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 1xk4_1_I DATA FIRST_RESID 1 DATA SEQUENCE MLTELEKALN SIIDVYHKYS LIKGNFHAVY RDDLKKLLET ESPQYIRKKG DATA SEQUENCE ADVWFKELDI NTDGAVNFQE FLILVIKMGV AAHKKSH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 L N 2.738 123.965 121.223 0.007 0.000 2.439 2 L HA 0.394 4.734 4.340 -0.000 0.000 0.269 2 L C 1.235 178.110 176.870 0.009 0.000 1.179 2 L CA 0.716 55.561 54.840 0.009 0.000 0.828 2 L CB 1.008 43.073 42.059 0.011 0.000 1.106 2 L HN 0.763 nan 8.230 nan 0.000 0.467 3 T N -1.037 113.522 114.554 0.009 0.000 2.788 3 T HA 0.144 4.494 4.350 -0.000 0.000 0.287 3 T C 1.045 175.752 174.700 0.011 0.000 1.007 3 T CA -0.625 61.481 62.100 0.009 0.000 1.005 3 T CB 0.744 69.617 68.868 0.008 0.000 1.012 3 T HN 0.518 nan 8.240 nan 0.000 0.530 4 E N -0.082 120.124 120.200 0.011 0.000 2.153 4 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 4 E C 1.902 178.511 176.600 0.016 0.000 0.988 4 E CA 0.559 56.968 56.400 0.013 0.000 0.811 4 E CB -0.337 29.370 29.700 0.013 0.000 0.746 4 E HN 0.625 nan 8.360 nan 0.000 0.466 5 L N 0.822 122.053 121.223 0.014 0.000 2.027 5 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 5 L C 2.110 178.991 176.870 0.018 0.000 1.074 5 L CA 1.450 56.299 54.840 0.014 0.000 0.745 5 L CB -0.125 41.940 42.059 0.010 0.000 0.898 5 L HN 0.111 nan 8.230 nan 0.000 0.433 6 E N -0.228 119.982 120.200 0.017 0.000 2.110 6 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 6 E C 2.111 178.726 176.600 0.024 0.000 0.988 6 E CA 1.220 57.631 56.400 0.019 0.000 0.804 6 E CB 0.061 29.770 29.700 0.015 0.000 0.745 6 E HN 0.446 nan 8.360 nan 0.000 0.458 7 K N 0.378 120.792 120.400 0.022 0.000 2.148 7 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 7 K C 2.114 178.733 176.600 0.032 0.000 1.050 7 K CA 0.918 57.220 56.287 0.025 0.000 0.942 7 K CB -0.024 32.488 32.500 0.020 0.000 0.724 7 K HN 0.046 nan 8.250 nan 0.000 0.446 8 A N 1.315 124.154 122.820 0.032 0.000 1.898 8 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 8 A C 2.068 179.682 177.584 0.051 0.000 1.181 8 A CA 1.159 53.219 52.037 0.039 0.000 0.620 8 A CB -0.558 18.461 19.000 0.031 0.000 0.819 8 A HN 0.137 nan 8.150 nan 0.000 0.442 9 L N -0.368 120.884 121.223 0.047 0.000 2.056 9 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 9 L C 2.192 179.109 176.870 0.079 0.000 1.078 9 L CA 1.208 56.086 54.840 0.063 0.000 0.749 9 L CB -0.738 41.350 42.059 0.049 0.000 0.901 9 L HN 0.342 nan 8.230 nan 0.000 0.433 10 N N -0.463 118.271 118.700 0.057 0.000 2.223 10 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 10 N C 2.076 177.623 175.510 0.061 0.000 1.016 10 N CA 1.477 54.557 53.050 0.050 0.000 0.863 10 N CB -0.249 38.258 38.487 0.033 0.000 0.983 10 N HN 0.167 nan 8.380 nan 0.000 0.429 11 S N 0.512 116.252 115.700 0.067 0.000 2.402 11 S HA 0.051 4.521 4.470 -0.000 0.000 0.229 11 S C 1.926 176.598 174.600 0.119 0.000 1.021 11 S CA 0.410 58.654 58.200 0.075 0.000 0.974 11 S CB -0.160 63.078 63.200 0.063 0.000 0.800 11 S HN 0.224 nan 8.310 nan 0.000 0.484 12 I N 1.145 121.807 