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 3nzw_1_U DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.504 177.584 -0.133 0.000 1.274 6 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 6 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 7 G N -1.047 107.587 108.800 -0.277 0.000 2.708 7 G HA2 0.092 4.052 3.960 -0.000 0.000 0.210 7 G HA3 0.092 4.052 3.960 -0.000 0.000 0.210 7 G C 0.785 175.491 174.900 -0.324 0.000 1.141 7 G CA 1.277 46.210 45.100 -0.279 0.000 0.788 7 G HN 0.462 nan 8.290 nan 0.000 0.531 8 Y N 1.019 121.193 120.300 -0.211 0.000 2.490 8 Y HA 0.048 4.598 4.550 -0.000 0.000 0.281 8 Y C 1.944 177.769 175.900 -0.124 0.000 1.174 8 Y CA -0.442 57.468 58.100 -0.317 0.000 1.295 8 Y CB 0.166 38.520 38.460 -0.175 0.000 1.062 8 Y HN 0.377 nan 8.280 nan 0.000 0.522 9 D N -0.257 120.198 120.400 0.091 0.000 2.358 9 D HA -0.095 4.545 4.640 -0.000 0.000 0.241 9 D C 1.058 177.466 176.300 0.180 0.000 1.094 9 D CA 0.426 54.505 54.000 0.132 0.000 0.907 9 D CB -0.021 40.861 40.800 0.137 0.000 0.893 9 D HN 0.330 nan 8.370 nan 0.000 0.528 10 R N -1.037 119.557 120.500 0.157 0.000 2.509 10 R HA 0.196 4.536 4.340 -0.000 0.000 0.297 10 R C 1.073 177.626 176.300 0.421 0.000 0.951 10 R CA -0.161 56.086 56.100 0.245 0.000 1.103 10 R CB 0.324 30.714 30.300 0.151 0.000 1.283 10 R HN 0.403 nan 8.270 nan 0.000 0.534 11 H N 0.131 119.306 119.070 0.175 0.000 2.545 11 H HA 0.210 4.766 4.556 -0.000 0.000 0.283 11 H C 0.975 176.352 175.328 0.081 0.000 0.997 11 H CA 0.122 56.252 56.048 0.136 0.000 1.269 11 H CB 0.837 30.671 29.762 0.121 0.000 1.451 11 H HN 0.038 nan 8.280 nan 0.000 0.508 12 I N -0.594 120.094 120.570 0.197 0.000 3.023 12 I HA 0.395 4.565 4.170 -0.000 0.000 0.312 12 I C 0.938 177.092 176.117 0.061 0.000 1.056 12 I CA -1.016 60.344 61.300 0.101 0.000 1.033 12 I CB 1.971 40.014 38.000 0.071 0.000 1.233 12 I HN -0.065 nan 8.210 nan 0.000 0.462 13 T N -0.887 113.676 114.554 0.015 0.000 4.022 13 T HA 0.384 4.734 4.350 -0.000 0.000 0.347 13 T C 0.671 175.297 174.700 -0.123 0.000 1.227 13 T CA 0.864 62.935 62.100 -0.047 0.000 0.898 13 T CB 0.259 69.096 68.868 -0.053 0.000 2.033 13 T HN 0.955 nan 8.240 nan 0.000 0.525 14 E N -0.350 119.858 120.200 0.013 0.000 3.948 14 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 14 E C -0.833 175.778 176.600 0.018 0.000 1.198 14 E CA 1.883 58.285 56.400 0.004 0.000 2.232 14 E CB -1.077 28.614 29.700 -0.014 0.000 1.824 14 E HN 0.567 nan 8.360 nan 0.000 0.346 15 F N -1.490 118.476 119.950 0.027 0.000 2.665 15 F HA 0.237 4.764 4.527 -0.000 0.000 0.308 15 F C 0.828 176.645 175.800 0.028 0.000 1.112 15 F CA 0.075 58.080 58.000 0.008 0.000 0.972 15 F CB 1.642 40.642 39.000 0.002 0.000 1.295 15 F HN 0.195 nan 8.300 nan 0.000 0.440 16 S N 0.784 116.633 115.700 0.248 0.000 2.433 16 S HA 0.123 4.593 4.470 -0.000 0.000 0.216 16 S C 1.317 175.999 174.600 0.137 0.000 1.031 16 S CA 0.308 58.623 58.200 0.192 0.000 0.931 16 S CB -0.091 63.242 63.200 0.222 0.000 0.875 16 S HN 0.633 nan 8.310 nan 0.000 0.553 17 K N 2.241 122.609 120.400 -0.052 0.000 2.365 17 K HA 0.140 4.460 4.320 -0.000 0.000 0.197 17 K C 0.902 177.495 176.600 -0.012 0.000 1.042 17 K CA 0.626 56.899 56.287 -0.023 0.000 0.987 17 K CB -0.172 32.317 32.500 -0.019 0.000 0.779 17 K HN 0.599 nan 8.250 nan 0.000 0.484 18 S N 1.303 117.005 115.700 0.004 0.000 3.319 18 S HA -0.209 4.261 4.470 -0.000 0.000 0.183 18 S C 1.106 175.707 174.600 0.001 0.000 0.374 18 S CA 0.393 58.566 58.200 -0.046 0.000 1.366 18 S CB -2.264 60.833 63.200 -0.171 0.000 0.664 18 S HN 0.519 nan 8.310 nan 0.000 0.243 19 G N 0.459 109.248 108.800 -0.020 0.000 2.485 19 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.320 19 