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 3gp7_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQPDPKPDEL HKSSKFTGLM EYMKVLYDDN HVSAINVKSI DQFLYFDLIY DATA SEQUENCE SIKDTKLGNY DNVRVEFKNK DLADKYKDKY VDVFGANYYY QcYFSXXXXX DATA SEQUENCE XXXXXXXXRK TcMYGGVTEH NGNQLDKYRS ITVRVFEDGK NLLSFDVQTN DATA SEQUENCE KKKVTAQELD YLTRHYLVKN KKLYEFNNSP YETGYIKFIE NENSFWYDMM DATA SEQUENCE PAPGDKFDQS KYLMMYNDNK MVDSKDVKIE VYLTTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.661 174.600 0.102 0.000 1.055 2 S CA 0.000 58.259 58.200 0.098 0.000 1.107 2 S CB 0.000 63.251 63.200 0.085 0.000 0.593 3 Q N 3.924 123.808 119.800 0.140 0.000 2.311 3 Q HA 0.293 4.635 4.340 0.003 0.000 0.272 3 Q C -2.244 173.871 176.000 0.191 0.000 1.012 3 Q CA -1.215 54.671 55.803 0.138 0.000 0.891 3 Q CB 0.359 29.162 28.738 0.108 0.000 1.201 3 Q HN 0.303 nan 8.270 nan 0.000 0.391 4 P HA -0.012 nan 4.420 nan 0.000 0.266 4 P C -0.999 176.444 177.300 0.238 0.000 1.195 4 P CA -0.006 63.178 63.100 0.141 0.000 0.768 4 P CB 0.513 32.273 31.700 0.099 0.000 0.838 5 D N 2.880 123.304 120.400 0.040 0.000 2.363 5 D HA 0.122 4.764 4.640 0.003 0.000 0.240 5 D C -2.037 174.019 176.300 -0.407 0.000 1.236 5 D CA -1.124 52.727 54.000 -0.249 0.000 0.927 5 D CB -0.800 39.794 40.800 -0.344 0.000 1.150 5 D HN 0.202 nan 8.370 nan 0.000 0.458 6 P HA -0.003 nan 4.420 nan 0.000 0.262 6 P C -0.277 176.775 177.300 -0.414 0.000 1.182 6 P CA 0.439 63.008 63.100 -0.886 0.000 0.761 6 P CB 0.493 31.360 31.700 -1.387 0.000 0.795 7 K N 4.678 124.958 120.400 -0.200 0.000 2.155 7 K HA 0.361 4.683 4.320 0.003 0.000 0.237 7 K C -2.144 174.384 176.600 -0.119 0.000 1.040 7 K CA -1.711 54.502 56.287 -0.122 0.000 0.912 7 K CB -0.566 31.907 32.500 -0.045 0.000 1.137 7 K HN 0.296 nan 8.250 nan 0.000 0.498 8 P HA -0.014 nan 4.420 nan 0.000 0.267 8 P C -0.945 176.335 177.300 -0.033 0.000 1.209 8 P CA 0.522 63.587 63.100 -0.057 0.000 0.763 8 P CB 0.338 32.016 31.700 -0.038 0.000 0.816 9 D N 0.787 121.173 120.400 -0.024 0.000 3.046 9 D HA -0.214 4.428 4.640 0.003 0.000 0.210 9 D C 1.018 177.330 176.300 0.020 0.000 1.124 9 D CA 1.310 55.315 54.000 0.008 0.000 0.986 9 D CB -1.040 39.772 40.800 0.020 0.000 1.118 9 D HN 0.656 nan 8.370 nan 0.000 0.416 10 E N 0.176 120.369 120.200 -0.013 0.000 2.107 10 E HA -0.041 4.311 4.350 0.003 0.000 0.191 10 E C 0.991 177.600 176.600 0.015 0.000 0.982 10 E CA 0.301 56.709 56.400 0.012 0.000 0.809 10 E CB 0.204 29.906 29.700 0.003 0.000 0.756 10 E HN 0.327 nan 8.360 nan 0.000 0.459 11 L N 1.940 123.148 121.223 -0.025 0.000 2.426 11 L HA 0.110 4.452 4.340 0.003 0.000 0.271 11 L C 0.205 177.149 176.870 0.122 0.000 1.169 11 L CA -0.147 54.693 54.840 -0.000 0.000 0.836 11 L CB 0.444 42.495 42.059 -0.014 0.000 1.112 11 L HN 0.228 nan 8.230 nan 0.000 0.465 12 H N 2.969 122.127 119.070 0.147 0.000 2.964 12 H HA 0.075 4.633 4.556 0.003 0.000 0.328 12 H C -0.378 175.026 175.328 0.126 0.000 1.030 12 H CA -0.137 55.994 56.048 0.138 0.000 1.445 12 H CB 0.520 30.373 29.762 0.152 0.000 1.449 12 H HN 0.381 nan 8.280 nan 0.000 0.581 13 K N 2.089 122.635 120.400 0.244 0.000 2.213 13 K HA 0.066 4.387 4.320 0.003 0.000 0.270 13 K C 0.904 177.608 176.600 0.173 0.000 1.002 13 K CA -0.257 56.137 56.287 0.177 0.000 0.868 13 K CB 1.682 34.263 32.500 0.134 0.000 1.093 13 K HN 0.688 nan 8.250 nan 0.000 0.454 14 S N 0.747 116.551 115.700 0.173 0.000 2.423 14 S HA -0.185 4.286 4.470 0.003 0.000 0.231 14 S C 1.940 176.649 174.600 0.182 0.000 1.014 14 S CA 1.474 59.787 58.200 0.188 0.000 0.965 14 S CB -0.263 63.045 63.200 0.181 0.000 0.785 14 S HN 0.660 nan 8.310 nan 0.000 0.495 15 S N 2.310 118.088 115.700 0.130 0.000 2.419 15 S HA -0.042 4.430 4.470 0.003 0.000 0.233 15 S C 1.575 176.224 174.600 0.080 0.000 1.016 15 S CA 0.831 59.086 58.200 0.091 0.000 0.974 15 S CB -0.547 62.694 63.200 0.068 0.000 0.786 15 S HN 0.635 nan 8.310 nan 0.000 0.492 16 K N 0.154 120.615 120.400 0.103 0.000 2.487 16 K HA 0.216 4.538 4.320 0.003 0.000 0.192 16 K C -0.213 176.454 176.600 0.113 0.000 1.027 16 K CA -0.120 56.218 56.287 0.086 0.000 1.054 16 K CB -0.027 32.525 32.500 0.086 0.000 0.824 16 K HN 0.496 nan 8.250 nan 0.000 0.510 17 F N 1.766 121.715 119.950 -0.002 0.000 2.391 17 F HA 0.084 4.613 4.527 0.003 0.000 0.359 17 F C 0.842 176.634 175.800 -0.013 0.000 1.122 17 F CA -0.548 57.441 58.000 -0.019 0.000 1.120 17 F CB 1.000 39.977 39.000 -0.038 0.000 1.142 17 F HN -0.100 nan 8.300 nan 0.000 0.483 18 T N 1.762 115.912 114.554 -0.673 0.000 3.092 18 T HA 0.401 4.753 4.350 0.003 0.000 0.258 18 T C 0.916 175.182 174.700 -0.723 0.000 1.031 18 T CA 0.109 61.879 62.100 -0.549 0.000 0.925 18 T CB -0.293 68.425 68.868 -0.251 0.000 1.036 18 T HN 0.635 nan 8.240 nan 0.000 0.544 19 G N 1.249 109.184 108.800 -1.443 0.000 2.531 19 G HA2 0.623 4.585 3.960 0.003 0.000 0.253 19 G HA3 0.623 4.585 3.960 0.003 0.000 0.253 19 G C -0.702 173.915 174.900 -0.472 0.000 1.439 19 G CA -1.079 43.537 45.100 -0.805 0.000 1.056 19 G HN 0.442 nan 8.290 nan 0.000 0.555 20 L N 0.481 121.712 121.223 0.014 0.000 2.264 20 L HA 0.232 4.574 4.340 0.003 0.000 0.289 20 L C 1.303 178.323 176.870 0.250 0.000 1.044 20 L CA -0.586 54.270 54.840 0.026 0.000 0.807 20 L CB 1.799 43.780 42.059 -0.129 0.000 1.192 20 L HN 0.522 nan 8.230 nan 0.000 0.425 21 M N 1.702 121.410 119.600 0.180 0.000 2.549 21 M HA -0.126 4.356 4.480 0.003 0.000 0.260 21 M C 1.736 177.962 176.300 -0.122 0.000 1.076 21 M CA 1.237 56.565 55.300 0.047 0.000 1.090 21 M CB -0.347 32.305 32.600 0.086 0.000 1.418 21 M HN 0.606 nan 8.290 nan 0.000 0.486 22 E N -0.557 119.512 120.200 -0.217 0.000 2.171 22 E HA -0.236 4.116 4.350 0.003 0.000 0.197 22 E C 1.339 177.816 176.600 -0.204 0.000 0.997 22 E CA 1.879 58.119 56.400 -0.267 0.000 0.810 22 E CB -0.451 28.896 29.700 -0.587 0.000 0.738 22 E HN 0.714 nan 8.360 nan 0.000 0.467 23 Y N -1.013 119.233 120.300 -0.091 0.000 2.421 23 Y HA -0.069 4.483 4.550 0.004 0.000 0.292 23 Y C 2.077 177.991 175.900 0.023 0.000 1.136 23 Y CA 1.258 59.393 58.100 0.058 0.000 1.255 23 Y CB -0.157 38.438 38.460 0.225 0.000 0.991 23 Y HN 0.210 nan 8.280 nan 0.000 0.552 24 M N 0.342 119.775 119.600 -0.278 0.000 2.325 24 M HA -0.003 4.479 4.480 0.003 0.000 0.265 24 M C 2.105 178.222 176.300 -0.305 0.000 1.094 24 M CA 1.557 56.517 55.300 -0.567 0.000 1.161 24 M CB -0.227 31.595 32.600 -1.297 0.000 1.358 24 M HN -0.021 nan 8.290 nan 0.000 0.446 25 K N -0.006 120.254 120.400 -0.233 0.000 2.089 25 K HA -0.168 4.153 4.320 0.003 0.000 0.210 25 K C 1.545 178.249 176.600 0.173 0.000 1.048 25 K CA 2.270 58.608 56.287 0.086 0.000 0.926 25 K CB -0.543 32.039 32.500 0.137 0.000 0.714 25 K HN 0.436 nan 8.250 nan 0.000 0.448 26 V N -0.696 119.283 119.914 0.107 0.000 2.913 26 V HA -0.103 4.018 4.120 0.003 0.000 0.260 26 V C 1.855 178.054 176.094 0.176 0.000 1.098 26 V CA 1.201 63.591 62.300 0.150 0.000 1.121 26 V CB -0.617 31.274 31.823 0.113 0.000 0.714 26 V HN 0.225 nan 8.190 nan 0.000 0.487 27 L N -1.438 119.852 121.223 0.111 0.000 2.376 27 L HA 0.050 4.392 4.340 0.003 0.000 0.219 27 L C 1.616 178.394 176.870 -0.154 0.000 1.133 27 L CA 1.341 56.151 54.840 -0.051 0.000 0.816 27 L CB -0.357 41.583 42.059 -0.199 0.000 0.933 27 L HN 0.397 nan 8.230 nan 0.000 0.449 28 Y N -1.674 118.871 120.300 0.409 0.000 2.682 28 Y HA 0.224 4.776 4.550 0.003 0.000 0.251 28 Y C 0.640 176.749 175.900 0.347 0.000 1.172 28 Y CA -1.073 57.268 58.100 0.401 0.000 1.186 28 Y CB -0.011 38.660 38.460 0.352 0.000 1.216 28 Y HN 0.017 nan 8.280 nan 0.000 0.540 29 D N 0.156 120.827 120.400 0.453 0.000 2.403 29 D HA -0.004 4.637 4.640 0.003 0.000 0.278 29 D C 0.884 177.539 176.300 0.591 0.000 1.230 29 D CA 0.186 54.432 54.000 0.410 0.000 1.062 29 D CB 0.605 41.572 40.800 