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 1y7o_1_A DATA FIRST_RESID 2 DATA SEQUENCE IPVVIEXXXX XXXSYDIYSR LLKDRIIXLT GPVEDNXANS VIAQLLFLDA DATA SEQUENCE QDSTKDIYLY VNTPGGSVSA GLAIVDTXNF IKADVQTIVX GXAASXGTVI DATA SEQUENCE ASSGAKGKRF XLPNAEYXIH QPXXXXXXXX XXXXXXXAPE HLLKTRNTLE DATA SEQUENCE KILAENSGQS XEKVHADAER DNWXSAQETL EYGFIDEIXA NN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.105 176.117 -0.020 0.000 1.063 2 I CA 0.000 61.312 61.300 0.020 0.000 1.566 2 I CB 0.000 38.050 38.000 0.084 0.000 1.214 3 P HA 0.499 nan 4.420 nan 0.000 0.274 3 P C -0.929 176.340 177.300 -0.051 0.000 1.246 3 P CA -0.447 62.619 63.100 -0.057 0.000 0.795 3 P CB 1.078 32.731 31.700 -0.079 0.000 1.006 4 V N 0.926 120.824 119.914 -0.027 0.000 2.823 4 V HA 0.519 4.638 4.120 -0.000 0.000 0.312 4 V C -0.073 176.023 176.094 0.004 0.000 1.072 4 V CA -0.670 61.628 62.300 -0.003 0.000 0.937 4 V CB 2.314 34.140 31.823 0.005 0.000 1.013 4 V HN 0.540 nan 8.190 nan 0.000 0.430 5 V N 3.080 123.015 119.914 0.035 0.000 2.960 5 V HA 0.719 4.839 4.120 -0.000 0.000 0.315 5 V C -0.749 175.391 176.094 0.077 0.000 1.087 5 V CA -0.710 61.617 62.300 0.045 0.000 0.982 5 V CB 2.168 34.017 31.823 0.042 0.000 1.039 5 V HN 0.654 nan 8.190 nan 0.000 0.437 6 I N 2.349 122.953 120.570 0.057 0.000 2.509 6 I HA 0.666 4.835 4.170 -0.000 0.000 0.293 6 I C -0.404 175.753 176.117 0.067 0.000 1.020 6 I CA -0.442 60.888 61.300 0.049 0.000 1.088 6 I CB 2.141 40.151 38.000 0.015 0.000 1.267 6 I HN 0.796 nan 8.210 nan 0.000 0.430 16 Y N 2.443 122.740 120.300 -0.005 0.000 2.545 16 Y HA 0.510 5.060 4.550 -0.000 0.000 0.348 16 Y C 0.262 176.152 175.900 -0.016 0.000 1.002 16 Y CA -1.165 56.932 58.100 -0.004 0.000 1.039 16 Y CB 0.764 39.226 38.460 0.004 0.000 1.271 16 Y HN 0.759 nan 8.280 nan 0.000 0.467 17 D N 1.129 121.626 120.400 0.161 0.000 2.400 17 D HA -0.057 4.583 4.640 -0.000 0.000 0.238 17 D C 0.996 177.308 176.300 0.020 0.000 1.157 17 D CA -0.105 53.939 54.000 0.073 0.000 0.889 17 D CB 1.497 42.349 40.800 0.087 0.000 1.199 17 D HN 0.646 nan 8.370 nan 0.000 0.436 18 I N 1.938 122.427 120.570 -0.135 0.000 2.335 18 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 18 I C 1.445 177.409 176.117 -0.255 0.000 1.129 18 I CA 1.243 62.395 61.300 -0.246 0.000 1.402 18 I CB -0.369 37.399 38.000 -0.387 0.000 1.069 18 I HN 0.409 nan 8.210 nan 0.000 0.424 19 Y N -0.221 120.079 120.300 -0.000 0.000 2.263 19 Y HA -0.082 4.468 4.550 -0.000 0.000 0.292 19 Y C 2.765 178.666 175.900 0.001 0.000 1.130 19 Y CA 1.268 59.366 58.100 -0.003 0.000 1.179 19 Y CB -1.109 37.355 38.460 0.006 0.000 0.998 19 Y HN 0.087 nan 8.280 nan 0.000 0.532 20 S N -0.317 115.476 115.700 0.155 0.000 2.402 20 S HA -0.151 4.318 4.470 -0.000 0.000 0.229 20 S C 2.051 176.607 174.600 -0.072 0.000 1.021 20 S CA 1.052 59.315 58.200 0.105 0.000 0.974 20 S CB -0.163 63.162 63.200 0.208 0.000 0.800 20 S HN 0.237 nan 8.310 nan 0.000 0.484 21 R N 2.020 122.436 120.500 -0.139 0.000 2.066 21 R HA 0.130 4.470 4.340 -0.000 0.000 0.232 21 R C 1.997 178.186 176.300 -0.185 0.000 1.131 21 R CA 1.307 57.213 56.100 -0.324 0.000 0.955 21 R CB -1.057 29.121 30.300 -0.204 0.000 0.851 21 R HN 0.347 nan 8.270 nan 0.000 0.432 22 L N 0.368 121.546 121.223 -0.075 0.000 2.127 22 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 22 L C 2.241 179.136 176.870 0.042 0.000 1.089 22 L CA 1.115 55.950 54.840 -0.009 0.000 0.757 22 L CB -0.676 41.404 42.059 0.036 0.000 0.899 22 L HN 0.257 nan 8.230 nan 0.000 0.434 23 L N 0.320 121.574 121.223 0.052 0.000 2.083 23 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 23 L C 2.532 179.460 176.870 0.098 0.000 1.083 23 L CA 1.695 56.598 54.840 0.104 0.000 0.752 23 L CB -0.534 41.594 42.059 0.115 0.000 0.899 23 L HN 0.089 nan 8.230 nan 0.000 0.433 24 K N -0.696 119.702 120.400 -0.004 0.000 2.211 24 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 24 K C 0.370 176.982 176.600 0.021 0.000 1.047 24 K CA 1.581 57.858 56.287 -0.016 0.000 0.935 24 K CB -0.017 32.377 32.500 -0.176 0.000 0.728 24 K HN 0.383 nan 8.250 nan 0.000 0.452 25 D N 0.328 120.746 120.400 0.030 0.000 2.460 25 D HA 0.078 4.718 4.640 -0.000 0.000 0.229 25 D C -0.472 175.931 176.300 0.171 0.000 1.170 25 D CA 0.042 54.081 54.000 0.066 0.000 0.827 25 D CB 0.295 41.104 40.800 0.016 0.000 0.973 25 D HN 0.135 nan 8.370 nan 0.000 0.496 26 R N -0.380 120.221 120.500 0.169 0.000 3.770 26 R HA -0.184 4.156 4.340 -0.000 0.000 0.305 26 R C -0.358 176.122 176.300 0.299 0.000 1.184 26 R CA 0.445 56.665 56.100 0.200 0.000 0.823 26 R CB -2.394 27.999 30.300 0.154 0.000 1.285 26 R HN 0.298 nan 8.270 nan 0.000 0.499 27 I N 1.361 122.098 120.570 0.279 0.000 2.321 27 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 27 I C 0.875 