 0.152 nan 8.240 nan 0.000 0.466 40 L N 1.288 122.620 121.223 0.182 0.000 2.141 40 L HA 0.103 4.445 4.340 0.002 0.000 0.209 40 L C 2.355 179.279 176.870 0.091 0.000 1.094 40 L CA 1.634 56.403 54.840 -0.119 0.000 0.763 40 L CB -0.694 41.075 42.059 -0.484 0.000 0.908 40 L HN 0.134 nan 8.230 nan 0.000 0.437 41 E N -0.106 120.157 120.200 0.106 0.000 2.401 41 E HA -0.167 4.184 4.350 0.002 0.000 0.199 41 E C 1.674 178.355 176.600 0.135 0.000 1.023 41 E CA 0.411 56.876 56.400 0.109 0.000 0.859 41 E CB -0.080 29.681 29.700 0.102 0.000 0.780 41 E HN 0.493 nan 8.360 nan 0.000 0.523 42 K N -0.042 120.468 120.400 0.184 0.000 2.439 42 K HA 0.007 4.328 4.320 0.002 0.000 0.197 42 K C 0.243 176.796 176.600 -0.077 0.000 1.041 42 K CA 0.299 56.617 56.287 0.052 0.000 0.970 42 K CB -0.038 32.484 32.500 0.037 0.000 0.773 42 K HN 0.061 nan 8.250 nan 0.000 0.479 43 F N 1.261 121.225 119.950 0.024 0.000 2.325 43 F HA 0.167 4.695 4.527 0.001 0.000 0.369 43 F C 1.118 176.848 175.800 -0.118 0.000 1.095 43 F CA -0.700 57.262 58.000 -0.063 0.000 1.082 43 F CB 1.171 40.190 39.000 0.032 0.000 1.289 43 F HN -0.154 nan 8.300 nan 0.000 0.462 44 D N 1.905 122.316 120.400 0.020 0.000 2.182 44 D HA -0.160 4.481 4.640 0.002 0.000 0.201 44 D C 2.176 178.450 176.300 -0.043 0.000 0.986 44 D CA 1.105 55.101 54.000 -0.006 0.000 0.847 44 D CB 0.117 40.899 40.800 -0.030 0.000 0.942 44 D HN 0.567 nan 8.370 nan 0.000 0.467 45 R N -0.473 119.911 120.500 -0.194 0.000 2.280 45 R HA -0.030 4.312 4.340 0.002 0.000 0.207 45 R C 0.947 177.099 176.300 -0.247 0.000 1.043 45 R CA 0.726 56.633 56.100 -0.322 0.000 1.006 45 R CB -0.221 29.751 30.300 -0.546 0.000 0.885 45 R HN 0.104 nan 8.270 nan 0.000 0.467 46 F N 0.642 120.636 119.950 0.073 0.000 2.728 46 F HA 0.380 4.908 4.527 0.002 0.000 0.314 46 F C 1.468 177.132 175.800 -0.227 0.000 1.094 46 F CA -0.886 57.030 58.000 -0.140 0.000 1.217 46 F CB 0.370 39.166 39.000 -0.341 0.000 1.056 46 F HN -0.166 nan 8.300 nan 0.000 0.577 47 K N 0.494 120.959 120.400 0.108 0.000 2.574 47 K HA -0.117 4.205 4.320 0.002 0.000 0.193 47 K C 1.843 178.472 176.600 0.048 0.000 1.035 47 K CA 0.821 57.132 56.287 0.040 0.000 0.982 47 K CB -0.162 32.380 32.500 0.070 0.000 0.795 47 K HN 0.430 nan 8.250 nan 0.000 0.491 48 H N -0.840 118.236 119.070 0.010 0.000 2.544 48 H HA 0.078 4.636 4.556 0.003 0.000 0.269 48 H C 0.271 175.601 175.328 0.003 0.000 0.970 48 H CA -0.125 55.928 56.048 0.008 0.000 1.219 48 H CB -0.222 29.551 29.762 0.017 0.000 1.421 48 H HN 0.002 nan 8.280 nan 0.000 0.555 49 L N 2.565 123.554 121.223 -0.390 0.000 2.315 49 L HA 0.120 4.462 4.340 0.002 0.000 0.283 49 L C 0.877 177.660 176.870 -0.145 0.000 1.089 49 L CA -0.347 54.324 54.840 -0.283 0.000 0.833 49 L CB 1.098 42.962 42.059 -0.325 0.000 1.170 49 L HN 0.023 nan 8.230 nan 0.000 0.442 50 K N 0.889 121.241 120.400 -0.080 0.000 2.313 50 K HA 0.136 4.457 4.320 0.002 0.000 0.197 50 K C 0.867 177.441 176.600 -0.043 0.000 1.061 50 K CA 0.450 56.707 56.287 -0.051 0.000 0.980 50 K CB 0.336 32.822 32.500 -0.024 0.000 0.888 50 K HN 0.701 nan 8.250 nan 0.000 0.502 51 T N -1.765 112.765 114.554 -0.041 0.000 2.949 51 T HA 0.272 4.623 4.350 0.002 0.000 0.287 51 T C 1.115 175.794 174.700 -0.035 0.000 1.034 51 T CA -0.745 61.336 62.100 -0.032 0.000 1.018 51 T CB 2.529 71.383 68.868 -0.024 0.000 1.135 51 T HN 0.078 nan 8.240 nan 0.000 0.532 52 E N 0.270 120.453 120.200 -0.030 0.000 2.110 52 E HA -0.108 4.243 4.350 0.002 0.000 0.193 52 E C 2.252 178.831 176.600 -0.035 0.000 0.988 52 E CA 1.135 57.516 56.400 -0.032 0.000 0.804 52 E CB -0.498 29.183 29.700 -0.032 0.000 0.745 52 E HN 0.776 nan 8.360 nan 0.000 0.458 53 A N 1.159 123.961 122.820 -0.030 0.000 1.883 53 A HA -0.247 4.074 4.320 0.002 0.000 0.217 53 A C 1.915 179.483 177.584 -0.027 0.000 1.186 53 A CA 1.786 53.807 52.037 -0.027 0.000 0.624 53 A CB -0.546 18.442 19.000 -0.020 0.000 0.822 53 A HN 0.322 nan 8.150 nan 0.000 0.444 54 E N -0.808 119.375 120.200 -0.028 