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 1duo_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSGATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.079 176.094 -0.025 0.000 1.182 1 V CA 0.000 62.324 62.300 0.040 0.000 1.235 1 V CB 0.000 31.861 31.823 0.064 0.000 1.184 2 L N 2.799 123.990 121.223 -0.053 0.000 2.330 2 L HA 0.803 5.143 4.340 -0.000 0.000 0.271 2 L C 0.492 177.303 176.870 -0.099 0.000 1.013 2 L CA 0.169 54.843 54.840 -0.278 0.000 0.816 2 L CB 2.066 43.557 42.059 -0.947 0.000 1.287 2 L HN 0.877 nan 8.230 nan 0.000 0.435 3 S N -0.377 115.255 115.700 -0.113 0.000 2.645 3 S HA 0.215 4.685 4.470 -0.000 0.000 0.266 3 S C 0.943 175.608 174.600 0.108 0.000 1.258 3 S CA -0.205 58.005 58.200 0.017 0.000 0.990 3 S CB 0.979 64.177 63.200 -0.004 0.000 0.967 3 S HN 0.649 nan 8.310 nan 0.000 0.556 4 E N 1.363 121.664 120.200 0.168 0.000 2.085 4 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 4 E C 1.973 178.675 176.600 0.168 0.000 0.994 4 E CA 1.877 58.410 56.400 0.221 0.000 0.801 4 E CB -1.122 28.666 29.700 0.146 0.000 0.743 4 E HN 0.859 nan 8.360 nan 0.000 0.453 5 G N -0.175 108.675 108.800 0.085 0.000 2.484 5 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.218 5 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.218 5 G C 1.246 176.168 174.900 0.037 0.000 1.130 5 G CA 0.622 45.756 45.100 0.057 0.000 0.784 5 G HN 0.331 nan 8.290 nan 0.000 0.543 6 E N -0.454 119.732 120.200 -0.023 0.000 2.107 6 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 6 E C 2.099 178.645 176.600 -0.090 0.000 0.982 6 E CA 0.413 56.742 56.400 -0.118 0.000 0.809 6 E CB -0.155 29.383 29.700 -0.270 0.000 0.756 6 E HN 0.689 nan 8.360 nan 0.000 0.459 7 W N 1.791 123.117 121.300 0.043 0.000 2.402 7 W HA -0.121 4.543 4.660 0.007 0.000 0.286 7 W C 2.364 178.920 176.519 0.063 0.000 1.221 7 W CA 0.560 57.934 57.345 0.049 0.000 1.257 7 W CB 0.126 29.611 29.460 0.041 0.000 1.120 7 W HN 0.099 nan 8.180 nan 0.000 0.551 8 Q N 0.123 120.084 119.800 0.269 0.000 2.119 8 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 8 Q C 2.087 178.214 176.000 0.211 0.000 0.972 8 Q CA 1.242 57.171 55.803 0.209 0.000 0.847 8 Q CB -0.479 28.344 28.738 0.142 0.000 0.903 8 Q HN 0.399 nan 8.270 nan 0.000 0.433 9 L N -0.372 120.947 121.223 0.160 0.000 2.201 9 L HA -0.125 4.214 4.340 -0.000 0.000 0.212 9 L C 2.203 179.221 176.870 0.247 0.000 1.105 9 L CA 0.431 55.376 54.840 0.175 0.000 0.775 9 L CB -0.269 41.840 42.059 0.083 0.000 0.913 9 L HN 0.061 nan 8.230 nan 0.000 0.440 10 V N 0.007 120.059 119.914 0.230 0.000 2.379 10 V HA -0.210 3.909 4.120 -0.000 0.000 0.245 10 V C 2.282 178.564 176.094 0.313 0.000 1.044 10 V CA 1.418 63.878 62.300 0.267 0.000 1.036 10 V CB -0.125 31.851 31.823 0.254 0.000 0.664 10 V HN 0.343 nan 8.190 nan 0.000 0.453 11 L N -0.622 120.779 121.223 0.297 0.000 2.217 11 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 11 L C 2.489 179.493 176.870 0.223 0.000 1.107 11 L CA 1.624 56.621 54.840 0.261 0.000 0.783 11 L CB -0.680 41.508 42.059 0.215 0.000 0.919 11 L HN 0.490 nan 8.230 nan 0.000 0.442 12 H N -0.518 118.641 119.070 0.148 0.000 2.333 12 H HA -0.145 4.411 4.556 -0.001 0.000 0.302 12 H C 2.119 177.489 175.328 0.070 0.000 1.075 12 H CA 1.807 57.913 56.048 0.097 0.000 1.348 12 H CB 0.043 29.858 29.762 0.088 0.000 1.393 12 H HN 0.027 nan 8.280 nan 0.000 0.509 13 V N 0.497 120.466 119.914 0.090 0.000 2.667 13 V HA -0.146 3.974 4.120 -0.000 0.000 0.252 13 V C 2.017 178.017 176.094 -0.158 0.000 1.065 13 V CA 1.511 63.779 62.300 -0.053 0.000 1.083 13 V CB -0.639 31.277 31.823 0.155 0.000 0.692 13 V HN 0.697 nan 8.190 nan 0.000 0.468 14 W N 0.483 121.699 121.300 -0.139 0.000 2.363 14 W HA -0.194 4.464 4.660 -0.003 0.000 0.296 14 W C 2.314 178.702 176.519 -0.219 0.000 1.212 14 W CA 1.679 58.928 57.345 -0.160 0.000 1.260 14 W CB -0.290 29.127 29.460 -0.073 0.000 1.131 14 W HN 0.429 nan 8.180 nan 0.000 0.530 15 A N 1.018 123.754 122.820 -0.140 0.000 1.940 15 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 15 A C 2.009 179.387 177.584 -0.343 0.000 1.176 15 A CA 1.984 53.904 52.037 -0.195 0.000 0.631 15 A CB -0.721 18.186 19.000 -0.155 0.000 0.814 15 A HN 0.202 nan 8.150 nan 0.000 0.446 16 K N -0.322 119.797 120.400 -0.469 0.000 2.097 16 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 16 K C 1.922 178.132 176.600 -0.650 0.000 1.050 16 K CA 1.317 57.286 56.287 -0.529 0.000 0.938 16 K CB -0.776 31.227 32.500 -0.828 0.000 0.718 16 K HN 0.366 nan 8.250 nan 0.000 0.442 17 V N 2.086 121.428 119.914 -0.954 0.000 2.407 17 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 17 V C 2.095 177.645 176.094 -0.907 0.000 1.055 17 V CA 1.614 63.104 62.300 -1.351 0.000 1.049 17 V CB -0.491 30.333 31.823 -1.666 0.000 0.662 17 V HN 0.355 nan 8.190 nan 0.000 0.455 18 E N 0.077 119.873 120.200 -0.674 0.000 2.265 18 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 18 E C 2.091 178.555 176.600 -0.228 0.000 0.996 18 E CA 1.006 57.185 56.400 -0.368 0.000 0.832 18 E CB -0.187 29.383 29.700 -0.216 0.000 0.756 18 E HN 0.623 nan 8.360 nan 0.000 0.491 19 A N 0.877 123.567 122.820 -0.217 0.000 2.235 19 A HA -0.071 4.249 4.320 -0.000 0.000 0.208 19 A C 0.620 178.173 177.584 -0.051 0.000 1.172 19 A CA 0.664 52.641 52.037 -0.101 0.000 0.786 19 A CB 0.343 19.305 19.000 -0.063 0.000 0.804 19 A HN 0.092 nan 8.150 nan 0.000 0.479 20 D N -1.518 118.849 120.400 -0.055 0.000 3.250 20 D HA 0.202 4.842 4.640 -0.000 0.000 0.252 20 D C 0.670 177.016 176.300 0.077 0.000 1.342 20 D CA -0.154 53.878 54.000 0.054 0.000 0.807 20 D CB -0.046 40.842 40.800 0.147 0.000 1.449 20 D HN -0.136 nan 8.370 nan 0.000 0.610 21 V N 1.094 120.979 119.914 -0.048 0.000 2.295 21 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 21 V C 2.697 178.793 176.094 0.003 0.000 1.049 21 V CA 2.205 64.463 62.300 -0.070 0.000 1.024 21 V CB -0.800 30.988 31.823 -0.059 0.000 0.648 21 V HN 0.533 nan 8.190 nan 0.000 0.447 22 A N 0.699 123.521 122.820 0.004 0.000 1.917 22 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 22 A C 2.421 180.001 177.584 -0.005 0.000 1.182 22 A CA 2.271 54.307 52.037 -0.001 0.000 0.633 22 A CB -1.307 17.691 19.000 -0.004 0.000 0.819 22 A HN 0.548 nan 8.150 nan 0.000 0.448 23 G N -1.619 107.186 108.800 0.008 0.000 2.402 23 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.216 23 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.216 23 G C 1.386 176.233 174.900 -0.087 0.000 1.162 23 G CA 1.219 46.290 45.100 -0.048 0.000 0.777 23 G HN 0.680 nan 8.290 nan 0.000 0.539 24 H N 0.191 119.198 119.070 -0.106 0.000 2.389 24 H HA 0.044 4.599 4.556 -0.001 0.000 0.299 24 H C 2.805 178.069 175.328 -0.106 0.000 1.081 24 H CA 1.288 57.265 56.048 -0.119 0.000 1.345 24 H CB -0.304 29.357 29.762 -0.167 0.000 1.393 24 H HN 0.352 nan 8.280 nan 0.000 0.520 25 G N -0.075 108.744 108.800 0.031 0.000 2.422 25 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 25 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 25 G C 1.535 176.392 174.900 -0.071 0.000 1.146 25 G CA 0.544 45.627 45.100 -0.028 0.000 0.769 25 G HN 0.389 nan 8.290 nan 0.000 0.547 26 Q N -0.157 119.600 119.800 -0.072 0.000 2.079 26 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 26 Q C 2.191 178.133 176.000 -0.098 0.000 0.974 26 Q CA 1.206 56.953 55.803 -0.094 0.000 0.840 26 Q CB -0.016 28.673 28.738 -0.081 0.000 0.898 26 Q HN 0.312 nan 8.270 nan 0.000 0.430 27 D N 0.522 120.867 120.400 -0.092 0.000 2.149 27 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 27 D C 1.741 178.001 176.300 -0.066 0.000 0.990 27 D CA 0.966 54.916 54.000 -0.082 0.000 0.839 27 D CB -0.109 40.627 40.800 -0.107 0.000 0.948 27 D HN 0.253 nan 8.370 nan 0.000 0.460 28 I N 0.210 120.741 120.570 -0.065 0.000 2.179 28 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 28 I C 2.317 178.344 176.117 -0.151 0.000 1.088 28 I CA 0.745 62.010 61.300 -0.058 0.000 1.357 28 I CB -0.134 37.852 38.000 -0.024 0.000 1.051 28 I HN -0.009 nan 8.210 nan 0.000 0.409 29 L N 0.201 121.288 121.223 -0.227 0.000 2.093 29 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 29 L C 2.472 179.019 176.870 -0.538 0.000 1.085 29 L CA 1.214 55.766 54.840 -0.481 0.000 0.755 29 L CB -0.319 41.444 42.059 -0.493 0.000 0.904 29 L HN 0.221 nan 8.230 nan 0.000 0.435 30 I N -0.487 119.950 120.570 -0.221 0.000 2.315 30 I HA -0.265 3.904 4.170 -0.000 0.000 0.248 30 I C 2.794 178.875 176.117 -0.061 0.000 1.117 30 I CA 0.768 62.031 61.300 -0.062 0.000 1.404 30 I CB -0.205 37.773 38.000 -0.037 0.000 1.071 30 I HN 0.260 nan 8.210 nan 0.000 0.419 31 R N 1.717 122.159 120.500 -0.097 0.000 2.070 31 R HA -0.206 4.134 4.340 -0.000 0.000 0.233 31 R C 2.200 178.449 176.300 -0.085 0.000 1.137 31 R CA 1.775 57.822 56.100 -0.088 0.000 0.945 31 R CB -1.121 29.141 30.300 -0.063 0.000 0.845 31 R HN 0.237 nan 8.270 nan 0.000 0.430 32 L N -0.162 120.984 121.223 -0.128 0.000 1.990 32 L HA -0.148 4.192 4.340 -0.000 0.000 0.213 32 L C 2.019 178.903 176.870 0.023 0.000 1.072 32 L CA 1.925 56.720 54.840 -0.075 0.000 0.755 32 L CB -0.641 41.291 42.059 -0.211 0.000 0.889 32 L HN 0.201 nan 8.230 nan 0.000 0.432 33 F N -0.310 119.660 119.950 0.032 0.000 2.186 33 F HA -0.156 4.371 4.527 0.000 0.000 0.299 33 F C 2.732 178.528 175.800 -0.007 0.000 1.090 33 F CA 1.222 59.241 58.000 0.031 0.000 1.307 33 F CB -1.452 37.553 39.000 0.009 0.000 1.019 33 F HN -0.070 nan 8.300 nan 0.000 0.489 34 K N 0.168 120.662 120.400 0.156 0.000 2.026 34 K HA -0.118 4.201 4.320 -0.000 0.000 0.208 34 K C 2.335 178.892 176.600 -0.070 0.000 1.048 34 K CA 1.455 57.760 56.287 0.030 0.000 0.929 34 K CB -0.960 31.533 32.500 -0.011 0.000 0.713 34 K HN 0.469 nan 8.250 nan 0.000 0.439 35 S N -0.643 114.966 115.700 -0.150 0.000 2.436 35 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 35 S C 0.681 174.859 174.600 -0.704 0.000 1.014 35 S CA 0.587 58.543 58.200 -0.407 0.000 0.950 35 S CB -0.117 62.784 63.200 -0.498 0.000 0.784 35 S HN 0.505 nan 8.310 nan 0.000 0.504 36 H N 0.690 119.681 119.070 -0.132 0.000 2.538 36 H HA 0.272 4.826 4.556 -0.002 0.000 0.239 36 H C -2.478 172.864 175.328 0.023 0.000 1.401 36 H CA -1.620 54.344 56.048 -0.141 0.000 1.499 36 H CB 1.039 30.616 29.762 -0.308 0.000 1.624 36 H HN 0.169 nan 8.280 nan 0.000 0.524 37 P HA -0.164 nan 4.420 nan 0.000 0.222 37 P C 1.619 179.003 177.300 0.140 0.000 1.147 37 P CA 0.980 64.159 63.100 0.130 0.000 0.790 37 P CB 0.424 32.165 31.700 0.068 0.000 0.780 38 E N 0.410 120.701 120.200 0.153 0.000 2.204 38 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 38 E C 1.405 178.086 176.600 0.134 0.000 0.990 38 E CA 1.971 58.470 56.400 0.165 0.000 0.821 38 E CB -1.659 28.181 29.700 0.232 0.000 0.750 38 E HN 0.324 nan 8.360 nan 0.000 0.477 39 T N -0.663 113.929 114.554 0.064 0.000 2.995 39 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 