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 1ete_1_A DATA FIRST_RESID 1 DATA SEQUENCE TQDcSFQHSP ISSDFAVKIR ELSDYLLQDY PVTVASNLQD DELcGGLWRL DATA SEQUENCE VLAQRWMERL KTVAGSKMQG LLERVNTEIH FVTKcAFQPP PScLRFVQTN DATA SEQUENCE ISRLLQETSE QLVALKPWIT RQNFSRcLEL QcQP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.685 174.700 -0.025 0.000 1.109 1 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.016 0.000 0.612 2 Q N 2.900 122.683 119.800 -0.029 0.000 2.289 2 Q HA 0.225 4.565 4.340 0.000 0.000 0.273 2 Q C 0.023 175.990 176.000 -0.055 0.000 1.029 2 Q CA 0.163 55.940 55.803 -0.043 0.000 0.896 2 Q CB 0.773 29.482 28.738 -0.049 0.000 1.182 2 Q HN 0.751 nan 8.270 nan 0.000 0.385 3 D N 0.417 120.780 120.400 -0.062 0.000 2.440 3 D HA 0.443 5.084 4.640 0.000 0.000 0.258 3 D C -0.705 175.535 176.300 -0.099 0.000 1.092 3 D CA -0.879 53.081 54.000 -0.066 0.000 1.016 3 D CB 1.449 42.215 40.800 -0.057 0.000 1.141 3 D HN 0.434 nan 8.370 nan 0.000 0.552 4 c N 1.083 119.632 118.600 -0.085 0.000 2.928 4 c HA 0.640 5.210 4.570 0.000 0.000 0.396 4 c C -1.522 172.552 174.090 -0.028 0.000 1.052 4 c CA 0.180 56.436 56.329 -0.122 0.000 1.251 4 c CB -0.723 41.729 42.510 -0.097 0.000 1.684 4 c HN 0.876 nan 8.230 nan 0.000 0.501 5 S N 3.862 119.414 115.700 -0.246 0.000 2.567 5 S HA 0.837 5.307 4.470 0.000 0.000 0.270 5 S C -1.368 172.983 174.600 -0.416 0.000 1.152 5 S CA -0.578 57.591 58.200 -0.052 0.000 0.835 5 S CB 1.092 64.305 63.200 0.022 0.000 1.115 5 S HN 0.615 nan 8.310 nan 0.000 0.459 6 F N 1.681 121.716 119.950 0.141 0.000 2.460 6 F HA 0.475 5.003 4.527 0.000 0.000 0.341 6 F C 1.189 177.005 175.800 0.026 0.000 1.130 6 F CA -0.800 57.238 58.000 0.063 0.000 0.962 6 F CB 2.029 41.031 39.000 0.005 0.000 1.171 6 F HN 0.469 nan 8.300 nan 0.000 0.436 7 Q N 0.719 120.579 119.800 0.100 0.000 2.046 7 Q HA -0.038 4.302 4.340 0.000 0.000 0.200 7 Q C 0.267 176.190 176.000 -0.128 0.000 0.975 7 Q CA 1.533 57.308 55.803 -0.047 0.000 0.836 7 Q CB -0.122 28.550 28.738 -0.109 0.000 0.896 7 Q HN 0.455 nan 8.270 nan 0.000 0.428 8 H N -0.820 118.305 119.070 0.091 0.000 2.457 8 H HA 0.311 4.867 4.556 0.000 0.000 0.335 8 H C -0.505 174.844 175.328 0.035 0.000 1.115 8 H CA -0.661 55.418 56.048 0.052 0.000 1.219 8 H CB 1.614 31.401 29.762 0.040 0.000 1.471 8 H HN 0.043 nan 8.280 nan 0.000 0.491 9 S N 3.744 119.500 115.700 0.093 0.000 2.515 9 S HA 0.019 4.489 4.470 0.000 0.000 0.285 9 S C -1.118 173.397 174.600 -0.143 0.000 1.265 9 S CA -0.998 57.163 58.200 -0.066 0.000 1.079 9 S CB 0.380 63.538 63.200 -0.070 0.000 0.877 9 S HN 0.549 nan 8.310 nan 0.000 0.493 10 P HA 0.149 nan 4.420 nan 0.000 0.231 10 P C 0.050 177.131 177.300 -0.364 0.000 1.168 10 P CA 0.297 63.142 63.100 -0.426 0.000 0.779 10 P CB -0.026 31.160 31.700 -0.856 0.000 0.844 11 I N 1.525 121.845 120.570 -0.417 0.000 2.452 11 I HA 0.030 4.200 4.170 0.000 0.000 0.287 11 I C 1.252 177.371 176.117 0.003 0.000 1.079 11 I CA -0.358 60.836 61.300 -0.176 0.000 1.387 11 I CB 0.445 38.324 38.000 -0.203 0.000 1.404 11 I HN -0.009 nan 8.210 nan 0.000 0.522 12 S N 3.731 119.496 115.700 0.108 0.000 2.603 12 S HA 0.103 4.573 4.470 0.000 0.000 0.268 12 S C 1.026 175.767 174.600 0.234 0.000 1.317 12 S CA -0.478 57.807 58.200 0.141 0.000 1.012 12 S CB 1.718 65.004 63.200 0.142 0.000 0.926 12 S HN 0.631 nan 8.310 nan 0.000 0.539 13 S N 0.072 115.853 115.700 0.135 0.000 2.496 13 S HA 0.068 4.538 4.470 0.000 0.000 0.224 13 S C 0.138 174.731 174.600 -0.012 0.000 0.996 13 S CA 0.374 58.628 58.200 0.091 0.000 0.927 13 S CB -0.485 62.735 63.200 0.034 0.000 0.774 13 S HN 0.738 nan 8.310 nan 0.000 0.524 14 D N 1.133 121.540 120.400 0.012 0.000 2.894 14 D HA 0.217 4.857 4.640 0.000 0.000 0.273 14 D C 0.618 176.901 176.300 -0.029 0.000 1.328 14 D CA -0.250 53.709 54.000 -0.069 0.000 0.845 14 D CB 0.030 40.815 40.800 -0.026 0.000 1.072 14 D HN 0.532 nan 8.370 nan 0.000 0.484 15 F N -0.029 119.935 119.950 0.025 0.000 2.367 15 F HA 0.226 4.753 4.527 0.000 0.000 0.298 15 F C 1.926 177.742 175.800 0.026 0.000 1.094 15 F CA 0.122 58.141 58.000 0.032 0.000 1.409 15 F CB -0.489 38.539 39.000 0.046 0.000 1.064 15 F HN -0.002 nan 8.300 nan 0.000 0.528 16 A N 0.736 123.181 122.820 -0.624 0.000 2.121 16 A HA 0.048 4.368 4.320 0.000 0.000 0.218 16 A C 2.180 179.689 177.584 -0.124 0.000 1.154 16 A CA 1.478 53.306 52.037 -0.349 0.000 0.679 16 A CB -1.177 17.501 19.000 -0.536 0.000 0.795 16 A HN 0.318 nan 8.150 nan 0.000 0.458 17 V N -0.404 119.445 119.914 -0.109 0.000 2.407 17 V HA -0.135 3.985 4.120 0.000 0.000 0.245 17 V C 2.299 178.397 176.094 0.007 0.000 1.041 17 V CA 2.056 