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 3e1m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG 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 0.000 176.095 176.300 -0.342 0.000 1.140 1 M CA 0.000 55.076 55.300 -0.374 0.000 0.988 1 M CB 0.000 32.347 32.600 -0.421 0.000 1.302 2 K N 2.621 122.914 120.400 -0.178 0.000 2.402 2 K HA 0.350 4.670 4.320 -0.000 0.000 0.285 2 K C 0.247 176.781 176.600 -0.110 0.000 1.054 2 K CA 0.429 56.640 56.287 -0.126 0.000 1.001 2 K CB 0.746 33.203 32.500 -0.071 0.000 0.946 2 K HN 0.804 nan 8.250 nan 0.000 0.473 3 G N 2.102 110.840 108.800 -0.103 0.000 2.537 3 G HA2 0.011 3.971 3.960 -0.000 0.000 0.297 3 G HA3 0.011 3.971 3.960 -0.000 0.000 0.297 3 G C -0.734 174.161 174.900 -0.009 0.000 1.310 3 G CA -0.459 44.609 45.100 -0.053 0.000 1.027 3 G HN 0.685 nan 8.290 nan 0.000 0.505 4 D N -0.880 119.537 120.400 0.027 0.000 2.308 4 D HA 0.107 4.747 4.640 -0.000 0.000 0.251 4 D C 1.369 177.710 176.300 0.068 0.000 1.127 4 D CA -0.168 53.868 54.000 0.060 0.000 0.876 4 D CB 1.231 42.090 40.800 0.098 0.000 1.176 4 D HN 0.169 nan 8.370 nan 0.000 0.446 5 T N 3.783 118.363 114.554 0.043 0.000 2.665 5 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 5 T C 1.763 176.463 174.700 -0.001 0.000 1.035 5 T CA 1.331 63.437 62.100 0.011 0.000 1.151 5 T CB -0.011 68.851 68.868 -0.010 0.000 0.862 5 T HN 0.490 nan 8.240 nan 0.000 0.438 6 K N 0.575 120.980 120.400 0.009 0.000 2.148 6 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 6 K C 2.159 178.774 176.600 0.025 0.000 1.050 6 K CA 0.638 56.857 56.287 -0.113 0.000 0.942 6 K CB -0.203 32.120 32.500 -0.295 0.000 0.724 6 K HN 0.137 nan 8.250 nan 0.000 0.446 7 V N 1.504 121.565 119.914 0.244 0.000 2.295 7 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 7 V C 2.180 178.378 176.094 0.173 0.000 1.049 7 V CA 1.834 64.312 62.300 0.296 0.000 1.024 7 V CB -0.348 31.621 31.823 0.242 0.000 0.648 7 V HN 0.327 nan 8.190 nan 0.000 0.447 8 I N 0.274 120.899 120.570 0.092 0.000 2.264 8 I HA -0.253 3.916 4.170 -0.000 0.000 0.248 8 I C 2.469 178.591 176.117 0.009 0.000 1.111 8 I CA 1.447 62.776 61.300 0.050 0.000 1.382 8 I CB -0.567 37.445 38.000 0.021 0.000 1.060 8 I HN 0.371 nan 8.210 nan 0.000 0.418 9 N N 0.249 118.923 118.700 -0.043 0.000 2.069 9 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 9 N C 1.930 177.357 175.510 -0.137 0.000 1.031 9 N CA 1.631 54.604 53.050 -0.129 0.000 0.852 9 N CB -0.293 38.049 38.487 -0.241 0.000 1.018 9 N HN 0.296 nan 8.380 nan 0.000 0.423 10 Y N 1.116 121.360 120.300 -0.093 0.000 2.145 10 Y HA -0.114 4.436 4.550 -0.000 0.000 0.286 10 Y C 2.211 178.032 175.900 -0.132 0.000 1.145 10 Y CA 0.648 58.689 58.100 -0.098 0.000 1.148 10 Y CB -0.660 37.765 38.460 -0.059 0.000 0.981 10 Y HN -0.020 nan 8.280 nan 0.000 0.507 11 L N 0.334 121.605 121.223 0.080 0.000 2.043 11 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 11 L C 2.100 178.856 176.870 -0.190 0.000 1.075 11 L CA 1.652 56.452 54.840 -0.066 0.000 0.752 11 L CB -1.293 40.815 42.059 0.082 0.000 0.891 11 L HN 0.279 nan 8.230 nan 0.000 0.432 12 N N -0.417 118.229 118.700 -0.090 0.000 2.142 12 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 12 N C 1.901 177.338 175.510 -0.121 0.000 1.023 12 N CA 1.155 54.150 53.050 -0.092 0.000 0.852 12 N CB -0.031 38.421 38.487 -0.058 0.000 0.998 12 N HN 0.402 nan 8.380 nan 0.000 0.424 13 K N 1.098 121.433 120.400 -0.110 0.000 2.057 13 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 13 K C 2.125 178.654 176.600 -0.120 0.000 1.049 13 K CA 0.778 57.012 56.287 -0.089 0.000 0.931 13 K CB -0.113 32.354 32.500 -0.056 0.000 0.714 13 K HN 0.060 nan 8.250 nan 0.000 0.440 14 L N 0.877 121.970 121.223 -0.216 0.000 2.017 14 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 14 L C 2.523 179.147 176.870 -0.411 0.000 1.073 14 L CA 0.628 55.258 54.840 -0.350 0.000 0.745 14 L CB -0.595 41.109 42.059 -0.591 0.000 0.894 14 L HN 0.284 nan 8.230 nan 0.000 0.432 15 L N 0.535 121.446 121.223 -0.520 0.000 2.043 15 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 15 L C 2.315 179.162 176.870 -0.039 0.000 1.075 15 L CA 2.233 56.971 54.840 -0.170 0.000 0.752 15 L CB -1.205 40.807 42.059 -0.078 0.000 0.891 15 L HN 0.156 nan 8.230 nan 0.000 0.432 16 G N -0.746 108.015 108.800 -0.066 0.000 2.418 16 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.217 16 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.217 16 G C 1.438 176.337 174.900 -0.003 0.000 1.158 16 G CA 0.827 45.910 45.100 -0.028 0.000 0.771 16 G HN 0.489 nan 8.290 nan 0.000 0.545 17 N N 0.834 119.532 118.700 -0.003 0.000 2.120 17 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 17 N C 2.136 177.694 175.510 0.079 0.000 1.024 17 N CA 1.067 54.137 53.050 0.034 0.000 0.852 17 N CB -0.267 38.247 38.487 0.046 0.000 1.003 17 N HN 0.253 nan 8.380 nan 0.000 0.424 18 E N 1.283 121.553 120.200 0.117 0.000 2.085 18 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 18 E C 2.037 178.709 176.600 0.121 0.000 0.994 18 E CA 0.619 57.129 56.400 0.183 0.000 0.801 18 E CB -0.370 29.493 29.700 0.271 0.000 0.743 18 E HN 0.478 nan 8.360 nan 0.000 0.453 19 L N -0.565 120.705 121.223 0.077 0.000 2.492 19 L HA 0.132 4.472 4.340 -0.000 0.000 0.223 19 L C 2.324 179.209 176.870 0.025 0.000 1.132 19 L CA 0.722 55.590 54.840 0.047 0.000 0.850 19 L CB -0.958 41.119 42.059 0.029 0.000 0.966 19 L HN -0.047 nan 8.230 nan 0.000 0.454 20 V N 1.167 121.093 119.914 0.021 0.000 2.379 20 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 20 V C 2.856 178.945 176.094 -0.008 0.000 1.044 20 V CA 1.735 64.033 62.300 -0.004 0.000 1.036 20 V CB -0.492 31.321 31.823 -0.016 0.000 0.664 