39 T C 1.956 176.861 174.700 0.342 0.000 1.091 39 T CA 0.752 62.851 62.100 -0.002 0.000 1.128 39 T CB -0.322 68.551 68.868 0.009 0.000 0.891 39 T HN 0.094 nan 8.240 nan 0.000 0.492 40 L N 1.493 122.891 121.223 0.292 0.000 2.079 40 L HA 0.035 4.375 4.340 -0.000 0.000 0.210 40 L C 2.355 179.318 176.870 0.155 0.000 1.081 40 L CA 1.739 56.631 54.840 0.086 0.000 0.752 40 L CB -0.824 41.072 42.059 -0.272 0.000 0.896 40 L HN 0.140 nan 8.230 nan 0.000 0.433 41 E N -0.393 119.883 120.200 0.126 0.000 2.331 41 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 41 E C 1.890 178.530 176.600 0.065 0.000 1.008 41 E CA 0.714 57.169 56.400 0.091 0.000 0.843 41 E CB -0.121 29.633 29.700 0.091 0.000 0.761 41 E HN 0.348 nan 8.360 nan 0.000 0.507 42 K N -0.416 120.018 120.400 0.057 0.000 2.439 42 K HA -0.015 4.305 4.320 -0.000 0.000 0.197 42 K C -0.253 176.134 176.600 -0.355 0.000 1.041 42 K CA 0.379 56.567 56.287 -0.166 0.000 0.970 42 K CB 0.105 32.419 32.500 -0.309 0.000 0.773 42 K HN 0.160 nan 8.250 nan 0.000 0.479 43 F N 1.609 121.530 119.950 -0.049 0.000 2.307 43 F HA 0.121 4.648 4.527 -0.001 0.000 0.369 43 F C 0.642 176.304 175.800 -0.230 0.000 1.076 43 F CA -0.947 56.938 58.000 -0.191 0.000 1.149 43 F CB 1.073 39.981 39.000 -0.153 0.000 1.410 43 F HN -0.101 nan 8.300 nan 0.000 0.481 44 D N 1.113 121.459 120.400 -0.089 0.000 2.149 44 D HA -0.206 4.433 4.640 -0.000 0.000 0.198 44 D C 2.421 178.612 176.300 -0.181 0.000 0.990 44 D CA 1.339 55.275 54.000 -0.107 0.000 0.839 44 D CB -0.303 40.434 40.800 -0.105 0.000 0.948 44 D HN 0.495 nan 8.370 nan 0.000 0.460 45 R N 0.714 121.035 120.500 -0.298 0.000 2.091 45 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 45 R C 2.103 178.234 176.300 -0.281 0.000 1.136 45 R CA 1.699 57.543 56.100 -0.426 0.000 0.959 45 R CB -1.826 nan 30.300 nan 0.000 0.856 45 R HN 0.303 nan 8.270 nan 0.000 0.437 46 F N 0.525 120.445 119.950 -0.050 0.000 2.656 46 F HA 0.218 4.744 4.527 -0.001 0.000 0.291 46 F C 2.921 178.692 175.800 -0.048 0.000 1.122 46 F CA 0.129 58.086 58.000 -0.071 0.000 1.427 46 F CB -0.734 38.131 39.000 -0.224 0.000 1.125 46 F HN 0.408 nan 8.300 nan 0.000 0.583 47 K N 0.812 121.257 120.400 0.074 0.000 2.127 47 K HA -0.269 4.051 4.320 -0.000 0.000 0.212 47 K C 1.653 178.329 176.600 0.126 0.000 1.050 47 K CA 2.417 58.731 56.287 0.044 0.000 0.929 47 K CB -2.266 nan 32.500 nan 0.000 0.715 47 K HN 0.666 nan 8.250 nan 0.000 0.457 48 H N -0.401 118.675 119.070 0.010 0.000 2.553 48 H HA 0.254 4.810 4.556 -0.001 0.000 0.269 48 H C 0.237 175.566 175.328 0.002 0.000 1.011 48 H CA -0.420 55.632 56.048 0.006 0.000 1.150 48 H CB -1.090 28.681 29.762 0.014 0.000 1.339 48 H HN 0.392 nan 8.280 nan 0.000 0.604 49 L N 1.607 122.940 121.223 0.183 0.000 2.342 49 L HA 0.149 4.489 4.340 -0.000 0.000 0.285 49 L C 1.044 177.891 176.870 -0.039 0.000 1.095 49 L CA -0.121 54.716 54.840 -0.004 0.000 0.843 49 L CB 0.884 42.955 42.059 0.020 0.000 1.201 49 L HN 0.134 nan 8.230 nan 0.000 0.445 50 K N 0.934 121.293 120.400 -0.068 0.000 2.243 50 K HA 0.017 4.337 4.320 -0.000 0.000 0.201 50 K C 0.695 177.275 176.600 -0.034 0.000 1.051 50 K CA 0.732 56.992 56.287 -0.044 0.000 0.970 50 K CB 0.259 32.733 32.500 -0.043 0.000 0.755 50 K HN 0.773 nan 8.250 nan 0.000 0.465 51 T N -3.712 110.819 114.554 -0.038 0.000 2.812 51 T HA 0.180 4.530 4.350 -0.000 0.000 0.294 51 T C 0.643 175.327 174.700 -0.026 0.000 1.159 51 T CA -0.964 61.120 62.100 -0.028 0.000 1.008 51 T CB 1.827 70.676 68.868 -0.032 0.000 1.289 51 T HN 0.034 nan 8.240 nan 0.000 0.514 52 E N 0.213 120.401 120.200 -0.020 0.000 2.072 52 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 52 E C 2.240 178.824 176.600 -0.027 0.000 0.985 52 E CA 1.227 57.617 56.400 -0.018 0.000 0.801 52 E CB -0.518 29.171 29.700 -0.019 0.000 0.750 52 E HN 0.720 nan 8.360 nan 0.000 0.452 53 A N 1.075 123.877 122.820 -0.031 0.000 1.877 53 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 53 A C 2.011 179.572 177.584 -0.038 0.000 1.186 53 A CA 1.700 53.717 52.037 -0.034 0.000 0.620 53 A CB -0.546 18.435 19.000 -0.032 0.000 0.822 53 A HN 0.344 nan 8.150 nan 0.000 0.443 54 E N -1.089 119.085 120.200 -0.044 0.000 2.204 54 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 54 E C 2.012 178.580 176.600 -0.052 0.000 0.989 54 E CA 0.824 57.192 56.400 -0.054 0.000 0.824 54 E CB -0.151 29.503 29.700 -0.075 0.000 0.756 54 E HN 0.667 nan 8.360 nan 0.000 0.477 55 M N 0.202 119.775 119.600 -0.046 0.000 2.132 55 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 55 M C 2.158 178.419 176.300 -0.065 0.000 1.065 55 M CA 1.286 56.554 55.300 -0.054 0.000 1.122 55 M CB 0.019 32.606 32.600 -0.021 0.000 1.365 55 M HN -0.096 nan 8.290 nan 0.000 0.411 56 K N 0.056 120.426 120.400 -0.051 0.000 2.103 56 K HA -0.121 4.198 4.320 -0.000 0.000 0.207 56 K C 1.803 178.376 176.600 -0.045 0.000 1.048 56 K CA 1.553 57.809 56.287 -0.051 0.000 0.930 56 K CB -0.179 32.294 32.500 -0.044 0.000 0.716 56 K HN 0.312 nan 8.250 nan 0.000 0.444 57 A N 0.889 123.685 122.820 -0.039 0.000 2.206 57 A HA -0.021 4.299 4.320 -0.000 0.000 0.211 57 A C 1.063 178.636 177.584 -0.020 0.000 1.158 57 A CA 0.240 52.260 52.037 -0.028 0.000 0.761 57 A CB 0.010 18.994 19.000 -0.026 0.000 0.801 57 A HN 0.174 nan 8.150 nan 0.000 0.473 58 S N -0.135 115.547 115.700 -0.030 0.000 2.448 58 S HA 0.172 4.642 4.470 -0.000 0.000 0.279 58 S C 0.841 175.436 