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.320 19 G C 0.260 175.237 174.900 0.128 0.000 0.882 19 G CA 1.001 46.071 45.100 -0.050 0.000 0.878 19 G HN 0.807 nan 8.290 nan 0.000 0.509 20 R N -1.442 119.092 120.500 0.057 0.000 2.787 20 R HA 0.680 5.020 4.340 -0.000 0.000 0.271 20 R C -0.001 176.200 176.300 -0.165 0.000 0.993 20 R CA -0.961 55.063 56.100 -0.127 0.000 0.993 20 R CB 1.287 31.329 30.300 -0.431 0.000 1.155 20 R HN 0.129 nan 8.270 nan 0.000 0.486 21 L N 3.378 124.462 121.223 -0.230 0.000 2.387 21 L HA 0.263 4.603 4.340 -0.000 0.000 0.259 21 L C 0.129 176.839 176.870 -0.268 0.000 1.050 21 L CA -0.401 54.316 54.840 -0.204 0.000 0.922 21 L CB 0.575 42.546 42.059 -0.146 0.000 1.280 21 L HN 0.722 nan 8.230 nan 0.000 0.449 22 Y N 0.316 120.501 120.300 -0.192 0.000 2.151 22 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 22 Y C 2.492 178.008 175.900 -0.639 0.000 1.166 22 Y CA 1.381 59.187 58.100 -0.489 0.000 1.163 22 Y CB -0.036 38.119 38.460 -0.508 0.000 0.974 22 Y HN 0.553 nan 8.280 nan 0.000 0.511 23 Q N -0.298 119.410 119.800 -0.154 0.000 2.197 23 Q HA -0.155 4.185 4.340 -0.000 0.000 0.207 23 Q C 2.491 178.503 176.000 0.021 0.000 0.984 23 Q CA 1.404 57.188 55.803 -0.030 0.000 0.869 23 Q CB -0.722 28.046 28.738 0.049 0.000 0.906 23 Q HN 0.409 nan 8.270 nan 0.000 0.426 24 V N 0.810 120.730 119.914 0.009 0.000 2.548 24 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 24 V C 2.007 178.255 176.094 0.256 0.000 1.055 24 V CA 1.513 63.886 62.300 0.122 0.000 1.065 24 V CB -0.338 31.554 31.823 0.115 0.000 0.681 24 V HN 0.366 nan 8.190 nan 0.000 0.462 25 E N -0.659 119.598 120.200 0.095 0.000 2.072 25 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 25 E C 2.184 178.993 176.600 0.348 0.000 0.982 25 E CA 1.323 57.816 56.400 0.154 0.000 0.803 25 E CB -0.164 29.536 29.700 -0.001 0.000 0.755 25 E HN 0.624 nan 8.360 nan 0.000 0.453 26 Y N 0.423 120.847 120.300 0.208 0.000 2.352 26 Y HA -0.024 4.526 4.550 -0.000 0.000 0.292 26 Y C 2.268 178.255 175.900 0.144 0.000 1.136 26 Y CA 0.437 58.633 58.100 0.161 0.000 1.227 26 Y CB -0.991 37.549 38.460 0.133 0.000 0.991 26 Y HN 0.037 nan 8.280 nan 0.000 0.545 27 A N -0.505 122.489 122.820 0.290 0.000 1.930 27 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 27 A C 2.046 179.711 177.584 0.136 0.000 1.175 27 A CA 1.042 53.173 52.037 0.157 0.000 0.627 27 A CB -1.237 17.811 19.000 0.081 0.000 0.815 27 A HN 0.331 nan 8.150 nan 0.000 0.443 28 F N 0.024 120.035 119.950 0.102 0.000 2.171 28 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 28 F C 2.284 178.133 175.800 0.080 0.000 1.090 28 F CA 1.881 59.930 58.000 0.081 0.000 1.293 28 F CB -0.007 39.036 39.000 0.072 0.000 1.013 28 F HN 0.053 nan 8.300 nan 0.000 0.486 29 K N 0.390 120.970 120.400 0.301 0.000 2.097 29 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 29 K C 2.125 178.798 176.600 0.122 0.000 1.049 29 K CA 1.175 57.576 56.287 0.192 0.000 0.933 29 K CB -0.792 31.813 32.500 0.174 0.000 0.717 29 K HN 0.167 nan 8.250 nan 0.000 0.442 30 A N 0.063 122.949 122.820 0.110 0.000 2.019 30 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 30 A C 2.062 179.673 177.584 0.045 0.000 1.164 30 A CA 2.202 54.277 52.037 0.064 0.000 0.644 30 A CB -1.236 17.797 19.000 0.055 0.000 0.805 30 A HN 0.536 nan 8.150 nan 0.000 0.449 31 T N -2.294 112.287 114.554 0.044 0.000 2.996 31 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 31 T C 1.189 175.898 174.700 0.016 0.000 1.126 31 T CA 1.594 63.705 62.100 0.019 0.000 1.103 31 T CB -0.445 68.427 68.868 0.006 0.000 0.870 31 T HN 0.396 nan 8.240 nan 0.000 0.528 32 N N 0.675 119.394 118.700 0.031 0.000 2.236 32 N HA 0.081 4.821 4.740 -0.000 0.000 0.196 32 N C 1.072 176.581 