64.328 62.300 -0.046 0.000 1.040 17 V CB -0.432 31.365 31.823 -0.043 0.000 0.671 17 V HN 0.387 nan 8.190 nan 0.000 0.455 18 K N 0.158 120.583 120.400 0.041 0.000 2.283 18 K HA 0.086 4.406 4.320 0.000 0.000 0.202 18 K C 1.683 178.324 176.600 0.069 0.000 1.048 18 K CA 1.098 57.423 56.287 0.063 0.000 0.948 18 K CB -0.274 32.278 32.500 0.087 0.000 0.742 18 K HN 0.445 nan 8.250 nan 0.000 0.458 19 I N 0.338 120.954 120.570 0.077 0.000 2.703 19 I HA -0.110 4.060 4.170 0.000 0.000 0.259 19 I C 1.832 177.974 176.117 0.042 0.000 1.151 19 I CA 0.480 61.824 61.300 0.073 0.000 1.470 19 I CB -0.037 38.031 38.000 0.112 0.000 1.112 19 I HN 0.088 nan 8.210 nan 0.000 0.437 20 R N 1.237 121.751 120.500 0.024 0.000 2.153 20 R HA -0.038 4.302 4.340 0.000 0.000 0.218 20 R C 1.588 177.891 176.300 0.006 0.000 1.072 20 R CA 1.154 57.256 56.100 0.004 0.000 0.990 20 R CB -0.869 29.422 30.300 -0.015 0.000 0.889 20 R HN 0.295 nan 8.270 nan 0.000 0.452 21 E N 0.296 120.512 120.200 0.027 0.000 2.112 21 E HA -0.076 4.274 4.350 0.000 0.000 0.190 21 E C 1.666 178.327 176.600 0.101 0.000 0.979 21 E CA 0.973 57.406 56.400 0.054 0.000 0.814 21 E CB -0.067 29.674 29.700 0.068 0.000 0.762 21 E HN 0.268 nan 8.360 nan 0.000 0.460 22 L N 0.511 121.783 121.223 0.081 0.000 2.027 22 L HA -0.102 4.238 4.340 0.000 0.000 0.206 22 L C 2.306 179.220 176.870 0.074 0.000 1.074 22 L CA 1.863 56.756 54.840 0.088 0.000 0.745 22 L CB -0.663 41.425 42.059 0.048 0.000 0.898 22 L HN -0.045 nan 8.230 nan 0.000 0.433 23 S N -0.761 114.959 115.700 0.034 0.000 2.419 23 S HA -0.205 4.265 4.470 0.000 0.000 0.235 23 S C 1.616 176.207 174.600 -0.014 0.000 1.019 23 S CA 1.498 59.703 58.200 0.009 0.000 0.982 23 S CB -0.647 62.553 63.200 -0.000 0.000 0.789 23 S HN 0.616 nan 8.310 nan 0.000 0.490 24 D N -0.423 119.950 120.400 -0.045 0.000 2.350 24 D HA 0.020 4.660 4.640 0.000 0.000 0.216 24 D C 0.348 176.472 176.300 -0.293 0.000 0.968 24 D CA 0.867 54.759 54.000 -0.180 0.000 0.894 24 D CB -0.070 40.572 40.800 -0.263 0.000 0.909 24 D HN 0.627 nan 8.370 nan 0.000 0.520 25 Y N -0.655 119.635 120.300 -0.016 0.000 2.641 25 Y HA 0.310 4.860 4.550 0.000 0.000 0.248 25 Y C 0.386 176.272 175.900 -0.024 0.000 1.170 25 Y CA -0.398 57.692 58.100 -0.017 0.000 1.201 25 Y CB 0.930 39.379 38.460 -0.019 0.000 1.232 25 Y HN -0.226 nan 8.280 nan 0.000 0.537 26 L N 1.182 122.458 121.223 0.090 0.000 2.334 26 L HA 0.393 4.733 4.340 0.000 0.000 0.275 26 L C -0.419 176.472 176.870 0.034 0.000 1.036 26 L CA -0.863 54.002 54.840 0.041 0.000 0.807 26 L CB 1.784 43.847 42.059 0.007 0.000 1.231 26 L HN 0.034 nan 8.230 nan 0.000 0.438 27 L N 3.607 124.856 121.223 0.044 0.000 2.312 27 L HA 0.144 4.484 4.340 0.000 0.000 0.287 27 L C 1.231 178.139 176.870 0.063 0.000 1.091 27 L CA -0.053 54.822 54.840 0.058 0.000 0.846 27 L CB 0.723 42.836 42.059 0.089 0.000 1.219 27 L HN 0.740 nan 8.230 nan 0.000 0.439 28 Q N 1.247 121.068 119.800 0.035 0.000 2.364 28 Q HA -0.173 4.167 4.340 0.000 0.000 0.209 28 Q C 0.614 176.631 176.000 0.028 0.000 0.977 28 Q CA 1.277 57.094 55.803 0.023 0.000 0.885 28 Q CB 0.089 28.831 28.738 0.007 0.000 0.941 28 Q HN 0.738 nan 8.270 nan 0.000 0.464 29 D N -1.286 119.135 120.400 0.035 0.000 2.427 29 D HA -0.085 4.555 4.640 0.000 0.000 0.224 29 D C -0.288 176.023 176.300 0.018 0.000 1.157 29 D CA -0.589 53.419 54.000 0.015 0.000 0.828 29 D CB -0.719 40.080 40.800 -0.002 0.000 0.974 29 D HN 0.148 nan 8.370 nan 0.000 0.498 30 Y N 2.652 122.914 120.300 -0.063 0.000 2.620 30 Y HA 0.178 4.728 4.550 0.000 0.000 0.330 30 Y C -2.183 173.645 175.900 -0.120 0.000 1.186 30 Y CA -1.702 56.354 58.100 -0.074 0.000 1.467 30 Y CB 0.646 39.061 38.460 -0.075 0.000 1.262 30 Y HN -0.067 nan 8.280 nan 0.000 0.550 31 P HA 0.108 nan 4.420 nan 0.000 0.282 31 P C -0.919 176.163 177.300 -0.364 0.000 1.274 31 P CA 0.131 63.022 63.100 -0.348 0.000 0.770 31 P CB 1.118 32.647 31.700 -0.285 0.000 0.867 32 V N 1.217 120.911 119.914 -0.366 0.000 3.184 32 V HA 0.922 5.042 4.120 0.000 0.000 0.308 32 V C 0.078 175.996 176.094 -0.292 0.000 1.243 32 V CA -0.774 61.009 62.300 -0.862 0.000 1.058 32 V CB 1.370 32.434 31.823 -1.265 0.000 1.183 32 V HN 0.651 nan 8.190 nan 0.000 0.471 33 T N -1.140 113.361 114.554 -0.089 0.000 2.883 33 T HA 0.878 5.228 4.350 0.000 0.000 0.296 33 T C -0.703 174.169 174.700 0.286 0.000 1.117 33 T CA -0.187 62.065 62.100 0.253 0.000 1.006 33 T CB 1.518 70.643 68.868 0.429 0.000 1.191 33 T HN 2.078 nan 8.240 nan 0.000 0.508 34 V N -1.558 118.535 119.914 0.298 0.000 2.971 34 V HA 0.940 5.060 4.120 0.000 0.000 0.309 34 V C 0.174 176.445 176.094 0.295 0.000 1.130 34 V CA -1.430 61.032 62.300 0.270 0.000 0.964 34 V CB 1.083 32.983 31.823 0.130 0.000 1.029 34 V HN 1.478 nan 8.190 nan 0.000 0.427 35 A N 2.045 124.989 122.820 0.207 0.000 2.477 35 A HA 0.567 4.887 4.320 0.000 0.000 0.246 35 A C 1.270 178.822 177.584 -0.053 0.000 1.078 35 A CA 0.356 52.342 52.037 -0.086 0.000 0.770 35 A CB 0.532 19.424 19.000 -0.180 0.000 1.011 35 A HN 1.892 nan 8.150 nan 0.000 0.494 36 S N 1.227 116.862 115.700 -0.109 0.000 2.470 36 S HA -0.047 4.423 4.470 0.000 0.000 0.222 36 S C 0.640 175.202 174.600 -0.062 0.000 1.024 36 S CA 0.513 58.682 58.200 -0.051 0.000 0.931 36 S CB -0.136 63.044 63.200 -0.034 0.000 0.791 36 S HN 0.888 nan 8.310 nan 0.000 0.513 37 N N 1.418 120.050 118.700 -0.114 0.000 2.660 37 N HA 0.276 5.016 4.740 0.000 0.000 0.316 37 N C -0.908 174.543 175.510 -0.097 0.000 1.774 37 N CA -0.367 52.629 53.050 -0.090 0.000 0.946 37 N CB -0.268 38.160 38.487 -0.099 0.000 1.322 37 N HN 0.348 nan 8.380 nan 0.000 0.492 38 L N 0.834 122.024 121.223 -0.055 0.000 2.319 38 L HA 0.195 4.535 4.340 0.000 0.000 0.280 38 L C 1.059 177.977 176.870 0.080 0.000 1.099 38 L CA -0.468 54.359 54.840 -0.022 0.000 0.828 38 L CB 1.132 43.247 42.059 0.094 0.000 1.150 38 L HN 0.380 nan 8.230 nan 0.000 0.442 39 Q N 2.614 122.465 119.800 0.085 0.000 2.333 39 Q HA -0.072 4.268 4.340 0.000 0.000 0.299 39 Q C -0.781 175.376 176.000 0.262 0.000 1.067 39 Q CA -0.223 55.678 55.803 0.164 0.000 0.943 39 Q CB 0.705 29.551 28.738 0.180 0.000 1.233 39 Q HN 0.416 nan 8.270 nan 0.000 0.401 40 D N 3.568 124.057 120.400 0.149 0.000 2.346 40 D HA 0.128 4.768 4.640 0.000 0.000 0.260 40 D C -1.070 175.285 176.300 0.092 0.000 1.252 40 D CA 0.552 54.616 54.000 0.106 0.000 0.895 40 D CB 0.522 41.355 40.800 0.055 0.000 1.097 40 D HN 0.368 nan 8.370 nan 0.000 0.489 41 D N 1.908 122.336 120.400 0.047 0.000 2.330 41 D HA -0.018 4.622 4.640 0.000 0.000 0.249 41 D C 0.834 177.046 176.300 -0.147 0.000 1.306 41 D CA -0.356 53.607 54.000 -0.061 0.000 0.956 41 D CB 0.652 41.365 40.800 -0.145 0.000 1.261 41 D HN 0.440 nan 8.370 nan 0.000 0.544 42 E N 2.007 122.137 120.200 -0.116 0.000 2.492 42 E HA -0.175 4.176 4.350 0.000 0.000 0.204 42 E C 1.154 177.637 176.600 -0.196 0.000 1.073 42 E CA 0.747 57.059 56.400 -0.147 0.000 0.887 42 E CB 0.174 29.787 29.700 -0.145 0.000 0.813 42 E HN 0.387 nan 8.360 nan 0.000 0.562 43 L N -1.415 119.689 121.223 -0.198 0.000 2.624 43 L HA 0.252 4.592 4.340 0.000 0.000 0.222 43 L C 1.625 178.432 176.870 -0.105 0.000 1.046 43 L CA 0.463 55.211 54.840 -0.152 0.000 0.872 43 L CB 0.440 42.401 42.059 -0.164 0.000 1.190 43 L HN 0.162 nan 8.230 nan 0.000 0.487 44 c N 0.370 118.751 118.600 -0.365 0.000 2.791 44 c HA 0.371 4.941 4.570 0.000 0.000 0.288 44 c C 2.610 176.180 174.090 -0.867 0.000 1.271 44 c CA -0.107 55.803 56.329 -0.699 0.000 1.726 44 c CB -0.977 40.777 42.510 -1.259 0.000 2.145 44 c HN 0.694 nan 8.230 nan 0.000 0.572 45 G N 1.948 110.400 108.800 -0.580 0.000 2.719 45 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 45 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 45 G C 1.776 176.646 174.900 -0.051 0.000 1.234 45 G CA 1.546 46.526 45.100 -0.200 0.000 0.788 45 G HN 0.542 nan 8.290 nan 0.000 0.619 46 G N 0.154 108.916 108.800 -0.063 0.000 2.432 46 G HA2 -0.081 3.879 3.960 0.000 0.000 0.219 46 G HA3 -0.081 3.879 3.960 0.000 0.000 0.219 46 G C 1.777 176.655 174.900 -0.038 0.000 1.135 46 G CA 1.027 46.113 45.100 -0.023 0.000 0.767 46 G HN 0.400 nan 8.290 nan 0.000 0.550 47 L N -0.384 120.787 121.223 -0.086 0.000 2.046 47 L HA 0.063 4.403 4.340 0.000 0.000 0.208 47 L C 2.517 179.362 176.870 -0.042 0.000 1.077 47 L CA 1.267 56.054 54.840 -0.089 0.000 0.747 47 L CB -0.475 41.537 42.059 -0.079 0.000 0.896 47 L HN 0.308 nan 8.230 nan 0.000 0.432 48 W N 0.225 121.504 121.300 -0.035 0.000 2.358 48 W HA -0.115 4.545 4.660 0.000 0.000 0.303 48 W C 2.788 179.247 176.519 -0.099 0.000 1.208 48 W CA 1.144 58.447 57.345 -0.070 0.000 1.274 48 W CB -0.897 28.573 29.460 0.018 0.000 1.138 48 W HN 0.181 nan 8.180 nan 0.000 0.515 49 R N -0.221 120.388 120.500 0.182 0.000 2.115 49 R HA -0.082 4.258 4.340 0.000 0.000 0.230 49 R C 2.289 178.599 176.300 0.017 0.000 1.111 49 R CA 1.027 57.189 56.100 0.103 0.000 0.976 49 R CB -0.843 29.514 30.300 0.094 0.000 0.870 49 R HN 0.184 nan 8.270 nan 0.000 0.445 50 L N 0.133 121.322 121.223 -0.056 0.000 2.093 50 L HA -0.147 4.193 4.340 0.000 0.000 0.208 50 L C 2.251 178.997 176.870 -0.207 0.000 1.085 50 L CA 0.874 55.628 54.840 -0.143 0.000 0.755 50 L CB -0.267 41.664 42.059 -0.213 0.000 0.904 50 L HN 0.048 nan 8.230 nan 0.000 0.435 51 V N 0.144 