0.278 0.000 1.119 29 D HN 0.044 nan 8.370 nan 0.000 0.557 30 D N -0.362 120.323 120.400 0.474 0.000 2.218 30 D HA -0.063 4.579 4.640 0.003 0.000 0.204 30 D C 0.090 176.625 176.300 0.392 0.000 0.976 30 D CA 0.875 55.131 54.000 0.427 0.000 0.853 30 D CB -0.027 40.951 40.800 0.297 0.000 0.939 30 D HN 0.238 nan 8.370 nan 0.000 0.481 31 N N 1.466 120.366 118.700 0.334 0.000 2.498 31 N HA 0.156 4.898 4.740 0.003 0.000 0.287 31 N C 0.108 175.724 175.510 0.177 0.000 1.097 31 N CA -0.019 53.152 53.050 0.201 0.000 0.973 31 N CB 1.421 40.011 38.487 0.172 0.000 1.153 31 N HN 0.339 nan 8.380 nan 0.000 0.472 32 H N -2.279 116.700 119.070 -0.152 0.000 2.967 32 H HA 0.310 4.868 4.556 0.003 0.000 0.318 32 H C -1.464 173.639 175.328 -0.374 0.000 1.375 32 H CA -0.749 55.041 56.048 -0.429 0.000 1.132 32 H CB 0.254 29.402 29.762 -1.023 0.000 1.848 32 H HN 0.068 nan 8.280 nan 0.000 0.524 33 V N 1.966 121.619 119.914 -0.434 0.000 2.546 33 V HA 0.454 4.575 4.120 0.003 0.000 0.284 33 V C 0.275 176.088 176.094 -0.468 0.000 1.050 33 V CA 0.192 62.260 62.300 -0.387 0.000 0.981 33 V CB 1.055 32.665 31.823 -0.356 0.000 0.990 33 V HN 0.925 nan 8.190 nan 0.000 0.474 34 S N 3.100 118.585 115.700 -0.359 0.000 2.533 34 S HA 0.933 5.405 4.470 0.003 0.000 0.271 34 S C -0.879 173.645 174.600 -0.126 0.000 1.143 34 S CA -0.191 57.860 58.200 -0.249 0.000 0.891 34 S CB 2.119 65.184 63.200 -0.225 0.000 1.105 34 S HN 1.614 nan 8.310 nan 0.000 0.468 35 A N 1.871 124.649 122.820 -0.070 0.000 2.604 35 A HA 0.809 5.131 4.320 0.003 0.000 0.295 35 A C -1.560 176.027 177.584 0.004 0.000 1.067 35 A CA -0.793 51.219 52.037 -0.041 0.000 0.683 35 A CB 1.045 20.001 19.000 -0.074 0.000 1.281 35 A HN 0.928 nan 8.150 nan 0.000 0.407 36 I N 1.383 121.970 120.570 0.028 0.000 2.465 36 I HA 0.394 4.566 4.170 0.003 0.000 0.291 36 I C 0.155 176.266 176.117 -0.010 0.000 1.014 36 I CA -0.539 60.801 61.300 0.066 0.000 1.093 36 I CB 1.886 39.947 38.000 0.102 0.000 1.267 36 I HN 0.808 nan 8.210 nan 0.000 0.431 37 N N 4.040 122.709 118.700 -0.051 0.000 2.696 37 N HA -0.151 4.591 4.740 0.003 0.000 0.256 37 N C -1.098 174.500 175.510 0.146 0.000 1.031 37 N CA 0.809 53.763 53.050 -0.161 0.000 0.730 37 N CB -0.441 37.699 38.487 -0.578 0.000 0.894 37 N HN 0.491 nan 8.380 nan 0.000 0.544 38 V N -2.192 117.836 119.914 0.190 0.000 2.960 38 V HA 0.779 4.901 4.120 0.003 0.000 0.315 38 V C 0.224 176.394 176.094 0.127 0.000 1.087 38 V CA -1.009 61.413 62.300 0.203 0.000 0.982 38 V CB 2.239 34.151 31.823 0.149 0.000 1.039 38 V HN 0.315 nan 8.190 nan 0.000 0.437 39 K N 1.713 122.076 120.400 -0.061 0.000 2.316 39 K HA 0.629 4.951 4.320 0.003 0.000 0.251 39 K C 0.126 176.615 176.600 -0.187 0.000 0.934 39 K CA -0.183 55.940 56.287 -0.273 0.000 0.802 39 K CB 2.069 34.021 32.500 -0.913 0.000 1.171 39 K HN 1.212 nan 8.250 nan 0.000 0.426 40 S N 3.133 118.623 115.700 -0.349 0.000 2.558 40 S HA 0.036 4.508 4.470 0.003 0.000 0.288 40 S C 1.037 175.401 174.600 -0.393 0.000 1.318 40 S CA -0.192 57.555 58.200 -0.754 0.000 1.056 40 S CB 0.042 62.834 63.200 -0.680 0.000 0.853 40 S HN 0.638 nan 8.310 nan 0.000 0.505 41 I N -2.220 118.136 120.570 -0.357 0.000 4.057 41 I HA 0.569 4.741 4.170 0.003 0.000 0.334 41 I C 0.118 176.138 176.117 -0.162 0.000 1.308 41 I CA -0.179 61.004 61.300 -0.195 0.000 1.125 41 I CB 0.189 38.113 38.000 -0.127 0.000 1.034 41 I HN 0.520 nan 8.210 nan 0.000 0.401 42 D N 0.296 120.572 120.400 -0.206 0.000 2.725 42 D HA 0.356 4.998 4.640 0.003 0.000 0.292 42 D C -1.799 174.403 176.300 -0.165 0.000 1.288 42 D CA -0.361 53.554 54.000 -0.141 0.000 0.784 42 D CB 1.685 42.424 40.800 -0.100 0.000 1.308 42 D HN 0.189 nan 8.370 nan 0.000 0.429 43 Q N 1.196 120.938 119.800 -0.097 0.000 2.295 43 Q HA 0.321 4.663 4.340 0.003 0.000 0.268 43 Q C -0.976 175.029 176.000 0.008 0.000 1.010 43 Q CA -0.621 55.129 55.803 -0.088 0.000 0.856 43 Q CB 1.535 30.229 28.738 -0.074 0.000 1.349 43 Q HN 0.526 nan 8.270 nan 0.000 0.412 44 F N 3.835 123.653 119.950 -0.220 0.000 2.204 44 F HA 0.366 4.894 4.527 0.003 0.000 0.276 44 F C -0.135 175.554 175.800 -0.185 0.000 1.085 44 F CA 0.057 57.952 58.000 -0.174 0.000 1.160 44 F CB 0.598 39.480 39.000 -0.196 0.000 1.091 44 F HN 0.439 nan 8.300 nan 0.000 0.522 45 L N -0.586 120.368 121.223 -0.449 0.000 2.335 45 L HA 0.145 4.487 4.340 0.003 0.000 0.268 45 L C 0.874 177.479 176.870 -0.440 0.000 1.016 45 L CA -1.126 53.376 54.840 -0.564 0.000 0.805 45 L CB 0.825 42.355 42.059 -0.882 0.000 1.311 45 L HN 0.360 nan 8.230 nan 0.000 0.456 46 Y N -0.307 119.904 120.300 -0.150 0.000 2.483 46 Y HA -0.156 4.395 4.550 0.003 0.000 0.291 46 Y C 1.306 177.267 175.900 0.103 0.000 1.143 46 Y CA 0.516 58.622 58.100 0.010 0.000 1.289 46 Y CB -0.823 37.691 38.460 0.089 0.000 0.983 46 Y HN 0.418 nan 8.280 nan 0.000 0.556 47 F N 0.163 119.927 119.950 -0.311 0.000 2.654 47 F HA 0.432 4.961 4.527 0.003 0.000 0.303 47 F C -0.644 175.223 175.800 0.111 0.000 1.099 47 F CA -1.472 56.484 58.000 -0.074 0.000 1.270 47 F CB -0.384 38.480 39.000 -0.227 0.000 1.024 47 F HN 0.076 nan 8.300 nan 0.000 0.548 48 D N 0.586 120.818 120.400 -0.281 0.000 2.450 48 D HA 0.683 5.324 4.640 0.003 0.000 0.238 48 D C -1.071 175.204 176.300 -0.041 0.000 1.020 48 D CA -0.612 53.285 54.000 -0.170 0.000 1.010 48 D CB 2.029 42.575 40.800 -0.424 0.000 1.342 48 D HN 0.157 nan 8.370 nan 0.000 0.530 49 L N -0.087 121.099 121.223 -0.062 0.000 2.422 49 L HA 0.484 4.826 4.340 0.003 0.000 0.264 49 L C -1.004 175.682 176.870 -0.308 0.000 0.984 49 L CA -1.202 53.562 54.840 -0.127 0.000 0.819 49 L CB 2.084 44.176 42.059 0.055 0.000 1.330 49 L HN 0.386 nan 8.230 nan 0.000 0.410 50 I N 1.798 122.106 120.570 -0.436 0.000 2.404 50 I HA 0.401 4.572 4.170 0.003 0.000 0.293 50 I C -0.785 175.009 176.117 -0.539 0.000 0.992 50 I CA -0.566 60.463 61.300 -0.452 0.000 1.149 50 I CB 1.423 39.188 38.000 -0.391 0.000 1.315 50 I HN 0.414 nan 8.210 nan 0.000 0.446 51 Y N 2.364 122.555 120.300 -0.181 0.000 2.468 51 Y HA 0.269 4.820 4.550 0.003 0.000 0.342 51 Y C 0.815 176.673 175.900 -0.070 0.000 1.021 51 Y CA -0.661 57.372 58.100 -0.112 0.000 1.079 51 Y CB 1.969 40.362 38.460 -0.112 0.000 1.226 51 Y HN 0.509 nan 8.280 nan 0.000 0.460 52 S N 4.299 120.054 115.700 0.092 0.000 2.681 52 S HA 0.500 4.972 4.470 0.003 0.000 0.313 52 S C -0.801 173.860 174.600 0.102 0.000 1.137 52 S CA -0.239 58.008 58.200 0.078 0.000 1.045 52 S CB -1.231 61.994 63.200 0.041 0.000 1.208 52 S HN 0.509 nan 8.310 nan 0.000 0.523 53 I N 4.433 125.074 120.570 0.118 0.000 2.447 53 I HA 0.394 4.566 4.170 0.003 0.000 0.287 53 I C -0.713 175.496 176.117 0.154 0.000 1.023 53 I CA -0.966 60.399 61.300 0.109 0.000 1.083 53 I CB 1.905 39.953 38.000 0.080 0.000 1.245 53 I HN 0.267 nan 8.210 nan 0.000 0.434 54 K N 3.709 124.142 120.400 0.056 0.000 2.172 54 K HA 0.228 4.550 4.320 0.003 0.000 0.276 54 K C -0.373 176.117 176.600 -0.183 0.000 1.013 54 K CA -0.614 55.650 56.287 -0.040 0.000 0.913 54 K CB 0.582 33.052 32.500 -0.050 0.000 1.055 54 K HN 0.346 nan 8.250 nan 0.000 0.461 55 D N 1.771 121.862 120.400 -0.515 0.000 2.435 55 D HA -0.007 4.635 4.640 0.003 0.000 0.230 55 D C 0.472 176.571 176.300 -0.335 0.000 1.215 55 D CA -0.014 53.571 54.000 -0.690 0.000 0.947 55 D CB 0.289 40.281 40.800 -1.346 0.000 1.048 55 D HN 0.580 nan 8.370 nan 0.000 0.512 56 T N 0.486 114.917 114.554 -0.205 0.000 3.085 56 T HA -0.076 4.276 4.350 0.003 0.000 0.263 56 T C 1.602 176.234 174.700 -0.114 0.000 1.127 56 T CA 0.563 62.584 62.100 -0.130 0.000 1.103 56 T CB 0.132 68.947 68.868 -0.088 0.000 0.921 56 T HN 0.339 nan 8.240 nan 0.000 0.510 57 K N 0.828 121.149 120.400 -0.132 0.000 2.067 57 K HA 0.217 4.539 4.320 0.003 0.000 0.203 57 K C 1.649 178.197 176.600 -0.086 0.000 1.048 57 K CA 