177.139 176.117 0.245 0.000 0.998 27 I CA -0.576 60.917 61.300 0.322 0.000 1.227 27 I CB 1.085 39.253 38.000 0.281 0.000 1.368 27 I HN 0.032 nan 8.210 nan 0.000 0.466 31 T N 0.675 115.228 114.554 -0.002 0.000 2.896 31 T HA 0.946 5.296 4.350 -0.000 0.000 0.297 31 T C 0.178 174.871 174.700 -0.012 0.000 1.108 31 T CA -0.020 62.081 62.100 0.002 0.000 1.004 31 T CB 2.269 71.138 68.868 0.002 0.000 1.159 31 T HN 1.673 nan 8.240 nan 0.000 0.499 32 G N 1.880 110.680 108.800 -0.001 0.000 2.760 32 G HA2 0.042 4.001 3.960 -0.000 0.000 0.246 32 G HA3 0.042 4.001 3.960 -0.000 0.000 0.246 32 G C -3.052 171.845 174.900 -0.005 0.000 1.359 32 G CA -0.674 44.424 45.100 -0.004 0.000 0.861 32 G HN 0.865 nan 8.290 nan 0.000 0.541 33 P HA 0.361 nan 4.420 nan 0.000 0.265 33 P C 0.396 177.687 177.300 -0.015 0.000 1.193 33 P CA -0.309 62.784 63.100 -0.011 0.000 0.765 33 P CB 0.798 32.492 31.700 -0.009 0.000 0.823 34 V N 4.360 124.262 119.914 -0.020 0.000 2.479 34 V HA 0.114 4.234 4.120 -0.000 0.000 0.281 34 V C 0.738 176.821 176.094 -0.019 0.000 1.031 34 V CA 0.800 63.088 62.300 -0.021 0.000 1.038 34 V CB -0.669 31.137 31.823 -0.029 0.000 0.981 34 V HN 0.732 nan 8.190 nan 0.000 0.478 35 E N 2.328 122.519 120.200 -0.016 0.000 2.437 35 E HA 0.400 4.750 4.350 -0.000 0.000 0.280 35 E C -0.083 176.511 176.600 -0.011 0.000 1.044 35 E CA -0.810 55.582 56.400 -0.013 0.000 0.826 35 E CB 0.571 30.264 29.700 -0.013 0.000 1.358 35 E HN 0.149 nan 8.360 nan 0.000 0.459 36 D N 0.077 120.471 120.400 -0.009 0.000 2.116 36 D HA -0.115 4.525 4.640 -0.000 0.000 0.193 36 D C 0.180 176.475 176.300 -0.008 0.000 0.998 36 D CA 1.250 55.245 54.000 -0.008 0.000 0.836 36 D CB -0.155 40.641 40.800 -0.007 0.000 0.951 36 D HN 0.321 nan 8.370 nan 0.000 0.449 40 N N 0.538 119.239 118.700 0.002 0.000 2.188 40 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 40 N C 1.889 177.403 175.510 0.008 0.000 1.018 40 N CA 1.649 54.702 53.050 0.005 0.000 0.858 40 N CB 0.160 38.647 38.487 0.000 0.000 0.989 40 N HN 0.489 nan 8.380 nan 0.000 0.426 41 S N -0.034 115.667 115.700 0.001 0.000 2.371 41 S HA -0.028 4.441 4.470 -0.000 0.000 0.224 41 S C 2.058 176.666 174.600 0.014 0.000 1.029 41 S CA 0.708 58.908 58.200 -0.000 0.000 0.978 41 S CB -0.216 62.975 63.200 -0.015 0.000 0.833 41 S HN 0.134 nan 8.310 nan 0.000 0.466 42 V N 1.730 121.653 119.914 0.016 0.000 2.427 42 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 42 V C 2.249 178.372 176.094 0.049 0.000 1.051 42 V CA 1.809 64.128 62.300 0.032 0.000 1.048 42 V CB -0.531 31.307 31.823 0.026 0.000 0.666 42 V HN 0.511 nan 8.190 nan 0.000 0.456 43 I N 0.149 120.745 120.570 0.043 0.000 2.353 43 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 43 I C 2.613 178.773 176.117 0.071 0.000 1.119 43 I CA 1.189 62.522 61.300 0.055 0.000 1.417 43 I CB -0.517 37.508 38.000 0.041 0.000 1.078 43 I HN 0.262 nan 8.210 nan 0.000 0.421 44 A N 0.165 123.020 122.820 0.058 0.000 1.940 44 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 44 A C 2.261 179.914 177.584 0.116 0.000 1.176 44 A CA 1.741 53.819 52.037 0.068 0.000 0.631 44 A CB -0.561 18.456 19.000 0.028 0.000 0.814 44 A HN 0.468 nan 8.150 nan 0.000 0.446 45 Q N -0.736 119.129 119.800 0.108 0.000 2.083 45 Q HA -0.005 4.335 4.340 -0.000 0.000 0.198 45 Q C 2.119 178.242 176.000 0.206 0.000 0.969 45 Q CA 1.167 57.068 55.803 0.164 0.000 0.838 45 Q CB -0.236 28.570 28.738 0.114 0.000 0.900 45 Q HN 0.695 nan 8.270 nan 0.000 0.436 46 L N 0.338 121.642 121.223 0.135 0.000 1.994 46 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 46 L C 2.335 179.270 176.870 0.109 0.000 1.071 46 L CA 1.092 55.993 54.840 0.103 0.000 0.745 46 L CB -0.536 41.572 42.059 0.080 0.000 0.892 46 L HN 0.256 nan 8.230 nan 0.000 0.431 47 L N -1.097 120.206 121.223 0.134 0.000 2.081 47 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 47 L C 2.570 179.527 176.870 0.145 0.000 1.080 47 L CA 1.486 56.409 54.840 0.138 0.000 0.754 47 L CB -0.519 41.627 42.059 0.145 0.000 0.893 47 L HN 0.254 nan 8.230 nan 0.000 0.433 48 F N 0.415 120.388 119.950 0.040 0.000 2.098 48 F HA -0.142 4.385 4.527 -0.000 0.000 0.294 48 F C 2.216 178.033 175.800 0.029 0.000 1.107 48 F CA 1.315 59.337 58.000 0.035 0.000 1.234 48 F CB -0.324 38.699 39.000 0.038 0.000 1.002 48 F HN -0.177 nan 8.300 nan 0.000 0.472 49 L N 0.431 121.551 121.223 -0.172 0.000 2.043 49 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 49 L C 2.163 178.899 176.870 -0.223 0.000 1.075 49 L CA 2.106 56.783 54.840 -0.271 0.000 0.752 49 L CB -0.924 41.118 42.059 -0.029 0.000 0.891 49 L HN 0.302 nan 8.230 nan 0.000 0.432 50 D N -0.221 120.105 120.400 -0.123 0.000 2.149 50 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 50 D C 2.175 178.403 176.300 -0.119 