174.600 -0.009 0.000 1.195 58 S CA -0.289 57.905 58.200 -0.010 0.000 1.051 58 S CB 0.714 63.898 63.200 -0.027 0.000 0.948 58 S HN 0.509 nan 8.310 nan 0.000 0.493 59 E N 3.173 123.389 120.200 0.027 0.000 2.077 59 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 59 E C 0.823 177.461 176.600 0.065 0.000 0.989 59 E CA 1.375 57.797 56.400 0.038 0.000 0.800 59 E CB -0.001 29.727 29.700 0.047 0.000 0.746 59 E HN 0.785 nan 8.360 nan 0.000 0.452 60 D N 0.220 120.688 120.400 0.112 0.000 2.104 60 D HA -0.168 4.471 4.640 -0.000 0.000 0.194 60 D C 1.841 178.248 176.300 0.178 0.000 0.994 60 D CA 0.552 54.684 54.000 0.220 0.000 0.830 60 D CB -0.192 40.824 40.800 0.360 0.000 0.959 60 D HN 0.139 nan 8.370 nan 0.000 0.452 61 L N 1.186 122.340 121.223 -0.114 0.000 2.083 61 L HA -0.093 4.246 4.340 -0.000 0.000 0.209 61 L C 1.932 178.713 176.870 -0.148 0.000 1.083 61 L CA 1.801 56.347 54.840 -0.489 0.000 0.752 61 L CB -0.777 40.952 42.059 -0.551 0.000 0.899 61 L HN -0.061 nan 8.230 nan 0.000 0.433 62 K N -0.354 120.005 120.400 -0.068 0.000 2.057 62 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 62 K C 2.126 178.739 176.600 0.020 0.000 1.050 62 K CA 1.372 57.640 56.287 -0.031 0.000 0.935 62 K CB 0.045 32.531 32.500 -0.023 0.000 0.715 62 K HN 0.281 nan 8.250 nan 0.000 0.439 63 K N -0.539 119.904 120.400 0.072 0.000 2.097 63 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 63 K C 2.169 178.864 176.600 0.159 0.000 1.049 63 K CA 1.650 58.001 56.287 0.106 0.000 0.933 63 K CB -0.291 32.284 32.500 0.125 0.000 0.717 63 K HN 0.246 nan 8.250 nan 0.000 0.442 64 H N 0.240 119.385 119.070 0.125 0.000 2.321 64 H HA -0.055 4.500 4.556 -0.000 0.000 0.300 64 H C 1.995 177.388 175.328 0.108 0.000 1.087 64 H CA 2.001 58.155 56.048 0.177 0.000 1.319 64 H CB -0.701 29.272 29.762 0.351 0.000 1.379 64 H HN 0.220 nan 8.280 nan 0.000 0.501 65 G N 0.114 108.853 108.800 -0.102 0.000 2.556 65 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.220 65 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.220 65 G C 1.893 176.733 174.900 -0.100 0.000 1.156 65 G CA 1.778 46.789 45.100 -0.148 0.000 0.766 65 G HN 0.414 nan 8.290 nan 0.000 0.583 66 V N 0.558 120.450 119.914 -0.037 0.000 2.407 66 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 66 V C 3.104 179.201 176.094 0.004 0.000 1.055 66 V CA 2.300 64.598 62.300 -0.003 0.000 1.049 66 V CB -0.853 30.980 31.823 0.016 0.000 0.662 66 V HN 0.405 nan 8.190 nan 0.000 0.455 67 T N 0.019 114.570 114.554 -0.005 0.000 2.708 67 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 67 T C 1.981 176.674 174.700 -0.011 0.000 1.037 67 T CA 1.724 63.837 62.100 0.021 0.000 1.146 67 T CB -0.194 68.723 68.868 0.082 0.000 0.865 67 T HN 0.271 nan 8.240 nan 0.000 0.435 68 V N 1.578 121.418 119.914 -0.124 0.000 2.255 68 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 68 V C 2.500 178.598 176.094 0.007 0.000 1.051 68 V CA 1.601 63.853 62.300 -0.080 0.000 1.018 68 V CB -0.663 31.055 31.823 -0.176 0.000 0.641 68 V HN 0.438 nan 8.190 nan 0.000 0.445 69 L N -0.642 120.598 121.223 0.027 0.000 2.141 69 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 69 L C 2.603 179.585 176.870 0.188 0.000 1.094 69 L CA 1.681 56.610 54.840 0.148 0.000 0.763 69 L CB -0.843 41.290 42.059 0.124 0.000 0.908 69 L HN 0.349 nan 8.230 nan 0.000 0.437 70 T N -0.250 114.368 114.554 0.107 0.000 2.777 70 T HA -0.142 4.207 4.350 -0.000 0.000 0.266 70 T C 1.976 176.708 174.700 0.054 0.000 1.040 70 T CA 1.394 63.550 62.100 0.094 0.000 1.141 70 T CB -0.067 68.840 68.868 0.064 0.000 0.868 70 T HN 0.454 nan 8.240 nan 0.000 0.444 71 A N 1.149 123.992 122.820 0.038 0.000 1.873 71 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 71 A C 2.206 179.758 177.584 -0.053 0.000 1.186 71 A CA 1.197 53.244 52.037 0.016 0.000 0.616 71 A CB -0.919 18.113 19.000 0.053 0.000 0.823 71 A HN 0.407 nan 8.150 nan 0.000 0.442 72 L N 0.395 121.565 121.223 -0.089 0.000 2.021 72 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 72 L C 2.414 179.028 176.870 -0.426 0.000 1.074 72 L CA 2.584 57.256 54.840 -0.279 0.000 0.760 72 L CB -1.115 40.771 42.059 -0.289 0.000 0.889 72 L HN 0.332 nan 8.230 nan 0.000 0.433 73 G N -1.489 107.102 108.800 -0.348 0.000 2.418 73 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.217 73 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.217 73 G C 1.604 176.311 174.900 -0.322 0.000 1.158 73 G CA 0.913 45.690 45.100 -0.538 0.000 0.771 73 G HN 0.689 nan 8.290 nan 0.000 0.545 74 A N 0.705 123.436 122.820 -0.148 0.000 1.902 74 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 74 A C 2.401 179.913 177.584 -0.119 0.000 1.181 74 A CA 1.338 53.317 52.037 -0.097 0.000 0.623 74 A CB -0.359 18.620 19.000 -0.035 0.000 0.818 74 A HN 0.386 nan 8.150 nan 0.000 0.443 75 I N -0.208 120.276 120.570 -0.143 0.000 2.127 75 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 75 I C 2.358 178.395 176.117 -0.133 0.000 1.075 75 I CA 1.407 62.640 61.300 -0.112 0.000 1.334 75 I CB -0.395 37.505 38.000 -0.168 0.000 1.040 75 I HN 0.302 nan 8.210 nan 0.000 0.405 76 L N 0.319 121.384 121.223 -0.264 0.000 2.129 76 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 76 L C 2.286 179.014 176.870 -0.237 0.000 1.087 76 L CA 1.476 56.190 54.840 -0.210 0.000 0.757 76 L CB -0.713 41.121 42.059 -0.375 0.000 0.896 76 L HN 0.204 nan 8.230 nan 0.000 0.434 77 K N -0.178 120.079 120.400 -0.238 