120.570 0.155 0.000 2.286 12 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 12 I C 2.047 178.388 176.117 0.373 0.000 1.115 12 I CA 1.132 62.591 61.300 0.265 0.000 1.392 12 I CB -0.333 37.803 38.000 0.227 0.000 1.065 12 I HN 0.345 nan 8.210 nan 0.000 0.418 13 I N 0.597 121.302 120.570 0.225 0.000 2.252 13 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 13 I C 2.247 178.303 176.117 -0.102 0.000 1.102 13 I CA 1.649 62.941 61.300 -0.013 0.000 1.385 13 I CB -0.443 37.444 38.000 -0.189 0.000 1.064 13 I HN 0.243 nan 8.210 nan 0.000 0.414 14 D N 0.713 121.128 120.400 0.024 0.000 2.144 14 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 14 D C 2.163 178.494 176.300 0.051 0.000 0.984 14 D CA 1.078 55.110 54.000 0.053 0.000 0.834 14 D CB 0.118 40.950 40.800 0.054 0.000 0.955 14 D HN 0.061 nan 8.370 nan 0.000 0.465 15 V N 0.074 120.051 119.914 0.105 0.000 2.287 15 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 15 V C 2.120 178.258 176.094 0.073 0.000 1.053 15 V CA 1.982 64.370 62.300 0.147 0.000 1.027 15 V CB -0.908 31.066 31.823 0.253 0.000 0.646 15 V HN 0.335 nan 8.190 nan 0.000 0.447 16 Y N 0.896 121.059 120.300 -0.228 0.000 2.097 16 Y HA -0.322 4.228 4.550 -0.000 0.000 0.282 16 Y C 2.572 178.360 175.900 -0.186 0.000 1.152 16 Y CA 2.279 60.081 58.100 -0.496 0.000 1.136 16 Y CB -0.644 37.525 38.460 -0.485 0.000 0.975 16 Y HN 0.417 nan 8.280 nan 0.000 0.498 17 H N -0.419 118.576 119.070 -0.125 0.000 2.387 17 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 17 H C 2.183 177.319 175.328 -0.319 0.000 1.099 17 H CA 1.223 57.130 56.048 -0.236 0.000 1.315 17 H CB 0.001 29.675 29.762 -0.145 0.000 1.380 17 H HN 0.297 nan 8.280 nan 0.000 0.513 18 K N 0.186 120.477 120.400 -0.182 0.000 2.127 18 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 18 K C 1.259 177.488 176.600 -0.619 0.000 1.047 18 K CA 1.715 57.750 56.287 -0.420 0.000 0.927 18 K CB -0.049 32.116 32.500 -0.559 0.000 0.716 18 K HN 0.427 nan 8.250 nan 0.000 0.450 19 Y N -0.495 119.644 120.300 -0.268 0.000 2.479 19 Y HA -0.045 4.505 4.550 -0.000 0.000 0.283 19 Y C 2.648 178.378 175.900 -0.283 0.000 1.109 19 Y CA 0.709 58.657 58.100 -0.253 0.000 1.239 19 Y CB -0.025 38.274 38.460 -0.268 0.000 1.108 19 Y HN 0.075 nan 8.280 nan 0.000 0.548 20 S N 0.024 115.515 115.700 -0.348 0.000 2.447 20 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 20 S C 1.573 176.126 174.600 -0.079 0.000 1.006 20 S CA 0.870 58.892 58.200 -0.297 0.000 0.957 20 S CB -0.662 62.219 63.200 -0.533 0.000 0.773 20 S HN 0.482 nan 8.310 nan 0.000 0.507 21 L N 0.576 121.677 121.223 -0.204 0.000 2.599 21 L HA 0.296 4.636 4.340 -0.000 0.000 0.230 21 L C 1.972 178.772 176.870 -0.116 0.000 1.141 21 L CA 0.123 54.764 54.840 -0.332 0.000 0.877 21 L CB -0.346 41.402 42.059 -0.519 0.000 1.009 21 L HN 0.327 nan 8.230 nan 0.000 0.447 22 I N 0.188 120.745 120.570 -0.022 0.000 2.226 22 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 22 I C 1.044 177.241 176.117 0.134 0.000 1.100 22 I CA 1.387 62.707 61.300 0.033 0.000 1.374 22 I CB -0.035 37.996 38.000 