119.895 119.914 -0.271 0.000 2.343 51 V HA -0.292 3.828 4.120 0.000 0.000 0.247 51 V C 2.339 178.326 176.094 -0.178 0.000 1.051 51 V CA 1.612 63.691 62.300 -0.368 0.000 1.036 51 V CB -0.302 31.139 31.823 -0.637 0.000 0.654 51 V HN 0.346 nan 8.190 nan 0.000 0.451 52 L N -0.086 121.102 121.223 -0.059 0.000 2.056 52 L HA -0.095 4.245 4.340 0.000 0.000 0.207 52 L C 2.739 179.677 176.870 0.114 0.000 1.078 52 L CA 1.480 56.350 54.840 0.050 0.000 0.749 52 L CB -0.826 41.333 42.059 0.166 0.000 0.901 52 L HN 0.341 nan 8.230 nan 0.000 0.433 53 A N -0.761 122.116 122.820 0.095 0.000 1.933 53 A HA -0.249 4.072 4.320 0.000 0.000 0.218 53 A C 2.298 179.939 177.584 0.096 0.000 1.175 53 A CA 1.506 53.619 52.037 0.125 0.000 0.628 53 A CB -0.527 18.496 19.000 0.038 0.000 0.814 53 A HN 0.401 nan 8.150 nan 0.000 0.444 54 Q N -0.161 119.627 119.800 -0.020 0.000 2.084 54 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 54 Q C 2.137 178.125 176.000 -0.021 0.000 0.978 54 Q CA 1.330 57.098 55.803 -0.059 0.000 0.844 54 Q CB -0.292 28.333 28.738 -0.189 0.000 0.898 54 Q HN 0.582 nan 8.270 nan 0.000 0.426 55 R N -1.039 119.431 120.500 -0.051 0.000 2.120 55 R HA -0.163 4.177 4.340 0.000 0.000 0.234 55 R C 1.965 178.210 176.300 -0.093 0.000 1.123 55 R CA 1.018 57.055 56.100 -0.104 0.000 0.975 55 R CB -0.637 29.557 30.300 -0.176 0.000 0.866 55 R HN 0.424 nan 8.270 nan 0.000 0.446 56 W N 0.257 121.525 121.300 -0.054 0.000 2.476 56 W HA -0.029 4.631 4.660 -0.000 0.000 0.281 56 W C 2.131 178.632 176.519 -0.030 0.000 1.230 56 W CA 0.179 57.503 57.345 -0.036 0.000 1.287 56 W CB 0.050 29.498 29.460 -0.021 0.000 1.108 56 W HN -0.068 nan 8.180 nan 0.000 0.567 57 M N 0.145 119.878 119.600 0.221 0.000 2.213 57 M HA -0.164 4.316 4.480 0.000 0.000 0.263 57 M C 1.688 178.044 176.300 0.093 0.000 1.062 57 M CA 1.503 56.880 55.300 0.129 0.000 1.105 57 M CB -1.270 31.381 32.600 0.084 0.000 1.385 57 M HN 0.045 nan 8.290 nan 0.000 0.417 58 E N -0.206 120.036 120.200 0.070 0.000 2.051 58 E HA -0.090 4.261 4.350 0.000 0.000 0.189 58 E C 2.191 178.802 176.600 0.019 0.000 0.979 58 E CA 0.753 57.175 56.400 0.036 0.000 0.803 58 E CB -0.242 29.466 29.700 0.014 0.000 0.761 58 E HN 0.510 nan 8.360 nan 0.000 0.451 59 R N 0.547 121.046 120.500 -0.001 0.000 2.081 59 R HA -0.041 4.299 4.340 0.000 0.000 0.235 59 R C 2.599 178.952 176.300 0.089 0.000 1.131 59 R CA 0.824 56.912 56.100 -0.019 0.000 0.960 59 R CB -0.285 29.899 30.300 -0.193 0.000 0.856 59 R HN 0.151 nan 8.270 nan 0.000 0.436 60 L N 0.531 121.853 121.223 0.164 0.000 2.093 60 L HA -0.179 4.161 4.340 0.000 0.000 0.208 60 L C 2.209 179.095 176.870 0.027 0.000 1.085 60 L CA 1.395 56.298 54.840 0.106 0.000 0.755 60 L CB -0.311 41.784 42.059 0.061 0.000 0.904 60 L HN 0.150 nan 8.230 nan 0.000 0.435 61 K N -0.262 120.153 120.400 0.026 0.000 2.147 61 K HA -0.165 4.155 4.320 0.000 0.000 0.205 61 K C 2.056 178.658 176.600 0.003 0.000 1.049 61 K CA 1.911 58.201 56.287 0.004 0.000 0.936 61 K CB -0.264 32.239 32.500 0.005 0.000 0.722 61 K HN 0.460 nan 8.250 nan 0.000 0.446 62 T N -1.542 113.020 114.554 0.013 0.000 2.962 62 T HA -0.063 4.287 4.350 0.000 0.000 0.270 62 T C 1.566 176.277 174.700 0.018 0.000 1.088 62 T CA 1.052 63.159 62.100 0.011 0.000 1.127 62 T CB -0.171 68.702 68.868 0.009 0.000 0.883 62 T HN 0.099 nan 8.240 nan 0.000 0.493 63 V N -2.062 117.870 119.914 0.030 0.000 3.176 63 V HA 0.832 4.952 4.120 0.000 0.000 0.332 63 V C 0.470 176.575 176.094 0.018 0.000 1.414 63 V CA -0.872 61.452 62.300 0.040 0.000 1.133 63 V CB -0.804 31.072 31.823 0.088 0.000 1.088 63 V HN 0.602 nan 8.190 nan 0.000 0.473 64 A N 0.471 123.287 122.820 -0.006 0.000 2.306 64 A HA 0.872 5.192 4.320 0.000 0.000 0.330 64 A C 0.699 178.267 177.584 -0.026 0.000 1.146 64 A CA 0.093 52.113 52.037 -0.029 0.000 0.827 64 A CB 0.789 19.761 19.000 -0.046 0.000 1.178 64 A HN 0.848 nan 8.150 nan 0.000 0.490 65 G N -0.093 108.686 108.800 -0.035 0.000 2.606 65 G HA2 0.384 4.344 3.960 0.000 0.000 0.252 65 G HA3 0.384 4.344 3.960 0.000 0.000 0.252 65 G C 1.230 176.101 174.900 -0.049 0.000 1.206 65 G CA 0.434 45.512 45.100 -0.037 0.000 0.861 65 G HN 1.579 nan 8.290 nan 0.000 0.561 66 S N 0.348 116.021 115.700 -0.045 0.000 2.381 66 S HA -0.262 4.208 4.470 0.000 0.000 0.230 66 S C 1.880 176.439 174.600 -0.069 0.000 1.052 66 S CA 1.955 60.126 58.200 -0.048 0.000 1.068 66 S CB -0.325 62.850 63.200 -0.042 0.000 0.918 66 S HN 0.637 nan 8.310 nan 0.000 0.448 67 K N -0.215 120.127 120.400 -0.097 0.000 2.243 67 K HA 0.209 4.529 4.320 0.000 0.000 0.201 67 K C 2.138 178.638 176.600 -0.166 0.000 1.051 67 K CA 0.946 57.147 56.287 -0.144 0.000 0.970 67 K CB -0.222 32.157 32.500 -0.202 0.000 0.755 67 K HN 0.363 nan 8.250 nan 0.000 0.465 68 M N 1.554 121.070 119.600 -0.140 0.000 2.319 68 M HA -0.077 4.403 4.480 0.000 0.000 0.265 68 M C 1.735 177.989 176.300 -0.078 0.000 1.068 68 M CA 1.561 56.791 55.300 -0.117 0.000 1.118 68 M CB -0.099 32.446 32.600 -0.092 0.000 1.395 68 M HN 0.031 nan 8.290 nan 0.000 0.435 69 Q N -0.720 119.041 119.800 -0.066 0.000 2.124 69 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 69 Q C 1.881 177.856 176.000 -0.041 0.000 0.977 69 Q CA 1.470 57.246 55.803 -0.045 0.000 0.850 69 Q CB -0.470 28.245 28.738 -0.039 0.000 0.901 69 Q HN 0.726 nan 8.270 nan 0.000 0.429 70 G N 0.446 109.215 108.800 -0.051 0.000 2.403 70 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 70 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 70 G C 1.376 176.260 174.900 -0.027 0.000 1.154 70 G CA 0.251 45.327 45.100 -0.040 0.000 0.784 70 G HN 0.173 nan 8.290 nan 0.000 0.538 71 L N -0.183 121.020 121.223 -0.034 0.000 2.109 71 L HA 0.091 4.432 4.340 0.000 0.000 0.207 71 L C 2.826 179.698 176.870 0.004 0.000 1.086 71 L CA 0.331 55.169 54.840 -0.004 0.000 0.760 71 L CB -0.334 41.728 42.059 0.006 0.000 0.910 71 L HN 0.171 nan 8.230 nan 0.000 0.437 72 L N -0.387 120.830 121.223 -0.011 0.000 2.005 72 L HA -0.187 4.154 4.340 0.000 0.000 0.207 72 L C 2.683 179.557 176.870 0.006 0.000 1.072 72 L CA 1.055 55.892 54.840 -0.004 0.000 0.744 72 L CB -0.463 41.587 42.059 -0.015 0.000 0.895 72 L HN 0.213 nan 8.230 nan 0.000 0.433 73 E N 0.930 121.127 120.200 -0.005 0.000 2.097 73 E HA -0.245 4.105 4.350 0.000 0.000 0.196 73 E C 2.189 178.788 176.600 -0.001 0.000 1.000 73 E CA 1.608 58.003 56.400 -0.010 0.000 0.804 73 E CB -0.067 29.619 29.700 -0.024 0.000 0.740 73 E HN 0.228 nan 8.360 nan 0.000 0.454 74 R N -0.714 119.791 120.500 0.007 0.000 2.189 74 R HA 0.003 4.343 4.340 0.000 0.000 0.223 74 R C 2.168 178.494 176.300 0.044 0.000 1.092 74 R CA 1.014 57.127 56.100 0.023 0.000 0.989 74 R CB 0.044 30.358 30.300 0.024 0.000 0.876 74 R HN 0.117 nan 8.270 nan 0.000 0.457 75 V N 0.788 120.728 119.914 0.043 0.000 2.878 75 V HA -0.099 4.021 4.120 0.000 0.000 0.250 75 V C 1.744 177.868 176.094 0.050 0.000 1.075 75 V CA 1.099 63.434 62.300 0.058 0.000 1.096 75 V CB -0.275 31.578 31.823 0.050 0.000 0.724 75 V HN 0.293 nan 8.190 nan 0.000 0.467 76 N N 1.259 119.985 118.700 0.042 0.000 2.120 76 N HA -0.182 4.558 4.740 0.000 0.000 0.188 76 N C 2.012 177.568 175.510 0.076 0.000 1.024 76 N CA 2.261 55.347 53.050 0.059 0.000 0.852 76 N CB -0.300 38.219 38.487 0.054 0.000 1.003 76 N HN 0.588 nan 8.380 nan 0.000 0.424 77 T N -1.821 112.761 114.554 0.046 0.000 2.833 77 T HA -0.061 4.289 4.350 0.000 0.000 0.269 77 T C 1.423 176.192 174.700 0.116 0.000 1.054 77 T CA 0.957 63.093 62.100 0.060 0.000 1.135 77 T CB -0.320 68.569 68.868 0.034 0.000 0.869 77 T HN 0.107 nan 8.240 nan 0.000 0.466 78 E N 1.565 121.827 120.200 0.103 0.000 2.268 78 E HA 0.035 4.385 4.350 0.000 0.000 0.195 78 E C 1.908 178.569 176.600 0.101 0.000 0.995 78 E CA 0.944 57.422 56.400 0.129 0.000 0.836 78 E CB -0.184 29.598 29.700 0.135 0.000 0.763 78 E HN 0.920 nan 8.360 nan 0.000 0.491 79 I N -3.721 116.830 120.570 -0.031 0.000 4.102 79 I HA 0.218 4.388 4.170 0.000 0.000 0.325 79 I C 1.620 177.448 176.117 -0.482 0.000 1.471 79 I CA -0.311 60.774 61.300 -0.359 0.000 1.133 79 I CB 0.048 37.873 38.000 -0.292 0.000 1.184 79 I HN -0.127 nan 8.210 nan 0.000 0.451 80 H N 2.047 120.976 119.070 -0.235 0.000 2.524 80 H HA -0.070 4.486 4.556 0.000 0.000 0.282 80 H C 1.822 177.090 175.328 -0.099 0.000 1.016 80 H CA 1.678 57.639 56.048 -0.145 0.000 1.270 80 H CB 0.143 29.894 29.762 -0.018 0.000 1.394 80 H HN 0.676 nan 8.280 nan 0.000 0.568 81 F N 0.622 120.624 119.950 0.087 0.000 2.307 81 F HA -0.142 4.385 4.527 0.000 0.000 0.301 81 F C 2.240 178.148 175.800 0.179 0.000 1.076 81 F CA 0.847 58.923 58.000 0.128 0.000 1.383 81 F CB -1.403 37.621 39.000 0.039 0.000 1.055 81 F HN -0.051 nan 8.300 nan 0.000 0.526 82 V N -0.557 119.140 119.914 -0.362 0.000 2.867 82 V HA -0.190 3.930 4.120 0.000 0.000 0.260 82 V C 1.989 178.194 176.094 0.184 0.000 1.099 82 V CA 1.954 64.234 62.300 -0.033 0.000 1.122 82 V CB -2.114 29.461 31.823 -0.414 0.000 0.708 82 V HN 0.611 nan 8.190 nan 0.000 0.490 83 T N -3.493 111.061 114.554 0.000 0.000 3.129 83 T HA 0.127 4.478 4.350 0.000 0.000 0.251 83 T C 1.534 176.315 174.700 0.134 0.000 1.117 83 T CA 0.533 62.648 62.100 0.026 0.000 1.034 83 T CB -0.317 68.418 68.868 -0.222 0.000 0.968 83 T HN 0.522 nan 8.240 nan 0.000 0.526 84 K N -0.033 120.502 120.400 