175.510 -0.001 0.000 1.114 32 N CA 0.014 53.071 53.050 0.012 0.000 0.859 32 N CB -0.087 38.419 38.487 0.031 0.000 0.982 32 N HN 0.594 nan 8.380 nan 0.000 0.493 33 Q N 1.153 120.958 119.800 0.007 0.000 2.228 33 Q HA -0.043 4.297 4.340 -0.000 0.000 0.160 33 Q C -0.324 175.671 176.000 -0.009 0.000 0.788 33 Q CA 0.662 56.468 55.803 0.007 0.000 1.076 33 Q CB -0.897 27.853 28.738 0.019 0.000 1.165 33 Q HN 0.306 nan 8.270 nan 0.000 0.464 34 N N -0.433 118.231 118.700 -0.060 0.000 2.706 34 N HA 0.098 4.838 4.740 -0.000 0.000 0.219 34 N C -1.336 174.136 175.510 -0.063 0.000 1.336 34 N CA -0.171 52.852 53.050 -0.044 0.000 1.663 34 N CB 0.367 38.841 38.487 -0.021 0.000 1.373 34 N HN 0.090 nan 8.380 nan 0.000 0.619 35 I N 0.628 121.132 120.570 -0.110 0.000 2.603 35 I HA 0.413 4.583 4.170 -0.000 0.000 0.300 35 I C -0.560 175.500 176.117 -0.095 0.000 1.017 35 I CA -0.793 60.432 61.300 -0.125 0.000 1.098 35 I CB 1.793 39.646 38.000 -0.246 0.000 1.279 35 I HN 0.079 nan 8.210 nan 0.000 0.437 36 N N 3.234 121.895 118.700 -0.064 0.000 2.314 36 N HA 0.548 5.288 4.740 -0.000 0.000 0.304 36 N C -1.195 174.280 175.510 -0.058 0.000 1.073 36 N CA -0.384 52.640 53.050 -0.043 0.000 0.822 36 N CB 2.335 40.821 38.487 -0.001 0.000 1.280 36 N HN 0.680 nan 8.380 nan 0.000 0.489 37 S N 0.311 115.980 115.700 -0.051 0.000 2.595 37 S HA 0.836 5.306 4.470 -0.000 0.000 0.281 37 S C -0.975 173.600 174.600 -0.040 0.000 1.117 37 S CA -0.780 57.389 58.200 -0.052 0.000 0.873 37 S CB 1.832 65.000 63.200 -0.054 0.000 1.108 37 S HN 0.474 nan 8.310 nan 0.000 0.477 38 L N -1.552 119.651 121.223 -0.033 0.000 2.540 38 L HA 1.072 5.412 4.340 -0.000 0.000 0.256 38 L C -1.000 175.859 176.870 -0.018 0.000 1.001 38 L CA -0.938 53.886 54.840 -0.026 0.000 0.843 38 L CB 1.306 43.367 42.059 0.004 0.000 1.436 38 L HN 1.213 nan 8.230 nan 0.000 0.410 39 A N 1.351 124.156 122.820 -0.025 0.000 2.449 39 A HA 0.945 5.265 4.320 -0.000 0.000 0.302 39 A C -0.873 176.710 177.584 -0.002 0.000 1.048 39 A CA -0.105 51.927 52.037 -0.009 0.000 0.708 39 A CB 1.848 20.835 19.000 -0.021 0.000 1.274 39 A HN 1.982 nan 8.150 nan 0.000 0.410 40 V N -0.650 119.268 119.914 0.007 0.000 3.007 40 V HA 0.782 4.902 4.120 -0.000 0.000 0.311 40 V C -0.661 175.415 176.094 -0.030 0.000 1.120 40 V CA -1.192 61.093 62.300 -0.026 0.000 0.980 40 V CB 1.872 33.661 31.823 -0.056 0.000 1.033 40 V HN 0.896 nan 8.190 nan 0.000 0.429 41 R N 1.712 122.179 120.500 -0.056 0.000 2.338 41 R HA 0.698 5.038 4.340 -0.000 0.000 0.317 41 R C 0.464 176.727 176.300 -0.062 0.000 0.968 41 R CA -0.054 56.027 56.100 -0.032 0.000 0.849 41 R CB 1.981 32.273 30.300 -0.013 0.000 1.128 41 R HN 1.115 nan 8.270 nan 0.000 0.448 42 G N 0.995 109.783 108.800 -0.021 0.000 2.509 42 G HA2 0.046 4.006 3.960 -0.000 0.000 0.269 42 G HA3 0.046 4.006 3.960 -0.000 0.000 0.269 42 G C 0.363 175.262 174.900 -0.001 0.000 1.416 42 G CA -0.399 44.690 45.100 -0.018 0.000 1.052 42 G HN 0.518 nan 8.290 nan 0.000 0.542 43 K N -0.813 119.596 120.400 0.016 0.000 2.103 43 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 43 K C 0.469 177.092 176.600 0.039 0.000 1.052 43 K CA 1.701 58.001 56.287 0.022 0.000 0.945 43 K CB 0.162 32.677 32.500 0.026 0.000 0.722 43 K HN 0.562 nan 8.250 nan 0.000 0.443 44 D N -1.077 119.358 120.400 0.059 0.000 2.822 44 D HA 0.083 4.723 4.640 -0.000 0.000 0.327 44 D C -0.378 175.974 176.300 0.087 0.000 1.577 44 D CA -0.634 53.408 54.000 0.070 0.000 0.785 44 D CB -0.804 40.041 40.800 0.075 0.000 1.199 44 D HN 0.210 nan 8.370 nan 0.000 0.443 45 C N -1.805 117.543 119.300 0.080 0.000 3.332 45 C HA 0.955 5.415 4.460 -0.000 0.000 0.329 45 C C -0.900 174.121 174.990 0.052 0.000 1.434 45 C CA -0.482 58.581 59.018 0.076 0.000 1.314 