0.000 0.972 50 D CA 1.086 55.023 54.000 -0.105 0.000 0.835 50 D CB 0.156 40.915 40.800 -0.068 0.000 0.966 50 D HN 0.226 nan 8.370 nan 0.000 0.476 51 A N 0.148 122.898 122.820 -0.116 0.000 1.940 51 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 51 A C 2.195 179.688 177.584 -0.153 0.000 1.176 51 A CA 1.367 53.342 52.037 -0.103 0.000 0.631 51 A CB -0.591 18.376 19.000 -0.056 0.000 0.814 51 A HN 0.283 nan 8.150 nan 0.000 0.446 52 Q N -1.108 118.531 119.800 -0.268 0.000 2.167 52 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 52 Q C -0.421 175.487 176.000 -0.153 0.000 0.970 52 Q CA 1.237 56.883 55.803 -0.261 0.000 0.855 52 Q CB 0.094 28.575 28.738 -0.428 0.000 0.911 52 Q HN 0.636 nan 8.270 nan 0.000 0.438 53 D N -1.668 118.649 120.400 -0.138 0.000 2.192 53 D HA 0.077 4.717 4.640 -0.000 0.000 0.200 53 D C -0.319 175.926 176.300 -0.092 0.000 1.281 53 D CA -0.005 53.938 54.000 -0.095 0.000 0.895 53 D CB 0.527 41.279 40.800 -0.079 0.000 1.643 53 D HN -0.274 nan 8.370 nan 0.000 0.510 54 S N 0.519 116.169 115.700 -0.084 0.000 2.447 54 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 54 S C 1.967 176.523 174.600 -0.073 0.000 1.006 54 S CA 1.686 59.834 58.200 -0.085 0.000 0.957 54 S CB 0.128 63.276 63.200 -0.087 0.000 0.773 54 S HN 0.714 nan 8.310 nan 0.000 0.507 55 T N -0.649 113.870 114.554 -0.059 0.000 3.067 55 T HA 0.161 4.511 4.350 -0.000 0.000 0.261 55 T C 0.565 175.241 174.700 -0.041 0.000 1.110 55 T CA 0.340 62.413 62.100 -0.045 0.000 1.113 55 T CB -0.036 68.812 68.868 -0.033 0.000 0.917 55 T HN 0.100 nan 8.240 nan 0.000 0.499 56 K N 1.881 122.253 120.400 -0.047 0.000 2.143 56 K HA 0.363 4.683 4.320 -0.000 0.000 0.272 56 K C -0.807 175.739 176.600 -0.089 0.000 1.001 56 K CA -0.755 55.507 56.287 -0.042 0.000 0.915 56 K CB 1.019 33.506 32.500 -0.023 0.000 1.047 56 K HN 0.199 nan 8.250 nan 0.000 0.458 57 D N 1.375 121.699 120.400 -0.127 0.000 2.371 57 D HA 0.261 4.901 4.640 -0.000 0.000 0.242 57 D C 0.019 176.051 176.300 -0.447 0.000 1.218 57 D CA 0.019 53.858 54.000 -0.268 0.000 0.945 57 D CB 0.687 41.301 40.800 -0.309 0.000 1.137 57 D HN 0.256 nan 8.370 nan 0.000 0.464 58 I N 0.609 120.883 120.570 -0.494 0.000 2.530 58 I HA 0.228 4.398 4.170 -0.000 0.000 0.297 58 I C -0.952 174.801 176.117 -0.607 0.000 1.011 58 I CA -0.846 60.197 61.300 -0.429 0.000 1.107 58 I CB 1.289 39.197 38.000 -0.154 0.000 1.285 58 I HN 0.176 nan 8.210 nan 0.000 0.436 59 Y N 6.202 126.515 120.300 0.021 0.000 2.402 59 Y HA 0.447 4.997 4.550 -0.000 0.000 0.332 59 Y C -0.381 175.520 175.900 0.001 0.000 0.960 59 Y CA -0.794 57.287 58.100 -0.032 0.000 1.228 59 Y CB 1.087 39.524 38.460 -0.039 0.000 1.120 59 Y HN 0.306 nan 8.280 nan 0.000 0.491 60 L N 5.109 126.362 121.223 0.050 0.000 2.259 60 L HA 0.437 4.777 4.340 -0.000 0.000 0.288 60 L C -1.279 175.609 176.870 0.029 0.000 1.051 60 L CA -0.713 54.175 54.840 0.080 0.000 0.824 60 L CB -0.347 41.745 42.059 0.054 0.000 1.206 60 L HN 0.426 nan 8.230 nan 0.000 0.429 61 Y N 3.902 124.266 120.300 0.106 0.000 2.335 61 Y HA 0.436 4.986 4.550 -0.000 0.000 0.331 61 Y C 0.157 176.101 175.900 0.073 0.000 1.094 61 Y CA -0.105 58.050 58.100 0.092 0.000 1.253 61 Y CB 1.170 39.678 38.460 0.080 0.000 1.203 61 Y HN 0.275 nan 8.280 nan 0.000 0.508 62 V N 4.386 124.417 119.914 0.196 0.000 2.407 62 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 62 V C -0.659 175.510 176.094 0.125 0.000 1.018 62 V CA -0.921 61.456 62.300 0.128 0.000 0.842 62 V CB 1.401 33.279 31.823 0.092 0.000 0.996 62 V HN 0.735 nan 8.190 nan 0.000 0.426 63 N N 2.856 121.614 118.700 0.096 0.000 2.609 63 N HA 0.460 5.200 4.740 -0.000 0.000 0.268 63 N C -1.099 174.440 175.510 0.048 0.000 1.106 63 N CA 0.037 53.134 53.050 0.079 0.000 0.823 63 N CB 2.008 40.542 38.487 0.080 0.000 1.263 63 N HN 0.724 nan 8.380 nan 0.000 0.533 64 T N 2.244 116.819 114.554 0.036 0.000 2.982 64 T HA 0.484 4.834 4.350 -0.000 0.000 0.321 64 T C -2.414 172.295 174.700 0.014 0.000 1.229 64 T CA -1.150 60.960 62.100 0.016 0.000 1.044 64 T CB 1.542 70.408 68.868 -0.003 0.000 1.184 64 T HN 0.190 nan 8.240 nan 0.000 0.477 65 P HA 0.338 nan 4.420 nan 0.000 0.249 65 P C 0.852 178.138 177.300 -0.024 0.000 1.229 65 P CA 0.924 64.041 63.100 0.028 0.000 0.788 65 P CB -0.243 31.483 31.700 0.044 0.000 1.072 66 G N -1.488 107.285 108.800 -0.044 0.000 2.500 66 G HA2 0.311 4.271 3.960 -0.000 0.000 0.209 66 G HA3 0.311 4.271 3.960 -0.000 0.000 0.209 66 G C -0.136 174.733 174.900 -0.052 0.000 1.283 66 G CA -0.222 44.836 45.100 -0.071 0.000 0.960 66 G HN 0.610 nan 8.290 nan 0.000 0.528 67 G N -1.596 107.168 108.800 -0.060 0.000 2.470 67 G HA2 0.558 4.518 3.960 -0.000 0.000 0.145 67 G HA3 0.558 4.518 3.960 -0.000 0.000 0.145 67 G C 0.430 175.303 174.900 -0.046 0.000 