20 V HN 0.429 nan 8.190 nan 0.000 0.453 21 A N 0.497 123.335 122.820 0.031 0.000 1.908 21 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 21 A C 2.202 179.878 177.584 0.154 0.000 1.181 21 A CA 2.340 54.408 52.037 0.052 0.000 0.627 21 A CB -0.790 18.322 19.000 0.186 0.000 0.818 21 A HN 0.646 nan 8.150 nan 0.000 0.445 22 I N -0.054 120.598 120.570 0.137 0.000 2.151 22 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 22 I C 2.314 178.500 176.117 0.115 0.000 1.080 22 I CA 1.948 63.319 61.300 0.117 0.000 1.339 22 I CB -0.598 37.425 38.000 0.038 0.000 1.039 22 I HN 0.487 nan 8.210 nan 0.000 0.409 23 N N -0.072 118.655 118.700 0.045 0.000 2.171 23 N HA -0.232 4.508 4.740 -0.000 0.000 0.184 23 N C 1.901 177.413 175.510 0.004 0.000 1.021 23 N CA 0.776 53.843 53.050 0.028 0.000 0.854 23 N CB -0.073 38.403 38.487 -0.019 0.000 0.994 23 N HN 0.415 nan 8.380 nan 0.000 0.426 24 Q N 0.128 119.872 119.800 -0.094 0.000 2.079 24 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 24 Q C 1.413 177.223 176.000 -0.318 0.000 0.974 24 Q CA 1.267 56.883 55.803 -0.310 0.000 0.840 24 Q CB -0.027 28.492 28.738 -0.364 0.000 0.898 24 Q HN 0.371 nan 8.270 nan 0.000 0.430 25 Y N -0.533 119.714 120.300 -0.088 0.000 2.242 25 Y HA -0.173 4.377 4.550 -0.000 0.000 0.291 25 Y C 1.862 177.785 175.900 0.037 0.000 1.137 25 Y CA 1.153 59.255 58.100 0.003 0.000 1.181 25 Y CB -0.423 38.040 38.460 0.004 0.000 0.989 25 Y HN 0.229 nan 8.280 nan 0.000 0.527 26 F N -0.619 119.394 119.950 0.104 0.000 2.113 26 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 26 F C 2.348 178.166 175.800 0.031 0.000 1.103 26 F CA 1.152 59.197 58.000 0.074 0.000 1.248 26 F CB -0.486 38.537 39.000 0.037 0.000 0.999 26 F HN -0.033 nan 8.300 nan 0.000 0.475 27 L N -0.425 120.883 121.223 0.141 0.000 1.989 27 L HA -0.313 4.027 4.340 -0.000 0.000 0.211 27 L C 2.455 179.263 176.870 -0.104 0.000 1.071 27 L CA 2.052 56.892 54.840 0.000 0.000 0.749 27 L CB -0.819 41.211 42.059 -0.048 0.000 0.890 27 L HN 0.266 nan 8.230 nan 0.000 0.431 28 H N -0.903 118.063 119.070 -0.173 0.000 2.319 28 H HA -0.228 4.328 4.556 -0.000 0.000 0.297 28 H C 2.258 177.286 175.328 -0.500 0.000 1.097 28 H CA 1.014 56.826 56.048 -0.394 0.000 1.285 28 H CB 0.002 29.647 29.762 -0.196 0.000 1.368 28 H HN 0.551 nan 8.280 nan 0.000 0.495 29 A N 1.287 124.086 122.820 -0.035 0.000 1.892 29 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 29 A C 2.240 179.754 177.584 -0.116 0.000 1.188 29 A CA 1.531 53.582 52.037 0.024 0.000 0.631 29 A CB -0.211 18.755 19.000 -0.056 0.000 0.822 29 A HN 0.286 nan 8.150 nan 0.000 0.447 30 R N -1.201 119.144 120.500 -0.259 0.000 2.240 30 R HA 0.174 4.514 4.340 -0.000 0.000 0.203 30 R C 1.950 178.076 176.300 -0.289 0.000 1.011 30 R CA 0.719 56.673 56.100 -0.242 0.000 1.007 30 R CB -0.455 29.713 30.300 -0.220 0.000 0.911 30 R HN 0.621 nan 8.270 nan 0.000 0.468 31 M N -0.452 118.886 119.600 -0.436 0.000 2.123 31 M HA -0.042 4.438 4.480 -0.000 0.000 0.263 31 M C 1.807 177.616 176.300 -0.818 0.000 1.069 31 M CA 1.801 56.638 55.300 -0.772 0.000 1.133 31 M CB -0.315 31.740 32.600 -0.908 0.000 1.356 31 M HN 0.010 nan 8.290 nan 0.000 0.415 32 F N 0.558 120.302 119.950 -0.343 0.000 2.126 32 F HA -0.301 4.226 4.527 -0.000 0.000 0.299 32 F C 2.580 178.358 175.800 -0.036 0.000 1.096 32 F CA 1.248 59.214 58.000 -0.056 0.000 1.255 32 F CB -0.416 38.623 39.000 0.065 0.000 0.997 32 F HN 0.135 nan 8.300 nan 0.000 0.479 33 K N 1.027 121.478 120.400 0.084 0.000 2.057 33 K HA -0.240 4.079 4.320 -0.000 0.000 0.207 33 K C 1.981 178.585 176.600 0.008 0.000 1.049 33 K CA 1.692 57.996 56.287 0.028 0.000 0.931 33 K CB -0.444 32.028 32.500 -0.047 0.000 0.714 33 K HN 0.121 nan 8.250 nan 0.000 0.440 34 N N -0.101 118.545 118.700 -0.089 0.000 2.069 34 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 34 N C 1.148 176.714 175.510 0.093 0.000 1.031 34 N CA 1.433 54.441 53.050 -0.070 0.000 0.852 34 N CB -0.150 38.212 38.487 -0.208 0.000 1.018 34 N HN 0.392 nan 8.380 nan 0.000 0.423 35 W N 0.462 121.809 121.300 0.078 0.000 2.848 35 W HA 0.187 4.847 4.660 -0.000 0.000 0.241 35 W C 1.562 178.121 176.519 0.067 0.000 1.289 35 W CA 1.029 58.423 57.345 0.082 0.000 1.396 35 W CB -1.195 28.341 29.460 0.127 0.000 1.138 35 W HN 0.367 nan 8.180 nan 0.000 0.677 36 G N -0.105 108.844 108.800 0.249 0.000 2.159 36 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.256 36 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.256 36 G C 0.049 175.025 174.900 0.128 0.000 0.977 36 G CA -0.181 45.008 45.100 0.148 0.000 0.652 36 G HN 0.045 nan 8.290 nan 0.000 0.531 37 L N 0.886 122.219 121.223 0.185 0.000 2.533 37 L HA 0.389 4.729 4.340 -0.000 0.000 0.239 37 L C 1.792 178.700 176.870 0.064 0.000 1.376 37 L CA 0.403 55.308 54.840 0.109 0.000 1.240 37 L CB 0.095 42.245 42.059 0.152 0.000 1.487 37 L HN 0.242 nan 8.230 nan 0.000 0.419 38 K N 0.256 120.679 120.400 0.039 0.000 2.144 38 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 38 K C 2.228 178.831 176.600 0.005 0.000 1.047 38 K CA 1.376 57.675 56.287 0.019 0.000 0.927 38 K CB 0.042 32.544 32.500 0.002 0.000 0.716 38 K HN 0.258 nan 8.250 nan 0.000 0.454 39 R N -0.131 120.360 120.500 -0.016 0.000 2.119 39 R HA -0.032 4.307 4.340 -0.000 0.000 0.222 39 R C 1.709 178.009 176.300 0.000 0.000 1.088 39 R CA 0.807 56.896 56.100 -0.019 0.000 0.984 39 R CB -0.106 30.170 30.300 -0.040 0.000 0.884 39 R HN 0.155 nan 8.270 nan 0.000 0.447 40 L N 1.280 122.480 121.223 -0.038 0.000 2.179 40 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 40 L C 2.029 178.969 176.870 0.118 0.000 1.096 40 L CA 1.558 56.356 54.840 -0.070 0.000 0.779 40 L CB -1.143 40.547 42.059 -0.614 0.000 0.922 40 L HN 0.225 nan 8.230 nan 0.000 0.443 41 N N -0.380 118.413 118.700 0.156 0.000 2.084 41 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 41 N C 1.481 177.049 175.510 0.097 0.000 1.030 41 N CA 1.682 54.837 53.050 0.175 0.000 0.849 41 N CB -0.025 38.516 38.487 0.090 0.000 1.012 41 N HN 0.196 nan 8.380 nan 0.000 0.423 42 D N -0.295 120.128 120.400 0.038 0.000 2.104 42 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 42 D C 2.012 178.333 176.300 0.035 0.000 0.994 42 D CA 0.971 54.989 54.000 0.030 0.000 0.830 42 D CB -0.534 40.258 40.800 -0.013 0.000 0.959 42 D HN 0.158 nan 8.370 nan 0.000 0.452 43 V N 0.372 120.257 119.914 -0.049 0.000 2.379 43 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 43 V C 2.376 178.325 176.094 -0.241 0.000 1.044 43 V CA 1.606 63.760 62.300 -0.243 0.000 1.036 43 V CB -0.232 31.292 31.823 -0.498 0.000 0.664 43 V HN 0.084 nan 8.190 nan 0.000 0.453 44 E N -0.807 119.355 120.200 -0.063 0.000 2.107 44 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 44 E C 2.030 178.616 176.600 -0.024 0.000 0.982 44 E CA 1.295 57.714 56.400 0.031 0.000 0.809 44 E CB -0.363 29.575 29.700 0.396 0.000 0.756 44 E HN 0.676 nan 8.360 nan 0.000 0.459 45 Y N 0.084 120.334 120.300 -0.084 0.000 2.165 45 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 45 Y C 2.287 178.130 175.900 -0.094 0.000 1.155 45 Y CA 2.498 60.532 58.100 -0.111 0.000 1.164 45 Y CB -0.660 37.733 38.460 -0.112 0.000 0.978 45 Y HN 0.320 nan 8.280 nan 0.000 0.513 46 H N -0.188 118.780 119.070 -0.170 0.000 2.421 46 H HA -0.111 4.445 4.556 -0.000 0.000 0.298 46 H C 1.863 176.950 175.328 -0.401 0.000 1.087 46 H CA 2.199 58.088 56.048 -0.265 0.000 1.330 46 H CB -0.091 29.567 29.762 -0.173 0.000 1.388 46 H HN 0.525 nan 8.280 nan 0.000 0.526 47 E N -0.501 119.358 120.200 -0.569 0.000 2.158 47 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 47 E C 2.319 178.423 176.600 -0.827 0.000 0.982 47 E CA 0.678 56.540 56.400 -0.897 0.000 0.823 47 E CB -0.025 28.909 29.700 -1.276 0.000 0.766 47 E HN 0.367 nan 8.360 nan 0.000 0.468 48 S N 0.765 116.121 115.700 -0.573 0.000 2.365 48 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 48 S C 1.949 176.362 174.600 -0.311 0.000 1.039 48 S CA 0.885 58.926 58.200 -0.265 0.000 1.033 48 S CB -0.063 63.120 63.200 -0.029 0.000 0.887 48 S HN 0.132 nan 8.310 nan 0.000 0.447 49 I N 1.910 122.199 120.570 -0.468 0.000 2.226 49 I HA -0.130 4.039 4.170 -0.000 0.000 0.245 49 I C 2.085 177.968 176.117 -0.390 0.000 1.100 49 I CA 1.379 62.435 61.300 -0.407 0.000 1.374 49 I CB -1.747 35.991 38.000 -0.436 0.000 1.057 49 I HN 0.245 nan 8.210 nan 0.000 0.413 50 D N 0.762 120.851 120.400 -0.518 0.000 2.092 50 D HA -0.190 4.449 4.640 -0.000 0.000 0.193 50 D C 2.125 178.092 176.300 -0.555 0.000 0.994 50 D CA 1.137 54.830 54.000 -0.511 0.000 0.828 50 D CB -0.060 40.489 40.800 -0.417 0.000 0.963 50 D HN 0.172 nan 8.370 nan 0.000 0.450 51 E N -0.267 119.722 120.200 -0.351 0.000 2.118 51 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 51 E C 2.172 178.731 176.600 -0.069 0.000 0.992 51 E CA 0.607 56.935 56.400 -0.120 0.000 0.804 51 E CB -0.278 29.445 29.700 0.038 0.000 0.741 51 E HN 0.428 nan 8.360 nan 0.000 0.458 52 M N 0.155 119.680 119.600 -0.125 0.000 2.117 52 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 52 M C 1.993 178.253 176.300 -0.068 0.000 1.065 52 M CA 1.386 56.640 55.300 -0.077 0.000 1.114 52 M CB -0.162 32.374 32.600 -0.107 0.000 1.361 52 M HN -0.035 nan 8.290 nan 0.000 0.408 53 K N -0.560 119.755 120.400 -0.143 0.000 2.063 53 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 53 K C 1.692 178.280 176.600 -0.020 0.000 1.048 53 K CA 1.558 57.781 56.287 -0.106 0.000 0.928 53 K CB -0.547 31.860 32.500 -0.154 0.000 0.713 53 K HN 0.587 nan 8.250 nan 0.000 0.442 54 H N 0.394 119.428 119.070 -0.061 0.000 2.290 54 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 54 H C 2.313 177.593 175.328 -0.080 0.000 1.087 54 H CA 0.839 56.822 56.048 -0.108 0.000 1.291 54 H CB -0.032 29.734 29.762 0.006 0.000 1.369 54 H HN 0.290 nan 8.280 nan 0.000 0.492 55 A N 1.050 123.994 122.820 0.207 0.000 1.883 55 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 55 A C 2.059 179.727 177.584 0.140 0.000 1.186 55 A CA 2.059 54.233 52.037 0.228 0.000 0.624 55 A CB -0.583 18.506 19.000 0.148 0.000 0.822 55 A HN 0.421 nan 8.150 nan 0.000 0.444 56 D N -0.650 119.786 120.400 0.060 0.000 2.116 56 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 56 D C 2.168 178.480 176.300 0.021 0.000 0.998 56 D CA 1.527 55.547 54.000 0.033 0.000 0.836 56 D CB -0.226 40.575 40.800 0.002 0.000 0.951 56 D HN 0.468 nan 8.370 nan 0.000 0.449 57 R N -1.238 119.240 120.500 -0.037 0.000 2.083 57 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 57 R C 2.513 178.778 176.300 -0.059 0.000 1.137 57 R CA 1.392 57.432 56.100 -0.099 0.000 0.951 57 R CB -0.487 29.692 30.300 -0.201 0.000 0.851 57 R HN 0.323 nan 8.270 nan 0.000 0.434 58 Y N 0.801 121.137 120.300 0.060 0.000 2.128 58 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 58 Y C 2.200 178.135 175.900 0.059 0.000 1.154 58 Y CA 1.112 59.246 58.100 0.058 0.000 1.149 58 Y CB -0.537 37.956 38.460 0.056 0.000 0.976 58 Y HN 0.016 nan 8.280 nan 0.000 0.505 59 I N -0.079 120.617 120.570 0.210 0.000 2.163 59 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 59 I C 2.229 178.415 176.117 0.115 0.000 1.085 59 I CA 1.665 63.045 61.300 0.134 0.000 1.347 59 I CB -0.403 37.653 38.000 0.094 0.000 1.044 59 I HN 0.285 nan 8.210 nan 0.000 0.408 60 E N 0.110 120.369 120.200 0.098 0.000 2.150 60 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 60 E C 2.203 178.889 