45 C CB 1.590 29.411 27.740 0.135 0.000 1.664 45 C HN 0.134 nan 8.230 nan 0.000 0.457 46 T N 1.156 115.729 114.554 0.032 0.000 2.991 46 T HA 0.632 4.982 4.350 -0.000 0.000 0.303 46 T C -1.016 173.694 174.700 0.017 0.000 1.015 46 T CA -0.299 61.822 62.100 0.036 0.000 1.007 46 T CB 1.554 70.458 68.868 0.061 0.000 1.034 46 T HN 0.844 nan 8.240 nan 0.000 0.446 47 V N 3.572 123.502 119.914 0.026 0.000 2.555 47 V HA 0.774 4.894 4.120 -0.000 0.000 0.302 47 V C -0.204 175.909 176.094 0.032 0.000 1.038 47 V CA -0.863 61.449 62.300 0.019 0.000 0.887 47 V CB 1.879 33.736 31.823 0.056 0.000 0.991 47 V HN 0.808 nan 8.190 nan 0.000 0.434 48 V N 3.317 123.250 119.914 0.031 0.000 2.540 48 V HA 0.703 4.823 4.120 -0.000 0.000 0.302 48 V C -0.821 175.278 176.094 0.008 0.000 1.035 48 V CA -0.573 61.745 62.300 0.029 0.000 0.873 48 V CB 1.878 33.734 31.823 0.055 0.000 0.992 48 V HN 0.595 nan 8.190 nan 0.000 0.428 49 I N 3.664 124.228 120.570 -0.008 0.000 2.509 49 I HA 0.743 4.913 4.170 -0.000 0.000 0.293 49 I C -0.047 176.032 176.117 -0.064 0.000 1.020 49 I CA -0.040 61.235 61.300 -0.041 0.000 1.088 49 I CB 1.872 39.846 38.000 -0.043 0.000 1.267 49 I HN 0.968 nan 8.210 nan 0.000 0.430 50 S N 5.458 121.103 115.700 -0.092 0.000 2.546 50 S HA 0.436 4.906 4.470 -0.000 0.000 0.272 50 S C -0.872 173.640 174.600 -0.147 0.000 1.140 50 S CA -0.638 57.503 58.200 -0.099 0.000 0.920 50 S CB 1.550 64.718 63.200 -0.055 0.000 1.083 50 S HN 0.577 nan 8.310 nan 0.000 0.476 51 Q N 2.307 122.011 119.800 -0.160 0.000 2.395 51 Q HA 0.224 4.564 4.340 -0.000 0.000 0.271 51 Q C -0.465 175.476 176.000 -0.099 0.000 1.026 51 Q CA 0.302 56.004 55.803 -0.169 0.000 0.900 51 Q CB 0.607 29.295 28.738 -0.083 0.000 1.266 51 Q HN 0.491 nan 8.270 nan 0.000 0.430 52 K N 2.338 122.697 120.400 -0.069 0.000 2.450 52 K HA 0.294 4.614 4.320 -0.000 0.000 0.257 52 K C -1.310 175.297 176.600 0.011 0.000 0.953 52 K CA -0.464 55.815 56.287 -0.013 0.000 0.844 52 K CB 0.776 33.270 32.500 -0.010 0.000 1.103 52 K HN 0.344 nan 8.250 nan 0.000 0.429 53 K N 3.360 123.774 120.400 0.024 0.000 2.450 53 K HA 0.336 4.656 4.320 -0.000 0.000 0.257 53 K C -1.216 175.409 176.600 0.043 0.000 0.953 53 K CA -0.876 55.430 56.287 0.031 0.000 0.844 53 K CB 2.208 34.720 32.500 0.019 0.000 1.103 53 K HN 0.223 nan 8.250 nan 0.000 0.429 54 V N 4.937 124.874 119.914 0.037 0.000 2.289 54 V HA 0.138 4.258 4.120 -0.000 0.000 0.272 54 V C -1.081 175.030 176.094 0.028 0.000 1.026 54 V CA -1.054 61.267 62.300 0.035 0.000 0.807 54 V CB 0.715 32.556 31.823 0.029 0.000 1.044 54 V HN 0.785 nan 8.190 nan 0.000 0.443 55 P HA -0.024 nan 4.420 nan 0.000 0.214 55 P C 0.389 177.700 177.300 0.018 0.000 1.162 55 P CA 0.559 63.672 63.100 0.022 0.000 0.871 55 P CB 0.382 32.095 31.700 0.021 0.000 0.783 56 D N 0.644 121.056 120.400 0.018 0.000 2.458 56 D HA -0.011 4.629 4.640 -0.000 0.000 0.243 56 D C 1.014 177.322 176.300 0.013 0.000 1.146 56 D CA 0.241 54.249 54.000 0.015 0.000 0.877 56 D CB 0.985 41.794 40.800 0.015 0.000 1.176 56 D HN 0.042 nan 8.370 nan 0.000 0.461 57 K N 2.970 123.376 120.400 0.011 0.000 2.365 57 K HA 0.050 4.370 4.320 -0.000 0.000 0.197 57 K C 1.579 178.184 176.600 0.008 0.000 1.042 57 K CA 0.317 56.609 56.287 0.009 0.000 0.987 57 K CB 0.329 32.834 32.500 0.008 0.000 0.779 57 K HN 0.453 nan 8.250 nan 0.000 0.484 58 L N 1.299 122.526 121.223 0.007 0.000 2.610 58 L HA 0.068 4.408 4.340 -0.000 0.000 0.232 58 L C 0.708 177.581 176.870 0.005 0.000 1.149 58 L CA 0.093 54.937 54.840 0.006 0.000 0.872 58 L CB -0.185 41.877 42.059 0.005 0.000 0.992 58 L HN 0.091 nan 8.230 nan 0.000 0.447 59 L N -0.071 121.156 121.223 0.007 0.000 2.399 59 L HA 0.175 4.515 4.340 -0.000 0.000 0.266 59 L C 0.161 177.033 