0.000 2.515 77 K HA -0.083 4.236 4.320 -0.000 0.000 0.196 77 K C 1.675 178.141 176.600 -0.224 0.000 1.038 77 K CA 0.474 56.644 56.287 -0.194 0.000 0.967 77 K CB 0.111 32.531 32.500 -0.132 0.000 0.780 77 K HN 0.127 nan 8.250 nan 0.000 0.483 78 K N 0.874 121.140 120.400 -0.224 0.000 2.426 78 K HA 0.015 4.335 4.320 -0.000 0.000 0.193 78 K C -0.172 176.219 176.600 -0.349 0.000 1.028 78 K CA 0.313 56.485 56.287 -0.192 0.000 1.047 78 K CB 0.198 32.676 32.500 -0.036 0.000 0.821 78 K HN 0.081 nan 8.250 nan 0.000 0.513 79 K N 0.319 120.223 120.400 -0.827 0.000 3.490 79 K HA -0.272 4.048 4.320 -0.000 0.000 0.273 79 K C 0.748 176.856 176.600 -0.819 0.000 0.916 79 K CA 0.290 55.485 56.287 -1.820 0.000 0.718 79 K CB -1.961 29.646 32.500 -1.488 0.000 1.477 79 K HN 0.469 nan 8.250 nan 0.000 0.452 80 G N -0.002 108.548 108.800 -0.418 0.000 2.345 80 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 80 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 80 G C 0.028 174.525 174.900 -0.673 0.000 1.058 80 G CA 0.127 45.072 45.100 -0.257 0.000 0.632 80 G HN 0.633 nan 8.290 nan 0.000 0.508 81 H N 2.000 120.847 119.070 -0.371 0.000 2.768 81 H HA 0.227 4.783 4.556 -0.000 0.000 0.228 81 H C 0.973 176.187 175.328 -0.190 0.000 1.812 81 H CA 0.689 56.565 56.048 -0.286 0.000 1.273 81 H CB -0.712 28.942 29.762 -0.180 0.000 1.631 81 H HN 0.836 nan 8.280 nan 0.000 0.526 82 H N 0.138 119.209 119.070 0.002 0.000 2.475 82 H HA 0.073 4.628 4.556 -0.001 0.000 0.276 82 H C 0.599 175.938 175.328 0.018 0.000 1.126 82 H CA -0.346 55.708 56.048 0.011 0.000 1.023 82 H CB 0.541 30.311 29.762 0.013 0.000 1.669 82 H HN 0.265 nan 8.280 nan 0.000 0.573 83 E N 1.717 122.030 120.200 0.189 0.000 2.085 83 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 83 E C 2.078 178.742 176.600 0.107 0.000 0.994 83 E CA 1.196 57.687 56.400 0.152 0.000 0.801 83 E CB -0.609 29.128 29.700 0.061 0.000 0.743 83 E HN 0.524 nan 8.360 nan 0.000 0.453 84 A N 1.621 124.491 122.820 0.085 0.000 1.858 84 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 84 A C 2.143 179.768 177.584 0.068 0.000 1.190 84 A CA 1.916 53.991 52.037 0.063 0.000 0.617 84 A CB -0.595 18.434 19.000 0.048 0.000 0.827 84 A HN 0.234 nan 8.150 nan 0.000 0.443 85 E N -0.402 119.848 120.200 0.083 0.000 2.051 85 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 85 E C 1.942 178.584 176.600 0.070 0.000 0.991 85 E CA 1.229 57.672 56.400 0.072 0.000 0.799 85 E CB -0.359 29.384 29.700 0.072 0.000 0.748 85 E HN 0.574 nan 8.360 nan 0.000 0.449 86 L N 0.728 121.997 121.223 0.076 0.000 2.093 86 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 86 L C 2.038 178.931 176.870 0.037 0.000 1.085 86 L CA 1.455 56.318 54.840 0.038 0.000 0.755 86 L CB -0.030 42.029 42.059 -0.000 0.000 0.904 86 L HN -0.001 nan 8.230 nan 0.000 0.435 87 K N -0.120 120.311 120.400 0.052 0.000 2.044 87 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 87 K C -0.298 176.333 176.600 0.052 0.000 1.049 87 K CA 2.097 58.412 56.287 0.047 0.000 0.927 87 K CB -1.369 31.159 32.500 0.046 0.000 0.713 87 K HN 0.380 nan 8.250 nan 0.000 0.443 88 P HA -0.166 nan 4.420 nan 0.000 0.216 88 P C 1.549 178.896 177.300 0.079 0.000 1.150 88 P CA 1.238 64.374 63.100 0.060 0.000 0.837 88 P CB -0.043 31.691 31.700 0.058 0.000 0.786 89 L N -1.048 120.230 121.223 0.092 0.000 2.044 89 L HA -0.093 4.246 4.340 -0.000 0.000 0.205 89 L C 2.547 179.499 176.870 0.138 0.000 1.075 89 L CA 1.540 56.454 54.840 0.123 0.000 0.747 89 L CB -1.012 41.116 42.059 0.115 0.000 0.903 89 L HN -0.043 nan 8.230 nan 0.000 0.435 90 A N -0.313 122.565 122.820 0.096 0.000 1.902 90 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 90 A C 2.410 180.140 177.584 0.243 0.000 1.181 90 A CA 2.164 54.323 52.037 0.203 0.000 0.623 90 A CB -0.928 18.130 19.000 0.097 0.000 0.818 90 A HN 0.476 nan 8.150 nan 0.000 0.443 91 Q N -0.314 119.557 119.800 0.117 0.000 2.061 91 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 91 Q C 2.491 178.488 176.000 -0.004 0.000 0.984 91 Q CA 2.807 58.640 55.803 0.050 0.000 0.846 91 Q CB -1.420 27.333 28.738 0.025 0.000 0.902 91 Q HN 1.191 nan 8.270 nan 0.000 0.421 92 S N -0.945 114.764 115.700 0.015 0.000 2.406 92 S HA 0.140 4.610 4.470 -0.000 0.000 0.228 92 S C 2.254 176.812 174.600 -0.070 0.000 1.020 92 S CA 1.325 59.480 58.200 -0.074 0.000 0.965 92 S CB -0.406 62.788 63.200 -0.010 0.000 0.798 92 S HN 0.793 nan 8.310 nan 0.000 0.488 93 G N 0.329 109.199 108.800 0.116 0.000 2.551 93 G HA2 0.361 4.321 3.960 -0.000 0.000 0.216 93 G HA3 0.361 4.321 3.960 -0.000 0.000 0.216 93 G C 1.481 176.194 174.900 -0.311 0.000 1.137 93 G CA 0.486 45.659 45.100 0.122 0.000 0.798 93 G HN 0.719 nan 8.290 nan 0.000 0.536 94 A N 0.664 123.271 122.820 -0.356 0.000 1.878 94 A HA 0.090 4.410 4.320 -0.000 0.000 0.213 94 A C 2.565 179.808 177.584 -0.568 0.000 1.192 94 A CA 2.310 53.914 52.037 -0.723 0.000 0.619 94 A CB -0.736 18.068 19.000 -0.327 0.000 0.837 94 A HN 0.424 nan 8.150 nan 0.000 0.446 95 T N -2.813 111.546 114.554 -0.326 0.000 3.009 95 T HA 0.074 4.424 4.350 -0.000 0.000 0.258 95 T C 1.825 176.350 174.700 -0.292 0.000 1.063 95 T CA 1.497 63.432 62.100 -0.274 0.000 1.139 95 T CB 0.014 68.782 68.868 -0.167 0.000 0.890 95 T HN 0.392 nan 8.240 nan 0.000 0.471 96 K N -0.764 119.429 120.400 -0.345 0.000 2.214 96 K HA 0.100 4.420 4.320 -0.000 0.000 0.210 96 K C 2.361 178.750 176.600 -0.350 0.000 1.036 96 K CA 