0.000 2.110 54 E HA -0.182 4.170 4.350 0.002 0.000 0.193 54 E C 2.076 178.647 176.600 -0.048 0.000 0.988 54 E CA 1.428 57.810 56.400 -0.029 0.000 0.804 54 E CB -0.264 29.416 29.700 -0.033 0.000 0.745 54 E HN 0.665 nan 8.360 nan 0.000 0.458 55 M N 0.589 120.152 119.600 -0.062 0.000 2.086 55 M HA -0.169 4.312 4.480 0.002 0.000 0.261 55 M C 2.083 178.339 176.300 -0.074 0.000 1.067 55 M CA 1.309 56.561 55.300 -0.080 0.000 1.116 55 M CB -0.028 32.540 32.600 -0.054 0.000 1.348 55 M HN -0.097 nan 8.290 nan 0.000 0.407 56 K N 0.108 120.473 120.400 -0.058 0.000 2.152 56 K HA -0.099 4.222 4.320 0.002 0.000 0.206 56 K C 1.891 178.468 176.600 -0.040 0.000 1.048 56 K CA 1.581 57.836 56.287 -0.054 0.000 0.933 56 K CB -0.399 32.074 32.500 -0.046 0.000 0.721 56 K HN 0.351 nan 8.250 nan 0.000 0.447 57 A N 1.071 123.874 122.820 -0.028 0.000 2.119 57 A HA -0.028 4.293 4.320 0.002 0.000 0.216 57 A C 1.287 178.873 177.584 0.004 0.000 1.152 57 A CA 0.276 52.307 52.037 -0.010 0.000 0.708 57 A CB -0.001 18.998 19.000 -0.001 0.000 0.805 57 A HN 0.176 nan 8.150 nan 0.000 0.460 58 S N 0.112 115.810 115.700 -0.003 0.000 2.448 58 S HA 0.201 4.672 4.470 0.002 0.000 0.279 58 S C 0.970 175.588 174.600 0.030 0.000 1.195 58 S CA -0.459 57.759 58.200 0.030 0.000 1.051 58 S CB 0.436 63.654 63.200 0.031 0.000 0.948 58 S HN 0.361 nan 8.310 nan 0.000 0.493 59 E N 3.682 123.916 120.200 0.057 0.000 2.077 59 E HA -0.117 4.234 4.350 0.002 0.000 0.193 59 E C 1.372 178.031 176.600 0.098 0.000 0.989 59 E CA 1.266 57.702 56.400 0.060 0.000 0.800 59 E CB -0.259 29.477 29.700 0.061 0.000 0.746 59 E HN 0.879 nan 8.360 nan 0.000 0.452 60 D N 0.124 120.617 120.400 0.155 0.000 2.144 60 D HA -0.137 4.505 4.640 0.002 0.000 0.199 60 D C 2.178 178.679 176.300 0.334 0.000 0.984 60 D CA 0.641 54.794 54.000 0.255 0.000 0.834 60 D CB -0.162 40.824 40.800 0.310 0.000 0.955 60 D HN 0.153 nan 8.370 nan 0.000 0.465 61 L N 0.231 121.546 121.223 0.153 0.000 2.046 61 L HA -0.172 4.169 4.340 0.002 0.000 0.208 61 L C 2.294 179.119 176.870 -0.075 0.000 1.077 61 L CA 1.547 56.232 54.840 -0.259 0.000 0.747 61 L CB -0.271 41.493 42.059 -0.493 0.000 0.896 61 L HN -0.042 nan 8.230 nan 0.000 0.432 62 K N -0.158 120.229 120.400 -0.022 0.000 2.097 62 K HA -0.241 4.080 4.320 0.002 0.000 0.206 62 K C 2.213 178.841 176.600 0.047 0.000 1.049 62 K CA 1.511 57.795 56.287 -0.004 0.000 0.933 62 K CB -0.029 32.471 32.500 -0.001 0.000 0.717 62 K HN 0.227 nan 8.250 nan 0.000 0.442 63 K N -0.711 119.752 120.400 0.106 0.000 2.057 63 K HA -0.211 4.110 4.320 0.002 0.000 0.207 63 K C 2.138 178.844 176.600 0.177 0.000 1.049 63 K CA 1.787 58.154 56.287 0.134 0.000 0.931 63 K CB -0.186 32.411 32.500 0.162 0.000 0.714 63 K HN 0.292 nan 8.250 nan 0.000 0.440 64 H N -0.512 118.658 119.070 0.166 0.000 2.428 64 H HA 0.010 4.567 4.556 0.002 0.000 0.296 64 H C 1.767 177.171 175.328 0.126 0.000 1.062 64 H CA 1.595 57.768 56.048 0.208 0.000 1.350 64 H CB -0.200 29.803 29.762 0.402 0.000 1.403 64 H HN 0.268 nan 8.280 nan 0.000 0.533 65 G N -0.365 108.424 108.800 -0.018 0.000 2.422 65 G HA2 -0.179 3.782 3.960 0.002 0.000 0.218 65 G HA3 -0.179 3.782 3.960 0.002 0.000 0.218 65 G C 1.727 176.588 174.900 -0.064 0.000 1.140 65 G CA 0.937 45.984 45.100 -0.089 0.000 0.775 65 G HN 0.363 nan 8.290 nan 0.000 0.545 66 V N 0.875 120.775 119.914 -0.023 0.000 2.427 66 V HA -0.165 3.956 4.120 0.002 0.000 0.248 66 V C 3.098 179.191 176.094 -0.002 0.000 1.051 66 V CA 2.237 64.535 62.300 -0.003 0.000 1.048 66 V CB -0.847 30.988 31.823 0.019 0.000 0.666 66 V HN 0.350 nan 8.190 nan 0.000 0.456 67 T N 0.073 114.614 114.554 -0.022 0.000 2.684 67 T HA -0.170 4.181 4.350 0.002 0.000 0.267 67 T C 1.938 176.619 174.700 -0.031 0.000 1.036 67 T CA 1.792 63.886 62.100 -0.010 0.000 1.148 67 T CB -0.185 68.689 68.868 0.011 0.000 0.863 67 T HN 0.285 nan 8.240 nan 0.000 0.436 68 V N 1.353 121.193 119.914 -0.124 0.000 2.323 68 V HA -0.040 4.081 4.120 0.002 0.000 0.244 68 V C 