176.870 0.003 0.000 1.114 59 L CA -0.380 54.464 54.840 0.006 0.000 0.804 59 L CB 0.847 42.912 42.059 0.010 0.000 1.146 59 L HN -0.099 nan 8.230 nan 0.000 0.451 60 D N 2.869 123.269 120.400 -0.000 0.000 2.456 60 D HA 0.196 4.836 4.640 -0.000 0.000 0.219 60 D C -1.755 174.542 176.300 -0.005 0.000 1.126 60 D CA -2.133 51.865 54.000 -0.003 0.000 0.890 60 D CB 1.460 42.257 40.800 -0.006 0.000 1.025 60 D HN 0.127 nan 8.370 nan 0.000 0.511 61 P HA -0.195 nan 4.420 nan 0.000 0.218 61 P C 1.253 178.547 177.300 -0.010 0.000 1.150 61 P CA 1.672 64.772 63.100 -0.000 0.000 0.841 61 P CB 0.058 31.760 31.700 0.004 0.000 0.784 62 T N -4.939 109.607 114.554 -0.013 0.000 3.007 62 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 62 T C 1.453 176.132 174.700 -0.035 0.000 1.107 62 T CA 1.592 63.680 62.100 -0.021 0.000 1.118 62 T CB -1.366 67.492 68.868 -0.016 0.000 0.889 62 T HN 0.225 nan 8.240 nan 0.000 0.506 63 T N -0.636 113.897 114.554 -0.035 0.000 3.163 63 T HA 0.401 4.751 4.350 -0.000 0.000 0.252 63 T C 0.223 174.878 174.700 -0.075 0.000 1.056 63 T CA -0.518 61.552 62.100 -0.051 0.000 0.947 63 T CB -0.224 68.622 68.868 -0.036 0.000 1.016 63 T HN 0.192 nan 8.240 nan 0.000 0.554 64 V N 2.064 121.940 119.914 -0.063 0.000 2.294 64 V HA 0.689 4.809 4.120 -0.000 0.000 0.272 64 V C -0.103 175.939 176.094 -0.086 0.000 1.027 64 V CA -0.437 61.825 62.300 -0.064 0.000 0.823 64 V CB 0.540 32.366 31.823 0.005 0.000 1.030 64 V HN 0.502 nan 8.190 nan 0.000 0.457 65 S N 3.469 119.034 115.700 -0.225 0.000 2.579 65 S HA 0.694 5.164 4.470 -0.000 0.000 0.272 65 S C -0.965 173.320 174.600 -0.526 0.000 1.141 65 S CA -0.323 57.727 58.200 -0.250 0.000 0.843 65 S CB 1.579 64.604 63.200 -0.293 0.000 1.122 65 S HN 0.511 nan 8.310 nan 0.000 0.468 66 Y N 1.466 121.592 120.300 -0.290 0.000 2.707 66 Y HA 0.514 5.064 4.550 -0.000 0.000 0.249 66 Y C -0.450 175.295 175.900 -0.259 0.000 1.166 66 Y CA -0.253 57.708 58.100 -0.232 0.000 1.184 66 Y CB 0.624 39.056 38.460 -0.047 0.000 1.240 66 Y HN 0.407 nan 8.280 nan 0.000 0.547 67 I N 0.293 120.666 120.570 -0.328 0.000 2.412 67 I HA 0.376 4.546 4.170 -0.000 0.000 0.296 67 I C -0.777 175.111 176.117 -0.382 0.000 0.987 67 I CA -0.986 60.230 61.300 -0.140 0.000 1.180 67 I CB 0.840 38.839 38.000 -0.001 0.000 1.340 67 I HN -0.149 nan 8.210 nan 0.000 0.455 68 F N 3.464 123.427 119.950 0.021 0.000 2.588 68 F HA 0.451 4.978 4.527 -0.000 0.000 0.310 68 F C -0.471 175.339 175.800 0.016 0.000 1.082 68 F CA -0.697 57.311 58.000 0.014 0.000 0.929 68 F CB 1.629 40.606 39.000 -0.038 0.000 1.254 68 F HN 0.197 nan 8.300 nan 0.000 0.455 69 C N 4.426 123.894 119.300 0.280 0.000 2.200 69 C HA 0.322 4.782 4.460 -0.000 0.000 0.328 69 C C 1.764 176.829 174.990 0.124 0.000 1.148 69 C CA -0.593 58.556 59.018 0.218 0.000 1.624 69 C CB -1.066 26.847 27.740 0.288 0.000 2.167 69 C HN 0.633 nan 8.230 nan 0.000 0.484 70 I N 2.305 122.894 120.570 0.031 0.000 2.333 70 I HA -0.008 4.162 4.170 -0.000 0.000 0.246 70 I C 1.486 177.619 176.117 0.027 0.000 1.106 70 I CA 1.324 62.642 61.300 0.030 0.000 1.411 70 I CB -0.956 37.063 38.000 0.032 0.000 1.082 70 I HN 0.739 nan 8.210 nan 0.000 0.420 71 S N -0.667 115.049 115.700 0.025 0.000 2.656 71 S HA 0.430 4.900 4.470 -0.000 0.000 0.273 71 S C 0.576 175.223 174.600 0.079 0.000 1.168 71 S CA -0.739 57.485 58.200 0.040 0.000 0.817 71 S CB 2.323 65.528 63.200 0.008 0.000 1.146 71 S HN 0.022 nan 8.310 nan 0.000 0.475 72 R N 0.758 121.309 120.500 0.084 0.000 2.139 72 R HA -0.088 4.252 4.340 -0.000 0.000 0.243 72 R C 1.872 178.254 176.300 0.137 0.000 1.145 72 R CA 2.950 59.117 56.100 0.111 0.000 0.976 72 R CB -1.199 29.155 30.300 0.089 0.000 0.866 72 R HN 0.907 nan 8.270 nan 0.000 0.449 73 T N -3.067 