176.600 0.143 0.000 0.985 60 E CA 0.787 57.242 56.400 0.092 0.000 0.814 60 E CB -0.037 29.692 29.700 0.048 0.000 0.752 60 E HN 0.255 nan 8.360 nan 0.000 0.466 61 R N 1.330 121.921 120.500 0.152 0.000 2.062 61 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 61 R C 2.107 178.539 176.300 0.220 0.000 1.128 61 R CA 1.017 57.244 56.100 0.212 0.000 0.960 61 R CB -0.485 29.924 30.300 0.182 0.000 0.855 61 R HN 0.092 nan 8.270 nan 0.000 0.432 62 I N 0.352 121.025 120.570 0.171 0.000 2.151 62 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 62 I C 1.736 177.907 176.117 0.091 0.000 1.080 62 I CA 0.944 62.314 61.300 0.117 0.000 1.339 62 I CB -0.351 37.708 38.000 0.098 0.000 1.039 62 I HN 0.184 nan 8.210 nan 0.000 0.409 63 L N -0.044 121.244 121.223 0.110 0.000 2.046 63 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 63 L C 2.318 179.257 176.870 0.115 0.000 1.077 63 L CA 1.816 56.711 54.840 0.093 0.000 0.747 63 L CB -1.275 40.842 42.059 0.097 0.000 0.896 63 L HN 0.223 nan 8.230 nan 0.000 0.432 64 F N -0.061 119.909 119.950 0.033 0.000 2.186 64 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 64 F C 2.008 177.825 175.800 0.030 0.000 1.090 64 F CA 1.345 59.362 58.000 0.029 0.000 1.307 64 F CB -0.302 38.715 39.000 0.029 0.000 1.019 64 F HN -0.011 nan 8.300 nan 0.000 0.489 65 L N 0.470 121.576 121.223 -0.195 0.000 2.610 65 L HA -0.008 4.332 4.340 -0.000 0.000 0.232 65 L C 0.415 177.178 176.870 -0.179 0.000 1.149 65 L CA 0.823 55.499 54.840 -0.273 0.000 0.872 65 L CB -0.857 41.160 42.059 -0.070 0.000 0.992 65 L HN 0.243 nan 8.230 nan 0.000 0.447 66 E N -0.968 119.158 120.200 -0.123 0.000 2.759 66 E HA -0.152 4.198 4.350 -0.000 0.000 0.280 66 E C 0.608 177.186 176.600 -0.037 0.000 1.009 66 E CA 0.240 56.596 56.400 -0.073 0.000 0.849 66 E CB -1.692 27.951 29.700 -0.096 0.000 1.415 66 E HN 0.613 nan 8.360 nan 0.000 0.412 67 G N -0.141 108.650 108.800 -0.017 0.000 2.552 67 G HA2 0.615 4.575 3.960 -0.000 0.000 0.318 67 G HA3 0.615 4.575 3.960 -0.000 0.000 0.318 67 G C -0.720 174.183 174.900 0.004 0.000 1.240 67 G CA -0.793 44.303 45.100 -0.006 0.000 1.002 67 G HN -0.019 nan 8.290 nan 0.000 0.493 68 L N 1.610 122.834 121.223 0.001 0.000 2.276 68 L HA 0.391 4.731 4.340 -0.000 0.000 0.286 68 L C -2.045 174.829 176.870 0.007 0.000 1.024 68 L CA -2.396 52.446 54.840 0.004 0.000 0.826 68 L CB 0.942 42.999 42.059 -0.004 0.000 1.211 68 L HN 0.214 nan 8.230 nan 0.000 0.422 69 P HA 0.101 nan 4.420 nan 0.000 0.268 69 P C -0.420 176.886 177.300 0.009 0.000 1.204 69 P CA -0.103 63.010 63.100 0.022 0.000 0.768 69 P CB 0.507 32.231 31.700 0.040 0.000 0.842 70 N N 3.226 121.926 118.700 -0.000 0.000 2.511 70 N HA 0.177 4.917 4.740 -0.000 0.000 0.249 70 N C -0.451 175.056 175.510 -0.006 0.000 0.971 70 N CA -0.278 52.767 53.050 -0.008 0.000 0.938 70 N CB 0.099 38.574 38.487 -0.020 0.000 1.131 70 N HN 0.099 nan 8.380 nan 0.000 0.505 71 L N 2.403 123.624 121.223 -0.002 0.000 2.728 71 L HA 0.315 4.655 4.340 -0.000 0.000 0.238 71 L C 1.966 178.831 176.870 -0.008 0.000 1.143 71 L CA 0.080 54.919 54.840 -0.002 0.000 0.937 71 L CB 0.156 42.216 42.059 0.003 0.000 1.225 71 L HN 0.485 nan 8.230 nan 0.000 0.507 72 Q N 0.196 119.989 119.800 -0.011 0.000 2.049 72 Q HA 0.009 4.349 4.340 -0.000 0.000 0.198 72 Q C -0.027 175.964 176.000 -0.015 0.000 0.971 72 Q CA 1.070 56.865 55.803 -0.013 0.000 0.833 72 Q CB 0.214 28.943 28.738 -0.014 0.000 0.896 72 Q HN 0.400 nan 8.270 nan 0.000 0.434 73 D N 0.648 121.038 120.400 -0.017 0.000 2.264 73 D HA 0.263 4.902 4.640 -0.000 0.000 0.250 73 D C -0.522 175.768 176.300 -0.018 0.000 1.113 73 D CA -0.250 53.739 54.000 -0.019 0.000 0.871 73 D CB 1.348 42.134 40.800 -0.023 0.000 1.167 73 D HN -0.033 nan 8.370 nan 0.000 0.447 74 L N 1.939 123.151 121.223 -0.017 0.000 2.356 74 L HA 0.489 4.829 4.340 -0.000 0.000 0.277 74 L C 0.610 177.470 176.870 -0.017 0.000 0.996 74 L CA -0.375 54.455 54.840 -0.016 0.000 0.822 74 L CB 1.762 43.811 42.059 -0.017 0.000 1.256 74 L HN 0.425 nan 8.230 nan 0.000 0.413 75 G N 2.738 111.529 108.800 -0.016 0.000 2.712 75 G HA2 0.056 4.016 3.960 -0.000 0.000 0.258 75 G HA3 0.056 4.016 3.960 -0.000 0.000 0.258 75 G C -0.378 174.511 174.900 -0.017 0.000 1.241 75 G CA -0.589 44.501 45.100 -0.016 0.000 0.923 75 G HN 0.611 nan 8.290 nan 0.000 0.548 76 K N -0.048 120.343 120.400 -0.015 0.000 2.412 76 K HA 0.082 4.402 4.320 -0.000 0.000 0.284 76 K C -0.406 176.180 176.600 -0.023 0.000 1.046 76 K CA -0.418 55.860 56.287 -0.015 0.000 0.999 76 K CB 0.348 32.843 32.500 -0.010 0.000 0.941 76 K HN 0.050 nan 8.250 nan 0.000 0.474 77 L N 3.995 125.200 121.223 -0.030 0.000 2.367 77 L HA 0.091 4.431 4.340 -0.000 0.000 0.275 77 L C 0.326 177.177 176.870 -0.031 0.000 1.129 77 L CA 0.308 55.119 54.840 -0.048 0.000 0.839 77 L CB 0.418 42.443 42.059 -0.057 0.000 1.133 77 L HN 0.502 nan 8.230 nan 0.000 0.453 78 N N 3.881 122.563 118.700 -0.029 0.000 2.564 78 N HA 0.342 5.082 4.740 -0.000 0.000 0.248 78 N C -1.143 174.394 175.510 0.045 0.000 0.986 78 N CA -0.347 52.708 53.050 0.009 0.000 0.921 78 N CB 0.487 38.986 38.487 0.020 0.000 1.136 78 N HN 0.331 nan 8.380 nan 0.000 0.509 79 I N 1.933 122.541 120.570 0.063 0.000 2.353 79 I HA 0.479 4.649 4.170 -0.000 0.000 0.293 79 I C 1.265 177.499 176.117 0.196 0.000 0.992 79 I CA -0.301 61.094 61.300 0.159 0.000 1.268 79 I CB 1.585 39.619 38.000 0.058 0.000 1.387 79 I HN 0.544 nan 8.210 nan 0.000 0.478 80 G N 3.821 112.778 108.800 0.261 0.000 2.557 80 G HA2 0.338 4.298 3.960 -0.000 0.000 0.292 80 G HA3 0.338 4.298 3.960 -0.000 0.000 0.292 80 G C 0.290 175.263 174.900 0.122 0.000 1.237 80 G CA -0.208 44.961 45.100 0.115 0.000 0.978 80 G HN 0.692 nan 8.290 