1.223 67 G CA 1.053 46.126 45.100 -0.044 0.000 1.058 67 G HN 2.419 nan 8.290 nan 0.000 0.469 68 S N -0.024 115.656 115.700 -0.033 0.000 2.546 68 S HA 0.289 4.759 4.470 -0.000 0.000 0.290 68 S C 1.650 176.229 174.600 -0.034 0.000 1.290 68 S CA 0.447 58.630 58.200 -0.029 0.000 1.069 68 S CB 1.149 64.338 63.200 -0.018 0.000 0.846 68 S HN 1.235 nan 8.310 nan 0.000 0.495 69 V N 5.068 124.960 119.914 -0.036 0.000 2.307 69 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 69 V C 2.739 178.819 176.094 -0.022 0.000 1.045 69 V CA 2.232 64.508 62.300 -0.040 0.000 1.024 69 V CB -1.236 30.558 31.823 -0.049 0.000 0.651 69 V HN 1.058 nan 8.190 nan 0.000 0.449 70 S N 1.244 116.940 115.700 -0.008 0.000 2.368 70 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 70 S C 2.130 176.726 174.600 -0.005 0.000 1.030 70 S CA 1.375 59.575 58.200 0.001 0.000 0.999 70 S CB -0.668 62.538 63.200 0.010 0.000 0.844 70 S HN 0.562 nan 8.310 nan 0.000 0.459 71 A N 2.007 124.822 122.820 -0.009 0.000 1.902 71 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 71 A C 2.405 179.983 177.584 -0.010 0.000 1.181 71 A CA 1.610 53.641 52.037 -0.009 0.000 0.623 71 A CB -1.711 17.282 19.000 -0.011 0.000 0.818 71 A HN 0.654 nan 8.150 nan 0.000 0.443 72 G N -0.727 108.063 108.800 -0.017 0.000 2.403 72 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.216 72 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.216 72 G C 1.267 176.160 174.900 -0.012 0.000 1.154 72 G CA 0.889 45.977 45.100 -0.020 0.000 0.784 72 G HN 0.333 nan 8.290 nan 0.000 0.538 73 L N 1.204 122.420 121.223 -0.012 0.000 2.275 73 L HA 0.210 4.550 4.340 -0.000 0.000 0.215 73 L C 3.027 179.898 176.870 0.003 0.000 1.119 73 L CA 1.089 55.926 54.840 -0.004 0.000 0.790 73 L CB -0.850 41.206 42.059 -0.005 0.000 0.919 73 L HN 0.298 nan 8.230 nan 0.000 0.443 74 A N -0.951 121.870 122.820 0.001 0.000 2.016 74 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 74 A C 2.272 179.865 177.584 0.015 0.000 1.162 74 A CA 0.956 52.995 52.037 0.003 0.000 0.662 74 A CB -0.330 18.669 19.000 -0.001 0.000 0.812 74 A HN 0.360 nan 8.150 nan 0.000 0.450 75 I N -0.687 119.892 120.570 0.014 0.000 2.277 75 I HA -0.150 4.020 4.170 -0.000 0.000 0.243 75 I C 2.296 178.432 176.117 0.031 0.000 1.094 75 I CA 0.802 62.116 61.300 0.024 0.000 1.393 75 I CB -0.355 37.655 38.000 0.016 0.000 1.078 75 I HN 0.120 nan 8.210 nan 0.000 0.417 76 V N 0.954 120.882 119.914 0.023 0.000 2.255 76 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 76 V C 2.085 178.207 176.094 0.046 0.000 1.051 76 V CA 2.142 64.460 62.300 0.030 0.000 1.018 76 V CB -0.721 31.114 31.823 0.020 0.000 0.641 76 V HN 0.386 nan 8.190 nan 0.000 0.445 77 D N -0.221 120.203 120.400 0.041 0.000 2.182 77 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 77 D C 1.350 177.711 176.300 0.102 0.000 0.986 77 D CA 1.039 55.072 54.000 0.056 0.000 0.847 77 D CB -0.339 40.474 40.800 0.022 0.000 0.942 77 D HN 0.448 nan 8.370 nan 0.000 0.467 81 F N 4.656 124.608 119.950 0.002 0.000 2.102 81 F HA 0.219 4.746 4.527 -0.001 0.000 0.298 81 F C 0.952 176.751 175.800 -0.002 0.000 1.105 81 F CA 0.476 58.477 58.000 0.002 0.000 1.239 81 F CB -0.227 38.776 39.000 0.004 0.000 0.991 81 F HN 0.040 nan 8.300 nan 0.000 0.474 82 I N 0.328 120.759 120.570 -0.232 0.000 2.752 82 I HA 0.018 4.188 4.170 -0.000 0.000 0.287 82 I C 1.169 177.135 176.117 -0.252 0.000 1.188 82 I CA -0.607 60.507 61.300 -0.311 0.000 1.427 82 I CB 0.558 38.505 38.000 -0.088 0.000 1.365 82 I HN 0.011 nan 8.210 nan 0.000 0.585 83 K N 4.728 124.972 120.400 -0.261 0.000 2.057 83 K HA 0.037 4.357 4.320 -0.000 0.000 0.207 83 K C 1.059 177.588 176.600 -0.119 0.000 1.049 83 K CA 1.199 57.379 56.287 -0.178 0.000 0.931 83 K CB -0.774 31.632 32.500 -0.157 0.000 0.714 83 K HN 0.877 nan 8.250 nan 0.000 0.440 84 A N 2.587 125.340 122.820 -0.112 0.000 2.565 84 A HA -0.020 4.300 4.320 -0.000 0.000 0.237 84 A C -0.485 177.048 177.584 -0.084 0.000 1.053 84 A CA -0.114 51.867 52.037 -0.094 0.000 0.755 84 A CB -0.071 18.871 19.000 -0.097 0.000 0.980 84 A HN 0.133 nan 8.150 nan 0.000 0.506 85 D N 1.052 121.403 120.400 -0.082 0.000 2.390 85 D HA 0.380 5.020 4.640 -0.000 0.000 0.249 85 D C -0.303 175.938 176.300 -0.098 0.000 1.144 85 D CA 0.319 54.276 54.000 -0.071 0.000 0.880 85 D CB 1.090 41.855 40.800 -0.058 0.000 1.182 85 D HN 0.165 nan 8.370 nan 0.000 0.451 86 V N 4.155 124.029 119.914 -0.067 0.000 2.333 86 V HA 0.162 4.282 4.120 -0.000 0.000 0.274 86 V C 0.344 176.416 176.094 -0.036 0.000 1.028 86 V CA -0.745 61.513 62.300 -0.070 0.000 0.851 86 V CB 0.854 32.661 31.823 -0.027 0.000 1.000 86 V HN 0.350 nan 8.190 nan 0.000 0.456 87 Q N 2.735 122.501 119.800 -0.057 0.000 2.259 87 Q HA 0.497 4.836 4.340 -0.000 0.000 0.249 