111.546 114.554 0.098 0.000 2.990 73 T HA 0.345 4.695 4.350 -0.000 0.000 0.249 73 T C 0.671 175.405 174.700 0.057 0.000 1.039 73 T CA -0.354 61.806 62.100 0.100 0.000 1.036 73 T CB 0.246 69.153 68.868 0.066 0.000 0.994 73 T HN -0.025 nan 8.240 nan 0.000 0.489 74 I N 2.472 123.027 120.570 -0.025 0.000 2.359 74 I HA 0.619 4.789 4.170 -0.000 0.000 0.294 74 I C 0.621 176.478 176.117 -0.434 0.000 0.987 74 I CA -0.696 60.520 61.300 -0.140 0.000 1.225 74 I CB 0.993 38.946 38.000 -0.080 0.000 1.366 74 I HN 0.275 nan 8.210 nan 0.000 0.466 75 G N 6.149 114.426 108.800 -0.870 0.000 2.448 75 G HA2 0.709 4.669 3.960 -0.000 0.000 0.324 75 G HA3 0.709 4.669 3.960 -0.000 0.000 0.324 75 G C -1.028 173.508 174.900 -0.608 0.000 1.203 75 G CA -0.634 43.486 45.100 -1.634 0.000 0.954 75 G HN 0.563 nan 8.290 nan 0.000 0.480 76 M N 2.798 122.176 119.600 -0.370 0.000 2.267 76 M HA 0.564 5.044 4.480 -0.000 0.000 0.289 76 M C -1.718 174.541 176.300 -0.069 0.000 1.043 76 M CA -0.872 54.251 55.300 -0.296 0.000 0.928 76 M CB 2.161 34.522 32.600 -0.397 0.000 1.613 76 M HN 0.468 nan 8.290 nan 0.000 0.450 77 V N 6.147 125.995 119.914 -0.109 0.000 2.513 77 V HA 0.746 4.866 4.120 -0.000 0.000 0.299 77 V C -1.296 174.800 176.094 0.003 0.000 1.035 77 V CA -0.323 61.993 62.300 0.026 0.000 0.889 77 V CB 2.029 33.855 31.823 0.006 0.000 0.988 77 V HN 0.737 nan 8.190 nan 0.000 0.440 78 V N 5.689 125.694 119.914 0.153 0.000 2.555 78 V HA 0.523 4.643 4.120 -0.000 0.000 0.302 78 V C -0.367 175.797 176.094 0.117 0.000 1.038 78 V CA -0.749 61.629 62.300 0.129 0.000 0.887 78 V CB 2.009 33.979 31.823 0.245 0.000 0.991 78 V HN 0.963 nan 8.190 nan 0.000 0.434 79 N N 2.784 121.500 118.700 0.027 0.000 2.558 79 N HA 0.747 5.487 4.740 -0.000 0.000 0.242 79 N C 0.012 175.521 175.510 -0.002 0.000 0.979 79 N CA 0.256 53.289 53.050 -0.028 0.000 0.931 79 N CB 1.641 40.104 38.487 -0.040 0.000 1.122 79 N HN 1.148 nan 8.380 nan 0.000 0.508 80 G N 1.865 110.673 108.800 0.013 0.000 2.352 80 G HA2 0.079 4.039 3.960 -0.000 0.000 0.302 80 G HA3 0.079 4.039 3.960 -0.000 0.000 0.302 80 G C -3.209 171.778 174.900 0.145 0.000 1.370 80 G CA -1.009 44.121 45.100 0.050 0.000 0.918 80 G HN 0.164 nan 8.290 nan 0.000 0.610 81 P HA 0.147 nan 4.420 nan 0.000 0.264 81 P C 1.135 178.550 177.300 0.192 0.000 1.183 81 P CA -0.278 62.910 63.100 0.146 0.000 0.763 81 P CB 0.695 32.440 31.700 0.075 0.000 0.807 82 I N 7.587 128.285 120.570 0.213 0.000 2.208 82 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 82 I C -0.807 175.337 176.117 0.045 0.000 1.097 82 I CA 1.805 63.159 61.300 0.090 0.000 1.363 82 I CB -1.253 36.723 38.000 -0.040 0.000 1.051 82 I HN 0.445 nan 8.210 nan 0.000 0.413 83 P HA -0.159 nan 4.420 nan 0.000 0.215 83 P C 1.041 178.334 177.300 -0.011 0.000 1.157 83 P CA 1.782 64.885 63.100 0.005 0.000 0.868 83 P CB -0.158 31.543 31.700 0.002 0.000 0.788 84 D N -0.102 120.296 120.400 -0.003 0.000 2.178 84 D HA -0.052 4.588 4.640 -0.000 0.000 0.202 84 D C 2.171 178.448 176.300 -0.038 0.000 0.974 84 D CA 1.369 55.354 54.000 -0.025 0.000 0.841 84 D CB -0.772 40.019 40.800 -0.015 0.000 0.953 84 D HN 0.122 nan 8.370 nan 0.000 0.478 85 A N 0.624 123.442 122.820 -0.003 0.000 1.930 85 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 85 A C 2.141 179.586 177.584 -0.233 0.000 1.175 85 A CA 1.128 53.142 52.037 -0.038 0.000 0.627 85 A CB -0.313 18.780 19.000 0.154 0.000 0.815 85 A HN 0.108 nan 8.150 nan 0.000 0.443 86 R N -0.805 119.617 120.500 -0.130 0.000 2.153 86 R HA -0.071 4.269 4.340 -0.000 0.000 0.218 86 R C 2.116 178.312 176.300 -0.174 0.000 1.072 86 R CA 1.227 57.221 56.100 -0.176 0.000 0.990 86 R CB -0.367 29.922 30.300 -0.017 0.000 0.889 86 R HN 0.789 nan 8.270 nan 0.000 0.452 