0.051 0.000 1.057 22 I HN 0.310 nan 8.210 nan 0.000 0.413 23 K N -0.913 119.631 120.400 0.241 0.000 2.617 23 K HA 0.552 4.872 4.320 -0.000 0.000 0.293 23 K C 0.089 176.875 176.600 0.311 0.000 1.034 23 K CA -0.353 56.078 56.287 0.239 0.000 0.884 23 K CB 1.022 33.596 32.500 0.122 0.000 1.541 23 K HN 0.070 nan 8.250 nan 0.000 0.409 24 G N 1.326 110.208 108.800 0.137 0.000 2.574 24 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.286 24 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.286 24 G C -0.680 174.245 174.900 0.041 0.000 1.212 24 G CA 0.329 45.492 45.100 0.105 0.000 0.979 24 G HN 0.943 nan 8.290 nan 0.000 0.557 25 N N 1.077 119.901 118.700 0.208 0.000 2.497 25 N HA 0.257 4.997 4.740 -0.000 0.000 0.268 25 N C 0.992 176.606 175.510 0.173 0.000 1.171 25 N CA -0.231 52.875 53.050 0.093 0.000 0.948 25 N CB 0.154 38.760 38.487 0.197 0.000 1.069 25 N HN 0.281 nan 8.380 nan 0.000 0.460 26 F N 1.899 121.894 119.950 0.075 0.000 2.802 26 F HA 0.048 4.575 4.527 -0.000 0.000 0.300 26 F C 1.378 177.030 175.800 -0.246 0.000 1.168 26 F CA 0.284 58.217 58.000 -0.112 0.000 1.433 26 F CB -0.280 38.597 39.000 -0.204 0.000 1.115 26 F HN 0.584 nan 8.300 nan 0.000 0.582 27 H N -1.042 118.191 119.070 0.272 0.000 2.486 27 H HA 0.647 5.203 4.556 -0.000 0.000 0.284 27 H C 0.179 175.657 175.328 0.251 0.000 1.103 27 H CA 0.154 56.376 56.048 0.291 0.000 1.089 27 H CB 0.278 30.164 29.762 0.205 0.000 1.603 27 H HN 0.054 nan 8.280 nan 0.000 0.557 28 A N 0.999 123.922 122.820 0.172 0.000 2.449 28 A HA 0.548 4.868 4.320 -0.000 0.000 0.302 28 A C -0.824 176.580 177.584 -0.300 0.000 1.048 28 A CA -0.521 51.471 52.037 -0.076 0.000 0.708 28 A CB 1.897 20.713 19.000 -0.306 0.000 1.274 28 A HN 0.056 nan 8.150 nan 0.000 0.410 29 V N 3.056 122.817 119.914 -0.255 0.000 2.409 29 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 29 V C -0.884 175.133 176.094 -0.128 0.000 1.020 29 V CA -0.322 61.858 62.300 -0.200 0.000 0.848 29 V CB 0.728 32.506 31.823 -0.075 0.000 0.990 29 V HN 0.818 nan 8.190 nan 0.000 0.430 30 Y N 2.646 123.067 120.300 0.202 0.000 2.408 30 Y HA 0.395 4.945 4.550 -0.000 0.000 0.324 30 Y C 1.652 177.612 175.900 0.100 0.000 1.302 30 Y CA -0.584 57.631 58.100 0.192 0.000 1.384 30 Y CB 0.484 38.991 38.460 0.078 0.000 1.367 30 Y HN 0.501 nan 8.280 nan 0.000 0.525 31 R N 0.603 121.027 120.500 -0.126 0.000 2.091 31 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 31 R C 1.339 177.575 176.300 -0.107 0.000 1.136 31 R CA 2.257 58.035 56.100 -0.537 0.000 0.959 31 R CB -0.396 29.362 30.300 -0.904 0.000 0.856 31 R HN 0.951 nan 8.270 nan 0.000 0.437 32 D N 0.159 120.544 120.400 -0.024 0.000 2.117 32 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 32 D C 1.142 177.484 176.300 0.070 0.000 0.982 32 D CA 1.186 55.199 54.000 0.022 0.000 0.828 32 D CB -0.677 40.134 40.800 0.019 0.000 0.967 32 D HN 0.236 nan 8.370 nan 0.000 0.464 33 D N 0.496 120.969 120.400 0.123 0.000 2.123 33 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 33 D C 2.219 178.555 176.300 0.060 0.000 0.992 33 D CA 0.518 54.600 