0.284 56.332 56.287 -0.399 0.000 0.958 96 K CB 0.143 32.294 32.500 -0.582 0.000 0.973 96 K HN 0.336 nan 8.250 nan 0.000 0.466 97 H N 1.270 120.239 119.070 -0.168 0.000 2.497 97 H HA 0.140 4.696 4.556 -0.000 0.000 0.282 97 H C -0.172 175.035 175.328 -0.202 0.000 1.003 97 H CA 0.595 56.546 56.048 -0.162 0.000 1.307 97 H CB 0.271 29.965 29.762 -0.114 0.000 1.437 97 H HN 0.151 nan 8.280 nan 0.000 0.544 98 K N 0.903 121.163 120.400 -0.233 0.000 3.939 98 K HA -0.124 4.195 4.320 -0.000 0.000 0.281 98 K C -0.798 175.722 176.600 -0.135 0.000 0.981 98 K CA 0.229 56.240 56.287 -0.460 0.000 0.833 98 K CB -1.433 30.828 32.500 -0.399 0.000 1.501 98 K HN 0.212 nan 8.250 nan 0.000 0.445 99 I N 2.153 122.728 120.570 0.008 0.000 2.312 99 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 99 I C -1.726 174.548 176.117 0.263 0.000 1.008 99 I CA -2.521 58.887 61.300 0.180 0.000 1.226 99 I CB 0.753 38.923 38.000 0.283 0.000 1.371 99 I HN 0.037 nan 8.210 nan 0.000 0.468 100 P HA 0.165 nan 4.420 nan 0.000 0.271 100 P C 1.255 178.554 177.300 -0.002 0.000 1.218 100 P CA -0.383 62.679 63.100 -0.064 0.000 0.780 100 P CB 1.141 32.591 31.700 -0.417 0.000 0.901 101 I N 0.776 121.355 120.570 0.016 0.000 2.248 101 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 101 I C 2.031 178.083 176.117 -0.108 0.000 1.107 101 I CA 1.809 63.086 61.300 -0.039 0.000 1.373 101 I CB -1.187 36.770 38.000 -0.070 0.000 1.055 101 I HN 0.437 nan 8.210 nan 0.000 0.418 102 K N 0.951 121.226 120.400 -0.207 0.000 2.032 102 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 102 K C 2.208 178.453 176.600 -0.592 0.000 1.048 102 K CA 1.679 57.734 56.287 -0.387 0.000 0.927 102 K CB -0.844 31.420 32.500 -0.394 0.000 0.712 102 K HN 0.388 nan 8.250 nan 0.000 0.441 103 Y N 0.104 120.087 120.300 -0.528 0.000 2.207 103 Y HA -0.196 4.352 4.550 -0.002 0.000 0.287 103 Y C 1.945 177.766 175.900 -0.131 0.000 1.156 103 Y CA 0.621 58.514 58.100 -0.345 0.000 1.182 103 Y CB 0.002 38.442 38.460 -0.033 0.000 0.979 103 Y HN -0.016 nan 8.280 nan 0.000 0.521 104 L N -0.403 120.880 121.223 0.099 0.000 2.217 104 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 104 L C 1.912 178.847 176.870 0.109 0.000 1.107 104 L CA 0.991 55.912 54.840 0.136 0.000 0.783 104 L CB -0.324 41.795 42.059 0.099 0.000 0.919 104 L HN 0.246 nan 8.230 nan 0.000 0.442 105 E N -0.012 120.183 120.200 -0.008 0.000 2.107 105 E HA -0.125 4.224 4.350 -0.000 0.000 0.191 105 E C 2.166 178.890 176.600 0.207 0.000 0.982 105 E CA 0.954 57.391 56.400 0.061 0.000 0.809 105 E CB -0.053 29.659 29.700 0.019 0.000 0.756 105 E HN 0.430 nan 8.360 nan 0.000 0.459 106 F N 0.750 120.698 119.950 -0.004 0.000 2.134 106 F HA -0.180 4.345 4.527 -0.004 0.000 0.299 106 F C 2.482 178.290 175.800 0.013 0.000 1.097 106 F CA 0.213 58.144 58.000 -0.115 0.000 1.264 106 F CB -0.060 38.713 39.000 -0.379 0.000 1.001 106 F HN 0.050 nan 8.300 nan 0.000 0.479 107 I N -0.174 120.558 120.570 0.269 0.000 2.286 107 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 107 I C 2.255 178.476 176.117 0.173 0.000 1.115 107 I CA 1.217 62.629 61.300 0.187 0.000 1.392 107 I CB -0.125 37.978 38.000 0.171 0.000 1.065 107 I HN 0.043 nan 8.210 nan 0.000 0.418 108 S N 0.749 116.561 115.700 0.188 0.000 2.382 108 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 108 S C 1.657 176.367 174.600 0.183 0.000 1.027 108 S CA 1.285 59.589 58.200 0.172 0.000 0.991 108 S CB -0.328 62.975 63.200 0.171 0.000 0.823 108 S HN 0.543 nan 8.310 nan 0.000 0.469 109 E N 1.986 122.307 120.200 0.202 0.000 2.077 109 E HA -0.121 4.228 4.350 -0.000 0.000 0.193 109 E C 2.416 179.138 176.600 0.204 0.000 0.989 109 E CA 1.183 57.705 56.400 0.204 0.000 0.800 109 E CB -0.374 29.457 29.700 0.218 0.000 0.746 109 E HN 0.554 nan 8.360 nan 0.000 0.452 110 A N 1.664 124.589 122.820 0.174 0.000 1.902 110 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 110 A C 2.280 179.967 177.584 0.172 0.000 1.181 110 A CA 1.028 53.154 52.037 0.148 0.000 0.623 110 A CB -0.665 18.382 19.000 0.078 0.000 0.818 110 A HN 0.126 nan 8.150 nan 0.000 0.443 111 I N -0.591 120.069 120.570 0.151 0.000 2.163 111 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 111 I C 2.324 178.530 176.117 0.147 0.000 1.085 111 I CA 1.492 62.876 61.300 0.139 0.000 1.347 111 I CB -0.337 37.752 38.000 0.148 0.000 1.044 111 I HN 0.292 nan 8.210 nan 0.000 0.408 112 I N 0.033 120.730 120.570 0.210 0.000 2.163 112 I HA -0.382 3.788 4.170 -0.000 0.000 0.243 112 I C 2.658 178.925 176.117 0.251 0.000 1.085 112 I CA 1.868 63.339 61.300 0.285 0.000 1.347 112 I CB -0.487 37.706 38.000 0.323 0.000 1.044 112 I HN 0.289 nan 8.210 nan 0.000 0.408 113 H N 0.082 119.249 119.070 0.162 0.000 2.319 113 H HA -0.175 4.379 4.556 -0.003 0.000 0.297 113 H C 2.133 177.512 175.328 0.085 0.000 1.097 113 H CA 2.273 58.403 56.048 0.137 0.000 1.285 113 H CB -0.190 29.625 29.762 0.088 0.000 1.368 113 H HN 0.099 nan 8.280 nan 0.000 0.495 114 V N 0.507 120.404 119.914 -0.028 0.000 2.427 114 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 114 V C 2.662 178.651 176.094 -0.174 0.000 1.051 114 V CA 1.637 63.874 62.300 -0.104 0.000 1.048 114 V CB -0.475 31.352 31.823 0.006 0.000 0.666 114 V HN 0.451 nan 8.190 nan 0.000 0.456 115 L N -0.699 120.415 121.223 -0.181 0.000 2.141 115 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 115 L C 2.515 179.177 176.870 -0.348 0.000 1.094 115 L CA 1.828 