87 N N 0.764 119.392 118.700 -0.120 0.000 2.084 87 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 87 N C 1.745 177.190 175.510 -0.109 0.000 1.030 87 N CA 1.343 54.337 53.050 -0.094 0.000 0.849 87 N CB -0.015 38.426 38.487 -0.077 0.000 1.012 87 N HN 0.179 nan 8.380 nan 0.000 0.423 88 A N 0.302 123.041 122.820 -0.135 0.000 1.930 88 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 88 A C 2.325 179.799 177.584 -0.183 0.000 1.175 88 A CA 1.556 53.522 52.037 -0.118 0.000 0.627 88 A CB -1.068 17.867 19.000 -0.107 0.000 0.815 88 A HN 0.502 nan 8.150 nan 0.000 0.443 89 A N -0.429 122.162 122.820 -0.382 0.000 1.873 89 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 89 A C 2.110 179.564 177.584 -0.218 0.000 1.186 89 A CA 1.654 53.408 52.037 -0.473 0.000 0.616 89 A CB -0.627 17.709 19.000 -1.107 0.000 0.823 89 A HN 0.655 nan 8.150 nan 0.000 0.442 90 L N -0.270 120.852 121.223 -0.168 0.000 2.046 90 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 90 L C 2.380 179.216 176.870 -0.056 0.000 1.077 90 L CA 2.477 57.267 54.840 -0.082 0.000 0.747 90 L CB -0.677 41.345 42.059 -0.062 0.000 0.896 90 L HN 0.383 nan 8.230 nan 0.000 0.432 91 R N 0.231 120.699 120.500 -0.054 0.000 2.073 91 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 91 R C 2.175 178.459 176.300 -0.027 0.000 1.134 91 R CA 1.821 57.905 56.100 -0.027 0.000 0.952 91 R CB -1.097 29.198 30.300 -0.008 0.000 0.850 91 R HN 0.476 nan 8.270 nan 0.000 0.433 92 A N 0.643 123.446 122.820 -0.027 0.000 1.940 92 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 92 A C 1.987 179.553 177.584 -0.029 0.000 1.176 92 A CA 1.812 53.837 52.037 -0.019 0.000 0.631 92 A CB -0.413 18.631 19.000 0.074 0.000 0.814 92 A HN 0.417 nan 8.150 nan 0.000 0.446 93 K N -0.392 119.993 120.400 -0.024 0.000 2.025 93 K HA 0.003 4.323 4.320 -0.000 0.000 0.207 93 K C 2.384 178.978 176.600 -0.010 0.000 1.049 93 K CA 1.056 57.336 56.287 -0.012 0.000 0.933 93 K CB -0.341 32.156 32.500 -0.005 0.000 0.714 93 K HN 0.413 nan 8.250 nan 0.000 0.438 94 A N 1.916 124.728 122.820 -0.013 0.000 1.908 94 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 94 A C 1.993 179.578 177.584 0.002 0.000 1.181 94 A CA 1.520 53.551 52.037 -0.009 0.000 0.627 94 A CB -0.326 18.666 19.000 -0.013 0.000 0.818 94 A HN 0.187 nan 8.150 nan 0.000 0.445 95 E N -0.143 120.054 120.200 -0.005 0.000 2.077 95 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 95 E C 2.312 178.926 176.600 0.023 0.000 0.989 95 E CA 1.260 57.663 56.400 0.006 0.000 0.800 95 E CB -0.528 29.149 29.700 -0.037 0.000 0.746 95 E HN 0.592 nan 8.360 nan 0.000 0.452 96 A N 1.213 124.021 122.820 -0.019 0.000 1.968 96 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 96 A C 2.361 179.974 177.584 0.049 0.000 1.169 96 A CA 1.628 53.648 52.037 -0.029 0.000 0.638 96 A CB -0.326 18.634 19.000 -0.067 0.000 0.812 96 A HN 0.250 nan 8.150 nan 0.000 0.446 97 A N -0.277 122.569 122.820 0.044 0.000 1.897 97 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 97 A C 2.018 179.656 177.584 0.090 0.000 1.181 97 A CA 1.596 53.666 52.037 0.055 0.000 0.620 97 A CB -0.459 18.553 19.000 0.019 0.000 0.821 97 A HN 0.644 nan 8.150 nan 0.000 0.443 98 E N -1.222 119.030 120.200 0.085 0.000 2.072 98 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 98 E C 1.762 178.453 176.600 0.151 0.000 0.985 98 E CA 1.232 57.694 56.400 0.103 0.000 0.801 98 E CB -0.273 29.469 29.700 0.071 0.000 0.750 98 E HN 0.548 nan 8.360 nan 0.000 0.452 99 F N 1.730 121.698 119.950 0.031 0.000 2.095 99 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 99 F C 2.496 178.296 175.800 -0.000 0.000 1.104 99 F CA 2.004 60.050 58.000 0.078 0.000 1.232 99 F CB -0.229 38.768 39.000 -0.005 