2.448 178.551 176.094 0.015 0.000 1.041 68 V CA 1.351 63.613 62.300 -0.062 0.000 1.025 68 V CB -0.573 31.183 31.823 -0.112 0.000 0.656 68 V HN 0.442 nan 8.190 nan 0.000 0.451 69 L N -0.452 120.799 121.223 0.047 0.000 2.201 69 L HA -0.121 4.220 4.340 0.002 0.000 0.212 69 L C 2.550 179.562 176.870 0.237 0.000 1.105 69 L CA 1.500 56.451 54.840 0.185 0.000 0.775 69 L CB -0.975 41.161 42.059 0.128 0.000 0.913 69 L HN 0.352 nan 8.230 nan 0.000 0.440 70 T N 0.103 114.731 114.554 0.123 0.000 2.777 70 T HA -0.110 4.242 4.350 0.002 0.000 0.266 70 T C 2.051 176.801 174.700 0.083 0.000 1.040 70 T CA 1.326 63.496 62.100 0.116 0.000 1.141 70 T CB -0.082 68.829 68.868 0.071 0.000 0.868 70 T HN 0.437 nan 8.240 nan 0.000 0.444 71 A N 1.091 123.942 122.820 0.052 0.000 1.930 71 A HA 0.042 4.363 4.320 0.002 0.000 0.217 71 A C 2.194 179.750 177.584 -0.047 0.000 1.175 71 A CA 1.038 53.089 52.037 0.023 0.000 0.627 71 A CB -0.724 18.303 19.000 0.045 0.000 0.815 71 A HN 0.392 nan 8.150 nan 0.000 0.443 72 L N 0.140 121.307 121.223 -0.094 0.000 2.093 72 L HA -0.000 4.341 4.340 0.002 0.000 0.208 72 L C 2.375 179.003 176.870 -0.404 0.000 1.085 72 L CA 2.070 56.730 54.840 -0.299 0.000 0.755 72 L CB -0.975 40.895 42.059 -0.316 0.000 0.904 72 L HN 0.310 nan 8.230 nan 0.000 0.435 73 G N -1.180 107.504 108.800 -0.194 0.000 2.418 73 G HA2 -0.246 3.715 3.960 0.002 0.000 0.217 73 G HA3 -0.246 3.715 3.960 0.002 0.000 0.217 73 G C 1.629 176.417 174.900 -0.186 0.000 1.158 73 G CA 0.725 45.680 45.100 -0.242 0.000 0.771 73 G HN 0.594 nan 8.290 nan 0.000 0.545 74 A N 0.643 123.419 122.820 -0.074 0.000 1.940 74 A HA 0.000 4.322 4.320 0.002 0.000 0.219 74 A C 2.393 179.934 177.584 -0.071 0.000 1.176 74 A CA 1.373 53.383 52.037 -0.046 0.000 0.631 74 A CB -0.319 18.676 19.000 -0.009 0.000 0.814 74 A HN 0.411 nan 8.150 nan 0.000 0.446 75 I N -0.701 119.805 120.570 -0.107 0.000 2.233 75 I HA -0.187 3.985 4.170 0.002 0.000 0.243 75 I C 2.292 178.357 176.117 -0.087 0.000 1.093 75 I CA 0.894 62.155 61.300 -0.065 0.000 1.380 75 I CB -0.295 37.646 38.000 -0.099 0.000 1.067 75 I HN 0.267 nan 8.210 nan 0.000 0.413 76 L N 0.560 121.645 121.223 -0.230 0.000 2.093 76 L HA -0.170 4.171 4.340 0.002 0.000 0.208 76 L C 1.999 178.722 176.870 -0.245 0.000 1.085 76 L CA 1.343 56.048 54.840 -0.224 0.000 0.755 76 L CB -0.491 41.306 42.059 -0.437 0.000 0.904 76 L HN 0.173 nan 8.230 nan 0.000 0.435 77 K N -0.176 120.095 120.400 -0.215 0.000 2.551 77 K HA -0.030 4.292 4.320 0.002 0.000 0.192 77 K C 1.270 177.750 176.600 -0.199 0.000 1.027 77 K CA 0.261 56.444 56.287 -0.173 0.000 1.059 77 K CB 0.193 32.639 32.500 -0.090 0.000 0.831 77 K HN 0.093 nan 8.250 nan 0.000 0.508 78 K N 0.638 120.906 120.400 -0.219 0.000 2.358 78 K HA 0.079 4.400 4.320 0.002 0.000 0.197 78 K C -0.314 176.082 176.600 -0.340 0.000 1.025 78 K CA 0.101 56.279 56.287 -0.181 0.000 1.104 78 K CB 0.536 33.001 32.500 -0.057 0.000 0.855 78 K HN 0.011 nan 8.250 nan 0.000 0.531 79 K N 0.484 120.452 120.400 -0.721 0.000 3.451 79 K HA -0.266 4.055 4.320 0.002 0.000 0.273 79 K C 0.700 176.733 176.600 -0.945 0.000 0.944 79 K CA 0.360 55.680 56.287 -1.612 0.000 0.734 79 K CB -1.817 29.840 32.500 -1.404 0.000 1.437 79 K HN 0.520 nan 8.250 nan 0.000 0.454 80 G N -0.339 108.127 108.800 -0.557 0.000 2.299 80 G HA2 -0.335 3.626 3.960 0.002 0.000 0.237 80 G HA3 -0.335 3.626 3.960 0.002 0.000 0.237 80 G C -0.061 174.318 174.900 -0.869 0.000 1.027 80 G CA 0.353 45.130 45.100 -0.539 0.000 0.619 80 G HN 0.599 nan 8.290 nan 0.000 0.513 81 H N 1.347 120.183 119.070 -0.389 0.000 2.553 81 H HA 0.463 5.021 4.556 0.003 0.000 0.222 81 H C 1.290 176.527 175.328 -0.152 0.000 1.779 81 H CA 0.355 56.249 56.048 -0.256 0.000 1.241 81 H CB -0.478 29.184 29.762 -0.166 0.000 1.647 81 H HN 0.774 nan 8.280 nan 0.000 0.523 82 H N 0.030 119.102 119.070 0.004 0.000 2.528 82 H HA 0.059 4.616 4.556 0.001 0.000 0.282 82 H C 0.938 176.279 175.328 0.022 0.000 1.097 82 H CA -0.091 55.963 