54.000 0.137 0.000 0.833 33 D CB -0.335 40.567 40.800 0.170 0.000 0.954 33 D HN 0.203 nan 8.370 nan 0.000 0.455 34 L N 1.220 122.495 121.223 0.086 0.000 2.083 34 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 34 L C 2.168 179.035 176.870 -0.004 0.000 1.083 34 L CA 1.681 56.555 54.840 0.056 0.000 0.752 34 L CB -0.359 41.852 42.059 0.253 0.000 0.899 34 L HN -0.139 nan 8.230 nan 0.000 0.433 35 K N -0.543 119.876 120.400 0.032 0.000 2.057 35 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 35 K C 2.152 178.741 176.600 -0.017 0.000 1.049 35 K CA 1.624 57.924 56.287 0.021 0.000 0.931 35 K CB -0.051 32.468 32.500 0.031 0.000 0.714 35 K HN 0.288 nan 8.250 nan 0.000 0.440 36 K N 0.704 121.099 120.400 -0.007 0.000 2.057 36 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 36 K C 2.196 178.719 176.600 -0.128 0.000 1.049 36 K CA 1.323 57.619 56.287 0.016 0.000 0.931 36 K CB -0.200 32.383 32.500 0.138 0.000 0.714 36 K HN 0.208 nan 8.250 nan 0.000 0.440 37 L N 1.286 122.254 121.223 -0.425 0.000 2.012 37 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 37 L C 2.098 178.732 176.870 -0.394 0.000 1.073 37 L CA 1.353 55.658 54.840 -0.891 0.000 0.748 37 L CB -0.154 41.352 42.059 -0.922 0.000 0.891 37 L HN 0.163 nan 8.230 nan 0.000 0.431 38 L N -0.427 120.651 121.223 -0.242 0.000 2.056 38 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 38 L C 2.540 179.344 176.870 -0.110 0.000 1.078 38 L CA 1.487 56.221 54.840 -0.178 0.000 0.749 38 L CB -0.631 41.348 42.059 -0.134 0.000 0.901 38 L HN 0.301 nan 8.230 nan 0.000 0.433 39 E N -0.569 119.590 120.200 -0.068 0.000 2.118 39 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 39 E C 1.964 178.552 176.600 -0.022 0.000 0.992 39 E CA 1.818 58.201 56.400 -0.029 0.000 0.804 39 E CB -0.077 29.623 29.700 -0.001 0.000 0.741 39 E HN 0.463 nan 8.360 nan 0.000 0.458 40 T N 0.173 114.716 114.554 -0.019 0.000 3.040 40 T HA 0.023 4.373 4.350 -0.000 0.000 0.252 40 T C 1.332 176.042 174.700 0.017 0.000 1.064 40 T CA 0.482 62.600 62.100 0.030 0.000 1.110 40 T CB 0.244 69.187 68.868 0.124 0.000 0.921 40 T HN 0.042 nan 8.240 nan 0.000 0.480 41 E N 1.405 121.586 120.200 -0.032 0.000 2.447 41 E HA 0.164 4.514 4.350 -0.000 0.000 0.204 41 E C 0.791 177.351 176.600 -0.066 0.000 0.977 41 E CA 0.129 56.515 56.400 -0.024 0.000 0.950 41 E CB 0.606 30.295 29.700 -0.018 0.000 0.975 41 E HN 0.475 nan 8.360 nan 0.000 0.496 42 S N 1.463 117.096 115.700 -0.111 0.000 2.568 42 S HA 0.621 5.091 4.470 -0.000 0.000 0.302 42 S C -2.683 171.809 174.600 -0.180 0.000 1.082 42 S CA -1.546 56.556 58.200 -0.163 0.000 1.009 42 S CB 2.608 65.674 63.200 -0.225 0.000 1.069 42 S HN -0.235 nan 8.310 nan 0.000 0.500 43 P HA 0.227 nan 4.420 nan 0.000 0.276 43 P C 0.249 177.358 177.300 -0.318 0.000 1.261 43 P CA -0.251 62.663 63.100 -0.310 0.000 0.800 43 P CB 0.713 32.129 31.700 -0.474 0.000 1.066 44 Q N 0.977 120.680 119.800 -0.161 0.000 2.224 44 Q HA -0.198 4.142 4.340 -0.000 0.000 0.203 44 Q C 1.900 177.902 176.000 0.002 0.000 0.970 44 Q CA 1.873 57.650 55.803 -0.044 0.000 0.865 44 Q CB -1.228 27.527 28.738 0.028 0.000 0.922 44 Q HN 0.587 nan 8.270 nan 0.000 0.445 45 Y N -2.152 118.185 120.300 0.062 0.000 2.509 45 Y HA 0.072 4.622 4.550 -0.000 0.000 0.293 45 Y C 1.386 177.358 175.900 0.121 0.000 1.133 45 Y CA 0.297 58.441 58.100 0.072 0.000 1.283 45 Y CB -0.211 38.282 38.460 0.054 0.000 1.001 45 Y HN 0.065 nan 8.280 nan 0.000 0.555 46 I N 0.857 121.342 120.570 -0.140 0.000 2.385 46 I HA -0.047 4.123 4.170 -0.000 0.000 0.244 46 I C 2.378 178.654 176.117 0.266 0.000 1.089 46 I CA 0.747 62.114 61.300 0.111 0.000 1.410 46 I CB -1.000 36.924 38.000 -0.126 0.000 1.117 46 I HN 0.210 nan 8.210 nan 0.000 0.429 47 R N 1.536 122.083 120.500 0.079 0.000 2.139 47 R HA -0.202 4.138 4.340 -0.000 0.000 0.243 47 R C 2.086 178.486 176.300 0.166 0.000 1.145 47 R CA 1.550 57.721 56.100 0.118 0.000 0.976 47 R CB -0.329 29.989 30.300 0.029 0.000 0.866 47 R HN 0.498 nan 8.270 nan 0.000 0.449 48 K N 0.936 121.419 120.400 0.137 0.000 2.362 48 K HA -0.141 4.179 4.320 -0.000 0.000 0.200 48 K C 1.831 178.482 176.600 0.085 0.000 1.046 48 K CA 1.394 57.742 56.287 0.101 0.000 0.952 48 K CB -0.014 32.539 32.500 0.089 0.000 0.753 48 K HN -0.016 nan 8.250 nan 0.000 0.466 49 K N 1.162 121.625 120.400 0.105 0.000 2.209 49 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 49 K C 0.199 176.793 176.600 -0.009 0.000 1.048 49 K CA 1.062 57.325 56.287 -0.040 0.000 0.940 49 K CB -0.159 32.156 32.500 -0.307 0.000 0.729 49 K HN 0.415 nan 8.250 nan 0.000 0.451 50 G N -1.370 107.506 108.800 0.127 0.000 2.911 50 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.686 50 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.686 50 G C 0.322 175.355 174.900 0.222 0.000 1.136 50 G CA -0.325 44.853 45.100 0.130 0.000 0.764 50 G HN 0.293 nan 8.290 nan 0.000 0.626 51 A N 1.119 124.064 122.820 0.208 0.000 1.933 51 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 51 A C 2.049 179.789 177.584 0.260 0.000 1.175 51 A CA 2.533 54.718 52.037 0.247 0.000 0.628 51 A CB -0.263 18.825 19.000 0.146 0.000 0.814 51 A HN 0.734 nan 8.150 nan 0.000 0.444 52 D N -0.291 120.211 120.400 0.170 0.000 2.117 52 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 52 D C 2.117 178.533 176.300 0.193 0.000 0.982 52 D CA 1.375 55.474 54.000 0.166 0.000 0.828 52 D CB -0.413 40.439 40.800 0.086 0.000 0.967 52 D HN 0.224 nan 8.370 nan 0.000 0.464 53 V N -0.047 119.934 119.914 0.113 0.000 2.287 53 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 53 V C 2.174 178.293 176.094 0.042 0.000 1.053 53 V CA 1.423 63.736 62.300 0.022 0.000 1.027 53 V CB -0.727 31.038 31.823 -0.097 0.000 0.646 53 V HN 0.281 nan 8.190 nan 0.000 0.447 54 W N -0.955 120.394 121.300 0.082 0.000 2.358 54 W HA -0.184 4.476 4.660 -0.000 0.000 0.303 54 W C 2.398 178.968 176.519 0.085 0.000 1.208 54 W CA 1.295 58.680 57.345 0.066 0.000 1.274 54 W CB -0.414 29.084 29.460 0.063 0.000 1.138 54 W HN 0.226 nan 8.180 nan 0.000 0.515 55 F N 1.369 121.477 119.950 0.263 0.000 2.134 55 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 55 F C 2.468 178.347 175.800 0.131 0.000 