0.783 57.015 56.287 -0.092 0.000 0.954 57 K CB 0.029 32.480 32.500 -0.082 0.000 0.737 57 K HN 0.380 nan 8.250 nan 0.000 0.444 58 L N -0.878 120.272 121.223 -0.121 0.000 3.086 58 L HA 0.318 4.660 4.340 0.003 0.000 0.274 58 L C 0.655 177.447 176.870 -0.131 0.000 1.184 58 L CA 0.167 54.949 54.840 -0.097 0.000 1.002 58 L CB 1.267 43.290 42.059 -0.060 0.000 1.383 58 L HN 0.506 nan 8.230 nan 0.000 0.582 59 G N 1.067 109.749 108.800 -0.196 0.000 2.225 59 G HA2 -0.313 3.649 3.960 0.003 0.000 0.267 59 G HA3 -0.313 3.649 3.960 0.003 0.000 0.267 59 G C 0.628 175.418 174.900 -0.183 0.000 1.024 59 G CA 0.659 45.644 45.100 -0.193 0.000 0.784 59 G HN 0.384 nan 8.290 nan 0.000 0.507 60 N N -0.762 117.805 118.700 -0.222 0.000 2.446 60 N HA 0.155 4.897 4.740 0.003 0.000 0.179 60 N C 0.534 176.091 175.510 0.078 0.000 1.054 60 N CA 1.541 54.548 53.050 -0.072 0.000 0.905 60 N CB -0.016 38.464 38.487 -0.012 0.000 0.973 60 N HN 0.880 nan 8.380 nan 0.000 0.448 61 Y N -2.913 117.415 120.300 0.047 0.000 2.609 61 Y HA 0.504 5.056 4.550 0.003 0.000 0.336 61 Y C -0.381 175.523 175.900 0.007 0.000 1.129 61 Y CA -1.177 56.948 58.100 0.042 0.000 1.040 61 Y CB 0.807 39.317 38.460 0.083 0.000 1.310 61 Y HN -0.319 nan 8.280 nan 0.000 0.460 62 D N -0.166 120.344 120.400 0.183 0.000 2.479 62 D HA 0.133 4.775 4.640 0.003 0.000 0.221 62 D C -0.612 175.786 176.300 0.163 0.000 1.104 62 D CA 0.414 54.480 54.000 0.110 0.000 0.849 62 D CB 0.715 41.538 40.800 0.038 0.000 1.072 62 D HN 0.549 nan 8.370 nan 0.000 0.502 63 N N 0.380 119.204 118.700 0.207 0.000 2.242 63 N HA 0.370 5.112 4.740 0.003 0.000 0.292 63 N C -1.254 174.339 175.510 0.138 0.000 1.125 63 N CA -0.374 52.779 53.050 0.172 0.000 0.783 63 N CB 3.566 42.171 38.487 0.197 0.000 1.558 63 N HN -0.268 nan 8.380 nan 0.000 0.472 64 V N 1.384 121.300 119.914 0.004 0.000 2.531 64 V HA 0.418 4.539 4.120 0.003 0.000 0.301 64 V C 0.110 176.012 176.094 -0.319 0.000 1.034 64 V CA -0.795 61.394 62.300 -0.186 0.000 0.865 64 V CB 2.171 33.857 31.823 -0.228 0.000 0.995 64 V HN 0.561 nan 8.190 nan 0.000 0.424 65 R N 3.605 123.768 120.500 -0.563 0.000 2.312 65 R HA 0.697 5.039 4.340 0.003 0.000 0.311 65 R C -1.509 174.487 176.300 -0.506 0.000 1.004 65 R CA -0.332 55.317 56.100 -0.751 0.000 0.902 65 R CB 1.593 31.182 30.300 -1.185 0.000 1.073 65 R HN 0.519 nan 8.270 nan 0.000 0.457 66 V N 4.590 124.265 119.914 -0.399 0.000 2.384 66 V HA 0.227 4.348 4.120 0.003 0.000 0.287 66 V C -0.183 175.586 176.094 -0.542 0.000 1.020 66 V CA -0.568 61.456 62.300 -0.459 0.000 0.850 66 V CB 1.344 32.945 31.823 -0.371 0.000 0.987 66 V HN 0.809 nan 8.190 nan 0.000 0.436 67 E N 4.042 123.928 120.200 -0.523 0.000 2.175 67 E HA 0.576 4.928 4.350 0.003 0.000 0.278 67 E C -1.427 175.081 176.600 -0.153 0.000 0.969 67 E CA -0.452 55.803 56.400 -0.243 0.000 0.796 67 E CB 1.064 30.717 29.700 -0.079 0.000 1.104 67 E HN 0.476 nan 8.360 nan 0.000 0.395 68 F N 2.184 122.300 119.950 0.277 0.000 2.572 68 F HA 0.326 4.854 4.527 0.003 0.000 0.342 68 F C 1.548 177.496 175.800 0.245 0.000 1.064 68 F CA -0.797 57.355 58.000 0.254 0.000 1.008 68 F CB 0.910 40.038 39.000 0.214 0.000 1.303 68 F HN 0.425 nan 8.300 nan 0.000 0.492 69 K N -0.147 120.475 120.400 0.370 0.000 2.288 69 K HA -0.061 4.261 4.320 0.003 0.000 0.201 69 K C -0.593 176.079 176.600 0.119 0.000 1.048 69 K CA 0.950 57.336 56.287 0.165 0.000 0.956 69 K CB -0.152 32.415 32.500 0.112 0.000 0.746 69 K HN 0.824 nan 8.250 nan 0.000 0.461 70 N N -2.295 116.533 118.700 0.213 0.000 2.927 70 N HA 0.021 4.763 4.740 0.003 0.000 0.248 70 N C -0.380 175.297 175.510 0.279 0.000 1.443 70 N CA -0.886 52.283 53.050 0.198 0.000 0.870 70 N CB 0.855 39.408 38.487 0.110 0.000 1.444 70 N HN -0.298 nan 8.380 nan 0.000 0.519 71 K N -0.590 120.007 120.400 0.329 0.000 2.148 71 K HA -0.163 4.159 4.320 0.003 0.000 0.204 71 K C 0.629 177.297 176.600 0.114 0.000 1.050 71 K CA 1.664 58.146 56.287 0.325 0.000 0.942 71 K CB -0.260 32.404 32.500 0.274 0.000 0.724 71 K HN 0.666 nan 8.250 nan 0.000 0.446 72 D N 0.657 121.085 120.400 0.048 0.000 2.123 72 D HA -0.186 4.456 4.640 0.003 0.000 0.196 72 D C 1.908 178.133 176.300 -0.125 0.000 0.992 72 D CA 1.222 55.201 54.000 -0.036 0.000 0.833 72 D CB -0.002 40.776 40.800 -0.037 0.000 0.954 72 D HN 0.194 nan 8.370 nan 0.000 0.455 73 L N -0.020 121.113 121.223 -0.150 0.000 2.017 73 L HA -0.124 4.217 4.340 0.003 0.000 0.208 73 L C 2.645 179.152 176.870 -0.605 0.000 1.073 73 L CA 1.303 55.907 54.840 -0.394 0.000 0.745 73 L CB -0.554 41.272 42.059 -0.389 0.000 0.894 73 L HN 0.098 nan 8.230 nan 0.000 0.432 74 A N -0.423 122.167 122.820 -0.383 0.000 1.933 74 A HA -0.230 4.092 4.320 0.003 0.000 0.218 74 A C 1.916 179.449 177.584 -0.086 0.000 1.175 74 A CA 1.955 53.906 52.037 -0.143 0.000 0.628 74 A CB -0.503 18.588 19.000 0.151 0.000 0.814 74 A HN 0.376 nan 8.150 nan 0.000 0.444 75 D N -0.461 119.888 120.400 -0.085 0.000 2.144 75 D HA -0.127 4.514 4.640 0.003 0.000 0.200 75 D C 1.869 178.082 176.300 -0.146 0.000 0.978 75 D CA 1.263 55.217 54.000 -0.077 0.000 0.833 75 D CB -0.241 40.523 40.800 -0.060 0.000 0.961 75 D HN 0.527 nan 8.370 nan 0.000 0.470 76 K N -0.295 119.945 120.400 -0.266 0.000 2.063 76 K HA -0.169 4.152 4.320 0.003 0.000 0.208 76 K C 1.427 177.751 176.600 -0.460 0.000 1.048 76 K CA 1.144 57.175 56.287 -0.427 0.000 0.928 76 K CB 0.005 32.103 32.500 -0.669 0.000 0.713 76 K HN 0.196 nan 8.250 nan 0.000 0.442 77 Y N 0.281 120.515 120.300 -0.109 0.000 2.458 77 Y HA 0.116 4.668 4.550 0.003 0.000 0.254 77 Y C 1.943 177.847 175.900 0.007 0.000 1.120 77 Y CA 0.108 58.197 58.100 -0.018 0.000 1.282 77 Y CB 0.119 38.604 38.460 0.042 0.000 1.109 77 Y HN -0.003 nan 8.280 nan 0.000 0.526 78 K N 0.690 121.134 120.400 0.075 0.000 2.034 78 K HA -0.202 4.120 4.320 0.003 0.000 0.214 78 K C -0.015 176.573 176.600 -0.020 0.000 1.051 78 K CA 2.216 58.512 56.287 0.015 0.000 0.931 78 K CB -0.117 32.372 32.500 -0.017 0.000 0.715 78 K HN 0.201 nan 8.250 nan 0.000 0.446 79 D N 0.697 121.088 120.400 -0.014 0.000 2.755 79 D HA 0.104 4.746 4.640 0.003 0.000 0.257 79 D C -0.648 175.648 176.300 -0.006 0.000 1.291 79 D CA 0.112 54.091 54.000 -0.035 0.000 0.836 79 D CB 0.643 41.429 40.800 -0.023 0.000 1.059 79 D HN 0.154 nan 8.370 nan 0.000 0.486 80 K N 0.331 120.757 120.400 0.043 0.000 2.156 80 K HA 0.313 4.635 4.320 0.003 0.000 0.254 80 K C -0.611 176.033 176.600 0.075 0.000 0.950 80 K CA -0.756 55.605 56.287 0.123 0.000 0.849 80 K CB 1.738 34.370 32.500 0.220 0.000 1.100 80 K HN -0.091 nan 8.250 nan 0.000 0.434 81 Y N 1.541 121.927 120.300 0.144 0.000 2.402 81 Y HA 0.149 4.701 4.550 0.003 0.000 0.333 81 Y C 0.527 176.533 175.900 0.176 0.000 1.076 81 Y CA -0.254 57.926 58.100 0.134 0.000 1.299 81 Y CB 0.741 39.245 38.460 0.074 0.000 1.197 81 Y HN 0.218 nan 8.280 nan 0.000 0.517 82 V N -0.240 119.831 119.914 0.261 0.000 3.141 82 V HA 0.663 4.785 4.120 0.003 0.000 0.312 82 V C -1.020 175.145 176.094 0.118 0.000 1.157 82 V CA -1.126 61.279 62.300 0.175 0.000 1.041 82 V CB 2.426 34.279 31.823 0.051 0.000 1.071 82 V HN 0.475 nan 8.190 nan 0.000 0.441 83 D N 0.795 121.246 120.400 0.086 0.000 2.198 83 D HA 0.726 5.367 4.640 0.003 0.000 0.247 83 D C -0.753 175.507 176.300 -0.067 0.000 1.010 83 D CA -0.139 53.895 54.000 0.057 0.000 0.880 83 D CB 2.177 43.055 40.800 0.129 0.000 1.209 83 D HN 0.565 nan 8.370 nan 0.000 0.451 84 V N 1.932 121.787 119.914 -0.099 0.000 2.604 84 V HA 0.536 4.657 4.120 0.003 0.000 0.305 84 V C -1.042 175.043 176.094 -0.016 0.000 1.043 84 V CA -0.835 61.361 62.300 -0.173 0.000 0.888 84 V CB 1.809 33.399 31.823 -0.388 0.000 0.995 84 V HN 0.430 nan 8.190 nan 0.000 0.429 85 F N 2.951 122.810 119.950 -0.151 0.000 2.653 85 F HA 0.827 5.356 4.527 0.003 0.000 0.327 