87 Q C 0.167 176.209 176.000 0.070 0.000 0.914 87 Q CA -0.397 55.446 55.803 0.066 0.000 0.904 87 Q CB 1.510 30.342 28.738 0.157 0.000 1.213 87 Q HN 0.844 nan 8.270 nan 0.000 0.428 88 T N -0.805 113.824 114.554 0.125 0.000 2.797 88 T HA 0.674 5.024 4.350 -0.000 0.000 0.279 88 T C -0.338 174.445 174.700 0.139 0.000 0.991 88 T CA -0.751 61.406 62.100 0.094 0.000 0.979 88 T CB 0.545 69.470 68.868 0.095 0.000 0.943 88 T HN 0.338 nan 8.240 nan 0.000 0.444 89 I N 3.621 124.192 120.570 0.002 0.000 2.437 89 I HA 0.316 4.486 4.170 -0.000 0.000 0.279 89 I C 0.375 176.548 176.117 0.094 0.000 1.028 89 I CA -0.708 60.594 61.300 0.002 0.000 1.142 89 I CB 1.429 39.205 38.000 -0.374 0.000 1.266 89 I HN 0.522 nan 8.210 nan 0.000 0.461 95 A N 1.561 124.259 122.820 -0.203 0.000 2.498 95 A HA 1.084 5.404 4.320 -0.000 0.000 0.298 95 A C 0.334 177.758 177.584 -0.266 0.000 1.075 95 A CA 0.381 52.247 52.037 -0.284 0.000 0.714 95 A CB 0.853 19.743 19.000 -0.184 0.000 1.299 95 A HN 2.947 nan 8.150 nan 0.000 0.407 99 T N 0.117 114.440 114.554 -0.386 0.000 2.937 99 T HA 0.078 4.428 4.350 -0.000 0.000 0.260 99 T C 2.288 176.829 174.700 -0.264 0.000 1.051 99 T CA 1.583 63.370 62.100 -0.521 0.000 1.141 99 T CB -0.289 68.091 68.868 -0.814 0.000 0.879 99 T HN 0.098 nan 8.240 nan 0.000 0.459 100 V N 1.758 121.552 119.914 -0.201 0.000 2.295 100 V HA -0.098 4.022 4.120 -0.000 0.000 0.246 100 V C 2.649 178.719 176.094 -0.040 0.000 1.049 100 V CA 1.518 63.761 62.300 -0.095 0.000 1.024 100 V CB -0.755 31.021 31.823 -0.078 0.000 0.648 100 V HN 0.453 nan 8.190 nan 0.000 0.447 101 I N 0.458 120.998 120.570 -0.051 0.000 2.113 101 I HA -0.236 3.933 4.170 -0.000 0.000 0.238 101 I C 2.741 178.868 176.117 0.017 0.000 1.070 101 I CA 1.653 62.945 61.300 -0.013 0.000 1.332 101 I CB -0.679 37.310 38.000 -0.020 0.000 1.044 101 I HN 0.280 nan 8.210 nan 0.000 0.402 102 A N 0.572 123.402 122.820 0.017 0.000 1.908 102 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 102 A C 2.404 180.060 177.584 0.121 0.000 1.181 102 A CA 2.382 54.468 52.037 0.081 0.000 0.627 102 A CB -0.897 18.177 19.000 0.122 0.000 0.818 102 A HN 0.550 nan 8.150 nan 0.000 0.445 103 S N -1.295 114.488 115.700 0.139 0.000 2.561 103 S HA 0.060 4.530 4.470 -0.000 0.000 0.225 103 S C 1.356 176.043 174.600 0.145 0.000 0.977 103 S CA 1.000 59.320 58.200 0.200 0.000 0.926 103 S CB -0.252 63.132 63.200 0.307 0.000 0.769 103 S HN 0.300 nan 8.310 nan 0.000 0.533 104 S N 1.377 117.132 115.700 0.092 0.000 2.671 104 S HA 0.365 4.835 4.470 -0.000 0.000 0.220 104 S C 1.094 175.727 174.600 0.055 0.000 0.951 104 S CA -0.009 58.232 58.200 0.069 0.000 0.932 104 S CB -0.321 62.909 63.200 0.050 0.000 0.777 104 S HN 0.761 nan 8.310 nan 0.000 0.508 105 G N 1.130 109.965 108.800 0.058 0.000 2.636 105 G HA2 0.489 4.449 3.960 -0.000 0.000 0.246 105 G HA3 0.489 4.449 3.960 -0.000 0.000 0.246 105 G C 0.062 174.978 174.900 0.026 0.000 1.216 105 G CA -0.408 44.718 45.100 0.042 0.000 0.854 105 G HN 0.450 nan 8.290 nan 0.000 0.572 106 A N 0.739 123.567 122.820 0.013 0.000 2.561 106 A HA 0.251 4.571 4.320 -0.000 0.000 0.251 106 A C 0.773 178.352 177.584 -0.008 0.000 1.062 106 A CA 0.291 52.328 52.037 0.001 0.000 0.761 106 A CB -0.115 18.881 19.000 -0.006 0.000 0.986 106 A HN 0.591 nan 8.150 nan 0.000 0.510 107 K N 1.575 121.968 120.400 -0.011 0.000 2.484 107 K HA 0.347 4.667 4.320 -0.000 0.000 0.280 107 K C 1.337 177.909 176.600 -0.045 0.000 1.013 107 K CA 1.647 57.918 56.287 -0.026 0.000 1.029 107 K CB 0.239 32.728 32.500 -0.018 0.000 0.902 107 K HN 1.392 nan 8.250 nan 0.000 0.481 108 G N 2.893 111.643 108.800 -0.083 0.000 2.213 108 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.226 108 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.226 108 G C 0.152 174.945 174.900 -0.177 0.000 0.992 108 G CA 0.123 45.159 45.100 -0.106 0.000 0.632 108 G HN 0.558 nan 8.290 nan 0.000 0.511 109 K N 0.230 120.531 120.400 -0.165 0.000 2.972 109 K HA 0.358 4.678 4.320 -0.000 0.000 0.209 109 K C 0.134 176.645 176.600 -0.148 0.000 1.128 109 K CA -0.355 55.860 56.287 -0.120 0.000 1.024 109 K CB 0.875 33.431 32.500 0.094 0.000 0.754 109 K HN 0.214 nan 8.250 nan 0.000 0.454 110 R N 0.826 121.084 120.500 -0.403 0.000 2.388 110 R HA 0.396 4.736 4.340 -0.000 0.000 0.314 110 R C -0.921 175.195 176.300 -0.307 0.000 0.959 110 R CA -0.484 55.517 56.100 -0.165 0.000 0.851 110 R CB 0.702 30.967 30.300 -0.058 0.000 1.168 110 R HN -0.040 nan 8.270 nan 0.000 0.472 114 P HA -0.027 nan 4.420 nan 0.000 0.218 114 P C 0.583 177.919 177.300 0.059 0.000 1.149 114 P CA 1.113 64.252 63.100 0.064 0.000 0.817 114 P CB 0.210 31.941 31.700 0.052 0.000 0.785 115 N N -0.958 117.775 118.700 0.055 0.000 2.230 115 N HA 0.177 4.917 4.740 -0.000 0.000 0.202 115 N