1.097 55 F CA 2.089 60.194 58.000 0.175 0.000 1.264 55 F CB -0.470 38.609 39.000 0.132 0.000 1.001 55 F HN -0.288 nan 8.300 nan 0.000 0.479 56 K N 0.339 120.888 120.400 0.247 0.000 2.097 56 K HA -0.247 4.073 4.320 -0.000 0.000 0.205 56 K C 2.193 178.811 176.600 0.029 0.000 1.050 56 K CA 1.716 58.080 56.287 0.129 0.000 0.938 56 K CB -0.320 32.252 32.500 0.120 0.000 0.718 56 K HN 0.433 nan 8.250 nan 0.000 0.442 57 E N 0.455 120.677 120.200 0.036 0.000 2.110 57 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 57 E C 1.897 178.510 176.600 0.021 0.000 0.988 57 E CA 0.971 57.381 56.400 0.016 0.000 0.804 57 E CB 0.054 29.747 29.700 -0.011 0.000 0.745 57 E HN 0.334 nan 8.360 nan 0.000 0.458 58 L N 0.427 121.660 121.223 0.016 0.000 2.209 58 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 58 L C 1.143 177.916 176.870 -0.160 0.000 1.094 58 L CA 0.178 54.990 54.840 -0.045 0.000 0.790 58 L CB 0.018 42.060 42.059 -0.028 0.000 0.932 58 L HN 0.044 nan 8.230 nan 0.000 0.447 59 D N 0.875 121.105 120.400 -0.283 0.000 2.545 59 D HA 0.030 4.670 4.640 -0.000 0.000 0.227 59 D C 1.304 177.540 176.300 -0.108 0.000 1.150 59 D CA 0.048 53.882 54.000 -0.277 0.000 1.046 59 D CB 0.340 40.876 40.800 -0.440 0.000 1.098 59 D HN -0.032 nan 8.370 nan 0.000 0.502 60 I N 2.228 122.754 120.570 -0.072 0.000 2.286 60 I HA -0.210 3.959 4.170 -0.000 0.000 0.248 60 I C 1.728 177.835 176.117 -0.016 0.000 1.115 60 I CA 0.844 62.123 61.300 -0.036 0.000 1.392 60 I CB -0.883 37.099 38.000 -0.031 0.000 1.065 60 I HN 0.441 nan 8.210 nan 0.000 0.418 61 N N 0.748 119.442 118.700 -0.011 0.000 2.314 61 N HA -0.093 4.647 4.740 -0.000 0.000 0.200 61 N C 0.421 175.946 175.510 0.025 0.000 1.135 61 N CA 0.888 53.944 53.050 0.009 0.000 0.835 61 N CB -0.891 37.605 38.487 0.015 0.000 0.989 61 N HN 0.399 nan 8.380 nan 0.000 0.478 62 T N -1.336 113.233 114.554 0.025 0.000 3.558 62 T HA -0.253 4.097 4.350 -0.000 0.000 0.391 62 T C 0.036 174.789 174.700 0.088 0.000 0.766 62 T CA 1.134 63.270 62.100 0.060 0.000 1.951 62 T CB -2.209 66.695 68.868 0.059 0.000 1.743 62 T HN 0.585 nan 8.240 nan 0.000 0.688 63 D N -0.268 120.189 120.400 0.095 0.000 2.363 63 D HA 0.332 4.972 4.640 -0.000 0.000 0.214 63 D C 1.604 178.020 176.300 0.194 0.000 1.093 63 D CA 0.255 54.327 54.000 0.121 0.000 0.837 63 D CB -0.379 40.480 40.800 0.098 0.000 0.948 63 D HN 1.377 nan 8.370 nan 0.000 0.507 64 G N -0.480 108.482 108.800 0.270 0.000 2.147 64 G HA2 0.037 3.997 3.960 -0.000 0.000 0.244 64 G HA3 0.037 3.997 3.960 -0.000 0.000 0.244 64 G C 0.289 175.546 174.900 0.595 0.000 1.005 64 G CA 0.222 45.589 45.100 0.445 0.000 0.713 64 G HN 0.974 nan 8.290 nan 0.000 0.515 65 A N -1.626 121.425 122.820 0.386 0.000 2.593 65 A HA 0.863 5.183 4.320 -0.000 0.000 0.290 65 A C -0.683 176.901 177.584 0.002 0.000 1.126 65 A CA -0.134 52.054 52.037 0.252 0.000 0.695 65 A CB 1.769 20.757 19.000 -0.020 0.000 1.290 65 A HN 1.265 nan 8.150 nan 0.000 0.414 66 V N 3.069 122.983 119.914 -0.001 0.000 2.328 66 V HA 0.307 4.427 4.120 -0.000 0.000 0.278 66 V C 0.032 176.218 176.094 0.153 