85 F C 0.052 175.757 175.800 -0.158 0.000 1.195 85 F CA -0.133 57.803 58.000 -0.106 0.000 0.993 85 F CB 1.845 40.803 39.000 -0.070 0.000 1.259 85 F HN 0.703 nan 8.300 nan 0.000 0.478 86 G N 2.655 111.352 108.800 -0.172 0.000 2.660 86 G HA2 0.648 4.609 3.960 0.003 0.000 0.290 86 G HA3 0.648 4.609 3.960 0.003 0.000 0.290 86 G C -2.008 172.765 174.900 -0.212 0.000 1.432 86 G CA -0.475 44.566 45.100 -0.099 0.000 0.807 86 G HN 0.891 nan 8.290 nan 0.000 0.485 87 A N 1.065 123.832 122.820 -0.088 0.000 2.320 87 A HA 0.645 4.967 4.320 0.003 0.000 0.287 87 A C 0.274 177.855 177.584 -0.005 0.000 1.181 87 A CA -0.652 51.356 52.037 -0.049 0.000 0.831 87 A CB 0.094 19.145 19.000 0.086 0.000 1.102 87 A HN 0.907 nan 8.150 nan 0.000 0.513 88 N N 1.229 119.872 118.700 -0.094 0.000 2.404 88 N HA 0.633 5.375 4.740 0.003 0.000 0.297 88 N C -0.927 174.497 175.510 -0.144 0.000 1.163 88 N CA -0.416 52.506 53.050 -0.213 0.000 0.864 88 N CB 1.365 39.564 38.487 -0.479 0.000 1.247 88 N HN 0.628 nan 8.380 nan 0.000 0.510 89 Y N -2.496 117.617 120.300 -0.312 0.000 2.602 89 Y HA 0.592 5.144 4.550 0.003 0.000 0.342 89 Y C -0.576 175.095 175.900 -0.383 0.000 1.029 89 Y CA -1.024 56.951 58.100 -0.209 0.000 1.080 89 Y CB 1.071 39.545 38.460 0.024 0.000 1.284 89 Y HN 0.454 nan 8.280 nan 0.000 0.485 90 Y N -0.725 119.715 120.300 0.234 0.000 2.572 90 Y HA 0.191 4.743 4.550 0.003 0.000 0.274 90 Y C -0.015 176.043 175.900 0.263 0.000 1.135 90 Y CA -0.510 57.663 58.100 0.122 0.000 1.230 90 Y CB -0.005 38.542 38.460 0.146 0.000 1.293 90 Y HN 0.661 nan 8.280 nan 0.000 0.501 91 Y N 3.919 124.493 120.300 0.457 0.000 2.677 91 Y HA 0.033 4.585 4.550 0.002 0.000 0.335 91 Y C 0.761 176.852 175.900 0.318 0.000 1.162 91 Y CA -0.070 58.222 58.100 0.321 0.000 1.483 91 Y CB -0.267 38.342 38.460 0.248 0.000 1.209 91 Y HN 0.303 nan 8.280 nan 0.000 0.528 92 Q N 2.389 121.983 119.800 -0.344 0.000 2.481 92 Q HA -0.316 4.026 4.340 0.003 0.000 0.272 92 Q C -0.200 175.865 176.000 0.109 0.000 1.157 92 Q CA 0.875 56.544 55.803 -0.224 0.000 0.935 92 Q CB -1.867 26.650 28.738 -0.369 0.000 1.338 92 Q HN 0.679 nan 8.270 nan 0.000 0.494 93 c N 1.261 119.948 118.600 0.146 0.000 2.349 93 c HA 0.602 5.174 4.570 0.003 0.000 0.348 93 c C -0.242 173.893 174.090 0.076 0.000 1.223 93 c CA -0.258 56.106 56.329 0.057 0.000 1.746 93 c CB -0.478 41.889 42.510 -0.240 0.000 2.360 93 c HN 0.398 nan 8.230 nan 0.000 0.533 94 Y N 6.053 126.326 120.300 -0.045 0.000 2.571 94 Y HA 0.814 5.366 4.550 0.004 0.000 0.341 94 Y C -1.021 174.777 175.900 -0.170 0.000 1.076 94 Y CA -1.096 56.876 58.100 -0.213 0.000 1.029 94 Y CB 1.617 39.964 38.460 -0.189 0.000 1.308 94 Y HN 0.772 nan 8.280 nan 0.000 0.461 95 F N 0.700 119.871 119.950 -1.298 0.000 2.725 95 F HA 0.679 5.208 4.527 0.003 0.000 0.309 95 F C -1.156 173.747 175.800 -1.496 0.000 1.132 95 F CA -0.903 56.201 58.000 -1.492 0.000 0.957 95 F CB 0.373 38.693 39.000 -1.133 0.000 1.286 95 F HN 0.460 nan 8.300 nan 0.000 0.440 111 K N 0.258 120.674 120.400 0.028 0.000 2.435 111 K HA 0.592 4.914 4.320 0.003 0.000 0.251 111 K C -0.615 175.996 176.600 0.019 0.000 0.954 111 K CA -0.582 55.683 56.287 -0.036 0.000 0.820 111 K CB 2.843 35.078 32.500 -0.443 0.000 1.292 111 K HN -0.111 nan 8.250 nan 0.000 0.436 112 T N -0.064 114.419 114.554 -0.118 0.000 2.864 112 T HA 0.581 4.933 4.350 0.003 0.000 0.299 112 T C -1.486 172.916 174.700 -0.497 0.000 1.166 112 T CA -0.423 61.399 62.100 -0.464 0.000 1.007 112 T CB 0.942 69.271 68.868 -0.898 0.000 1.219 112 T HN 0.683 nan 8.240 nan 0.000 0.506 113 c N 3.182 121.311 118.600 -0.785 0.000 2.802 113 c HA 0.936 5.508 4.570 0.003 0.000 0.307 113 c C -0.403 173.249 174.090 -0.731 0.000 1.222 113 c CA -0.748 55.099 56.329 -0.803 0.000 1.580 113 c CB 0.878 42.710 42.510 -1.130 0.000 2.119 113 c HN 1.061 nan 8.230 nan 0.000 0.479 114 M N 0.965 120.214 119.600 -0.585 0.000 2.880 114 M HA 0.702 5.184 4.480 0.003 0.000 0.269 114 M C -2.249 173.724 176.300 -0.545 0.000 1.248 114 M CA -0.670 54.399 55.300 -0.386 0.000 0.821 114 M CB 1.728 34.153 32.600 -0.293 0.000 1.650 114 M HN 0.546 nan 8.290 nan 0.000 0.479 115 Y N 0.172 120.442 120.300 -0.050 0.000 2.485 115 Y HA 0.726 5.277 4.550 0.003 0.000 0.345 115 Y C 1.017 176.839 175.900 -0.130 0.000 0.998 115 Y CA 0.543 58.590 58.100 -0.087 0.000 1.059 115 Y CB 1.916 40.403 38.460 0.046 0.000 1.234 115 Y HN 1.138 nan 8.280 nan 0.000 0.461 116 G N 1.428 110.150 108.800 -0.130 0.000 2.614 116 G HA2 -0.018 3.944 3.960 0.003 0.000 0.303 116 G HA3 -0.018 3.944 3.960 0.003 0.000 0.303 116 G C 0.980 175.825 174.900 -0.091 0.000 1.270 116 G CA 0.475 45.552 45.100 -0.039 0.000 0.988 116 G HN 2.013 nan 8.290 nan 0.000 0.551 117 G N -2.912 105.879 108.800 -0.015 0.000 2.160 117 G HA2 0.115 4.077 3.960 0.003 0.000 0.251 117 G HA3 0.115 4.077 3.960 0.003 0.000 0.251 117 G C 0.236 175.090 174.900 -0.076 0.000 1.008 117 G CA 1.047 46.123 45.100 -0.040 0.000 0.724 117 G HN 1.820 nan 8.290 nan 0.000 0.514 118 V N 1.173 121.026 119.914 -0.101 0.000 2.448 118 V HA 0.824 4.946 4.120 0.003 0.000 0.295 118 V C 0.337 176.231 176.094 -0.334 0.000 1.025 118 V CA 0.191 62.333 62.300 -0.263 0.000 0.859 118 V CB 1.999 33.621 31.823 -0.334 0.000 0.988 118 V HN 0.838 nan 8.190 nan 0.000 0.431 119 T N 0.640 115.067 114.554 -0.212 0.000 2.921 119 T HA 0.537 4.888 4.350 0.003 0.000 0.297 119 T C -0.548 174.179 174.700 0.045 0.000 1.013 119 T CA -0.714 61.353 62.100 -0.054 0.000 0.990 119 T CB 1.760 70.632 68.868 0.007 0.000 1.023 119 T HN 0.677 nan 8.240 nan 0.000 0.447 120 E N 0.898 121.219 120.200 0.202 0.000 2.442 120 E HA -0.051 4.301 4.350 0.003 0.000 0.262 120 E C 0.595 177.301 176.600 0.178 0.000 1.004 120 E CA 0.103 56.650 56.400 0.246 0.000 0.928 120 E CB 0.486 30.336 29.700 0.251 0.000 0.937 120 E HN 0.839 nan 8.360 nan 0.000 0.446 121 H N 3.592 122.740 119.070 0.131 0.000 2.317 121 H HA 0.044 4.602 4.556 0.003 0.000 0.304 121 H C 0.063 175.441 175.328 0.082 0.000 1.067 121 H CA 1.021 57.130 56.048 0.101 0.000 1.352 121 H CB 0.227 30.060 29.762 0.118 0.000 1.398 121 H HN 0.373 nan 8.280 nan 0.000 0.510 122 N N 0.221 119.024 118.700 0.172 0.000 2.483 122 N HA 0.132 4.874 4.740 0.003 0.000 0.264 122 N C 1.004 176.527 175.510 0.021 0.000 1.197 122 N CA 1.258 54.371 53.050 0.104 0.000 0.927 122 N CB 0.705 39.275 38.487 0.138 0.000 1.065 122 N HN 0.759 nan 8.380 nan 0.000 0.461 123 G N 2.316 111.106 108.800 -0.016 0.000 2.212 123 G HA2 -0.352 3.610 3.960 0.003 0.000 0.266 123 G HA3 -0.352 3.610 3.960 0.003 0.000 0.266 123 G C 0.758 175.637 174.900 -0.035 0.000 0.978 123 G CA 0.366 45.458 45.100 -0.015 0.000 0.632 123 G HN 0.687 nan 8.290 nan 0.000 0.537 124 N N 0.018 118.672 118.700 -0.076 0.000 2.280 124 N HA 0.052 4.794 4.740 0.003 0.000 0.192 124 N C -0.030 175.425 175.510 -0.091 0.000 1.109 124 N CA -0.029 52.981 53.050 -0.066 0.000 0.855 124 N CB 0.028 38.487 38.487 -0.046 0.000 0.974 124 N HN 0.379 nan 8.380 nan 0.000 0.482 125 Q N 1.157 120.881 119.800 -0.126 0.000 2.243 125 Q HA 0.291 4.633 4.340 0.003 0.000 0.252 125 Q C -0.157 175.821 176.000 -0.036 0.000 0.909 125 Q CA -0.234 55.511 55.803 -0.095 0.000 0.922 125 Q CB 2.237 30.898 28.738 -0.127 0.000 1.215 125 Q HN 0.238 nan 8.270 nan 0.000 0.427 126 L N 1.882 123.101 121.223 -0.008 0.000 2.399 126 L HA 0.152 4.494 4.340 0.003 0.000 0.266 126 L C 1.145 178.021 176.870 0.011 0.000 1.114 126 L CA -0.510 54.331 54.840 0.002 0.000 0.804 126 L CB 0.554 42.620 42.059 0.012 0.000 1.146 126 L HN 0.512 nan 8.230 nan 0.000 0.451 127 D N 0.705 121.106 120.400 0.001 0.000 2.178 127 D HA -0.075 4.567 4.640 0.003 0.000 0.202 127 D C 0.500 176.805 176.300 0.008 0.000 0.974 127 D CA 1.449 55.453 54.000 0.006 0.000 0.841 127 D CB 0.270 41.068 