56.466 54.840 -0.337 0.000 0.763 115 L CB -0.621 40.870 42.059 -0.947 0.000 0.908 115 L HN 0.477 nan 8.230 nan 0.000 0.437 116 H N -0.653 118.239 119.070 -0.298 0.000 2.403 116 H HA -0.059 4.500 4.556 0.006 0.000 0.298 116 H C 2.398 177.654 175.328 -0.120 0.000 1.059 116 H CA 1.481 57.531 56.048 0.003 0.000 1.363 116 H CB 0.246 30.180 29.762 0.286 0.000 1.410 116 H HN 0.073 nan 8.280 nan 0.000 0.528 117 S N -0.021 115.490 115.700 -0.315 0.000 2.383 117 S HA -0.125 4.344 4.470 -0.000 0.000 0.229 117 S C 2.036 176.419 174.600 -0.362 0.000 1.030 117 S CA 1.513 59.500 58.200 -0.356 0.000 1.002 117 S CB -0.056 62.936 63.200 -0.347 0.000 0.829 117 S HN 0.448 nan 8.310 nan 0.000 0.467 118 R N -0.137 120.103 120.500 -0.434 0.000 2.140 118 R HA 0.134 4.474 4.340 -0.000 0.000 0.213 118 R C 0.400 176.221 176.300 -0.798 0.000 1.059 118 R CA 0.774 56.465 56.100 -0.681 0.000 1.000 118 R CB 0.156 29.896 30.300 -0.932 0.000 0.910 118 R HN 0.461 nan 8.270 nan 0.000 0.455 119 H N -0.990 117.996 119.070 -0.140 0.000 2.674 119 H HA 0.200 4.756 4.556 -0.001 0.000 0.235 119 H C -2.101 173.239 175.328 0.020 0.000 1.330 119 H CA -1.668 54.344 56.048 -0.059 0.000 1.052 119 H CB 0.843 30.574 29.762 -0.052 0.000 1.954 119 H HN 0.059 nan 8.280 nan 0.000 0.566 120 P HA -0.189 nan 4.420 nan 0.000 0.217 120 P C 2.014 179.398 177.300 0.141 0.000 1.162 120 P CA 1.816 64.887 63.100 -0.049 0.000 0.901 120 P CB -0.213 31.361 31.700 -0.210 0.000 0.793 121 G N -0.842 108.017 108.800 0.099 0.000 2.501 121 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 121 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 121 G C 0.985 175.988 174.900 0.172 0.000 1.114 121 G CA 0.775 45.946 45.100 0.119 0.000 0.757 121 G HN 0.280 nan 8.290 nan 0.000 0.559 122 D N -1.242 119.306 120.400 0.246 0.000 2.479 122 D HA 0.143 4.783 4.640 -0.000 0.000 0.218 122 D C -0.654 175.889 176.300 0.405 0.000 1.177 122 D CA -0.344 53.833 54.000 0.294 0.000 0.830 122 D CB 0.546 41.516 40.800 0.283 0.000 1.014 122 D HN 0.217 nan 8.370 nan 0.000 0.503 123 F N 1.469 121.524 119.950 0.174 0.000 2.577 123 F HA 0.364 4.894 4.527 0.005 0.000 0.342 123 F C 0.684 176.601 175.800 0.196 0.000 1.479 123 F CA -0.742 57.380 58.000 0.203 0.000 1.110 123 F CB 0.643 39.814 39.000 0.284 0.000 1.306 123 F HN -0.219 nan 8.300 nan 0.000 0.554 124 G N 0.388 109.216 108.800 0.047 0.000 2.535 124 G HA2 0.414 4.374 3.960 -0.000 0.000 0.282 124 G HA3 0.414 4.374 3.960 -0.000 0.000 0.282 124 G C 1.050 175.832 174.900 -0.197 0.000 1.350 124 G CA -0.036 45.043 45.100 -0.034 0.000 1.039 124 G HN 0.486 nan 8.290 nan 0.000 0.509 125 A N 0.024 122.760 122.820 -0.139 0.000 1.873 125 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 125 A C 2.082 179.562 177.584 -0.173 0.000 1.193 125 A CA 2.599 54.539 52.037 -0.161 0.000 0.629 125 A CB -0.793 18.150 19.000 -0.096 0.000 0.826 125 A HN 0.701 nan 8.150 nan 0.000 0.447 126 D N 0.440 120.766 120.400 -0.124 0.000 2.097 126 D HA -0.059 4.581 4.640 -0.000 0.000 0.195 126 D C 1.850 178.067 176.300 -0.139 0.000 0.989 126 D CA 1.802 55.737 54.000 -0.109 0.000 0.827 126 D CB -0.946 39.812 40.800 -0.070 0.000 0.966 126 D HN 0.424 nan 8.370 nan 0.000 0.456 127 A N 0.207 122.931 122.820 -0.159 0.000 1.930 127 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 127 A C 2.300 179.671 177.584 -0.356 0.000 1.175 127 A CA 1.758 53.706 52.037 -0.148 0.000 0.627 127 A CB -0.917 18.070 19.000 -0.022 0.000 0.815 127 A HN 0.340 nan 8.150 nan 0.000 0.443 128 Q N -0.477 118.900 119.800 -0.705 0.000 2.084 128 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 128 Q C 2.032 177.838 176.000 -0.322 0.000 0.978 128 Q CA 1.717 56.995 55.803 -0.875 0.000 0.844 128 Q CB -0.543 27.686 28.738 -0.848 0.000 0.898 128 Q HN 0.589 nan 8.270 nan 0.000 0.426 129 G N 0.342 108.995 108.800 -0.244 0.000 2.480 129 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.216 129 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.216 129 G C 1.462 176.290 174.900 -0.120 0.000 1.200 129 G CA 1.086 46.098 45.100 -0.146 0.000 0.782 129 G HN 0.519 nan 8.290 nan 0.000 0.554 130 A N 0.203 122.947 122.820 -0.126 0.000 1.892 130 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 130 A C 2.382 179.911 177.584 -0.092 0.000 1.188 130 A CA 2.563 54.521 52.037 -0.132 0.000 0.631 130 A CB -0.448 18.488 19.000 -0.106 0.000 0.822 130 A HN 0.417 nan 8.150 nan 0.000 0.447 131 M N 0.129 119.730 119.600 0.001 0.000 2.117 131 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 131 M C 1.642 177.981 176.300 0.065 0.000 1.065 131 M CA 2.150 57.515 55.300 0.108 0.000 1.114 131 M CB -0.831 31.972 32.600 0.339 0.000 1.361 131 M HN 0.500 nan 8.290 nan 0.000 0.408 132 N N -0.253 118.468 118.700 0.035 0.000 2.094 132 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 132 N C 1.476 176.991 175.510 0.008 0.000 1.023 132 N CA 1.725 54.794 53.050 0.033 0.000 0.857 132 N CB -0.036 38.455 38.487 0.005 0.000 1.013 132 N HN 0.405 nan 8.380 nan 0.000 0.426 133 K N -0.122 120.250 120.400 -0.047 0.000 2.026 133 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 133 K C 2.068 178.625 176.600 -0.071 0.000 1.048 133 K CA 1.212 57.453 56.287 -0.077 0.000 0.929 133 K CB -0.187 32.221 32.500 -0.154 0.000 0.713 133 K HN 0.188 nan 8.250 nan 0.000 0.439 134 A N 1.428 124.177 122.820 -0.120 0.000 1.908 134 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 134 A C 2.116 