56.048 0.010 0.000 1.121 82 H CB 0.592 30.359 29.762 0.009 0.000 1.590 82 H HN 0.486 nan 8.280 nan 0.000 0.553 83 E N 1.834 122.156 120.200 0.204 0.000 2.147 83 E HA -0.224 4.127 4.350 0.002 0.000 0.199 83 E C 1.845 178.507 176.600 0.103 0.000 1.005 83 E CA 1.479 57.970 56.400 0.151 0.000 0.810 83 E CB -0.358 29.395 29.700 0.089 0.000 0.736 83 E HN 0.529 nan 8.360 nan 0.000 0.460 84 A N 0.889 123.761 122.820 0.087 0.000 2.021 84 A HA -0.064 4.257 4.320 0.002 0.000 0.216 84 A C 1.828 179.449 177.584 0.062 0.000 1.163 84 A CA 1.097 53.172 52.037 0.062 0.000 0.676 84 A CB -0.086 18.942 19.000 0.047 0.000 0.818 84 A HN 0.148 nan 8.150 nan 0.000 0.453 85 E N -0.442 119.802 120.200 0.074 0.000 2.122 85 E HA 0.029 4.380 4.350 0.002 0.000 0.190 85 E C 1.808 178.441 176.600 0.055 0.000 0.977 85 E CA 0.595 57.032 56.400 0.062 0.000 0.820 85 E CB -0.294 29.442 29.700 0.061 0.000 0.770 85 E HN 0.555 nan 8.360 nan 0.000 0.462 86 L N 0.545 121.795 121.223 0.046 0.000 2.131 86 L HA -0.019 4.322 4.340 0.002 0.000 0.206 86 L C 2.170 179.046 176.870 0.009 0.000 1.087 86 L CA 1.217 56.054 54.840 -0.005 0.000 0.767 86 L CB -0.007 41.999 42.059 -0.088 0.000 0.917 86 L HN -0.023 nan 8.230 nan 0.000 0.441 87 K N -0.030 120.390 120.400 0.034 0.000 2.044 87 K HA -0.174 4.147 4.320 0.002 0.000 0.210 87 K C -0.501 176.126 176.600 0.045 0.000 1.049 87 K CA 1.966 58.275 56.287 0.037 0.000 0.927 87 K CB -1.031 31.493 32.500 0.041 0.000 0.713 87 K HN 0.315 nan 8.250 nan 0.000 0.443 88 P HA -0.129 nan 4.420 nan 0.000 0.217 88 P C 1.532 178.894 177.300 0.103 0.000 1.151 88 P CA 0.874 64.013 63.100 0.065 0.000 0.828 88 P CB -0.013 31.727 31.700 0.067 0.000 0.788 89 L N -0.688 120.602 121.223 0.112 0.000 2.017 89 L HA -0.165 4.176 4.340 0.002 0.000 0.208 89 L C 2.201 179.182 176.870 0.186 0.000 1.073 89 L CA 1.893 56.832 54.840 0.166 0.000 0.745 89 L CB -0.824 41.278 42.059 0.071 0.000 0.894 89 L HN -0.066 nan 8.230 nan 0.000 0.432 90 A N -0.639 122.238 122.820 0.094 0.000 1.902 90 A HA -0.282 4.040 4.320 0.002 0.000 0.217 90 A C 2.111 179.767 177.584 0.120 0.000 1.181 90 A CA 1.870 54.006 52.037 0.165 0.000 0.623 90 A CB -0.584 18.488 19.000 0.120 0.000 0.818 90 A HN 0.631 nan 8.150 nan 0.000 0.443 91 Q N -0.018 119.813 119.800 0.051 0.000 2.050 91 Q HA -0.158 4.184 4.340 0.002 0.000 0.202 91 Q C 2.550 178.490 176.000 -0.100 0.000 0.980 91 Q CA 2.108 57.886 55.803 -0.040 0.000 0.840 91 Q CB -0.249 28.479 28.738 -0.018 0.000 0.898 91 Q HN 0.875 nan 8.270 nan 0.000 0.424 92 S N -0.221 115.472 115.700 -0.011 0.000 2.368 92 S HA -0.188 4.283 4.470 0.002 0.000 0.224 92 S C 1.530 175.964 174.600 -0.276 0.000 1.029 92 S CA 1.379 59.487 58.200 -0.153 0.000 0.988 92 S CB -0.468 62.727 63.200 -0.008 0.000 0.838 92 S HN 0.421 nan 8.310 nan 0.000 0.462 93 H N 1.717 120.757 119.070 -0.050 0.000 2.502 93 H HA 0.451 5.009 4.556 0.003 0.000 0.283 93 H C 2.342 177.508 175.328 -0.271 0.000 1.015 93 H CA 0.824 56.886 56.048 0.023 0.000 1.298 93 H CB -0.515 29.369 29.762 0.203 0.000 1.411 93 H HN 0.574 nan 8.280 nan 0.000 0.556 94 A N 0.117 122.668 122.820 -0.450 0.000 1.826 94 A HA -0.152 4.169 4.320 0.002 0.000 0.214 94 A C 2.485 179.377 177.584 -1.153 0.000 1.212 94 A CA 2.150 53.513 52.037 -1.124 0.000 0.605 94 A CB -1.027 17.235 19.000 -1.229 0.000 0.861 94 A HN 0.528 nan 8.150 nan 0.000 0.447 95 T N -3.274 110.805 114.554 -0.790 0.000 2.978 95 T HA 0.091 4.442 4.350 0.002 0.000 0.262 95 T C 1.800 176.285 174.700 -0.358 0.000 1.063 95 T CA 1.588 63.368 62.100 -0.534 0.000 1.140 95 T CB 0.038 68.737 68.868 -0.282 0.000 0.886 95 T HN 0.360 nan 8.240 nan 0.000 0.470 96 K N -0.617 119.520 120.400 -0.438 0.000 2.225 96 K HA 0.205 4.526 4.320 0.002 0.000 0.204 96 K C 2.367 178.688 176.600 -0.466 0.000 1.047 96 K CA 0.276 56.285 56.287 -0.462 0.000 0.970 96 K CB 0.231 32.353 32.500 -0.630 0.000 0.939 96 K HN 0.286 nan 8.250 nan 0.000 0.472 97 H N 0.690 119.605 119.070 -0.258 0.000 2.512 