40.800 -0.003 0.000 0.953 127 D HN 0.296 nan 8.370 nan 0.000 0.478 128 K N 0.212 120.600 120.400 -0.020 0.000 2.427 128 K HA 0.156 4.478 4.320 0.003 0.000 0.252 128 K C -0.808 175.744 176.600 -0.081 0.000 0.931 128 K CA -0.937 55.312 56.287 -0.063 0.000 0.793 128 K CB 1.063 33.476 32.500 -0.145 0.000 1.211 128 K HN -0.131 nan 8.250 nan 0.000 0.426 129 Y N 1.166 121.477 120.300 0.018 0.000 2.788 129 Y HA 0.185 4.737 4.550 0.003 0.000 0.341 129 Y C -0.136 175.771 175.900 0.013 0.000 1.258 129 Y CA -0.337 57.774 58.100 0.018 0.000 1.503 129 Y CB 0.553 39.030 38.460 0.029 0.000 1.325 129 Y HN 0.624 nan 8.280 nan 0.000 0.614 130 R N 1.988 122.570 120.500 0.137 0.000 2.474 130 R HA 0.539 4.881 4.340 0.003 0.000 0.295 130 R C -1.002 175.407 176.300 0.182 0.000 0.980 130 R CA -0.612 55.519 56.100 0.051 0.000 0.934 130 R CB 1.127 31.449 30.300 0.037 0.000 1.101 130 R HN 0.892 nan 8.270 nan 0.000 0.469 131 S N 3.517 119.285 115.700 0.113 0.000 2.489 131 S HA 0.505 4.977 4.470 0.003 0.000 0.291 131 S C -0.445 174.179 174.600 0.039 0.000 1.151 131 S CA -0.545 57.729 58.200 0.122 0.000 1.082 131 S CB 0.871 64.142 63.200 0.118 0.000 1.019 131 S HN 0.429 nan 8.310 nan 0.000 0.492 132 I N 2.261 122.838 120.570 0.012 0.000 2.436 132 I HA 0.255 4.427 4.170 0.003 0.000 0.289 132 I C -0.075 175.972 176.117 -0.117 0.000 1.010 132 I CA -0.487 60.792 61.300 -0.036 0.000 1.098 132 I CB 2.094 40.084 38.000 -0.017 0.000 1.266 132 I HN 0.422 nan 8.210 nan 0.000 0.434 133 T N 5.520 119.988 114.554 -0.143 0.000 2.832 133 T HA 0.286 4.638 4.350 0.003 0.000 0.296 133 T C 0.008 174.500 174.700 -0.346 0.000 0.968 133 T CA -0.315 61.642 62.100 -0.238 0.000 1.107 133 T CB 1.076 69.836 68.868 -0.179 0.000 0.916 133 T HN 0.179 nan 8.240 nan 0.000 0.517 134 V N 5.588 125.141 119.914 -0.601 0.000 2.383 134 V HA 0.351 4.473 4.120 0.003 0.000 0.275 134 V C 0.497 176.228 176.094 -0.606 0.000 1.036 134 V CA -0.724 61.148 62.300 -0.713 0.000 0.889 134 V CB 0.883 31.919 31.823 -1.312 0.000 0.985 134 V HN 0.720 nan 8.190 nan 0.000 0.459 135 R N 3.570 123.812 120.500 -0.430 0.000 2.229 135 R HA 0.580 4.922 4.340 0.003 0.000 0.328 135 R C -0.976 175.010 176.300 -0.523 0.000 1.009 135 R CA -0.535 55.286 56.100 -0.465 0.000 0.864 135 R CB 1.704 31.759 30.300 -0.409 0.000 1.085 135 R HN 0.540 nan 8.270 nan 0.000 0.453 136 V N 4.805 124.410 119.914 -0.515 0.000 2.439 136 V HA 0.349 4.471 4.120 0.003 0.000 0.282 136 V C -0.403 175.333 176.094 -0.596 0.000 1.039 136 V CA -0.403 61.651 62.300 -0.410 0.000 0.913 136 V CB 0.667 32.379 31.823 -0.186 0.000 0.983 136 V HN 0.505 nan 8.190 nan 0.000 0.460 137 F N 2.343 122.050 119.950 -0.405 0.000 2.467 137 F HA 0.521 5.050 4.527 0.003 0.000 0.336 137 F C 0.520 176.208 175.800 -0.186 0.000 1.123 137 F CA -0.574 57.243 58.000 -0.305 0.000 0.964 137 F CB 1.632 40.361 39.000 -0.452 0.000 1.136 137 F HN 0.439 nan 8.300 nan 0.000 0.447 138 E N 3.006 123.241 120.200 0.058 0.000 2.155 138 E HA 0.186 4.537 4.350 0.003 0.000 0.264 138 E C -1.039 175.632 176.600 0.117 0.000 0.886 138 E CA -0.511 55.938 56.400 0.082 0.000 0.752 138 E CB 1.225 30.980 29.700 0.092 0.000 1.133 138 E HN 0.579 nan 8.360 nan 0.000 0.414 139 D N 2.614 123.092 120.400 0.130 0.000 2.772 139 D HA -0.206 4.435 4.640 0.003 0.000 0.233 139 D C 0.877 177.252 176.300 0.125 0.000 1.143 139 D CA 1.559 55.627 54.000 0.114 0.000 0.700 139 D CB -1.158 39.697 40.800 0.091 0.000 1.076 139 D HN 1.034 nan 8.370 nan 0.000 0.430 140 G N -1.225 107.685 108.800 0.185 0.000 2.199 140 G HA2 -0.329 3.633 3.960 0.003 0.000 0.254 140 G HA3 -0.329 3.633 3.960 0.003 0.000 0.254 140 G C 0.178 175.260 174.900 0.302 0.000 0.982 140 G CA 0.544 45.771 45.100 0.211 0.000 0.632 140 G HN 0.311 nan 8.290 nan 0.000 0.529 141 K N 0.798 121.340 120.400 0.236 0.000 2.244 141 K HA 0.317 4.639 4.320 0.003 0.000 0.260 141 K C -0.399 176.200 176.600 -0.002 0.000 0.951 141 K CA -0.879 55.497 56.287 0.149 0.000 0.826 141 K CB 1.333 33.871 32.500 0.064 0.000 1.108 141 K HN 0.330 nan 8.250 nan 0.000 0.433 142 N N 5.045 123.639 118.700 -0.177 0.000 2.555 142 N HA 0.007 4.748 4.740 0.003 0.000 0.244 142 N C 0.015 175.352 175.510 -0.288 0.000 1.114 142 N CA -0.272 52.441 53.050 -0.562 0.000 0.963 142 N CB 0.409 38.386 38.487 -0.851 0.000 1.276 142 N HN 0.244 nan 8.380 nan 0.000 0.510 143 L N 2.430 123.524 121.223 -0.214 0.000 2.416 143 L HA 0.254 4.595 4.340 0.003 0.000 0.216 143 L C 0.298 177.100 176.870 -0.112 0.000 1.098 143 L CA 0.530 55.298 54.840 -0.120 0.000 0.840 143 L CB -0.922 41.100 42.059 -0.062 0.000 0.981 143 L HN 0.536 nan 8.230 nan 0.000 0.462 144 L N -1.209 119.925 121.223 -0.148 0.000 2.422 144 L HA 0.634 4.976 4.340 0.003 0.000 0.264 144 L C -0.621 176.168 176.870 -0.135 0.000 0.984 144 L CA 0.087 54.878 54.840 -0.082 0.000 0.819 144 L CB 2.241 44.299 42.059 -0.002 0.000 1.330 144 L HN -0.142 nan 8.230 nan 0.000 0.410 145 S N 3.170 118.815 115.700 -0.091 0.000 2.599 145 S HA 0.931 5.402 4.470 0.003 0.000 0.287 145 S C -1.315 173.264 174.600 -0.034 0.000 1.105 145 S CA -0.350 57.757 58.200 -0.156 0.000 0.899 145 S CB 1.734 64.809 63.200 -0.209 0.000 1.100 145 S HN 0.644 nan 8.310 nan 0.000 0.482 146 F N -1.061 118.709 119.950 -0.299 0.000 2.713 146 F HA 0.692 5.221 4.527 0.003 0.000 0.311 146 F C -1.704 173.926 175.800 -0.282 0.000 1.141 146 F CA -1.052 56.736 58.000 -0.354 0.000 0.939 146 F CB 0.663 39.198 39.000 -0.775 0.000 1.325 146 F HN 0.284 nan 8.300 nan 0.000 0.453 147 D N 1.729 122.106 120.400 -0.038 0.000 2.217 147 D HA 0.575 5.217 4.640 0.003 0.000 0.248 147 D C -0.424 175.902 176.300 0.043 0.000 1.008 147 D CA -0.217 53.735 54.000 -0.080 0.000 0.914 147 D CB 2.296 43.100 40.800 0.008 0.000 1.182 147 D HN 0.692 nan 8.370 nan 0.000 0.451 148 V N -1.097 118.810 119.914 -0.011 0.000 2.919 148 V HA 0.702 4.824 4.120 0.003 0.000 0.316 148 V C -0.590 175.541 176.094 0.062 0.000 1.077 148 V CA -0.783 61.561 62.300 0.073 0.000 0.977 148 V CB 1.777 33.646 31.823 0.076 0.000 1.039 148 V HN 0.385 nan 8.190 nan 0.000 0.441 149 Q N 0.525 120.362 119.800 0.061 0.000 2.413 149 Q HA 0.790 5.132 4.340 0.003 0.000 0.276 149 Q C -0.721 175.310 176.000 0.051 0.000 1.099 149 Q CA -0.456 55.396 55.803 0.081 0.000 0.814 149 Q CB 2.362 31.091 28.738 -0.015 0.000 1.379 149 Q HN 1.029 nan 8.270 nan 0.000 0.436 150 T N -0.533 114.077 114.554 0.094 0.000 2.868 150 T HA 0.349 4.701 4.350 0.003 0.000 0.306 150 T C -0.791 173.976 174.700 0.112 0.000 1.224 150 T CA -0.525 61.606 62.100 0.052 0.000 1.012 150 T CB 1.057 69.920 68.868 -0.009 0.000 1.221 150 T HN 0.694 nan 8.240 nan 0.000 0.499 151 N N 0.846 119.599 118.700 0.090 0.000 2.280 151 N HA 0.203 4.945 4.740 0.003 0.000 0.192 151 N C -0.305 175.231 175.510 0.044 0.000 1.109 151 N CA 0.010 53.117 53.050 0.094 0.000 0.855 151 N CB 0.477 39.022 38.487 0.096 0.000 0.974 151 N HN 0.283 nan 8.380 nan 0.000 0.482 152 K N 0.599 121.014 120.400 0.024 0.000 2.159 152 K HA 0.290 4.612 4.320 0.003 0.000 0.266 152 K C 0.345 176.947 176.600 0.004 0.000 0.975 152 K CA -0.517 55.771 56.287 0.001 0.000 0.865 152 K CB 1.875 34.371 32.500 -0.006 0.000 1.087 152 K HN -0.057 nan 8.250 nan 0.000 0.446 153 K N 1.294 121.693 120.400 -0.002 0.000 2.025 153 K HA -0.042 4.280 4.320 0.003 0.000 0.207 153 K C 0.131 176.737 176.600 0.010 0.000 1.049 153 K CA 1.131 57.421 56.287 0.004 0.000 0.933 153 K CB 0.142 32.642 32.500 0.000 0.000 0.714 153 K HN 0.244 nan 8.250 nan 0.000 0.438 154 K N 1.561 121.967 120.400 0.011 0.000 2.307 154 K HA 0.320 4.642 4.320 0.003 0.000 0.263 154 K C -0.982 175.623 176.600 0.008 0.000 0.973 154 K CA -0.448 55.850 56.287 0.018 0.000 0.846 154 K CB 2.104 34.621 32.500 0.029 0.000 1.100 154 K HN -0.130 nan 8.250 nan 0.000 0.438 