179.747 177.584 0.080 0.000 1.181 134 A CA 1.394 53.391 52.037 -0.066 0.000 0.627 134 A CB -0.694 18.265 19.000 -0.068 0.000 0.818 134 A HN 0.174 nan 8.150 nan 0.000 0.445 135 L N -1.046 120.219 121.223 0.070 0.000 2.201 135 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 135 L C 2.570 179.558 176.870 0.197 0.000 1.105 135 L CA 1.229 56.143 54.840 0.125 0.000 0.775 135 L CB -0.414 41.709 42.059 0.105 0.000 0.913 135 L HN 0.477 nan 8.230 nan 0.000 0.440 136 E N 0.261 120.532 120.200 0.118 0.000 2.107 136 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 136 E C 2.172 178.831 176.600 0.098 0.000 0.982 136 E CA 0.821 57.277 56.400 0.092 0.000 0.809 136 E CB 0.050 29.778 29.700 0.047 0.000 0.756 136 E HN 0.281 nan 8.360 nan 0.000 0.459 137 L N 0.637 121.933 121.223 0.122 0.000 2.012 137 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 137 L C 2.147 179.147 176.870 0.217 0.000 1.073 137 L CA 1.679 56.618 54.840 0.166 0.000 0.748 137 L CB -0.662 41.524 42.059 0.211 0.000 0.891 137 L HN 0.162 nan 8.230 nan 0.000 0.431 138 F N 0.092 120.065 119.950 0.038 0.000 2.095 138 F HA -0.257 4.268 4.527 -0.003 0.000 0.298 138 F C 2.581 178.332 175.800 -0.082 0.000 1.104 138 F CA 1.684 59.638 58.000 -0.076 0.000 1.232 138 F CB -0.218 38.733 39.000 -0.082 0.000 0.987 138 F HN -0.029 nan 8.300 nan 0.000 0.475 139 R N 0.209 120.636 120.500 -0.122 0.000 2.096 139 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 139 R C 2.519 178.679 176.300 -0.232 0.000 1.127 139 R CA 1.678 57.623 56.100 -0.259 0.000 0.968 139 R CB -0.491 29.788 30.300 -0.035 0.000 0.861 139 R HN 0.252 nan 8.270 nan 0.000 0.440 140 K N 0.827 121.160 120.400 -0.112 0.000 2.062 140 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 140 K C 1.315 177.856 176.600 -0.099 0.000 1.051 140 K CA 1.777 58.016 56.287 -0.079 0.000 0.941 140 K CB -0.344 32.145 32.500 -0.019 0.000 0.719 140 K HN 0.178 nan 8.250 nan 0.000 0.440 141 D N 0.559 120.906 120.400 -0.087 0.000 2.117 141 D HA 0.001 4.641 4.640 -0.000 0.000 0.198 141 D C 1.999 178.192 176.300 -0.179 0.000 0.982 141 D CA 1.444 55.407 54.000 -0.061 0.000 0.828 141 D CB -0.150 40.710 40.800 0.100 0.000 0.967 141 D HN 0.324 nan 8.370 nan 0.000 0.464 142 I N 1.149 121.499 120.570 -0.367 0.000 2.142 142 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 142 I C 2.447 178.251 176.117 -0.521 0.000 1.078 142 I CA 0.880 61.855 61.300 -0.541 0.000 1.343 142 I CB -0.841 36.656 38.000 -0.838 0.000 1.046 142 I HN -0.086 nan 8.210 nan 0.000 0.405 143 A N 1.085 123.662 122.820 -0.404 0.000 1.903 143 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 143 A C 2.571 180.112 177.584 -0.073 0.000 1.191 143 A CA 2.508 54.407 52.037 -0.230 0.000 0.638 143 A CB -0.893 18.020 19.000 -0.145 0.000 0.823 143 A HN 0.474 nan 8.150 nan 0.000 0.451 144 A N -0.579 122.198 122.820 -0.072 0.000 1.877 144 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 144 A C 2.138 179.733 177.584 0.018 0.000 1.186 144 A CA 1.751 53.777 52.037 -0.019 0.000 0.620 144 A CB -0.421 18.564 19.000 -0.025 0.000 0.822 144 A HN 0.467 nan 8.150 nan 0.000 0.443 145 K N -1.098 119.304 120.400 0.004 0.000 2.097 145 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 145 K C 1.893 178.593 176.600 0.166 0.000 1.049 145 K CA 1.471 57.791 56.287 0.055 0.000 0.933 145 K CB -0.484 32.035 32.500 0.031 0.000 0.717 145 K HN 0.756 nan 8.250 nan 0.000 0.442 146 Y N 1.178 121.482 120.300 0.006 0.000 2.165 146 Y HA -0.278 4.272 4.550 0.000 0.000 0.286 146 Y C 2.464 178.391 175.900 0.045 0.000 1.155 146 Y CA 0.873 59.009 58.100 0.060 0.000 1.164 146 Y CB 0.077 38.573 38.460 0.061 0.000 0.978 146 Y HN 0.072 nan 8.280 nan 0.000 0.513 147 K N 0.379 120.881 120.400 0.170 0.000 2.057 147 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 147 K C 1.708 178.342 176.600 0.056 0.000 1.050 147 K CA 1.362 57.691 56.287 0.070 0.000 0.935 147 K CB -0.132 32.386 32.500 0.031 0.000 0.715 147 K HN 0.275 nan 8.250 nan 0.000 0.439 148 E N 0.266 120.502 120.200 0.059 0.000 2.219 148 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 148 E C 1.200 177.825 176.600 0.041 0.000 0.998 148 E CA 0.938 57.362 56.400 0.041 0.000 0.818 148 E CB -0.038 29.686 29.700 0.039 0.000 0.741 148 E HN 0.279 nan 8.360 nan 0.000 0.477 149 L N -0.983 120.276 121.223 0.061 0.000 2.592 149 L HA 0.212 4.552 4.340 -0.000 0.000 0.227 149 L C 1.297 178.188 176.870 0.034 0.000 1.127 149 L CA 0.271 55.136 54.840 0.043 0.000 0.884 149 L CB 0.380 42.466 42.059 0.045 0.000 1.065 149 L HN 0.214 nan 8.230 nan 0.000 0.457 150 G N -0.426 108.400 108.800 0.042 0.000 2.141 150 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.231 150 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.231 150 G C -0.090 174.854 174.900 0.073 0.000 0.984 150 G CA -0.238 44.883 45.100 0.035 0.000 0.660 150 G HN 0.379 nan 8.290 nan 0.000 0.525 151 Y N 1.621 121.862 120.300 -0.098 0.000 2.364 151 Y HA 0.521 5.071 4.550 0.000 0.000 0.340 151 Y C 0.951 176.787 175.900 -0.107 0.000 0.975 151 Y CA -0.548 57.452 58.100 -0.167 0.000 1.089 151 Y CB 0.966 39.205 38.460 -0.367 0.000 1.192 151 Y HN 0.623 nan 8.280 nan 0.000 0.454 152 Q N 0.000 119.435 119.800 -0.608 0.000 2.315 152 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 152 Q CA 0.000 55.496 55.803 -0.512 0.000 1.022 152 Q CB 0.000 28.341 28.738 -0.661 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481