C 0.563 176.105 175.510 0.053 0.000 1.119 115 N CA -0.039 53.038 53.050 0.044 0.000 0.851 115 N CB 0.319 38.822 38.487 0.028 0.000 0.990 115 N HN 0.078 nan 8.380 nan 0.000 0.497 116 A N 1.040 123.909 122.820 0.082 0.000 2.366 116 A HA 0.233 4.553 4.320 -0.000 0.000 0.250 116 A C 0.432 178.099 177.584 0.138 0.000 1.099 116 A CA 0.199 52.302 52.037 0.110 0.000 0.794 116 A CB 0.652 19.740 19.000 0.147 0.000 1.056 116 A HN 0.152 nan 8.150 nan 0.000 0.499 117 E N -1.506 118.807 120.200 0.190 0.000 2.369 117 E HA 0.569 4.919 4.350 -0.000 0.000 0.270 117 E C -1.802 175.080 176.600 0.471 0.000 0.909 117 E CA -0.337 56.247 56.400 0.306 0.000 0.775 117 E CB 2.095 31.926 29.700 0.219 0.000 1.270 117 E HN 0.618 nan 8.360 nan 0.000 0.445 121 H N 4.220 123.123 119.070 -0.278 0.000 2.897 121 H HA 0.363 4.919 4.556 -0.001 0.000 0.347 121 H C -0.345 174.871 175.328 -0.187 0.000 1.068 121 H CA 1.248 57.170 56.048 -0.209 0.000 1.426 121 H CB 0.801 30.431 29.762 -0.221 0.000 1.410 121 H HN 0.214 nan 8.280 nan 0.000 0.597 122 Q N 6.030 125.417 119.800 -0.689 0.000 2.508 122 Q HA 0.291 4.631 4.340 -0.000 0.000 0.247 122 Q C -2.029 173.607 176.000 -0.608 0.000 1.047 122 Q CA -1.845 53.646 55.803 -0.519 0.000 0.783 122 Q CB 0.862 29.442 28.738 -0.262 0.000 1.172 122 Q HN 0.693 nan 8.270 nan 0.000 0.515 140 P HA -0.101 nan 4.420 nan 0.000 0.220 140 P C 0.885 178.206 177.300 0.036 0.000 1.152 140 P CA 1.296 64.416 63.100 0.034 0.000 0.812 140 P CB 0.288 32.002 31.700 0.023 0.000 0.792 141 E N -0.747 119.483 120.200 0.050 0.000 2.152 141 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 141 E C 2.211 178.854 176.600 0.072 0.000 0.983 141 E CA 0.647 57.074 56.400 0.046 0.000 0.818 141 E CB -0.817 28.908 29.700 0.042 0.000 0.758 141 E HN 0.513 nan 8.360 nan 0.000 0.467 142 H N 1.565 120.630 119.070 -0.007 0.000 2.357 142 H HA -0.017 4.539 4.556 -0.001 0.000 0.301 142 H C 2.251 177.573 175.328 -0.011 0.000 1.082 142 H CA 0.811 56.853 56.048 -0.009 0.000 1.342 142 H CB 0.127 29.883 29.762 -0.010 0.000 1.389 142 H HN 0.103 nan 8.280 nan 0.000 0.511 143 L N 0.619 121.782 121.223 -0.099 0.000 2.079 143 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 143 L C 2.790 179.575 176.870 -0.143 0.000 1.081 143 L CA 0.832 55.577 54.840 -0.158 0.000 0.752 143 L CB -0.360 41.665 42.059 -0.057 0.000 0.896 143 L HN 0.331 nan 8.230 nan 0.000 0.433 144 L N -0.497 120.677 121.223 -0.080 0.000 2.093 144 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 144 L C 2.770 179.593 176.870 -0.078 0.000 1.085 144 L CA 1.139 55.944 54.840 -0.058 0.000 0.755 144 L CB -0.493 41.550 42.059 -0.027 0.000 0.904 144 L HN 0.282 nan 8.230 nan 0.000 0.435 145 K N 0.107 120.454 120.400 -0.089 0.000 2.032 145 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 145 K C 2.015 178.547 176.600 -0.112 0.000 1.048 145 K CA 2.202 58.444 56.287 -0.075 0.000 0.927 145 K CB -0.112 32.376 32.500 -0.020 0.000 0.712 145 K HN 0.421 nan 8.250 nan 0.000 0.441 146 T N -1.111 113.314 114.554 -0.214 0.000 2.951 146 T HA -0.073 4.276 4.350 -0.000 0.000 0.268 146 T C 1.993 176.623 174.700 -0.116 0.000 1.073 146 T CA 0.737 62.726 62.100 -0.185 0.000 1.134 146 T CB -0.147 68.550 68.868 -0.284 0.000 0.884 146 T HN 0.248 nan 8.240 nan 0.000 0.479 147 R N 1.402 121.840 120.500 -0.102 0.000 2.092 147 R HA 0.006 4.345 4.340 -0.000 0.000 0.231 147 R C 2.289 178.570 176.300 -0.033 0.000 1.119 147 R CA 1.369 57.435 56.100 -0.058 0.000 0.970 147 R CB -0.342 29.941 30.300 -0.028 0.000 0.864 147 R HN 0.568 nan 8.270 nan 0.000 0.440 148 N N -0.943 117.729 118.700 -0.046 0.000 2.120 148 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 148 N C 1.450 176.948 175.510 -0.021 0.000 1.024 148 N CA 1.680 54.705 53.050 -0.041 0.000 0.852 148 N CB -0.090 38.366 38.487 -0.052 0.000 1.003 148 N HN 0.168 nan 8.380 nan 0.000 0.424 149 T N 1.782 116.319 114.554 -0.028 0.000 2.674 149 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 149 T C 2.041 176.737 174.700 -0.006 0.000 1.039 149 T CA 0.793 62.883 62.100 -0.015 0.000 1.150 149 T CB -0.226 68.628 68.868 -0.023 0.000 0.864 149 T HN 0.128 nan 8.240 nan 0.000 0.427 150 L N 0.587 121.799 121.223 -0.019 0.000 2.131 150 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 150 L C 2.621 179.499 176.870 0.013 0.000 1.092 150 L CA 1.407 56.236 54.840 -0.018 0.000 0.759 150 L CB -0.525 41.504 42.059 -0.050 0.000 0.903 150 L HN 0.353 nan 8.230 nan 0.000 0.435 151 E N -0.048 120.169 120.200 0.029 0.000 2.158 151 E HA -0.203 4.146 4.350 -0.000 0.000 0.191 151 E C 2.103 178.755 176.600 0.086 0.000 0.982 151 E CA 0.540 56.985 56.400 0.074 0.000 0.823 151 E CB 0.041 29.798 29.700 0.094 0.000 0.766 151 E HN 0.307 nan 8.360 nan 0.000 0.468 152 K N 1.056 121.488 