nan 0.000 0.498 81 E N -1.263 119.010 120.200 0.121 0.000 2.447 81 E HA 0.135 4.485 4.350 -0.000 0.000 0.204 81 E C -0.451 176.285 176.600 0.227 0.000 0.977 81 E CA 0.315 56.817 56.400 0.170 0.000 0.950 81 E CB 0.540 30.308 29.700 0.113 0.000 0.975 81 E HN 0.719 nan 8.360 nan 0.000 0.496 82 D N -2.198 118.297 120.400 0.159 0.000 2.581 82 D HA 0.166 4.806 4.640 -0.000 0.000 0.232 82 D C 0.834 177.247 176.300 0.188 0.000 1.143 82 D CA -0.801 53.267 54.000 0.112 0.000 0.881 82 D CB 1.420 42.216 40.800 -0.006 0.000 1.500 82 D HN -0.292 nan 8.370 nan 0.000 0.458 83 V N 0.263 120.329 119.914 0.254 0.000 2.233 83 V HA -0.341 3.779 4.120 -0.000 0.000 0.252 83 V C 2.325 178.520 176.094 0.169 0.000 1.063 83 V CA 2.503 65.024 62.300 0.368 0.000 1.032 83 V CB -0.809 31.191 31.823 0.296 0.000 0.645 83 V HN 0.784 nan 8.190 nan 0.000 0.446 84 E N -0.281 119.946 120.200 0.044 0.000 2.023 84 E HA -0.307 4.043 4.350 -0.000 0.000 0.196 84 E C 2.364 178.969 176.600 0.008 0.000 1.003 84 E CA 1.765 58.152 56.400 -0.021 0.000 0.809 84 E CB -0.201 29.462 29.700 -0.061 0.000 0.755 84 E HN 0.713 nan 8.360 nan 0.000 0.449 85 E N 0.034 120.246 120.200 0.021 0.000 2.130 85 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 85 E C 2.272 178.887 176.600 0.025 0.000 0.998 85 E CA 2.061 58.476 56.400 0.026 0.000 0.806 85 E CB -0.125 29.596 29.700 0.036 0.000 0.738 85 E HN 0.411 nan 8.360 nan 0.000 0.459 86 M N -0.784 118.813 119.600 -0.004 0.000 2.156 86 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 86 M C 1.966 178.241 176.300 -0.043 0.000 1.067 86 M CA 0.892 56.085 55.300 -0.178 0.000 1.131 86 M CB -0.373 31.809 32.600 -0.697 0.000 1.368 86 M HN 0.054 nan 8.290 nan 0.000 0.416 87 L N 1.038 122.306 121.223 0.076 0.000 2.046 87 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 87 L C 2.792 179.714 176.870 0.087 0.000 1.077 87 L CA 1.816 56.733 54.840 0.129 0.000 0.747 87 L CB -1.319 40.780 42.059 0.066 0.000 0.896 87 L HN 0.383 nan 8.230 nan 0.000 0.432 88 R N -1.395 119.131 120.500 0.044 0.000 2.120 88 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 88 R C 2.588 178.920 176.300 0.053 0.000 1.123 88 R CA 1.377 57.497 56.100 0.033 0.000 0.975 88 R CB -0.152 30.156 30.300 0.012 0.000 0.866 88 R HN 0.306 nan 8.270 nan 0.000 0.446 89 S N 0.347 116.090 115.700 0.071 0.000 2.368 89 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 89 S C 1.237 175.876 174.600 0.065 0.000 1.029 89 S CA 1.446 59.694 58.200 0.079 0.000 0.988 89 S CB -0.138 63.137 63.200 0.125 0.000 0.838 89 S HN 0.304 nan 8.310 nan 0.000 0.462 90 D N 1.216 121.668 120.400 0.087 0.000 2.117 90 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 90 D C 1.929 178.268 176.300 0.066 0.000 0.987 90 D CA 0.886 54.886 54.000 0.000 0.000 0.829 90 D CB -0.571 40.261 40.800 0.053 0.000 0.961 90 D HN 0.362 nan 8.370 nan 0.000 0.460 91 L N 1.244 122.533 121.223 0.109 0.000 2.012 91 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 91 L C 2.163 179.083 176.870 0.083 0.000 1.073 91 L CA 2.015 56.923 54.840 0.113 0.000 0.748 91 L CB -0.895 41.217 42.059 0.087 0.000 0.891 91 L HN -0.018 nan 8.230 nan 0.000 0.431 92 A N -0.890 121.965 122.820 0.058 0.000 1.972 92 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 92 A C 2.250 179.861 177.584 0.045 0.000 1.169 92 A CA 1.930 53.994 52.037 0.045 0.000 0.635 92 A CB -0.931 18.089 19.000 0.034 0.000 0.810 92 A HN 0.521 nan 8.150 nan 0.000 0.446 93 L N -0.458 120.788 121.223 0.037 0.000 2.072 93 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 93 L C 2.232 179.142 176.870 0.068 0.000 1.079 93 L CA 1.910 56.767 54.840 0.028 0.000 0.752 93 L CB -0.454 41.591 42.059 -0.023 0.000 0.906 93 L HN 0.332 nan 8.230 nan 0.000 0.436 94 E N -0.313 119.950 120.200 0.105 0.000 2.051 94 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 94 E C 2.210 178.887 176.600 0.127 0.000 0.991 94 E CA 1.156 57.657 56.400 0.168 0.000 0.799 94 E CB -0.418 29.425 29.700 0.237 0.000 0.748 94 E HN 0.312 nan 8.360 nan 0.000 0.449 95 L N 1.833 123.116 121.223 0.100 0.000 2.042 95 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 95 L C 1.924 178.831 176.870 0.062 0.000 1.076 95 L CA 1.694 56.580 54.840 0.076 0.000 0.749 95 L CB -0.968 41.129 42.059 0.062 0.000 0.893 95 L HN 0.026 nan 8.230 nan 0.000 0.432 96 D N -0.875 119.559 120.400 0.056 0.000 2.117 96 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 96 D C 2.140 178.471 176.300 0.052 0.000 0.987 96 D CA 1.365 55.393 54.000 0.046 0.000 0.829 96 D CB -0.291 40.531 40.800 0.036 0.000 0.961 96 D HN 0.374 nan 8.370 nan 0.000 0.460 97 G N 0.667 109.507 108.800 0.067 0.000 2.422 97 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 97 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 97 G C 1.701 176.642 174.900 0.069 0.000 1.146 97 G CA 1.178 46.323 45.100 0.075 0.000 0.769 97 G HN 0.387 nan 8.290 nan 0.000 0.547 98 A N 0.832 123.695 122.820 0.072 0.000 1.902 98 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 98 A C 2.284 179.890 177.584 0.037 0.000 1.181 98 A CA 1.929 53.999 52.037 0.055 0.000 0.623 98 A CB -0.358 18.678 19.000 0.060 0.000 0.818 98 A HN 0.372 nan 8.150 nan 0.000 0.443 99 K N -0.105 120.318 120.400 0.038 0.000 2.020 99 K HA -0.220 4.100 4.320 -0.000 0.000 0.212 99 K C 1.832 178.447 176.600 0.025 0.000 1.050 99 K CA 2.004 58.309 56.287 0.030 0.000 0.929 99 K CB -0.423 32.097 32.500 0.033 0.000 0.714 99 K HN 0.654 nan 8.250 nan 0.000 0.443 100 N N 0.718 119.438 118.700 0.034 0.000 2.166 100 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 100 N C 1.921 177.429 175.510 -0.003 0.000 1.019 100 N CA 0.659 53.732 53.050 0.038 0.000 0.856 100 N CB -0.092 