97 H HA 0.113 4.670 4.556 0.002 0.000 0.279 97 H C 0.107 175.315 175.328 -0.199 0.000 0.999 97 H CA 0.668 56.560 56.048 -0.259 0.000 1.283 97 H CB 0.325 29.853 29.762 -0.390 0.000 1.421 97 H HN 0.083 nan 8.280 nan 0.000 0.554 98 K N 0.933 121.232 120.400 -0.168 0.000 3.372 98 K HA -0.134 4.188 4.320 0.002 0.000 0.272 98 K C -1.095 175.453 176.600 -0.086 0.000 1.037 98 K CA -0.014 56.179 56.287 -0.156 0.000 0.777 98 K CB -1.188 31.263 32.500 -0.082 0.000 1.347 98 K HN 0.129 nan 8.250 nan 0.000 0.460 99 I N 2.686 123.239 120.570 -0.028 0.000 2.306 99 I HA 0.242 4.413 4.170 0.002 0.000 0.288 99 I C -1.933 174.188 176.117 0.006 0.000 1.036 99 I CA -2.655 58.665 61.300 0.032 0.000 1.221 99 I CB 0.470 38.626 38.000 0.260 0.000 1.385 99 I HN 0.061 nan 8.210 nan 0.000 0.472 100 P HA 0.085 nan 4.420 nan 0.000 0.264 100 P C 1.484 178.719 177.300 -0.108 0.000 1.183 100 P CA -0.119 62.847 63.100 -0.222 0.000 0.763 100 P CB 0.958 32.341 31.700 -0.528 0.000 0.807 101 I N 2.019 122.569 120.570 -0.034 0.000 2.315 101 I HA -0.276 3.895 4.170 0.002 0.000 0.251 101 I C 2.019 178.029 176.117 -0.177 0.000 1.125 101 I CA 1.802 63.000 61.300 -0.169 0.000 1.392 101 I CB -0.687 37.184 38.000 -0.215 0.000 1.065 101 I HN 0.464 nan 8.210 nan 0.000 0.424 102 K N 0.866 121.143 120.400 -0.206 0.000 2.152 102 K HA -0.188 4.134 4.320 0.002 0.000 0.206 102 K C 2.046 178.267 176.600 -0.631 0.000 1.048 102 K CA 1.632 57.697 56.287 -0.370 0.000 0.933 102 K CB -0.482 31.836 32.500 -0.303 0.000 0.721 102 K HN 0.404 nan 8.250 nan 0.000 0.447 103 Y N -0.312 119.681 120.300 -0.512 0.000 2.373 103 Y HA -0.066 4.484 4.550 0.000 0.000 0.293 103 Y C 1.742 177.567 175.900 -0.125 0.000 1.129 103 Y CA 0.185 58.092 58.100 -0.322 0.000 1.226 103 Y CB 0.124 38.600 38.460 0.027 0.000 1.000 103 Y HN -0.046 nan 8.280 nan 0.000 0.549 104 L N 0.132 121.386 121.223 0.052 0.000 2.201 104 L HA -0.196 4.145 4.340 0.002 0.000 0.212 104 L C 2.405 179.305 176.870 0.050 0.000 1.105 104 L CA 1.242 56.127 54.840 0.075 0.000 0.775 104 L CB -0.367 41.696 42.059 0.006 0.000 0.913 104 L HN 0.302 nan 8.230 nan 0.000 0.440 105 E N 0.665 120.819 120.200 -0.077 0.000 2.107 105 E HA -0.187 4.164 4.350 0.002 0.000 0.191 105 E C 2.224 178.874 176.600 0.083 0.000 0.982 105 E CA 1.010 57.387 56.400 -0.038 0.000 0.809 105 E CB -0.090 29.536 29.700 -0.123 0.000 0.756 105 E HN 0.490 nan 8.360 nan 0.000 0.459 106 F N 0.675 120.603 119.950 -0.037 0.000 2.102 106 F HA -0.145 4.381 4.527 -0.002 0.000 0.298 106 F C 2.576 178.358 175.800 -0.031 0.000 1.105 106 F CA 0.375 58.275 58.000 -0.167 0.000 1.239 106 F CB -0.120 38.611 39.000 -0.449 0.000 0.991 106 F HN 0.088 nan 8.300 nan 0.000 0.474 107 I N -0.419 120.285 120.570 0.223 0.000 2.454 107 I HA -0.274 3.897 4.170 0.002 0.000 0.254 107 I C 2.237 178.437 176.117 0.138 0.000 1.156 107 I CA 0.979 62.377 61.300 0.164 0.000 1.433 107 I CB -0.112 37.990 38.000 0.169 0.000 1.082 107 I HN 0.045 nan 8.210 nan 0.000 0.432 108 S N 0.607 116.393 115.700 0.144 0.000 2.382 108 S HA -0.156 4.315 4.470 0.002 0.000 0.228 108 S C 1.784 176.470 174.600 0.144 0.000 1.027 108 S CA 1.117 59.394 58.200 0.129 0.000 0.991 108 S CB -0.186 63.090 63.200 0.127 0.000 0.823 108 S HN 0.483 nan 8.310 nan 0.000 0.469 109 E N 1.516 121.814 120.200 0.162 0.000 2.106 109 E HA -0.005 4.346 4.350 0.002 0.000 0.192 109 E C 2.336 179.040 176.600 0.174 0.000 0.984 109 E CA 0.980 57.484 56.400 0.173 0.000 0.806 109 E CB -0.461 29.353 29.700 0.190 0.000 0.750 109 E HN 0.491 nan 8.360 nan 0.000 0.458 110 A N 1.397 124.305 122.820 0.147 0.000 1.902 110 A HA -0.135 4.186 4.320 0.002 0.000 0.217 110 A C 2.323 179.989 177.584 0.136 0.000 1.181 110 A CA 0.999 53.104 52.037 0.113 0.000 0.623 110 A CB -0.643 18.392 19.000 0.060 0.000 0.818 110 A HN 0.158 nan 8.150 nan 0.000 0.443 111 I N -0.520 120.124 120.570 0.124 0.000 2.226 111 I HA -0.268 3.903 4.170 0.002 0.000 0.245 111 I C 2.306 178.492 176.117 0.115 0.000 1.100 111 