0.225 0.000 2.365 84 K HA 0.131 4.451 4.320 0.000 0.000 0.199 84 K C 0.102 176.766 176.600 0.106 0.000 1.045 84 K CA 0.140 56.541 56.287 0.190 0.000 0.962 84 K CB -0.079 32.592 32.500 0.284 0.000 0.759 84 K HN 0.410 nan 8.250 nan 0.000 0.469 85 c N 0.672 119.368 118.600 0.160 0.000 2.411 85 c HA 0.474 5.044 4.570 0.000 0.000 0.330 85 c C 0.617 174.724 174.090 0.028 0.000 1.224 85 c CA -1.433 54.901 56.329 0.008 0.000 1.770 85 c CB 1.109 43.541 42.510 -0.131 0.000 2.297 85 c HN 0.328 nan 8.230 nan 0.000 0.507 86 A N 2.798 125.582 122.820 -0.059 0.000 3.052 86 A HA 0.354 4.674 4.320 0.000 0.000 0.266 86 A C -0.082 177.492 177.584 -0.016 0.000 1.855 86 A CA 0.028 52.060 52.037 -0.007 0.000 1.473 86 A CB -0.850 18.138 19.000 -0.020 0.000 1.038 86 A HN 0.735 nan 8.150 nan 0.000 0.619 87 F N 1.112 121.096 119.950 0.056 0.000 2.538 87 F HA 0.103 4.630 4.527 0.000 0.000 0.371 87 F C 1.238 177.065 175.800 0.045 0.000 1.087 87 F CA 0.579 58.624 58.000 0.075 0.000 1.250 87 F CB 0.713 39.763 39.000 0.083 0.000 1.110 87 F HN 0.436 nan 8.300 nan 0.000 0.570 88 Q N 5.075 125.004 119.800 0.215 0.000 2.354 88 Q HA 0.208 4.548 4.340 0.000 0.000 0.244 88 Q C -2.016 174.047 176.000 0.105 0.000 0.969 88 Q CA -1.690 54.185 55.803 0.119 0.000 0.885 88 Q CB 0.288 29.072 28.738 0.075 0.000 1.241 88 Q HN 0.318 nan 8.270 nan 0.000 0.461 89 P HA 0.147 nan 4.420 nan 0.000 0.269 89 P C -2.447 174.869 177.300 0.026 0.000 1.215 89 P CA -1.085 62.036 63.100 0.035 0.000 0.780 89 P CB -0.595 31.115 31.700 0.017 0.000 0.898 90 P HA 0.071 nan 4.420 nan 0.000 0.264 90 P C -2.010 175.290 177.300 -0.000 0.000 1.179 90 P CA -0.375 62.741 63.100 0.026 0.000 0.763 90 P CB -1.006 30.793 31.700 0.165 0.000 0.806 91 P HA 0.107 nan 4.420 nan 0.000 0.274 91 P C 0.304 177.579 177.300 -0.042 0.000 1.246 91 P CA -0.126 62.940 63.100 -0.056 0.000 0.795 91 P CB 0.676 32.318 31.700 -0.097 0.000 1.006 92 S N 0.395 116.077 115.700 -0.029 0.000 2.442 92 S HA -0.119 4.351 4.470 0.000 0.000 0.236 92 S C 1.731 176.307 174.600 -0.040 0.000 1.007 92 S CA 1.463 59.652 58.200 -0.018 0.000 0.965 92 S CB -1.010 62.182 63.200 -0.013 0.000 0.773 92 S HN 0.718 nan 8.310 nan 0.000 0.504 93 c N 0.254 118.814 118.600 -0.067 0.000 2.481 93 c HA 0.332 4.902 4.570 0.000 0.000 0.275 93 c C 0.866 174.874 174.090 -0.137 0.000 1.419 93 c CA -1.020 55.257 56.329 -0.086 0.000 1.773 93 c CB -1.684 40.775 42.510 -0.085 0.000 1.862 93 c HN 0.311 nan 8.230 nan 0.000 0.530 94 L N 2.807 123.918 121.223 -0.187 0.000 2.433 94 L HA 0.346 4.686 4.340 0.000 0.000 0.275 94 L C 0.284 176.890 176.870 -0.440 0.000 1.128 94 L CA 0.345 54.974 54.840 -0.351 0.000 0.875 94 L CB -0.222 41.577 42.059 -0.432 0.000 1.171 94 L HN 0.319 nan 8.230 nan 0.000 0.463 95 R N 4.576 124.826 120.500 -0.416 0.000 2.407 95 R HA 0.485 4.825 4.340 0.000 0.000 0.303 95 R C -1.139 174.901 176.300 -0.434 0.000 0.981 95 R CA -0.488 55.438 56.100 -0.289 0.000 0.905 95 R CB 1.099 31.321 30.300 -0.130 0.000 1.099 95 R HN 0.378 nan 8.270 nan 0.000 0.459 96 F N 0.984 120.944 119.950 0.016 0.000 2.492 96 F HA 0.498 5.025 4.527 0.000 0.000 0.327 96 F C 0.073 175.898 175.800 0.043 0.000 1.079 96 F CA -0.898 57.127 58.000 0.041 0.000 0.967 96 F CB 1.815 40.853 39.000 0.063 0.000 1.169 96 F HN 0.073 nan 8.300 nan 0.000 0.472 97 V N 2.925 122.976 119.914 0.229 0.000 2.709 97 V HA 0.336 4.456 4.120 0.000 0.000 0.308 97 V C -0.740 175.430 176.094 0.127 0.000 1.062 97 V CA -0.660 61.721 62.300 0.135 0.000 0.901 97 V CB 1.864 33.731 31.823 0.074 0.000 1.003 97 V HN 0.817 nan 8.190 nan 0.000 0.425 98 Q N 3.491 123.342 119.800 0.086 0.000 2.289 98 Q HA 0.372 4.712 4.340 0.000 0.000 0.273 98 Q C -0.479 175.527 176.000 0.010 0.000 1.029 98 Q CA 0.518 56.349 55.803 0.046 0.000 0.896 98 Q CB 0.881 29.631 28.738 0.020 0.000 1.182 98 Q HN 0.880 nan 8.270 nan 0.000 0.385 99 T N 3.273 117.813 114.554 -0.023 0.000 2.883 99 T HA 0.346 4.696 4.350 0.000 0.000 0.301 99 T C -0.945 173.709 174.700 -0.077 0.000 1.158 99 T CA -0.885 61.193 62.100 -0.037 0.000 1.007 99 T CB 1.069 69.926 68.868 -0.019 0.000 1.186 99 T HN 0.692 nan 8.240 nan 0.000 0.499 100 N N 2.223 120.890 118.700 -0.055 0.000 2.492 100 N HA 0.161 4.901 4.740 0.000 0.000 0.260 100 N C 1.299 176.767 175.510 -0.069 0.000 1.215 100 N CA -0.129 52.892 53.050 -0.049 0.000 0.923 100 N CB 0.478 38.950 38.487 -0.025 0.000 1.092 100 N HN 0.648 nan 8.380 nan 0.000 0.448 101 I N 1.199 121.737 120.570 -0.053 0.000 2.567 101 I HA -0.286 3.884 4.170 0.000 0.000 0.257 101 I C 1.853 177.933 176.117 -0.062 0.000 1.184 101 I CA 1.042 62.288 61.300 -0.091 0.000 1.451 101 I