38.426 38.487 0.051 0.000 0.993 100 N HN 0.056 nan 8.380 nan 0.000 0.426 101 L N 1.119 122.343 121.223 0.002 0.000 2.017 101 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 101 L C 2.470 179.312 176.870 -0.046 0.000 1.073 101 L CA 1.179 56.011 54.840 -0.014 0.000 0.745 101 L CB -0.201 41.867 42.059 0.016 0.000 0.894 101 L HN 0.167 nan 8.230 nan 0.000 0.432 102 R N -0.444 120.040 120.500 -0.026 0.000 2.083 102 R HA -0.238 4.102 4.340 -0.000 0.000 0.237 102 R C 2.156 178.420 176.300 -0.061 0.000 1.137 102 R CA 1.729 57.811 56.100 -0.030 0.000 0.951 102 R CB -0.530 29.765 30.300 -0.007 0.000 0.851 102 R HN 0.449 nan 8.270 nan 0.000 0.434 103 E N 0.712 120.870 120.200 -0.071 0.000 2.058 103 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 103 E C 2.004 178.414 176.600 -0.316 0.000 0.997 103 E CA 1.356 57.695 56.400 -0.102 0.000 0.801 103 E CB -0.040 29.655 29.700 -0.009 0.000 0.746 103 E HN 0.374 nan 8.360 nan 0.000 0.450 104 A N 0.746 123.256 122.820 -0.517 0.000 1.930 104 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 104 A C 2.134 179.523 177.584 -0.325 0.000 1.175 104 A CA 1.059 52.603 52.037 -0.821 0.000 0.627 104 A CB -0.500 18.136 19.000 -0.607 0.000 0.815 104 A HN 0.298 nan 8.150 nan 0.000 0.443 105 I N -0.362 120.105 120.570 -0.172 0.000 2.252 105 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 105 I C 2.685 178.757 176.117 -0.075 0.000 1.102 105 I CA 1.158 62.408 61.300 -0.083 0.000 1.385 105 I CB -0.477 37.496 38.000 -0.044 0.000 1.064 105 I HN 0.392 nan 8.210 nan 0.000 0.414 106 G N -0.325 108.433 108.800 -0.071 0.000 2.422 106 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 106 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 106 G C 1.628 176.491 174.900 -0.061 0.000 1.146 106 G CA 0.690 45.761 45.100 -0.047 0.000 0.769 106 G HN 0.372 nan 8.290 nan 0.000 0.547 107 Y N 1.906 122.110 120.300 -0.160 0.000 2.163 107 Y HA 0.096 4.646 4.550 -0.000 0.000 0.288 107 Y C 2.932 178.758 175.900 -0.123 0.000 1.136 107 Y CA 1.302 59.331 58.100 -0.117 0.000 1.147 107 Y CB -0.425 37.989 38.460 -0.075 0.000 0.987 107 Y HN 0.243 nan 8.280 nan 0.000 0.509 108 A N 0.024 122.746 122.820 -0.164 0.000 1.917 108 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 108 A C 1.939 179.290 177.584 -0.389 0.000 1.182 108 A CA 2.355 54.257 52.037 -0.225 0.000 0.633 108 A CB -1.295 17.653 19.000 -0.088 0.000 0.819 108 A HN 0.660 nan 8.150 nan 0.000 0.448 109 D N -0.439 119.784 120.400 -0.294 0.000 2.144 109 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 109 D C 2.174 178.204 176.300 -0.450 0.000 0.984 109 D CA 1.857 55.686 54.000 -0.284 0.000 0.834 109 D CB 0.004 40.767 40.800 -0.061 0.000 0.955 109 D HN 0.526 nan 8.370 nan 0.000 0.465 110 S N -0.598 114.827 115.700 -0.458 0.000 2.496 110 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 110 S C 1.803 176.004 174.600 -0.664 0.000 0.996 110 S CA 0.650 58.555 58.200 -0.491 0.000 0.927 110 S CB -0.026 62.983 63.200 -0.318 0.000 0.774 110 S HN 0.253 nan 8.310 nan 0.000 0.524 111 V N -1.955 117.530 119.914 -0.715 0.000 3.514 111 V HA 0.432 4.552 4.120 -0.000 0.000 0.301 111 V C 0.340 176.194 176.094 -0.399 0.000 1.346 111 V CA -0.027 61.969 62.300 -0.508 0.000 1.156 111 V CB -2.138 29.449 31.823 -0.394 0.000 1.029 111 V HN 0.586 nan 8.190 nan 0.000 0.428 112 H N -1.083 117.678 119.070 -0.515 0.000 3.080 112 H HA -0.159 4.397 4.556 -0.000 0.000 0.254 112 H C 0.427 175.278 175.328 -0.795 0.000 1.179 112 H CA 1.052 56.610 56.048 -0.817 0.000 1.144 112 H CB -1.622 27.972 29.762 -0.280 0.000 1.261 112 H HN 0.632 nan 8.280 nan 0.000 0.333 113 D N 0.218 120.316 120.400 -0.503 0.000 2.619 113 D HA 0.053 4.693 4.640 -0.000 0.000 0.224 113 D C 0.637 176.805 176.300 -0.220 0.000 1.133 113 D CA -0.137 53.719 54.000 -0.241 0.000 1.017 113 D CB -0.334 40.408 40.800 -0.097 0.000 1.077 113 D HN 0.363 nan 8.370 nan 0.000 0.503 114 Y N 0.675 121.003 120.300 0.046 0.000 2.274 114 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 114 Y C 2.342 178.262 175.900 0.033 0.000 1.145 114 Y CA 0.773 58.892 58.100 0.032 0.000 1.203 114 Y CB -0.548 37.935 38.460 0.038 0.000 0.984 114 Y HN 0.303 nan 8.280 nan 0.000 0.533 115 V N -1.510 118.509 119.914 0.174 0.000 2.407 115 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 115 V C 2.049 178.197 176.094 0.091 0.000 1.041 115 V CA 2.177 64.549 62.300 0.119 0.000 1.040 115 V CB -0.592 31.292 31.823 0.101 0.000 0.671 115 V HN 0.348 nan 8.190 nan 0.000 0.455 116 S N 0.451 116.207 115.700 0.094 0.000 2.365 116 S HA -0.259 4.211 4.470 -0.000 0.000 0.225 116 S C 2.028 176.668 174.600 0.067 0.000 1.039 116 S CA 2.260 60.514 58.200 0.090 0.000 1.033 116 S CB -0.596 62.663 63.200 0.098 0.000 0.887 116 S HN 0.757 nan 8.310 nan 0.000 0.447 117 R N 1.171 121.702 120.500 0.052 0.000 2.091 117 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 117 R C 1.957 178.287 176.300 0.049 0.000 1.136 117 R CA 1.991 58.117 56.100 0.044 0.000 0.959 117 R CB -0.434 29.898 30.300 0.053 0.000 0.856 117 R HN 0.403 nan 8.270 nan 0.000 0.437 118 D N -0.134 120.305 120.400 0.064 0.000 2.097 118 D HA -0.220 4.420 4.640 -0.000 0.000 0.197 118 D C 2.090 178.398 176.300 0.012 0.000 0.984 118 D CA 1.603 55.628 54.000 0.042 0.000 0.826 118 D CB -0.056 40.773 40.800 0.049 0.000 0.973 118 D HN 0.297 nan 8.370 nan 0.000 0.460 119 M N -0.401 119.204 119.600 0.009 0.000 2.080 119 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 119 M C 1.905 178.174 176.300 -0.051 0.000 1.068 119 M CA 1.525 56.808 55.300 -0.029 0.000 1.109 119 M CB -0.136 32.447 32.600 -0.030 0.000 1.342 119 M HN 0.133 nan 8.290 nan 0.000 0.405 120 M N -0.116 119.480 119.600 -0.007 0.000 2.229 120 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 120 M C 2.026 178.311 176.300 -0.026 0.000 1.063 120 M CA 1.383 56.684 55.300 0.001 0.000 1.114 120 M CB -0.446 32.185 32.600 0.052 0.000 1.387 120 M HN 0.352 nan 8.290 nan 0.000 0.420 121 I N 0.024 120.585 120.570 -0.016 0.000 2.315 121 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 121 I C 2.324 178.421 176.117 -0.033 0.000 1.117 121 I CA 1.284 62.574 61.300 -0.018 0.000 1.404 121 I CB -0.346 37.653 38.000 -0.003 0.000 1.071 121 I HN 0.338 nan 8.210 nan 0.000 0.419 122 E N 0.903 121.079 120.200 -0.040 0.000 2.051 122 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 122 E C 2.326 178.882 176.600 -0.075 0.000 0.991 122 E CA 1.322 57.696 56.400 -0.043 0.000 0.799 122 E CB -0.040 29.638 29.700 -0.037 0.000 0.748 122 E HN 0.471 nan 8.360 nan 0.000 0.449 123 I N 0.744 121.226 120.570 -0.147 0.000 2.226 123 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 123 I C 2.478 178.471 176.117 -0.206 0.000 1.100 123 I CA 0.512 61.622 61.300 -0.317 0.000 1.374 123 I CB -0.151 37.562 38.000 -0.478 0.000 1.057 123 I HN 0.169 nan 8.210 nan 0.000 0.413 124 L N 1.029 122.188 121.223 -0.107 0.000 2.083 124 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 124 L C 2.587 179.430 176.870 -0.044 0.000 1.083 124 L CA 1.756 56.564 54.840 -0.053 0.000 0.752 124 L CB -0.739 41.305 42.059 -0.024 0.000 0.899 124 L HN 0.103 nan 8.230 nan 0.000 0.433 125 R N -0.672 119.802 120.500 -0.043 0.000 2.096 125 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 125 R C 1.822 178.090 176.300 -0.053 0.000 1.127 125 R CA 1.795 57.876 56.100 -0.031 0.000 0.968 125 R CB -0.247 30.040 30.300 -0.020 0.000 0.861 125 R HN 0.421 nan 8.270 nan 0.000 0.440 126 D N 0.292 120.648 120.400 -0.073 0.000 2.144 126 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 126 D C 1.839 177.920 176.300 -0.366 0.000 0.984 126 D CA 1.017 54.930 54.000 -0.146 0.000 0.834 126 D CB -0.073 40.745 40.800 0.030 0.000 0.955 126 D HN 0.247 nan 8.370 nan 0.000 0.465 127 E N 0.698 120.780 120.200 -0.196 0.000 2.047 127 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 127 E C 2.061 178.654 176.600 -0.011 0.000 0.987 127 E CA 0.608 56.952 56.400 -0.093 0.000 0.799 127 E CB -0.359 29.377 29.700 0.060 0.000 0.752 127 E HN 0.352 nan 8.360 nan 0.000 0.449 128 E N 0.309 120.507 120.200 -0.002 0.000 2.097 128 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 128 E C 2.037 178.672 176.600 0.059 0.000 1.000 128 E CA 1.547 57.970 56.400 0.038 0.000 0.804 128 E CB -0.500 29.212 29.700 0.020 0.000 0.740 128 E HN 0.326 nan 8.360 nan 0.000 0.454 129 G N -0.930 107.876 108.800 0.010 0.000 2.421 129 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 129 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 129 G C 1.088 176.114 174.900 0.209 0.000 1.171 129 G CA 1.262 46.404 45.100 0.069 0.000 0.775 129 G HN 0.415 nan 8.290 nan 0.000 0.543 130 H N 0.060 119.247 119.070 0.195 0.000 2.352 130 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 130 H C 2.639 178.158 175.328 0.318 0.000 1.097 130 H CA 0.862 57.068 56.048 0.263 0.000 1.311 130 H CB 0.003 29.920 29.762 0.257 0.000 1.377 130 H HN 0.307 nan 8.280 nan 0.000 0.504 131 I N 0.610 121.389 120.570 0.350 0.000 2.163 131 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 131 I C 2.401 178.646 176.117 0.213 0.000 1.085 131 I CA 1.498 62.949 61.300 0.251 0.000 1.347 131 I CB -0.178 37.923 38.000 0.168 0.000 1.044 131 I HN 0.268 nan 8.210 nan 0.000 0.408 132 D N -0.023 120.495 120.400 0.197 0.000 2.133 132 D HA -0.281 4.359 4.640 -0.000 0.000 0.195 132 D C 1.911 178.326 176.300 0.193 0.000 0.997 132 D CA 1.391 55.487 54.000 0.161 0.000 0.840 132 D CB -0.220 40.667 40.800 0.146 0.000 0.947 132 D HN 0.408 nan 8.370 nan 0.000 0.452 133 W N 0.454 121.827 121.300 0.121 0.000 2.353 133 W HA -0.165 4.495 4.660 -0.000 0.000 0.319 133 W C 2.021 178.613 176.519 0.121 0.000 1.207 133 W CA 0.964 58.382 57.345 0.120 0.000 1.291 133 W CB -0.584 28.961 29.460 0.142 0.000 1.159 133 W HN -0.028 nan 8.180 nan 0.000 0.478 134 L N 1.141 122.444 121.223 0.133 0.000 1.997 134 L HA -0.271 4.069 4.340 -0.000 0.000 0.216 134 L C 2.301 179.081 176.870 -0.150 0.000 1.074 134 L CA 2.344 57.138 54.840 -0.076 0.000 0.763 134 L CB -1.866 40.292 42.059 0.166 0.000 0.890 134 L HN 0.208 nan 8.230 nan 0.000 0.434 135 E N -1.171 119.004 120.200 -0.042 0.000 2.085 135 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 135 E C 1.955 178.490 176.600 -0.109 0.000 0.994 135 E CA 1.916 58.285 56.400 -0.052 0.000 0.801 135 E CB -0.119 29.581 29.700 -0.000 0.000 0.743 135 E HN 0.532 nan 8.360 nan 0.000 0.453 136 T N 1.208 115.681 114.554 -0.134 0.000 2.737 136 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 136 T C 1.603 176.174 174.700 -0.214 0.000 1.038 136 T CA 0.966 62.982 62.100 -0.141 0.000 1.144 136 T CB -0.128 68.677 68.868 -0.106 0.000 0.866 136 T HN 0.091 nan 8.240 nan 0.000 0.434 137 E N 1.312 121.273 120.200 -0.397 0.000 2.058 137 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 137 E C 2.360 178.755 176.600 -0.341 0.000 0.997 137 E CA 0.798 56.971 56.400 -0.378 0.000 0.801 137 E CB -0.586 28.722 29.700 -0.654 0.000 0.746 137 E HN 0.451 nan 8.360 nan 0.000 0.450 138 L N 1.173 122.217 121.223 -0.297 0.000 2.042 138 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 138 L C 2.063 178.808 176.870 -0.208 0.000 1.076 138 L CA 1.254 55.944 54.840 -0.250 0.000 0.749 138 L CB -0.385 41.579 42.059 -0.159 0.000 0.893 138 L HN 0.016 nan 8.230 nan 0.000 0.432 139 D N -0.075 120.233 120.400 -0.153 0.000 2.144 139 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 