I CA 1.382 62.752 61.300 0.117 0.000 1.374 111 I CB -0.314 37.759 38.000 0.122 0.000 1.057 111 I HN 0.307 nan 8.210 nan 0.000 0.413 112 I N -0.141 120.530 120.570 0.167 0.000 2.252 112 I HA -0.317 3.855 4.170 0.002 0.000 0.245 112 I C 2.640 178.889 176.117 0.221 0.000 1.102 112 I CA 1.392 62.824 61.300 0.220 0.000 1.385 112 I CB -0.451 37.713 38.000 0.273 0.000 1.064 112 I HN 0.257 nan 8.210 nan 0.000 0.414 113 H N 0.514 119.663 119.070 0.133 0.000 2.290 113 H HA -0.169 4.387 4.556 0.000 0.000 0.298 113 H C 2.168 177.562 175.328 0.109 0.000 1.087 113 H CA 2.255 58.382 56.048 0.132 0.000 1.291 113 H CB -0.069 29.747 29.762 0.089 0.000 1.369 113 H HN 0.034 nan 8.280 nan 0.000 0.492 114 V N 0.722 120.764 119.914 0.212 0.000 2.490 114 V HA -0.227 3.894 4.120 0.002 0.000 0.250 114 V C 2.585 178.682 176.094 0.005 0.000 1.061 114 V CA 1.640 64.003 62.300 0.105 0.000 1.064 114 V CB -0.522 31.365 31.823 0.107 0.000 0.670 114 V HN 0.448 nan 8.190 nan 0.000 0.461 115 L N -0.573 120.601 121.223 -0.083 0.000 2.201 115 L HA -0.168 4.173 4.340 0.002 0.000 0.212 115 L C 2.487 179.191 176.870 -0.275 0.000 1.105 115 L CA 1.640 56.303 54.840 -0.295 0.000 0.775 115 L CB -0.655 40.840 42.059 -0.940 0.000 0.913 115 L HN 0.472 nan 8.230 nan 0.000 0.440 116 H N -0.633 118.314 119.070 -0.205 0.000 2.403 116 H HA -0.042 4.518 4.556 0.007 0.000 0.298 116 H C 2.401 177.706 175.328 -0.039 0.000 1.059 116 H CA 1.392 57.479 56.048 0.065 0.000 1.363 116 H CB 0.274 30.131 29.762 0.158 0.000 1.410 116 H HN 0.053 nan 8.280 nan 0.000 0.528 117 S N 0.111 115.721 115.700 -0.149 0.000 2.370 117 S HA -0.109 4.362 4.470 0.002 0.000 0.226 117 S C 1.921 176.378 174.600 -0.238 0.000 1.033 117 S CA 1.500 59.571 58.200 -0.214 0.000 1.011 117 S CB -0.056 63.055 63.200 -0.148 0.000 0.852 117 S HN 0.485 nan 8.310 nan 0.000 0.457 118 R N -0.240 120.113 120.500 -0.244 0.000 2.280 118 R HA 0.162 4.503 4.340 0.002 0.000 0.195 118 R C -0.017 175.849 176.300 -0.723 0.000 0.935 118 R CA 0.511 56.326 56.100 -0.475 0.000 1.033 118 R CB 0.249 30.221 30.300 -0.547 0.000 0.964 118 R HN 0.431 nan 8.270 nan 0.000 0.489 119 H N -0.292 118.723 119.070 -0.091 0.000 2.823 119 H HA 0.133 4.690 4.556 0.001 0.000 0.222 119 H C -2.070 173.276 175.328 0.030 0.000 1.414 119 H CA -1.493 54.537 56.048 -0.030 0.000 1.289 119 H CB 1.181 30.934 29.762 -0.015 0.000 1.970 119 H HN 0.005 nan 8.280 nan 0.000 0.517 120 P HA -0.174 nan 4.420 nan 0.000 0.214 120 P C 1.760 179.122 177.300 0.103 0.000 1.169 120 P CA 1.780 64.865 63.100 -0.025 0.000 0.908 120 P CB -0.098 31.512 31.700 -0.150 0.000 0.791 121 G N -1.017 107.833 108.800 0.083 0.000 2.559 121 G HA2 -0.142 3.819 3.960 0.002 0.000 0.216 121 G HA3 -0.142 3.819 3.960 0.002 0.000 0.216 121 G C 0.985 175.959 174.900 0.123 0.000 1.126 121 G CA 0.545 45.694 45.100 0.082 0.000 0.778 121 G HN 0.239 nan 8.290 nan 0.000 0.543 122 D N -1.373 119.135 120.400 0.180 0.000 2.479 122 D HA 0.118 4.759 4.640 0.002 0.000 0.216 122 D C -0.385 176.108 176.300 0.322 0.000 1.110 122 D CA -0.288 53.851 54.000 0.232 0.000 0.841 122 D CB 0.607 41.547 40.800 0.233 0.000 1.040 122 D HN 0.228 nan 8.370 nan 0.000 0.505 123 F N 1.829 121.857 119.950 0.129 0.000 2.523 123 F HA 0.485 5.015 4.527 0.004 0.000 0.322 123 F C 0.551 176.444 175.800 0.156 0.000 1.361 123 F CA -0.818 57.270 58.000 0.146 0.000 1.151 123 F CB 0.494 39.604 39.000 0.183 0.000 1.391 123 F HN -0.233 nan 8.300 nan 0.000 0.566 124 G N 0.761 109.558 108.800 -0.005 0.000 2.621 124 G HA2 0.388 4.349 3.960 0.002 0.000 0.271 124 G HA3 0.388 4.349 3.960 0.002 0.000 0.271 124 G C 0.968 175.754 174.900 -0.189 0.000 1.236 124 G CA -0.108 44.965 45.100 -0.045 0.000 0.958 124 G HN 0.631 nan 8.290 nan 0.000 0.512 125 A N -0.061 122.680 122.820 -0.133 0.000 1.940 125 A HA -0.137 4.185 4.320 0.002 0.000 0.219 125 A C 2.062 179.536 177.584 -0.182 0.000 1.176 125 A CA 2.423 54.363 52.037 -0.161 0.000 0.631 125 A CB -0.571 18.371 19.000 -0.097 