155 V N 2.104 122.018 119.914 0.000 0.000 2.735 155 V HA 0.417 4.539 4.120 0.003 0.000 0.310 155 V C -0.233 175.840 176.094 -0.035 0.000 1.061 155 V CA -0.592 61.691 62.300 -0.028 0.000 0.913 155 V CB 2.087 33.883 31.823 -0.045 0.000 1.005 155 V HN 0.948 nan 8.190 nan 0.000 0.428 156 T N 3.823 118.345 114.554 -0.053 0.000 2.926 156 T HA 0.404 4.756 4.350 0.003 0.000 0.307 156 T C 1.349 176.001 174.700 -0.079 0.000 1.059 156 T CA 0.262 62.336 62.100 -0.045 0.000 1.122 156 T CB 1.335 70.181 68.868 -0.036 0.000 0.972 156 T HN 1.377 nan 8.240 nan 0.000 0.545 157 A N 1.365 124.135 122.820 -0.083 0.000 1.978 157 A HA -0.152 4.170 4.320 0.003 0.000 0.220 157 A C 2.426 179.995 177.584 -0.026 0.000 1.170 157 A CA 1.925 53.821 52.037 -0.236 0.000 0.636 157 A CB -1.089 17.776 19.000 -0.226 0.000 0.810 157 A HN 1.021 nan 8.150 nan 0.000 0.448 158 Q N -0.232 119.537 119.800 -0.052 0.000 2.045 158 Q HA -0.292 4.050 4.340 0.003 0.000 0.206 158 Q C 2.090 178.025 176.000 -0.108 0.000 0.991 158 Q CA 2.254 57.839 55.803 -0.363 0.000 0.851 158 Q CB -0.259 28.114 28.738 -0.608 0.000 0.911 158 Q HN 0.809 nan 8.270 nan 0.000 0.418 159 E N -0.053 120.064 120.200 -0.138 0.000 2.058 159 E HA -0.224 4.128 4.350 0.003 0.000 0.194 159 E C 2.088 178.605 176.600 -0.140 0.000 0.997 159 E CA 1.480 57.661 56.400 -0.365 0.000 0.801 159 E CB -0.213 29.046 29.700 -0.735 0.000 0.746 159 E HN 0.494 nan 8.360 nan 0.000 0.450 160 L N 0.741 121.962 121.223 -0.004 0.000 2.083 160 L HA -0.175 4.167 4.340 0.003 0.000 0.209 160 L C 2.532 179.605 176.870 0.338 0.000 1.083 160 L CA 1.343 56.286 54.840 0.171 0.000 0.752 160 L CB -0.521 41.718 42.059 0.301 0.000 0.899 160 L HN 0.250 nan 8.230 nan 0.000 0.433 161 D N -0.466 120.220 120.400 0.478 0.000 2.117 161 D HA -0.253 4.388 4.640 0.003 0.000 0.198 161 D C 2.069 178.653 176.300 0.472 0.000 0.982 161 D CA 1.133 55.473 54.000 0.567 0.000 0.828 161 D CB -0.072 41.190 40.800 0.769 0.000 0.967 161 D HN 0.328 nan 8.370 nan 0.000 0.464 162 Y N 0.968 121.521 120.300 0.423 0.000 2.128 162 Y HA -0.158 4.393 4.550 0.003 0.000 0.284 162 Y C 2.131 178.288 175.900 0.429 0.000 1.154 162 Y CA 1.660 60.091 58.100 0.551 0.000 1.149 162 Y CB -0.427 38.321 38.460 0.481 0.000 0.976 162 Y HN -0.017 nan 8.280 nan 0.000 0.505 163 L N -0.699 120.682 121.223 0.263 0.000 2.083 163 L HA -0.218 4.124 4.340 0.003 0.000 0.209 163 L C 2.358 179.355 176.870 0.212 0.000 1.083 163 L CA 1.734 56.667 54.840 0.155 0.000 0.752 163 L CB -0.897 41.265 42.059 0.171 0.000 0.899 163 L HN 0.244 nan 8.230 nan 0.000 0.433 164 T N -0.626 114.072 114.554 0.241 0.000 2.701 164 T HA -0.143 4.209 4.350 0.003 0.000 0.263 164 T C 2.026 176.874 174.700 0.247 0.000 1.040 164 T CA 1.151 63.438 62.100 0.312 0.000 1.147 164 T CB -0.147 68.818 68.868 0.161 0.000 0.865 164 T HN 0.289 nan 8.240 nan 0.000 0.426 165 R N 0.169 120.732 120.500 0.105 0.000 2.096 165 R HA -0.078 4.264 4.340 0.003 0.000 0.235 165 R C 2.468 178.782 176.300 0.023 0.000 1.127 165 R CA 1.099 57.184 56.100 -0.025 0.000 0.968 165 R CB -0.563 29.554 30.300 -0.304 0.000 0.861 165 R HN 0.549 nan 8.270 nan 0.000 0.440 166 H N 0.232 119.259 119.070 -0.071 0.000 2.319 166 H HA -0.226 4.332 4.556 0.003 0.000 0.299 166 H C 1.858 177.151 175.328 -0.058 0.000 1.092 166 H CA 2.058 58.040 56.048 -0.109 0.000 1.302 166 H CB -0.218 29.344 29.762 -0.334 0.000 1.373 166 H HN 0.215 nan 8.280 nan 0.000 0.497 167 Y N 1.205 121.410 120.300 -0.158 0.000 2.165 167 Y HA -0.199 4.353 4.550 0.003 0.000 0.286 167 Y C 2.663 178.310 175.900 -0.421 0.000 1.155 167 Y CA 1.642 59.519 58.100 -0.373 0.000 1.164 167 Y CB -0.517 37.529 38.460 -0.690 0.000 0.978 167 Y HN 0.137 nan 8.280 nan 0.000 0.513 168 L N -1.470 119.698 121.223 -0.093 0.000 2.156 168 L HA -0.164 4.178 4.340 0.003 0.000 0.208 168 L C 2.294 179.049 176.870 -0.192 0.000 1.095 168 L CA 0.659 55.425 54.840 -0.122 0.000 0.770 168 L CB -0.568 41.433 42.059 -0.096 0.000 0.914 168 L HN 0.101 nan 8.230 nan 0.000 0.439 169 V N -0.216 119.585 119.914 -0.189 0.000 2.261 169 V HA -0.264 3.857 4.120 0.003 0.000 0.246 169 V C 2.585 178.559 176.094 -0.199 0.000 1.047 169 V CA 1.586 63.800 62.300 -0.144 0.000 1.015 169 V CB -0.498 31.308 31.823 -0.028 0.000 0.642 169 V HN 0.374 nan 8.190 nan 0.000 0.446 170 K N 0.287 120.485 120.400 -0.335 0.000 2.097 170 K HA -0.066 4.256 4.320 0.003 0.000 0.205 170 K C 1.761 178.167 176.600 -0.323 0.000 1.050 170 K CA 1.237 57.322 56.287 -0.336 0.000 0.938 170 K CB -0.436 31.805 32.500 -0.432 0.000 0.718 170 K HN 0.495 nan 8.250 nan 0.000 0.442 171 N N -0.090 118.349 118.700 -0.436 0.000 2.368 171 N HA -0.000 4.742 4.740 0.003 0.000 0.178 171 N C 0.727 176.112 175.510 -0.208 0.000 1.076 171 N CA 0.355 53.163 53.050 -0.404 0.000 0.889 171 N CB 0.567 38.604 38.487 -0.750 0.000 1.040 171 N HN 0.004 nan 8.380 nan 0.000 0.463 172 K N 0.889 121.201 120.400 -0.145 0.000 2.501 172 K HA 0.214 4.536 4.320 0.003 0.000 0.204 172 K C -0.228 176.398 176.600 0.044 0.000 1.067 172 K CA -0.161 56.120 56.287 -0.010 0.000 1.060 172 K CB 1.012 33.541 32.500 0.048 0.000 0.873 172 K HN 0.005 nan 8.250 nan 0.000 0.540 173 K N 1.111 121.495 120.400 -0.027 0.000 3.012 173 K HA -0.207 4.115 4.320 0.003 0.000 0.259 173 K C 1.036 177.653 176.600 0.027 0.000 0.989 173 K CA 0.309 56.592 56.287 -0.007 0.000 0.728 173 K CB -1.468 31.022 32.500 -0.017 0.000 1.260 173 K HN 0.058 nan 8.250 nan 0.000 0.480 174 L N -0.060 121.145 121.223 -0.030 0.000 2.051 174 L HA -0.169 4.173 4.340 0.003 0.000 0.214 174 L C 0.407 177.113 176.870 -0.273 0.000 1.076 174 L CA 1.909 56.652 54.840 -0.162 0.000 0.758 174 L CB -0.047 41.714 42.059 -0.498 0.000 0.890 174 L HN 0.255 nan 8.230 nan 0.000 0.433 175 Y N -0.610 119.733 120.300 0.072 0.000 2.425 175 Y HA 0.613 5.166 4.550 0.003 0.000 0.344 175 Y C 0.104 176.034 175.900 0.050 0.000 0.969 175 Y CA -1.410 56.719 58.100 0.049 0.000 1.052 175 Y CB 1.375 39.853 38.460 0.030 0.000 1.215 175 Y HN 0.098 nan 8.280 nan 0.000 0.451 176 E N 1.175 121.502 120.200 0.212 0.000 2.404 176 E HA 0.266 4.618 4.350 0.003 0.000 0.264 176 E C 0.017 176.720 176.600 0.172 0.000 0.946 176 E CA -0.890 55.609 56.400 0.166 0.000 0.806 176 E CB 1.628 31.406 29.700 0.129 0.000 1.334 176 E HN 0.530 nan 8.360 nan 0.000 0.429 177 F N 1.608 121.594 119.950 0.060 0.000 2.091 177 F HA -0.248 4.281 4.527 0.003 0.000 0.299 177 F C 1.609 177.452 175.800 0.072 0.000 1.103 177 F CA 1.984 60.013 58.000 0.048 0.000 1.228 177 F CB 0.081 39.096 39.000 0.024 0.000 0.984 177 F HN 0.354 nan 8.300 nan 0.000 0.477 178 N N -0.435 118.390 118.700 0.207 0.000 2.176 178 N HA -0.020 4.722 4.740 0.003 0.000 0.187 178 N C 0.597 176.158 175.510 0.085 0.000 1.043 178 N CA 1.186 54.303 53.050 0.112 0.000 0.851 178 N CB -0.311 38.282 38.487 0.177 0.000 1.018 178 N HN 0.311 nan 8.380 nan 0.000 0.436 179 N N -1.295 117.475 118.700 0.116 0.000 3.643 179 N HA 0.221 4.963 4.740 0.003 0.000 0.336 179 N C -1.729 173.867 175.510 0.143 0.000 1.559 179 N CA -0.543 52.593 53.050 0.143 0.000 0.644 179 N CB 1.395 39.950 38.487 0.113 0.000 2.909 179 N HN -0.016 nan 8.380 nan 0.000 0.592 180 S N -0.968 114.809 115.700 0.127 0.000 2.564 180 S HA 0.543 5.015 4.470 0.003 0.000 0.274 180 S C -2.386 172.216 174.600 0.004 0.000 1.124 180 S CA -1.569 56.695 58.200 0.106 0.000 0.869 180 S CB 1.749 65.062 63.200 0.189 0.000 1.105 180 S HN 0.425 nan 8.310 nan 0.000 0.472 181 P HA 0.109 nan 4.420 nan 0.000 0.233 181 P C -0.573 176.457 177.300 -0.449 0.000 1.167 181 P CA 0.592 63.494 63.100 -0.330 0.000 0.770 181 P CB -0.203 31.197 31.700 -0.500 0.000 0.837 182 Y N -0.141 120.166 120.300 0.011 0.000 2.334 182 Y HA 0.262 4.814 4.550 0.003 0.000 0.328 182 Y C 1.902 177.832 175.900 0.050 0.000 1.130 182 