0.000 1.021 66 V CA -0.645 61.653 62.300 -0.002 0.000 0.838 66 V CB 0.694 32.538 31.823 0.036 0.000 0.999 66 V HN 1.016 nan 8.190 nan 0.000 0.447 67 N N 3.628 122.396 118.700 0.113 0.000 2.418 67 N HA 0.194 4.934 4.740 -0.000 0.000 0.283 67 N C 0.748 176.251 175.510 -0.011 0.000 1.267 67 N CA -0.609 52.539 53.050 0.163 0.000 0.975 67 N CB 0.416 38.975 38.487 0.120 0.000 1.167 67 N HN 0.338 nan 8.380 nan 0.000 0.581 68 F N 0.162 119.882 119.950 -0.385 0.000 2.146 68 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 68 F C 2.444 178.106 175.800 -0.231 0.000 1.096 68 F CA 1.844 59.414 58.000 -0.716 0.000 1.275 68 F CB -0.357 38.237 39.000 -0.677 0.000 1.008 68 F HN 0.716 nan 8.300 nan 0.000 0.480 69 Q N -0.111 119.599 119.800 -0.152 0.000 2.170 69 Q HA -0.227 4.113 4.340 -0.000 0.000 0.203 69 Q C 1.762 177.637 176.000 -0.207 0.000 0.976 69 Q CA 1.956 57.638 55.803 -0.201 0.000 0.858 69 Q CB -0.872 27.834 28.738 -0.055 0.000 0.907 69 Q HN 0.537 nan 8.270 nan 0.000 0.433 70 E N 0.500 120.624 120.200 -0.127 0.000 2.072 70 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 70 E C 1.667 178.205 176.600 -0.103 0.000 0.985 70 E CA 1.055 57.398 56.400 -0.095 0.000 0.801 70 E CB -0.259 29.408 29.700 -0.056 0.000 0.750 70 E HN 0.371 nan 8.360 nan 0.000 0.452 71 F N 1.587 121.372 119.950 -0.275 0.000 2.154 71 F HA -0.218 4.309 4.527 -0.000 0.000 0.301 71 F C 1.742 177.324 175.800 -0.364 0.000 1.087 71 F CA 1.292 59.122 58.000 -0.283 0.000 1.274 71 F CB -0.112 38.719 39.000 -0.282 0.000 1.009 71 F HN -0.056 nan 8.300 nan 0.000 0.485 72 L N -0.353 120.503 121.223 -0.611 0.000 2.275 72 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 72 L C 2.389 179.006 176.870 -0.422 0.000 1.119 72 L CA 0.714 55.172 54.840 -0.636 0.000 0.790 72 L CB -0.549 41.202 42.059 -0.514 0.000 0.919 72 L HN 0.218 nan 8.230 nan 0.000 0.443 73 I N -0.534 119.858 120.570 -0.298 0.000 2.179 73 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 73 I C 2.492 178.500 176.117 -0.180 0.000 1.088 73 I CA 1.074 62.272 61.300 -0.170 0.000 1.357 73 I CB -0.224 37.729 38.000 -0.078 0.000 1.051 73 I HN 0.223 nan 8.210 nan 0.000 0.409 74 L N 0.679 121.729 121.223 -0.288 0.000 2.013 74 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 74 L C 2.408 179.005 176.870 -0.455 0.000 1.073 74 L CA 1.861 56.440 54.840 -0.435 0.000 0.753 74 L CB -0.526 41.196 42.059 -0.561 0.000 0.890 74 L HN -0.004 nan 8.230 nan 0.000 0.432 75 V N -0.260 119.291 119.914 -0.605 0.000 2.343 75 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 75 V C 2.508 178.450 176.094 -0.254 0.000 1.051 75 V CA 2.197 64.207 62.300 -0.482 0.000 1.036 75 V CB -0.541 30.934 31.823 -0.580 0.000 0.654 75 V HN 0.447 nan 8.190 nan 0.000 0.451 76 I N -0.528 119.912 120.570 -0.216 0.000 2.179 76 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 76 I C 2.599 178.687 176.117 -0.047 0.000 1.088 76 I CA 1.657 62.889 61.300 -0.114 0.000 1.357 76 I CB -0.375 37.565 38.000 -0.099 0.000 1.051 76 I HN 0.244 nan 8.210 nan 0.000 0.409 77 K N 0.252 120.640 120.400 -0.020 0.000 