0.000 0.814 125 A HN 0.722 nan 8.150 nan 0.000 0.446 126 D N 0.425 120.739 120.400 -0.144 0.000 2.117 126 D HA -0.038 4.604 4.640 0.002 0.000 0.197 126 D C 1.776 177.977 176.300 -0.164 0.000 0.987 126 D CA 1.615 55.538 54.000 -0.128 0.000 0.829 126 D CB -0.817 39.932 40.800 -0.085 0.000 0.961 126 D HN 0.398 nan 8.370 nan 0.000 0.460 127 A N 0.094 122.785 122.820 -0.215 0.000 2.016 127 A HA -0.128 4.194 4.320 0.002 0.000 0.217 127 A C 2.258 179.569 177.584 -0.455 0.000 1.162 127 A CA 1.293 53.193 52.037 -0.228 0.000 0.662 127 A CB -0.726 18.185 19.000 -0.148 0.000 0.812 127 A HN 0.324 nan 8.150 nan 0.000 0.450 128 Q N -0.448 118.927 119.800 -0.707 0.000 2.119 128 Q HA -0.107 4.235 4.340 0.002 0.000 0.201 128 Q C 1.977 177.834 176.000 -0.238 0.000 0.972 128 Q CA 1.484 56.893 55.803 -0.657 0.000 0.847 128 Q CB -0.399 28.009 28.738 -0.551 0.000 0.903 128 Q HN 0.584 nan 8.270 nan 0.000 0.433 129 G N -0.025 108.656 108.800 -0.198 0.000 2.403 129 G HA2 -0.159 3.802 3.960 0.002 0.000 0.216 129 G HA3 -0.159 3.802 3.960 0.002 0.000 0.216 129 G C 1.416 176.249 174.900 -0.111 0.000 1.154 129 G CA 0.656 45.683 45.100 -0.122 0.000 0.784 129 G HN 0.458 nan 8.290 nan 0.000 0.538 130 A N 0.446 123.191 122.820 -0.125 0.000 1.902 130 A HA 0.018 4.339 4.320 0.002 0.000 0.217 130 A C 2.296 179.813 177.584 -0.112 0.000 1.181 130 A CA 2.146 54.098 52.037 -0.142 0.000 0.623 130 A CB -0.335 18.590 19.000 -0.124 0.000 0.818 130 A HN 0.387 nan 8.150 nan 0.000 0.443 131 M N 0.229 119.823 119.600 -0.011 0.000 2.175 131 M HA -0.076 4.405 4.480 0.002 0.000 0.264 131 M C 1.623 177.956 176.300 0.054 0.000 1.063 131 M CA 2.084 57.436 55.300 0.087 0.000 1.119 131 M CB -0.662 32.124 32.600 0.310 0.000 1.377 131 M HN 0.485 nan 8.290 nan 0.000 0.415 132 N N -0.197 118.523 118.700 0.033 0.000 2.216 132 N HA -0.113 4.628 4.740 0.002 0.000 0.183 132 N C 1.568 177.073 175.510 -0.009 0.000 1.017 132 N CA 1.309 54.376 53.050 0.028 0.000 0.861 132 N CB -0.014 38.484 38.487 0.019 0.000 0.986 132 N HN 0.365 nan 8.380 nan 0.000 0.428 133 K N -0.309 120.054 120.400 -0.061 0.000 2.057 133 K HA -0.047 4.274 4.320 0.002 0.000 0.207 133 K C 1.870 178.410 176.600 -0.100 0.000 1.049 133 K CA 1.215 57.444 56.287 -0.097 0.000 0.931 133 K CB -0.183 32.212 32.500 -0.175 0.000 0.714 133 K HN 0.269 nan 8.250 nan 0.000 0.440 134 A N 1.037 123.777 122.820 -0.134 0.000 1.930 134 A HA -0.085 4.236 4.320 0.002 0.000 0.217 134 A C 2.023 179.644 177.584 0.062 0.000 1.175 134 A CA 1.053 53.037 52.037 -0.088 0.000 0.627 134 A CB -0.422 18.508 19.000 -0.117 0.000 0.815 134 A HN 0.168 nan 8.150 nan 0.000 0.443 135 L N -0.859 120.393 121.223 0.049 0.000 2.217 135 L HA -0.132 4.210 4.340 0.002 0.000 0.211 135 L C 2.446 179.408 176.870 0.154 0.000 1.107 135 L CA 1.166 56.072 54.840 0.109 0.000 0.783 135 L CB -0.405 41.702 42.059 0.081 0.000 0.919 135 L HN 0.457 nan 8.230 nan 0.000 0.442 136 E N -0.101 120.146 120.200 0.078 0.000 2.152 136 E HA -0.206 4.146 4.350 0.002 0.000 0.192 136 E C 2.060 178.689 176.600 0.048 0.000 0.983 136 E CA 0.677 57.105 56.400 0.047 0.000 0.818 136 E CB 0.023 29.730 29.700 0.012 0.000 0.758 136 E HN 0.245 nan 8.360 nan 0.000 0.467 137 L N 0.534 121.806 121.223 0.081 0.000 2.093 137 L HA -0.108 4.233 4.340 0.002 0.000 0.208 137 L C 1.994 178.952 176.870 0.148 0.000 1.085 137 L CA 1.423 56.335 54.840 0.120 0.000 0.755 137 L CB -0.496 41.670 42.059 0.179 0.000 0.904 137 L HN 0.088 nan 8.230 nan 0.000 0.435 138 F N 0.336 120.286 119.950 0.001 0.000 2.069 138 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 138 F C 2.632 178.350 175.800 -0.136 0.000 1.113 138 F CA 1.840 59.772 58.000 -0.113 0.000 1.214 138 F CB -0.207 38.727 39.000 -0.111 0.000 0.978 138 F HN -0.038 nan 8.300 nan 0.000 0.474 139 R N 0.384 120.756 120.500 -0.213 0.000 2.105 139 R HA -0.211 4.130 4.340 0.002 0.000 0.239 139 R C 2.430 178.549 176.300 -0.302 0.000 1.135 139 R CA 1.833 57.733 56.100 -0.333 0.000 0.967 