Y CA -0.608 57.504 58.100 0.020 0.000 1.163 182 Y CB 0.969 39.427 38.460 -0.004 0.000 1.207 182 Y HN -0.238 nan 8.280 nan 0.000 0.471 183 E N 1.191 121.512 120.200 0.201 0.000 2.033 183 E HA -0.027 4.325 4.350 0.003 0.000 0.189 183 E C 0.191 176.895 176.600 0.174 0.000 0.979 183 E CA 1.212 57.706 56.400 0.156 0.000 0.802 183 E CB 0.167 29.937 29.700 0.117 0.000 0.763 183 E HN 0.704 nan 8.360 nan 0.000 0.449 184 T N -2.729 111.932 114.554 0.178 0.000 2.916 184 T HA 0.800 5.152 4.350 0.003 0.000 0.292 184 T C -0.027 174.769 174.700 0.160 0.000 1.055 184 T CA -0.553 61.651 62.100 0.174 0.000 1.009 184 T CB 1.915 70.873 68.868 0.150 0.000 1.118 184 T HN 0.165 nan 8.240 nan 0.000 0.497 185 G N 1.126 110.031 108.800 0.176 0.000 2.760 185 G HA2 0.593 4.555 3.960 0.003 0.000 0.296 185 G HA3 0.593 4.555 3.960 0.003 0.000 0.296 185 G C -1.704 173.348 174.900 0.253 0.000 1.427 185 G CA -0.971 44.200 45.100 0.119 0.000 1.109 185 G HN 1.069 nan 8.290 nan 0.000 0.553 186 Y N 0.731 121.077 120.300 0.077 0.000 2.512 186 Y HA 0.827 5.378 4.550 0.003 0.000 0.348 186 Y C -1.059 174.914 175.900 0.122 0.000 0.990 186 Y CA -2.015 56.171 58.100 0.144 0.000 1.033 186 Y CB 1.942 40.432 38.460 0.050 0.000 1.259 186 Y HN 0.584 nan 8.280 nan 0.000 0.461 187 I N 3.710 124.436 120.570 0.261 0.000 2.378 187 I HA 0.482 4.654 4.170 0.003 0.000 0.291 187 I C -1.173 174.920 176.117 -0.040 0.000 0.992 187 I CA -0.857 60.430 61.300 -0.022 0.000 1.154 187 I CB 1.139 39.125 38.000 -0.023 0.000 1.315 187 I HN 0.847 nan 8.210 nan 0.000 0.448 188 K N 7.075 127.318 120.400 -0.261 0.000 2.323 188 K HA 0.475 4.796 4.320 0.003 0.000 0.259 188 K C -1.868 174.390 176.600 -0.569 0.000 0.947 188 K CA -0.507 55.678 56.287 -0.170 0.000 0.819 188 K CB 1.181 33.720 32.500 0.065 0.000 1.109 188 K HN 0.438 nan 8.250 nan 0.000 0.429 189 F N 4.486 124.143 119.950 -0.489 0.000 2.443 189 F HA 0.495 5.024 4.527 0.003 0.000 0.335 189 F C -0.109 175.480 175.800 -0.351 0.000 1.104 189 F CA -0.711 56.973 58.000 -0.526 0.000 1.013 189 F CB 1.278 39.666 39.000 -1.021 0.000 1.136 189 F HN 0.275 nan 8.300 nan 0.000 0.470 190 I N 2.396 122.966 120.570 0.001 0.000 2.499 190 I HA 0.301 4.472 4.170 0.003 0.000 0.288 190 I C -0.799 175.367 176.117 0.082 0.000 1.048 190 I CA -0.334 60.991 61.300 0.043 0.000 1.062 190 I CB 2.014 40.026 38.000 0.019 0.000 1.238 190 I HN 0.535 nan 8.210 nan 0.000 0.426 191 E N 6.951 127.219 120.200 0.113 0.000 2.325 191 E HA 0.357 4.709 4.350 0.003 0.000 0.248 191 E C -0.532 176.118 176.600 0.082 0.000 0.912 191 E CA -0.307 56.157 56.400 0.106 0.000 0.782 191 E CB 0.630 30.418 29.700 0.147 0.000 1.264 191 E HN 0.719 nan 8.360 nan 0.000 0.417 192 N N 2.183 120.918 118.700 0.057 0.000 1.293 192 N HA -0.246 4.496 4.740 0.003 0.000 0.140 192 N C 0.291 175.829 175.510 0.048 0.000 0.753 192 N CA 1.212 54.289 53.050 0.046 0.000 0.979 192 N CB -0.618 37.895 38.487 0.043 0.000 1.228 192 N HN 0.534 nan 8.380 nan 0.000 0.509 193 E N 2.473 122.702 120.200 0.047 0.000 2.437 193 E HA 0.203 4.555 4.350 0.003 0.000 0.189 193 E C -0.405 176.233 176.600 0.063 0.000 1.054 193 E CA 0.245 56.673 56.400 0.046 0.000 0.874 193 E CB -0.443 29.278 29.700 0.035 0.000 1.011 193 E HN 0.292 nan 8.360 nan 0.000 0.474 194 N N 0.557 119.308 118.700 0.086 0.000 2.238 194 N HA 0.302 5.043 4.740 0.003 0.000 0.302 194 N C -0.708 174.903 175.510 0.169 0.000 1.072 194 N CA -0.368 52.755 53.050 0.121 0.000 0.792 194 N CB 2.036 40.597 38.487 0.123 0.000 1.425 194 N HN -0.063 nan 8.380 nan 0.000 0.478 195 S N -0.094 115.726 115.700 0.200 0.000 2.618 195 S HA 0.893 5.365 4.470 0.003 0.000 0.277 195 S C -1.118 173.686 174.600 0.340 0.000 1.138 195 S CA -0.830 57.495 58.200 0.208 0.000 0.844 195 S CB 1.498 64.770 63.200 0.120 0.000 1.127 195 S HN 0.450 nan 8.310 nan 0.000 0.474 196 F N -1.881 118.154 119.950 0.143 0.000 2.713 196 F HA 0.914 5.443 4.527 0.003 0.000 0.311 196 F C -1.648 174.225 175.800 0.121 0.000 1.141 196 F CA -1.255 56.772 58.000 0.045 0.000 0.939 196 F CB 0.796 39.750 39.000 -0.078 0.000 1.325 196 F HN 0.936 nan 8.300 nan 0.000 0.453 197 W N 0.408 121.706 121.300 -0.003 0.000 3.062 197 W HA 0.734 5.395 4.660 0.003 0.000 0.336 197 W C -2.751 173.760 176.519 -0.014 0.000 1.224 197 W CA -1.400 55.899 57.345 -0.077 0.000 1.159 197 W CB 0.887 30.411 29.460 0.106 0.000 1.454 197 W HN 0.627 nan 8.180 nan 0.000 0.569 198 Y N 1.239 121.865 120.300 0.543 0.000 2.425 198 Y HA 0.225 4.777 4.550 0.003 0.000 0.344 198 Y C 0.138 176.385 175.900 0.578 0.000 0.969 198 Y CA -1.519 56.804 58.100 0.372 0.000 1.052 198 Y CB 1.152 39.813 38.460 0.335 0.000 1.215 198 Y HN 0.263 nan 8.280 nan 0.000 0.451 199 D N 2.616 123.413 120.400 0.661 0.000 2.348 199 D HA 0.146 4.788 4.640 0.003 0.000 0.253 199 D C 0.250 176.865 176.300 0.525 0.000 1.161 199 D CA 0.123 54.459 54.000 0.560 0.000 0.876 199 D CB 1.040 42.059 40.800 0.364 0.000 1.160 199 D HN 0.641 nan 8.370 nan 0.000 0.459 200 M N 2.574 122.441 119.600 0.446 0.000 2.495 200 M HA 0.117 4.599 4.480 0.003 0.000 0.237 200 M C 0.121 176.617 176.300 0.327 0.000 1.131 200 M CA 0.177 55.725 55.300 0.415 0.000 1.032 200 M CB 0.327 33.099 32.600 0.286 0.000 1.513 200 M HN 0.183 nan 8.290 nan 0.000 0.488 201 M N 1.348 121.130 119.600 0.302 0.000 2.537 201 M HA 0.493 4.975 4.480 0.003 0.000 0.324 201 M C -2.420 173.959 176.300 0.131 0.000 1.187 201 M CA -2.607 52.802 55.300 0.180 0.000 0.993 201 M CB 0.957 33.698 32.600 0.236 0.000 1.666 201 M HN -0.232 nan 8.290 nan 0.000 0.461 202 P HA 0.308 nan 4.420 nan 0.000 0.276 202 P C -0.881 176.278 177.300 -0.235 0.000 1.244 202 P CA -0.461 62.462 63.100 -0.295 0.000 0.801 202 P CB 0.389 31.467 31.700 -1.036 0.000 1.006 203 A N 3.555 126.215 122.820 -0.267 0.000 2.448 203 A HA 0.397 4.719 4.320 0.003 0.000 0.239 203 A C -1.921 175.569 177.584 -0.156 0.000 1.080 203 A CA -0.972 50.698 52.037 -0.611 0.000 0.779 203 A CB -1.499 17.342 19.000 -0.265 0.000 1.026 203 A HN 0.453 nan 8.150 nan 0.000 0.499 204 P HA 0.490 nan 4.420 nan 0.000 0.272 204 P C 0.392 177.751 177.300 0.098 0.000 1.223 204 P CA 1.050 64.184 63.100 0.056 0.000 0.784 204 P CB 0.900 32.618 31.700 0.030 0.000 0.923 205 G N 1.964 110.823 108.800 0.099 0.000 2.343 205 G HA2 -0.010 3.952 3.960 0.003 0.000 0.562 205 G HA3 -0.010 3.952 3.960 0.003 0.000 0.562 205 G C -0.518 174.366 174.900 -0.027 0.000 1.269 205 G CA 0.047 45.175 45.100 0.045 0.000 1.011 205 G HN 0.543 nan 8.290 nan 0.000 0.498 206 D N -0.485 119.876 120.400 -0.065 0.000 2.363 206 D HA 0.229 4.871 4.640 0.003 0.000 0.214 206 D C 0.382 176.633 176.300 -0.082 0.000 1.093 206 D CA 0.354 54.243 54.000 -0.185 0.000 0.837 206 D CB 0.391 41.106 40.800 -0.142 0.000 0.948 206 D HN 0.306 nan 8.370 nan 0.000 0.507 207 K N 0.408 120.862 120.400 0.091 0.000 2.318 207 K HA 0.438 4.760 4.320 0.003 0.000 0.249 207 K C -1.413 175.392 176.600 0.341 0.000 0.942 207 K CA -0.865 55.494 56.287 0.120 0.000 0.808 207 K CB 2.152 34.661 32.500 0.016 0.000 1.189 207 K HN 0.018 nan 8.250 nan 0.000 0.428 208 F N 2.228 122.206 119.950 0.046 0.000 2.499 208 F HA 0.222 4.750 4.527 0.003 0.000 0.333 208 F C -0.516 175.226 175.800 -0.095 0.000 1.138 208 F CA -1.304 56.669 58.000 -0.045 0.000 0.945 208 F CB 1.125 40.043 39.000 -0.138 0.000 1.181 208 F HN 0.353 nan 8.300 nan 0.000 0.435 209 D N 5.679 125.697 120.400 -0.636 0.000 2.411 209 D HA 0.132 4.773 4.640 0.003 0.000 0.225 209 D C 0.754 176.555 176.300 -0.831 0.000 1.156 209 D CA 0.206 53.896 54.000 -0.518 0.000 0.874 209 D CB 1.186 41.820 40.800 -0.277 0.000 1.034 209 D HN 0.797 nan 8.370 nan 0.000 0.502 210 Q N 1.635 121.030 119.800 -0.675 0.000 2.061 210 Q HA -0.163 4.179 4.340 0.003 0.000 0.204 210 Q C 1.808 177.611 176.000 -0.328 0.000 