CB 0.017 37.981 38.000 -0.061 0.000 1.089 101 I HN 0.587 nan 8.210 nan 0.000 0.441 102 S N 0.369 116.051 115.700 -0.031 0.000 2.406 102 S HA -0.196 4.275 4.470 0.000 0.000 0.228 102 S C 2.135 176.725 174.600 -0.017 0.000 1.020 102 S CA 0.636 58.825 58.200 -0.018 0.000 0.965 102 S CB -0.312 62.883 63.200 -0.009 0.000 0.798 102 S HN 0.371 nan 8.310 nan 0.000 0.488 103 R N 1.227 121.712 120.500 -0.025 0.000 2.062 103 R HA 0.208 4.548 4.340 0.000 0.000 0.229 103 R C 2.203 178.492 176.300 -0.019 0.000 1.128 103 R CA 1.315 57.404 56.100 -0.017 0.000 0.960 103 R CB -1.431 28.858 30.300 -0.018 0.000 0.855 103 R HN 0.479 nan 8.270 nan 0.000 0.432 104 L N 0.206 121.400 121.223 -0.048 0.000 2.046 104 L HA -0.061 4.279 4.340 0.000 0.000 0.208 104 L C 1.959 178.816 176.870 -0.022 0.000 1.077 104 L CA 1.710 56.520 54.840 -0.050 0.000 0.747 104 L CB -0.442 41.539 42.059 -0.130 0.000 0.896 104 L HN 0.243 nan 8.230 nan 0.000 0.432 105 L N -1.012 120.197 121.223 -0.023 0.000 2.093 105 L HA -0.201 4.139 4.340 0.000 0.000 0.208 105 L C 2.602 179.489 176.870 0.029 0.000 1.085 105 L CA 1.418 56.261 54.840 0.004 0.000 0.755 105 L CB -0.584 41.476 42.059 0.002 0.000 0.904 105 L HN 0.408 nan 8.230 nan 0.000 0.435 106 Q N 0.699 120.512 119.800 0.022 0.000 2.079 106 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 106 Q C 1.948 177.974 176.000 0.045 0.000 0.974 106 Q CA 1.714 57.539 55.803 0.036 0.000 0.840 106 Q CB -0.014 28.738 28.738 0.023 0.000 0.898 106 Q HN 0.409 nan 8.270 nan 0.000 0.430 107 E N -0.996 119.223 120.200 0.031 0.000 2.072 107 E HA -0.140 4.210 4.350 0.000 0.000 0.191 107 E C 1.919 178.539 176.600 0.033 0.000 0.985 107 E CA 1.516 57.936 56.400 0.034 0.000 0.801 107 E CB -0.038 29.679 29.700 0.028 0.000 0.750 107 E HN 0.381 nan 8.360 nan 0.000 0.452 108 T N 0.167 114.737 114.554 0.026 0.000 2.720 108 T HA -0.192 4.158 4.350 0.000 0.000 0.268 108 T C 2.027 176.738 174.700 0.019 0.000 1.037 108 T CA 1.429 63.533 62.100 0.007 0.000 1.144 108 T CB -0.265 68.605 68.868 0.004 0.000 0.864 108 T HN 0.058 nan 8.240 nan 0.000 0.444 109 S N 0.474 116.231 115.700 0.095 0.000 2.356 109 S HA -0.144 4.326 4.470 0.000 0.000 0.223 109 S C 2.055 176.773 174.600 0.196 0.000 1.032 109 S CA 1.477 59.818 58.200 0.235 0.000 1.005 109 S CB -0.291 63.055 63.200 0.244 0.000 0.867 109 S HN 0.568 nan 8.310 nan 0.000 0.449 110 E N 0.391 120.663 120.200 0.121 0.000 2.085 110 E HA -0.228 4.123 4.350 0.000 0.000 0.194 110 E C 2.367 179.008 176.600 0.069 0.000 0.994 110 E CA 1.520 57.980 56.400 0.099 0.000 0.801 110 E CB -0.205 29.536 29.700 0.068 0.000 0.743 110 E HN 0.629 nan 8.360 nan 0.000 0.453 111 Q N 0.319 120.136 119.800 0.029 0.000 2.170 111 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 111 Q C 2.264 178.242 176.000 -0.037 0.000 0.976 111 Q CA 0.879 56.682 55.803 -0.000 0.000 0.858 111 Q CB -0.030 28.698 28.738 -0.018 0.000 0.907 111 Q HN 0.293 nan 8.270 nan 0.000 0.433 112 L N -0.419 120.730 121.223 -0.124 0.000 2.056 112 L HA -0.161 4.179 4.340 0.000 0.000 0.207 112 L C 2.243 179.040 176.870 -0.122 0.000 1.078 112 L CA 0.627 55.283 54.840 -0.306 0.000 0.749 112 L CB -0.292 41.179 42.059 -0.981 0.000 0.901 112 L HN 0.108 nan 8.230 nan 0.000 0.433 113 V N 0.008 119.974 119.914 0.087 0.000 2.295 113 V HA -0.297 3.823 4.120 0.000 0.000 0.246 113 V C 2.691 178.872 176.094 0.144 0.000 1.049 113 V CA 1.928 64.355 62.300 0.211 0.000 1.024 113 V CB -0.774 31.192 31.823 0.238 0.000 0.648 113 V HN 0.489 nan 8.190 nan 0.000 0.447 114 A N -0.799 122.094 122.820 0.121 0.000 1.969 114 A HA -0.134 4.186 4.320 0.000 0.000 0.218 114 A C 2.072 179.781 177.584 0.208 0.000 1.169 114 A CA 1.639 53.764 52.037 0.148 0.000 0.635 114 A CB -0.425 18.633 19.000 0.097 0.000 0.810 114 A HN 0.435 nan 8.150 nan 0.000 0.445 115 L N -0.497 120.806 121.223 0.133 0.000 2.341 115 L HA 0.080 4.420 4.340 0.000 0.000 0.214 115 L C 2.086 179.038 176.870 0.136 0.000 1.115 115 L CA 1.715 56.641 54.840 0.143 0.000 0.820 115 L CB -0.522 41.551 42.059 0.024 0.000 0.944 115 L HN 0.429 nan 8.230 nan 0.000 0.452 116 K N 0.207 120.653 120.400 0.077 0.000 2.044 116 K HA -0.143 4.177 4.320 0.000 0.000 0.210 116 K C -0.667 175.932 176.600 -0.000 0.000 1.049 116 K CA 1.897 58.199 56.287 0.026 0.000 0.927 116 K CB -0.848 31.690 32.500 0.064 0.000 0.713 116 K HN 0.311 nan 8.250 nan 0.000 0.443 117 P HA -0.090 nan 4.420 nan 0.000 0.233 117 P C 0.059 177.058 177.300 -0.502 0.000 1.167 117 P CA 0.952 63.873 63.100 -0.298 0.000 0.770 117 P CB -0.040 31.412 31.700 -0.414 0.000 0.837 118 W N -1.658 119.678 121.300 0.060 0.000 2.865 118 W HA 0.289 