139 R CB -0.397 29.830 30.300 -0.122 0.000 0.861 139 R HN 0.328 nan 8.270 nan 0.000 0.442 140 K N 0.465 120.767 120.400 -0.163 0.000 2.057 140 K HA -0.151 4.171 4.320 0.002 0.000 0.206 140 K C 1.127 177.650 176.600 -0.127 0.000 1.050 140 K CA 1.768 57.987 56.287 -0.113 0.000 0.935 140 K CB 0.090 32.565 32.500 -0.041 0.000 0.715 140 K HN 0.034 nan 8.250 nan 0.000 0.439 141 D N 0.783 121.109 120.400 -0.123 0.000 2.183 141 D HA -0.073 4.569 4.640 0.002 0.000 0.203 141 D C 1.894 178.079 176.300 -0.191 0.000 0.969 141 D CA 0.777 54.720 54.000 -0.096 0.000 0.842 141 D CB 0.027 40.833 40.800 0.010 0.000 0.957 141 D HN 0.271 nan 8.370 nan 0.000 0.484 142 I N 0.811 121.160 120.570 -0.369 0.000 2.353 142 I HA -0.184 3.987 4.170 0.002 0.000 0.248 142 I C 2.307 178.166 176.117 -0.429 0.000 1.119 142 I CA 0.636 61.678 61.300 -0.430 0.000 1.417 142 I CB -0.159 37.414 38.000 -0.711 0.000 1.078 142 I HN -0.076 nan 8.210 nan 0.000 0.421 143 A N 0.843 123.408 122.820 -0.425 0.000 1.972 143 A HA -0.126 4.195 4.320 0.002 0.000 0.219 143 A C 2.517 180.045 177.584 -0.094 0.000 1.169 143 A CA 1.718 53.565 52.037 -0.316 0.000 0.635 143 A CB -0.565 18.294 19.000 -0.235 0.000 0.810 143 A HN 0.430 nan 8.150 nan 0.000 0.446 144 A N -0.670 122.104 122.820 -0.076 0.000 1.929 144 A HA -0.052 4.269 4.320 0.002 0.000 0.216 144 A C 2.048 179.653 177.584 0.035 0.000 1.176 144 A CA 1.987 54.017 52.037 -0.012 0.000 0.628 144 A CB -0.267 18.722 19.000 -0.018 0.000 0.816 144 A HN 0.360 nan 8.150 nan 0.000 0.444 145 K N -1.018 119.407 120.400 0.042 0.000 2.103 145 K HA 0.045 4.366 4.320 0.002 0.000 0.204 145 K C 1.589 178.309 176.600 0.201 0.000 1.052 145 K CA 1.168 57.514 56.287 0.099 0.000 0.945 145 K CB -0.559 31.991 32.500 0.083 0.000 0.722 145 K HN 0.693 nan 8.250 nan 0.000 0.443 146 Y N 0.715 121.011 120.300 -0.007 0.000 2.165 146 Y HA -0.293 4.260 4.550 0.004 0.000 0.286 146 Y C 2.366 178.314 175.900 0.080 0.000 1.155 146 Y CA 1.210 59.340 58.100 0.051 0.000 1.164 146 Y CB 0.031 38.505 38.460 0.024 0.000 0.978 146 Y HN 0.046 nan 8.280 nan 0.000 0.513 147 K N 0.837 121.360 120.400 0.204 0.000 2.026 147 K HA -0.277 4.044 4.320 0.002 0.000 0.208 147 K C 2.043 178.688 176.600 0.075 0.000 1.048 147 K CA 1.818 58.170 56.287 0.108 0.000 0.929 147 K CB -0.236 32.301 32.500 0.062 0.000 0.713 147 K HN 0.318 nan 8.250 nan 0.000 0.439 148 E N 0.553 120.799 120.200 0.076 0.000 2.097 148 E HA -0.217 4.135 4.350 0.002 0.000 0.196 148 E C 1.893 178.528 176.600 0.058 0.000 1.000 148 E CA 1.354 57.787 56.400 0.055 0.000 0.804 148 E CB -0.052 29.680 29.700 0.053 0.000 0.740 148 E HN 0.374 nan 8.360 nan 0.000 0.454 149 L N -1.018 120.265 121.223 0.100 0.000 2.395 149 L HA 0.098 4.440 4.340 0.002 0.000 0.218 149 L C 1.537 178.441 176.870 0.056 0.000 1.130 149 L CA 0.556 55.471 54.840 0.126 0.000 0.826 149 L CB 0.078 42.276 42.059 0.232 0.000 0.941 149 L HN 0.447 nan 8.230 nan 0.000 0.451 150 G N -1.257 107.545 108.800 0.003 0.000 2.130 150 G HA2 -0.306 3.655 3.960 0.002 0.000 0.216 150 G HA3 -0.306 3.655 3.960 0.002 0.000 0.216 150 G C 0.190 174.883 174.900 -0.346 0.000 0.999 150 G CA -0.058 44.944 45.100 -0.163 0.000 0.686 150 G HN 0.340 nan 8.290 nan 0.000 0.515 151 Y N -0.880 119.379 120.300 -0.069 0.000 2.430 151 Y HA 0.346 4.897 4.550 0.001 0.000 0.254 151 Y C 1.511 177.416 175.900 0.009 0.000 1.088 151 Y CA 0.258 58.295 58.100 -0.104 0.000 1.267 151 Y CB 0.433 38.700 38.460 -0.321 0.000 1.204 151 Y HN 0.300 nan 8.280 nan 0.000 0.515 152 Q N 2.242 122.167 119.800 0.209 0.000 2.345 152 Q HA -0.045 4.296 4.340 0.002 0.000 0.292 152 Q C 0.625 176.726 176.000 0.168 0.000 1.167 152 Q CA 1.189 57.105 55.803 0.190 0.000 0.995 152 Q CB -1.191 27.597 28.738 0.083 0.000 1.125 152 Q HN 0.634 nan 8.270 nan 0.000 0.304 153 G N 0.000 108.964 108.800 0.274 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 153 G CA 0.000 45.200 45.100 0.166 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925