2.057 77 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 77 K C 2.186 178.842 176.600 0.093 0.000 1.049 77 K CA 1.434 57.772 56.287 0.085 0.000 0.931 77 K CB -0.128 32.512 32.500 0.233 0.000 0.714 77 K HN 0.274 nan 8.250 nan 0.000 0.440 78 M N -0.154 119.449 119.600 0.005 0.000 2.117 78 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 78 M C 2.353 178.695 176.300 0.070 0.000 1.065 78 M CA 1.789 57.103 55.300 0.024 0.000 1.114 78 M CB -0.561 31.978 32.600 -0.102 0.000 1.361 78 M HN 0.325 nan 8.290 nan 0.000 0.408 79 G N -0.249 108.562 108.800 0.019 0.000 2.421 79 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 79 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 79 G C 1.469 176.422 174.900 0.089 0.000 1.171 79 G CA 0.850 45.974 45.100 0.041 0.000 0.775 79 G HN 0.305 nan 8.290 nan 0.000 0.543 80 V N 1.642 121.600 119.914 0.073 0.000 2.287 80 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 80 V C 3.348 179.527 176.094 0.142 0.000 1.053 80 V CA 2.141 64.501 62.300 0.100 0.000 1.027 80 V CB -0.926 30.936 31.823 0.066 0.000 0.646 80 V HN 0.487 nan 8.190 nan 0.000 0.447 81 A N -0.062 122.845 122.820 0.144 0.000 1.902 81 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 81 A C 2.421 180.062 177.584 0.096 0.000 1.181 81 A CA 2.141 54.259 52.037 0.134 0.000 0.623 81 A CB -0.827 18.335 19.000 0.271 0.000 0.818 81 A HN 0.588 nan 8.150 nan 0.000 0.443 82 A N -1.251 121.683 122.820 0.191 0.000 1.933 82 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 82 A C 2.129 179.781 177.584 0.115 0.000 1.175 82 A CA 1.749 53.892 52.037 0.176 0.000 0.628 82 A CB -0.902 18.211 19.000 0.187 0.000 0.814 82 A HN 0.796 nan 8.150 nan 0.000 0.444 83 H N -0.173 118.937 119.070 0.066 0.000 2.326 83 H HA -0.034 4.522 4.556 -0.000 0.000 0.301 83 H C 1.985 177.393 175.328 0.132 0.000 1.081 83 H CA 1.815 57.906 56.048 0.073 0.000 1.334 83 H CB -0.157 29.635 29.762 0.049 0.000 1.385 83 H HN 0.451 nan 8.280 nan 0.000 0.504 84 K N 0.416 120.830 120.400 0.022 0.000 2.044 84 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 84 K C 2.412 178.927 176.600 -0.143 0.000 1.049 84 K CA 1.595 57.845 56.287 -0.061 0.000 0.927 84 K CB 0.147 32.626 32.500 -0.035 0.000 0.713 84 K HN 0.222 nan 8.250 nan 0.000 0.443 85 K N 0.252 120.573 120.400 -0.132 0.000 2.057 85 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 85 K C 2.164 178.718 176.600 -0.076 0.000 1.049 85 K CA 1.652 57.852 56.287 -0.144 0.000 0.931 85 K CB -0.443 31.953 32.500 -0.174 0.000 0.714 85 K HN 0.231 nan 8.250 nan 0.000 0.440 86 S N 1.303 116.979 115.700 -0.040 0.000 2.500 86 S HA -0.117 4.353 4.470 -0.000 0.000 0.239 86 S C 0.889 175.511 174.600 0.036 0.000 0.989 86 S CA 0.412 58.606 58.200 -0.010 0.000 0.951 86 S CB -0.576 62.619 63.200 -0.009 0.000 0.759 86 S HN 0.429 nan 8.310 nan 0.000 0.523 87 H N 0.000 118.954 119.070 -0.194 0.000 2.539 87 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 87 H CA 0.000 55.963 56.048 -0.142 0.000 1.023 87 H CB 0.000 29.678 29.762 -0.140 0.000 1.292 87 H HN 0.000 nan 8.280 nan 0.000 0.496