0.984 210 Q CA 1.390 56.916 55.803 -0.462 0.000 0.846 210 Q CB -0.029 28.689 28.738 -0.034 0.000 0.902 210 Q HN 0.447 nan 8.270 nan 0.000 0.421 211 S N 0.714 116.114 115.700 -0.500 0.000 2.348 211 S HA -0.221 4.251 4.470 0.003 0.000 0.221 211 S C 1.934 176.374 174.600 -0.266 0.000 1.033 211 S CA 1.603 59.442 58.200 -0.601 0.000 1.010 211 S CB -0.111 62.636 63.200 -0.756 0.000 0.891 211 S HN 0.286 nan 8.310 nan 0.000 0.442 212 K N -1.015 119.225 120.400 -0.265 0.000 2.097 212 K HA -0.167 4.155 4.320 0.003 0.000 0.206 212 K C 2.075 178.529 176.600 -0.243 0.000 1.049 212 K CA 1.578 57.729 56.287 -0.226 0.000 0.933 212 K CB -0.433 31.964 32.500 -0.171 0.000 0.717 212 K HN 0.557 nan 8.250 nan 0.000 0.442 213 Y N 1.357 121.463 120.300 -0.324 0.000 2.114 213 Y HA -0.165 4.386 4.550 0.003 0.000 0.284 213 Y C 1.715 177.465 175.900 -0.250 0.000 1.143 213 Y CA 1.619 59.593 58.100 -0.209 0.000 1.135 213 Y CB -0.204 38.210 38.460 -0.077 0.000 0.980 213 Y HN -0.014 nan 8.280 nan 0.000 0.499 214 L N 0.096 121.215 121.223 -0.172 0.000 2.265 214 L HA -0.249 4.093 4.340 0.003 0.000 0.215 214 L C 2.589 179.123 176.870 -0.560 0.000 1.117 214 L CA 1.407 56.155 54.840 -0.154 0.000 0.782 214 L CB -0.514 41.756 42.059 0.351 0.000 0.914 214 L HN 0.408 nan 8.230 nan 0.000 0.441 215 M N 0.458 119.495 119.600 -0.939 0.000 2.446 215 M HA -0.220 4.261 4.480 0.003 0.000 0.263 215 M C 2.266 178.145 176.300 -0.702 0.000 1.066 215 M CA 1.342 55.845 55.300 -1.327 0.000 1.087 215 M CB -0.042 31.971 32.600 -0.978 0.000 1.406 215 M HN 0.378 nan 8.290 nan 0.000 0.459 216 M N -1.428 117.768 119.600 -0.673 0.000 2.358 216 M HA -0.157 4.325 4.480 0.003 0.000 0.264 216 M C 0.423 176.464 176.300 -0.432 0.000 1.064 216 M CA 1.542 56.495 55.300 -0.578 0.000 1.093 216 M CB -0.908 31.213 32.600 -0.798 0.000 1.401 216 M HN 0.139 nan 8.290 nan 0.000 0.440 217 Y N 2.327 122.454 120.300 -0.288 0.000 2.529 217 Y HA 0.035 4.587 4.550 0.004 0.000 0.290 217 Y C 1.908 177.805 175.900 -0.005 0.000 1.177 217 Y CA 0.267 58.296 58.100 -0.117 0.000 1.305 217 Y CB -1.203 37.249 38.460 -0.012 0.000 1.047 217 Y HN 0.592 nan 8.280 nan 0.000 0.522 218 N N 0.014 118.761 118.700 0.079 0.000 2.550 218 N HA -0.131 4.611 4.740 0.003 0.000 0.186 218 N C 0.674 176.309 175.510 0.208 0.000 1.110 218 N CA 1.150 54.309 53.050 0.181 0.000 0.912 218 N CB -0.524 38.059 38.487 0.159 0.000 0.968 218 N HN 0.395 nan 8.380 nan 0.000 0.448 219 D N -0.788 119.693 120.400 0.136 0.000 2.349 219 D HA -0.070 4.572 4.640 0.003 0.000 0.224 219 D C 0.087 176.490 176.300 0.172 0.000 1.029 219 D CA -0.179 53.899 54.000 0.129 0.000 0.879 219 D CB -0.790 40.034 40.800 0.041 0.000 0.906 219 D HN 0.125 nan 8.370 nan 0.000 0.528 220 N N -0.343 118.489 118.700 0.220 0.000 2.725 220 N HA -0.250 4.492 4.740 0.003 0.000 0.249 220 N C -0.734 174.847 175.510 0.118 0.000 1.103 220 N CA 0.787 53.967 53.050 0.216 0.000 0.707 220 N CB -1.191 37.503 38.487 0.345 0.000 1.043 220 N HN 0.296 nan 8.380 nan 0.000 0.553 221 K N 0.467 120.907 120.400 0.067 0.000 2.472 221 K HA 0.184 4.506 4.320 0.003 0.000 0.280 221 K C 0.133 176.721 176.600 -0.019 0.000 1.028 221 K CA 0.625 56.891 56.287 -0.034 0.000 1.045 221 K CB 0.323 32.745 32.500 -0.131 0.000 0.902 221 K HN 0.311 nan 8.250 nan 0.000 0.478 222 M N 4.274 123.858 119.600 -0.027 0.000 2.602 222 M HA 0.468 4.950 4.480 0.003 0.000 0.312 222 M C -1.163 175.144 176.300 0.011 0.000 1.181 222 M CA -1.089 54.212 55.300 0.002 0.000 0.910 222 M CB 2.043 34.659 32.600 0.028 0.000 1.723 222 M HN 0.508 nan 8.290 nan 0.000 0.459 223 V N -1.858 118.075 119.914 0.031 0.000 3.102 223 V HA 0.572 4.694 4.120 0.003 0.000 0.312 223 V C -1.020 175.104 176.094 0.050 0.000 1.135 223 V CA -0.977 61.364 62.300 0.068 0.000 1.022 223 V CB 1.913 33.804 31.823 0.115 0.000 1.056 223 V HN 0.839 nan 8.190 nan 0.000 0.436 224 D N 1.492 121.926 120.400 0.056 0.000 2.317 224 D HA 0.181 4.823 4.640 0.003 0.000 0.252 224 D C 1.299 177.624 176.300 0.041 0.000 1.174 224 D CA 0.589 54.613 54.000 0.041 0.000 0.866 224 D CB 2.082 42.905 40.800 0.038 0.000 1.127 224 D HN 0.890 nan 8.370 nan 0.000 0.467 225 S N 3.604 119.323 115.700 0.031 0.000 2.447 225 S HA -0.164 4.308 4.470 0.003 0.000 0.233 225 S C 1.668 176.284 174.600 0.026 0.000 1.006 225 S CA 0.587 58.806 58.200 0.031 0.000 0.957 225 S CB 0.100 63.314 63.200 0.024 0.000 0.773 225 S HN 0.569 nan 8.310 nan 0.000 0.507 226 K N 1.112 121.524 120.400 0.020 0.000 2.116 226 K HA -0.052 4.270 4.320 0.003 0.000 0.203 226 K C 0.923 177.533 176.600 0.016 0.000 1.052 226 K CA 1.515 57.809 56.287 0.012 0.000 0.952 226 K CB -0.047 32.457 32.500 0.007 0.000 0.729 226 K HN 0.256 nan 8.250 nan 0.000 0.446 227 D N 0.218 120.634 120.400 0.027 0.000 2.327 227 D HA -0.032 4.610 4.640 0.003 0.000 0.205 227 D C 0.224 176.548 176.300 0.041 0.000 0.989 227 D CA 0.167 54.186 54.000 0.031 0.000 0.873 227 D CB 0.232 41.055 40.800 0.038 0.000 0.955 227 D HN -0.013 nan 8.370 nan 0.000 0.515 228 V N 0.982 120.929 119.914 0.055 0.000 2.715 228 V HA 0.125 4.247 4.120 0.003 0.000 0.299 228 V C -0.160 175.960 176.094 0.044 0.000 1.054 228 V CA 0.103 62.450 62.300 0.078 0.000 1.077 228 V CB 1.082 32.983 31.823 0.130 0.000 0.972 228 V HN -0.148 nan 8.190 nan 0.000 0.484 229 K N 5.366 125.783 120.400 0.028 0.000 2.328 229 K HA 0.690 5.012 4.320 0.003 0.000 0.246 229 K C -1.083 175.469 176.600 -0.081 0.000 0.955 229 K CA -0.296 55.973 56.287 -0.031 0.000 0.817 229 K CB 1.983 34.462 32.500 -0.036 0.000 1.208 229 K HN 0.590 nan 8.250 nan 0.000 0.432 230 I N 1.642 122.109 120.570 -0.172 0.000 2.465 230 I HA 0.346 4.518 4.170 0.003 0.000 0.291 230 I C -0.583 175.348 176.117 -0.310 0.000 1.014 230 I CA -0.651 60.453 61.300 -0.328 0.000 1.093 230 I CB 2.010 39.786 38.000 -0.372 0.000 1.267 230 I HN 0.414 nan 8.210 nan 0.000 0.431 231 E N 5.043 125.052 120.200 -0.319 0.000 2.210 231 E HA 0.567 4.919 4.350 0.003 0.000 0.266 231 E C -1.383 174.982 176.600 -0.391 0.000 0.883 231 E CA -0.740 55.498 56.400 -0.270 0.000 0.761 231 E CB 3.248 32.858 29.700 -0.151 0.000 1.156 231 E HN 0.222 nan 8.360 nan 0.000 0.412 232 V N 3.662 123.323 119.914 -0.420 0.000 2.448 232 V HA 0.292 4.414 4.120 0.003 0.000 0.295 232 V C -1.271 174.501 176.094 -0.538 0.000 1.025 232 V CA -0.723 61.335 62.300 -0.403 0.000 0.859 232 V CB 0.649 32.307 31.823 -0.275 0.000 0.988 232 V HN 0.608 nan 8.190 nan 0.000 0.431 233 Y N 5.505 125.507 120.300 -0.497 0.000 2.334 233 Y HA 0.659 5.210 4.550 0.003 0.000 0.336 233 Y C 0.023 175.741 175.900 -0.303 0.000 0.960 233 Y CA -0.446 57.380 58.100 -0.455 0.000 1.164 233 Y CB 1.370 39.298 38.460 -0.887 0.000 1.155 233 Y HN 0.420 nan 8.280 nan 0.000 0.478 234 L N 3.214 124.384 121.223 -0.088 0.000 2.333 234 L HA 0.739 5.081 4.340 0.003 0.000 0.269 234 L C -0.141 176.771 176.870 0.071 0.000 1.010 234 L CA -0.954 53.824 54.840 -0.103 0.000 0.818 234 L CB 2.440 44.227 42.059 -0.453 0.000 1.306 234 L HN 0.570 nan 8.230 nan 0.000 0.430 235 T N -2.416 112.231 114.554 0.155 0.000 2.863 235 T HA 0.589 4.941 4.350 0.003 0.000 0.285 235 T C -0.105 174.750 174.700 0.258 0.000 1.009 235 T CA -0.713 61.496 62.100 0.182 0.000 0.989 235 T CB 1.753 70.699 68.868 0.131 0.000 1.004 235 T HN 0.665 nan 8.240 nan 0.000 0.455 236 T N 0.566 115.235 114.554 0.191 0.000 2.881 236 T HA 0.589 4.940 4.350 0.003 0.000 0.278 236 T C 0.094 174.824 174.700 0.051 0.000 0.982 236 T CA -0.904 61.262 62.100 0.109 0.000 0.989 236 T CB 0.919 69.820 68.868 0.055 0.000 1.058 236 T HN 0.718 nan 8.240 nan 0.000 0.529 237 K N 0.000 120.395 120.400 -0.008 0.000 2.780 237 K HA 0.000 4.322 4.320 0.003 0.000 0.191 237 K CA 0.000 56.289 56.287 0.003 0.000 0.838 237 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543