139 D C 2.386 178.623 176.300 -0.105 0.000 0.978 139 D CA 0.998 54.934 54.000 -0.108 0.000 0.833 139 D CB -0.103 40.654 40.800 -0.071 0.000 0.961 139 D HN 0.253 nan 8.370 nan 0.000 0.470 140 L N 0.369 121.526 121.223 -0.111 0.000 2.083 140 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 140 L C 2.421 179.241 176.870 -0.083 0.000 1.083 140 L CA 0.595 55.411 54.840 -0.041 0.000 0.752 140 L CB -0.220 41.877 42.059 0.065 0.000 0.899 140 L HN 0.034 nan 8.230 nan 0.000 0.433 141 I N -0.602 119.781 120.570 -0.312 0.000 2.208 141 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 141 I C 2.758 178.772 176.117 -0.172 0.000 1.097 141 I CA 1.308 62.364 61.300 -0.406 0.000 1.363 141 I CB -0.343 37.283 38.000 -0.622 0.000 1.051 141 I HN 0.426 nan 8.210 nan 0.000 0.413 142 Q N 1.498 121.212 119.800 -0.142 0.000 2.123 142 Q HA -0.186 4.154 4.340 -0.000 0.000 0.199 142 Q C 2.056 178.025 176.000 -0.050 0.000 0.966 142 Q CA 1.443 57.195 55.803 -0.085 0.000 0.845 142 Q CB 0.117 28.808 28.738 -0.078 0.000 0.907 142 Q HN 0.496 nan 8.270 nan 0.000 0.439 143 K N 0.316 120.691 120.400 -0.042 0.000 2.031 143 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 143 K C 2.177 178.775 176.600 -0.004 0.000 1.049 143 K CA 1.629 57.904 56.287 -0.019 0.000 0.939 143 K CB -0.136 32.357 32.500 -0.012 0.000 0.717 143 K HN 0.376 nan 8.250 nan 0.000 0.438 144 M N -1.221 118.385 119.600 0.011 0.000 2.465 144 M HA 0.241 4.720 4.480 -0.000 0.000 0.249 144 M C 0.320 176.637 176.300 0.028 0.000 1.130 144 M CA 0.553 55.870 55.300 0.028 0.000 1.067 144 M CB 0.768 33.401 32.600 0.055 0.000 1.394 144 M HN 0.079 nan 8.290 nan 0.000 0.483 145 G N 1.773 110.581 108.800 0.013 0.000 2.690 145 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.686 145 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.686 145 G C -0.415 174.505 174.900 0.033 0.000 1.277 145 G CA -0.287 44.817 45.100 0.007 0.000 0.799 145 G HN 0.341 nan 8.290 nan 0.000 0.613 146 L N 0.426 121.657 121.223 0.013 0.000 2.072 146 L HA 0.068 4.408 4.340 -0.000 0.000 0.205 146 L C 2.821 179.738 176.870 0.079 0.000 1.079 146 L CA 2.935 57.797 54.840 0.037 0.000 0.752 146 L CB -0.784 41.270 42.059 -0.007 0.000 0.906 146 L HN 0.781 nan 8.230 nan 0.000 0.436 147 Q N -0.455 119.367 119.800 0.037 0.000 2.061 147 Q HA -0.233 4.106 4.340 -0.000 0.000 0.204 147 Q C 2.068 178.088 176.000 0.033 0.000 0.984 147 Q CA 2.195 58.013 55.803 0.025 0.000 0.846 147 Q CB -0.356 28.386 28.738 0.006 0.000 0.902 147 Q HN 0.681 nan 8.270 nan 0.000 0.421 148 N N -0.474 118.251 118.700 0.040 0.000 2.166 148 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 148 N C 1.668 177.201 175.510 0.038 0.000 1.019 148 N CA 0.747 53.815 53.050 0.030 0.000 0.856 148 N CB -0.131 38.374 38.487 0.031 0.000 0.993 148 N HN 0.208 nan 8.380 nan 0.000 0.426 149 Y N 1.529 121.809 120.300 -0.034 0.000 2.128 149 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 149 Y C 1.992 177.869 175.900 -0.038 0.000 1.154 149 Y CA 1.256 59.331 58.100 -0.040 0.000 1.149 149 Y CB -0.302 38.127 38.460 -0.051 0.000 0.976 149 Y HN -0.007 nan 8.280 nan 0.000 0.505 150 L N 0.841 122.084 121.223 0.034 0.000 2.017 150 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 150 L C 2.632 179.445 176.870 -0.095 0.000 1.073 150 L CA 2.160 56.980 54.840 -0.033 0.000 0.745 150 L CB -1.654 40.423 42.059 0.029 0.000 0.894 150 L HN 0.432 nan 8.230 nan 0.000 0.432 151 Q N -0.624 119.139 119.800 -0.062 0.000 2.181 151 Q HA -0.213 4.127 4.340 -0.000 0.000 0.205 151 Q C 1.887 177.830 176.000 -0.095 0.000 0.980 151 Q CA 1.844 57.611 55.803 -0.059 0.000 0.862 151 Q CB -0.026 28.691 28.738 -0.036 0.000 0.905 151 Q HN 0.497 nan 8.270 nan 0.000 0.429 152 A N 0.149 122.877 122.820 -0.154 0.000 2.209 152 A HA -0.098 4.222 4.320 -0.000 0.000 0.212 152 A C 1.482 178.942 177.584 -0.207 0.000 1.158 152 A CA 0.740 52.670 52.037 -0.177 0.000 0.742 152 A CB 0.023 18.895 19.000 -0.212 0.000 0.790 152 A HN 0.414 nan 8.150 nan 0.000 0.472 153 Q N -0.924 118.739 119.800 -0.228 0.000 2.282 153 Q HA 0.296 4.636 4.340 -0.000 0.000 0.206 153 Q C 1.490 177.440 176.000 -0.083 0.000 0.878 153 Q CA 0.049 55.744 55.803 -0.181 0.000 0.944 153 Q CB -0.086 28.509 28.738 -0.238 0.000 1.100 153 Q HN 0.721 nan 8.270 nan 0.000 0.509 154 I N 0.614 121.147 120.570 -0.062 0.000 2.394 154 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 154 I C 0.398 176.504 176.117 -0.019 0.000 1.136 154 I CA 1.031 62.317 61.300 -0.024 0.000 1.425 154 I CB 0.300 38.288 38.000 -0.021 0.000 1.079 154 I HN 0.015 nan 8.210 nan 0.000 0.425 155 R N 1.165 121.647 120.500 -0.031 0.000 2.637 155 R HA 0.247 4.587 4.340 -0.000 0.000 0.291 155 R C -0.402 175.882 176.300 -0.027 0.000 0.963 155 R CA -0.630 55.456 56.100 -0.024 0.000 0.901 155 R CB 1.256 31.542 30.300 -0.023 0.000 1.160 155 R HN 0.102 nan 8.270 nan 0.000 0.457 156 E N 2.226 122.412 120.200 -0.023 0.000 2.384 156 E HA -0.010 4.340 4.350 -0.000 0.000 0.266 156 E C -0.718 175.868 176.600 -0.024 0.000 1.012 156 E CA -0.206 56.179 56.400 -0.024 0.000 0.901 156 E CB 1.013 30.698 29.700 -0.025 0.000 0.967 156 E HN 0.473 nan 8.360 nan 0.000 0.435 157 E N 2.256 122.443 120.200 -0.023 0.000 2.257 157 E HA 0.161 4.511 4.350 -0.000 0.000 0.278 157 E C 0.154 176.740 176.600 -0.024 0.000 1.049 157 E CA -0.322 56.066 56.400 -0.020 0.000 0.876 157 E CB 0.697 30.390 29.700 -0.012 0.000 1.035 157 E HN 0.632 nan 8.360 nan 0.000 0.419 158 G N 0.000 108.788 108.800 -0.020 0.000 5.446 158 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 158 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 158 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925