4.949 4.660 0.000 0.000 0.300 118 W C 1.787 178.439 176.519 0.221 0.000 1.096 118 W CA -0.461 56.954 57.345 0.117 0.000 1.524 118 W CB -0.821 28.721 29.460 0.138 0.000 0.991 118 W HN -0.231 nan 8.180 nan 0.000 0.571 119 I N 1.701 122.460 120.570 0.314 0.000 2.300 119 I HA -0.298 3.873 4.170 0.000 0.000 0.252 119 I C 2.283 178.609 176.117 0.348 0.000 1.119 119 I CA 2.411 63.835 61.300 0.206 0.000 1.384 119 I CB -0.486 37.395 38.000 -0.200 0.000 1.062 119 I HN 0.046 nan 8.210 nan 0.000 0.426 120 T N -4.034 110.654 114.554 0.224 0.000 3.054 120 T HA 0.194 4.544 4.350 0.000 0.000 0.255 120 T C 1.761 176.553 174.700 0.154 0.000 1.035 120 T CA -0.125 62.092 62.100 0.195 0.000 0.941 120 T CB -0.158 68.757 68.868 0.077 0.000 1.026 120 T HN 0.321 nan 8.240 nan 0.000 0.533 121 R N 0.246 120.847 120.500 0.168 0.000 2.237 121 R HA 0.283 4.623 4.340 0.000 0.000 0.195 121 R C 0.372 176.716 176.300 0.074 0.000 0.956 121 R CA 0.158 56.320 56.100 0.104 0.000 1.029 121 R CB 0.281 30.634 30.300 0.089 0.000 0.972 121 R HN 0.362 nan 8.270 nan 0.000 0.493 122 Q N 0.885 120.709 119.800 0.039 0.000 2.226 122 Q HA 0.181 4.521 4.340 0.000 0.000 0.256 122 Q C -0.797 174.903 176.000 -0.501 0.000 0.962 122 Q CA -0.638 54.953 55.803 -0.354 0.000 0.887 122 Q CB 1.454 29.692 28.738 -0.834 0.000 1.282 122 Q HN -0.114 nan 8.270 nan 0.000 0.449 123 N N 1.161 119.577 118.700 -0.474 0.000 2.426 123 N HA 0.176 4.916 4.740 0.000 0.000 0.257 123 N C -0.998 174.262 175.510 -0.416 0.000 1.002 123 N CA -0.093 52.784 53.050 -0.288 0.000 0.942 123 N CB 0.166 38.560 38.487 -0.155 0.000 1.112 123 N HN 0.401 nan 8.380 nan 0.000 0.499 124 F N 1.355 121.320 119.950 0.024 0.000 2.684 124 F HA 0.232 4.759 4.527 0.000 0.000 0.298 124 F C 1.909 177.686 175.800 -0.039 0.000 1.120 124 F CA -0.340 57.673 58.000 0.022 0.000 1.332 124 F CB 0.249 39.321 39.000 0.119 0.000 0.986 124 F HN 0.416 nan 8.300 nan 0.000 0.524 125 S N 0.757 116.488 115.700 0.052 0.000 2.383 125 S HA -0.235 4.235 4.470 0.000 0.000 0.229 125 S C 2.127 176.734 174.600 0.013 0.000 1.030 125 S CA 1.474 59.673 58.200 -0.002 0.000 1.002 125 S CB -0.305 62.882 63.200 -0.022 0.000 0.829 125 S HN 0.569 nan 8.310 nan 0.000 0.467 126 R N 0.222 120.745 120.500 0.039 0.000 2.310 126 R HA 0.220 4.561 4.340 0.000 0.000 0.202 126 R C 1.224 177.626 176.300 0.169 0.000 0.933 126 R CA 0.521 56.667 56.100 0.077 0.000 1.054 126 R CB -0.870 29.464 30.300 0.057 0.000 0.985 126 R HN 0.302 nan 8.270 nan 0.000 0.489 127 c N 0.725 119.433 118.600 0.180 0.000 2.594 127 c HA 0.238 4.808 4.570 0.000 0.000 0.265 127 c C 2.240 176.633 174.090 0.504 0.000 1.351 127 c CA -0.231 56.302 56.329 0.341 0.000 1.744 127 c CB -0.707 41.958 42.510 0.257 0.000 1.890 127 c HN 0.515 nan 8.230 nan 0.000 0.551 128 L N 0.638 121.926 121.223 0.109 0.000 2.261 128 L HA -0.081 4.259 4.340 0.000 0.000 0.216 128 L C 0.820 177.820 176.870 0.217 0.000 1.114 128 L CA 1.409 56.227 54.840 -0.036 0.000 0.777 128 L CB -0.463 41.504 42.059 -0.154 0.000 0.910 128 L HN 0.497 nan 8.230 nan 0.000 0.440 129 E N 0.827 121.176 120.200 0.248 0.000 2.092 129 E HA 0.307 4.657 4.350 0.000 0.000 0.271 129 E C -0.859 175.813 176.600 0.121 0.000 0.919 129 E CA -0.695 55.798 56.400 0.154 0.000 0.760 129 E CB 1.684 31.443 29.700 0.098 0.000 1.106 129 E HN 0.001 nan 8.360 nan 0.000 0.408 130 L N 3.123 124.257 121.223 -0.150 0.000 2.453 130 L HA 0.043 4.383 4.340 0.000 0.000 0.272 130 L C 0.418 176.866 176.870 -0.703 0.000 1.182 130 L CA 0.860 55.177 54.840 -0.871 0.000 0.858 130 L CB 0.343 41.966 42.059 -0.727 0.000 1.120 130 L HN 0.431 nan 8.230 nan 0.000 0.474 131 Q N 1.660 120.817 119.800 -1.072 0.000 2.387 131 Q HA 0.535 4.875 4.340 0.000 0.000 0.273 131 Q C -1.230 174.535 176.000 -0.393 0.000 1.089 131 Q CA -0.753 54.772 55.803 -0.464 0.000 0.824 131 Q CB 2.418 31.090 28.738 -0.110 0.000 1.367 131 Q HN 0.642 nan 8.270 nan 0.000 0.443 132 c N 1.047 119.525 118.600 -0.204 0.000 2.401 132 c HA 0.567 5.137 4.570 0.000 0.000 0.356 132 c C -0.092 173.959 174.090 -0.065 0.000 1.192 132 c CA -0.671 55.570 56.329 -0.147 0.000 2.028 132 c CB 1.382 43.807 42.510 -0.141 0.000 2.344 132 c HN 0.838 nan 8.230 nan 0.000 0.525 133 Q N 1.502 121.272 119.800 -0.050 0.000 2.399 133 Q HA 0.719 5.060 4.340 0.000 0.000 0.276 133 Q C -2.819 173.162 176.000 -0.031 0.000 1.098 133 Q CA -1.239 54.551 55.803 -0.020 0.000 0.827 133 Q CB 1.376 30.115 28.738 0.001 0.000 1.386 133 Q HN 0.505 nan 8.270 nan 0.000 0.443 134 P HA 0.000 nan 4.420 nan 0.000 0.216 134 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 134 P CB 0.000 31.691 31.700 -0.016 0.000 0.726