120.400 0.053 0.000 2.209 152 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 152 K C 1.864 178.504 176.600 0.066 0.000 1.048 152 K CA 0.900 57.217 56.287 0.051 0.000 0.940 152 K CB 0.055 32.571 32.500 0.027 0.000 0.729 152 K HN 0.096 nan 8.250 nan 0.000 0.451 153 I N 0.766 121.376 120.570 0.066 0.000 2.333 153 I HA -0.219 3.951 4.170 -0.000 0.000 0.246 153 I C 2.062 178.261 176.117 0.136 0.000 1.106 153 I CA 0.588 61.934 61.300 0.077 0.000 1.411 153 I CB -0.033 37.996 38.000 0.049 0.000 1.082 153 I HN 0.088 nan 8.210 nan 0.000 0.420 154 L N 0.489 121.813 121.223 0.169 0.000 2.083 154 L HA -0.220 4.119 4.340 -0.000 0.000 0.209 154 L C 2.800 179.897 176.870 0.379 0.000 1.083 154 L CA 1.367 56.419 54.840 0.354 0.000 0.752 154 L CB -0.706 41.536 42.059 0.306 0.000 0.899 154 L HN 0.257 nan 8.230 nan 0.000 0.433 155 A N -0.169 122.783 122.820 0.219 0.000 1.858 155 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 155 A C 2.183 179.819 177.584 0.087 0.000 1.190 155 A CA 1.721 53.843 52.037 0.141 0.000 0.617 155 A CB -0.536 18.524 19.000 0.101 0.000 0.827 155 A HN 0.394 nan 8.150 nan 0.000 0.443 156 E N -0.226 120.024 120.200 0.083 0.000 2.070 156 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 156 E C 1.826 178.464 176.600 0.063 0.000 1.004 156 E CA 1.514 57.949 56.400 0.058 0.000 0.805 156 E CB -0.163 29.570 29.700 0.056 0.000 0.744 156 E HN 0.564 nan 8.360 nan 0.000 0.451 157 N N -0.300 118.471 118.700 0.117 0.000 2.244 157 N HA -0.102 4.637 4.740 -0.000 0.000 0.183 157 N C 1.747 177.306 175.510 0.082 0.000 1.016 157 N CA 1.402 54.533 53.050 0.136 0.000 0.866 157 N CB -0.085 38.543 38.487 0.234 0.000 0.980 157 N HN 0.124 nan 8.380 nan 0.000 0.430 158 S N -1.728 113.974 115.700 0.002 0.000 2.517 158 S HA 0.281 4.751 4.470 -0.000 0.000 0.214 158 S C 1.493 175.989 174.600 -0.173 0.000 0.991 158 S CA 0.458 58.513 58.200 -0.241 0.000 0.906 158 S CB 0.317 63.113 63.200 -0.674 0.000 0.789 158 S HN 0.356 nan 8.310 nan 0.000 0.513 159 G N 0.938 109.684 108.800 -0.090 0.000 2.159 159 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.256 159 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.256 159 G C -0.092 174.749 174.900 -0.098 0.000 0.977 159 G CA 0.260 45.310 45.100 -0.084 0.000 0.652 159 G HN 0.569 nan 8.290 nan 0.000 0.531 160 Q N 0.462 120.200 119.800 -0.104 0.000 2.193 160 Q HA 0.622 4.962 4.340 -0.000 0.000 0.246 160 Q C 0.936 176.920 176.000 -0.027 0.000 0.959 160 Q CA 0.124 55.864 55.803 -0.105 0.000 0.904 160 Q CB 1.632 30.269 28.738 -0.168 0.000 1.238 160 Q HN 0.677 nan 8.270 nan 0.000 0.469 164 K N 1.479 121.932 120.400 0.088 0.000 2.155 164 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 164 K C 1.628 178.335 176.600 0.179 0.000 1.052 164 K CA 1.476 57.815 56.287 0.087 0.000 0.948 164 K CB -0.104 32.400 32.500 0.007 0.000 0.728 164 K HN 0.085 nan 8.250 nan 0.000 0.448 165 V N 0.186 120.229 119.914 0.216 0.000 2.591 165 V HA -0.124 3.996 4.120 -0.000 0.000 0.249 165 V C 2.146 178.371 176.094 0.219 0.000 1.053 165 V CA 1.767 64.236 62.300 0.283 0.000 1.068 165 V CB -0.574 31.422 31.823 0.288 0.000 0.689 165 V HN 0.467 nan 8.190 nan 0.000 0.462 166 H N 1.193 120.324 119.070 0.101 0.000 2.357 166 H HA -0.031 4.526 4.556 0.001 0.000 0.301 166 H C 2.128 177.495 175.328 0.066 0.000 1.082 166 H CA 1.844 57.934 56.048 0.070 0.000 1.342 166 H CB -0.146 29.646 29.762 0.049 0.000 1.389 166 H HN 0.323 nan 8.280 nan 0.000 0.511 167 A N 0.353 123.155 122.820 -0.030 0.000 1.897 167 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 167 A C 2.102 179.660 177.584 -0.042 0.000 1.181 167 A CA 1.568 53.553 52.037 -0.087 0.000 0.620 167 A CB -0.330 18.672 19.000 0.003 0.000 0.821 167 A HN 0.536 nan 8.150 nan 0.000 0.443 168 D N 0.001 120.433 120.400 0.053 0.000 2.178 168 D HA -0.021 4.619 4.640 -0.000 0.000 0.202 168 D C 2.002 178.306 176.300 0.007 0.000 0.974 168 D CA 1.363 55.410 54.000 0.078 0.000 0.841 168 D CB -0.085 40.853 40.800 0.231 0.000 0.953 168 D HN 0.452 nan 8.370 nan 0.000 0.478 169 A N 0.658 123.482 122.820 0.007 0.000 2.132 169 A HA -0.062 4.258 4.320 -0.000 0.000 0.213 169 A C 1.996 179.581 177.584 0.002 0.000 1.154 169 A CA 0.435 52.481 52.037 0.016 0.000 0.753 169 A CB -0.114 18.923 19.000 0.063 0.000 0.826 169 A HN 0.107 nan 8.150 nan 0.000 0.469 170 E N 0.309 120.440 120.200 -0.115 0.000 2.106 170 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 170 E C 0.650 177.100 176.600 -0.250 0.000 0.984 170 E CA 0.344 56.632 56.400 -0.186 0.000 0.806 170 E CB 0.047 29.597 29.700 -0.250 0.000 0.750 170 E HN 0.583 nan 8.360 nan 0.000 0.458 171 R N 0.617 121.005 120.500 -0.188 0.000 2.577 171 R HA 0.143 4.483 4.340 -0.000 0.000 0.269 171 R C -0.222 175.932 176.300 -0.243 0.000 1.084 171 R CA -0.144 55.850 56.100 -0.176 0.000 1.163 171 R CB 0.532 30.778 30.300 -0.090 0.000 1.100 171 R HN 0.007 nan 8.270 nan 0.000 0.547 172 D N 1.412 121.691 120.400 -0.202 0.000 2.622 172 D HA 0.050 4.690 4.640 -0.000 0.000 0.262 172 D C -0.858 175.361 176.300 -0.135 0.000 1.189 172 D CA -0.034 53.838 54.000 -0.214 0.000 0.985 172 D CB 0.325 41.024 40.800 -0.168 0.000 0.994 172 D HN 0.286 nan 8.370 nan 0.000 0.513 173 N N 2.032 120.636 118.700 -0.160 0.000 2.621 173 N HA 0.114 4.854 4.740 -0.000 0.000 0.237 173 N C -0.546 174.921 175.510 -0.072 0.000 0.997 173 N CA -0.483 52.537 53.050 -0.050 0.000 0.918 173 N CB 0.496 38.971 38.487 -0.021 0.000 1.122 173 N HN 0.116 nan 8.380 nan 0.000 0.510 177 A N 0.684 123.550 122.820 0.077 0.000 1.902 177 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 177 A C 2.135 179.736 177.584 0.027 0.000 1.181 177 A CA 2.405 54.471 52.037 0.049 0.000 0.623 177 A CB -1.402 17.634 19.000 0.060 0.000 0.818 177 A HN 0.925 nan 8.150 nan 0.000 0.443 178 Q N 0.187 120.010 119.800 0.038 0.000 2.050 178 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 178 Q C 1.816 177.838 176.000 0.037 0.000 0.980 178 Q CA 2.309 58.131 55.803 0.031 0.000 0.840 178 Q CB -0.394 28.364 28.738 0.034 0.000 0.898 178 Q HN 0.759 nan 8.270 nan 0.000 0.424 179 E N -1.137 119.097 120.200 0.058 0.000 2.110 179 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 179 E C 1.842 178.500 176.600 0.096 0.000 0.988 179 E CA 1.557 58.009 56.400 0.086 0.000 0.804 179 E CB -0.028 29.738 29.700 0.110 0.000 0.745 179 E HN 0.393 nan 8.360 nan 0.000 0.458 180 T N 1.403 115.975 114.554 0.030 0.000 2.857 180 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 180 T C 1.783 176.467 174.700 -0.027 0.000 1.048 180 T CA 0.566 62.633 62.100 -0.056 0.000 1.139 180 T CB -0.130 68.536 68.868 -0.336 0.000 0.874 180 T HN 0.035 nan 8.240 nan 0.000 0.455 181 L N 1.510 122.719 121.223 -0.025 0.000 2.017 181 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 181 L C 2.262 179.120 176.870 -0.021 0.000 1.073 181 L CA 1.854 56.677 54.840 -0.028 0.000 0.745 181 L CB -0.674 41.373 42.059 -0.020 0.000 0.894 181 L HN 0.185 nan 8.230 nan 0.000 0.432 182 E N -1.741 118.461 120.200 0.004 0.000 2.077 182 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 182 E C 2.083 178.663 176.600 -0.034 0.000 0.989 182 E CA 1.594 57.987 56.400 -0.011 0.000 0.800 182 E CB -0.314 29.391 29.700 0.008 0.000 0.746 182 E HN 0.610 nan 8.360 nan 0.000 0.452 183 Y N -0.624 119.610 120.300 -0.111 0.000 2.293 183 Y HA -0.137 4.413 4.550 -0.001 0.000 0.291 183 Y C 1.554 177.237 175.900 -0.361 0.000 1.137 183 Y CA 1.494 59.478 58.100 -0.192 0.000 1.202 183 Y CB 0.461 38.844 38.460 -0.128 0.000 0.990 183 Y HN 0.158 nan 8.280 nan 0.000 0.537 184 G N -2.300 106.415 108.800 -0.142 0.000 2.192 184 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.193 184 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.193 184 G C 0.783 175.562 174.900 -0.202 0.000 0.999 184 G CA 0.088 45.058 45.100 -0.216 0.000 0.659 184 G HN 0.403 nan 8.290 nan 0.000 0.503 185 F N 1.189 121.147 119.950 0.014 0.000 2.456 185 F HA 0.380 4.906 4.527 -0.001 0.000 0.298 185 F C 1.684 177.426 175.800 -0.097 0.000 1.104 185 F CA 0.905 58.881 58.000 -0.041 0.000 1.435 185 F CB 0.164 39.084 39.000 -0.132 0.000 1.078 185 F HN 0.394 nan 8.300 nan 0.000 0.546 186 I N -4.087 116.489 120.570 0.011 0.000 3.067 186 I HA 0.409 4.579 4.170 -0.000 0.000 0.312 186 I C -0.094 175.966 176.117 -0.095 0.000 1.073 186 I CA -0.823 60.447 61.300 -0.050 0.000 1.016 186 I CB 1.746 39.703 38.000 -0.071 0.000 1.227 186 I HN -0.261 nan 8.210 nan 0.000 0.456 187 D N 0.382 120.678 120.400 -0.175 0.000 2.423 187 D HA 0.188 4.828 4.640 -0.000 0.000 0.212 187 D C -0.083 176.097 176.300 -0.199 0.000 1.060 187 D CA 0.743 54.624 54.000 -0.198 0.000 0.872 187 D CB 1.227 41.869 40.800 -0.263 0.000 1.012 187 D HN 0.604 nan 8.370 nan 0.000 0.503 188 E N 0.393 120.459 120.200 -0.223 0.000 2.363 188 E HA 0.326 4.676 4.350 -0.000 0.000 0.281 188 E C -0.998 175.622 176.600 0.033 0.000 0.953 188 E CA -0.411 55.932 56.400 -0.095 0.000 0.778 188 E CB 2.433 32.074 29.700 -0.098 0.000 1.220 188 E HN -0.127 nan 8.360 nan 0.000 0.431 192 N N 1.408 120.127 118.700 0.031 0.000 2.462 192 N HA 0.342 5.082 4.740 -0.000 0.000 0.242 192 N C -0.413 175.107 175.510 0.018 0.000 1.010 192 N CA 0.060 53.124 53.050 0.024 0.000 0.939 192 N CB 0.196 38.697 38.487 0.023 0.000 1.127 192 N HN 0.701 nan 8.380 nan 0.000 0.509 193 N N 0.000 118.708 118.700 0.014 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 193 N CA 0.000 53.055 53.050 0.009 0.000 0.885 193 N CB 0.000 38.490 38.487 0.005 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667