0.000 0.987 99 F HN -0.034 nan 8.300 nan 0.000 0.475 100 R N -0.413 120.252 120.500 0.276 0.000 2.105 100 R HA -0.249 4.091 4.340 -0.000 0.000 0.239 100 R C 2.134 178.459 176.300 0.041 0.000 1.135 100 R CA 2.078 58.265 56.100 0.145 0.000 0.967 100 R CB -1.607 28.777 30.300 0.139 0.000 0.861 100 R HN 0.506 nan 8.270 nan 0.000 0.442 101 Y N 0.810 121.066 120.300 -0.072 0.000 2.163 101 Y HA -0.110 4.440 4.550 -0.000 0.000 0.288 101 Y C 1.556 177.320 175.900 -0.227 0.000 1.136 101 Y CA 2.068 60.099 58.100 -0.116 0.000 1.147 101 Y CB -0.018 38.383 38.460 -0.097 0.000 0.987 101 Y HN 0.050 nan 8.280 nan 0.000 0.509 102 K N -1.412 118.712 120.400 -0.461 0.000 2.116 102 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 102 K C 1.238 177.249 176.600 -0.981 0.000 1.052 102 K CA 1.565 57.346 56.287 -0.843 0.000 0.952 102 K CB -0.214 31.660 32.500 -1.043 0.000 0.729 102 K HN 0.330 nan 8.250 nan 0.000 0.446 103 Y N -0.667 119.364 120.300 -0.448 0.000 2.458 103 Y HA 0.254 4.804 4.550 -0.000 0.000 0.256 103 Y C 1.399 177.181 175.900 -0.197 0.000 1.159 103 Y CA 0.034 57.872 58.100 -0.437 0.000 1.261 103 Y CB 0.673 38.589 38.460 -0.907 0.000 1.119 103 Y HN 0.212 nan 8.280 nan 0.000 0.524 104 G N 0.110 108.854 108.800 -0.094 0.000 2.184 104 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 104 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 104 G C -0.124 174.897 174.900 0.202 0.000 0.975 104 G CA 0.700 45.826 45.100 0.043 0.000 0.642 104 G HN 0.558 nan 8.290 nan 0.000 0.536 105 Y N -1.347 119.036 120.300 0.139 0.000 2.615 105 Y HA 0.708 5.258 4.550 -0.000 0.000 0.341 105 Y C -0.558 175.511 175.900 0.281 0.000 1.089 105 Y CA -1.857 56.349 58.100 0.176 0.000 1.049 105 Y CB 0.677 39.230 38.460 0.154 0.000 1.296 105 Y HN -0.032 nan 8.280 nan 0.000 0.470 106 D N 2.880 123.455 120.400 0.292 0.000 2.458 106 D HA 0.054 4.694 4.640 -0.000 0.000 0.243 106 D C -0.170 176.115 176.300 -0.025 0.000 1.146 106 D CA 0.414 54.495 54.000 0.134 0.000 0.877 106 D CB 0.953 41.821 40.800 0.115 0.000 1.176 106 D HN 0.801 nan 8.370 nan 0.000 0.461 107 M N 3.629 123.043 119.600 -0.311 0.000 2.269 107 M HA 0.114 4.594 4.480 -0.000 0.000 0.350 107 M C -2.329 173.669 176.300 -0.504 0.000 1.429 107 M CA -0.742 53.977 55.300 -0.968 0.000 1.063 107 M CB 0.613 32.590 32.600 -1.038 0.000 1.841 107 M HN 0.011 nan 8.290 nan 0.000 0.455 108 P HA 0.060 nan 4.420 nan 0.000 0.272 108 P C 0.158 177.260 177.300 -0.331 0.000 1.223 108 P CA -0.497 62.454 63.100 -0.247 0.000 0.784 108 P CB 0.741 32.344 31.700 -0.161 0.000 0.923 109 C N 2.376 121.536 119.300 -0.234 0.000 2.398 109 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 109 C C 2.265 176.994 174.990 -0.434 0.000 1.222 109 C CA 2.048 60.924 59.018 -0.236 0.000 1.746 109 C CB -1.609 26.115 27.740 -0.025 0.000 2.039 109 C HN 0.716 nan 8.230 nan 0.000 0.470 110 D N 0.426 120.442 120.400 -0.640 0.000 2.178 110 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 110 D C 2.076 178.024 176.300 -0.587 0.000 0.974 110 D CA 1.694 55.106 54.000 -0.981 0.000 0.841 110 D CB -0.823 39.254 40.800 -1.205 0.000 0.953 110 D HN 0.450 nan 8.370 nan 0.000 0.478 111 V N 0.954 120.581 119.914 -0.479 0.000 2.358 111 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 111 V C 2.643 178.431 176.094 -0.510 0.000 1.047 111 V CA 1.205 63.247 62.300 -0.430 0.000 1.035 111 V CB -0.692 30.887 31.823 -0.407 0.000 0.658 111 V HN 0.143 nan 8.190 nan 0.000 0.452 112 L N 1.231 122.101 121.223 -0.588 0.000 2.046 112 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 112 L C 2.433 178.832 176.870 -0.784 0.000 1.077 112 L CA 2.368 56.821 54.840 -0.644 0.000 0.747 112 L CB -0.997 40.641 42.059 -0.701 0.000 0.896 112 L HN 0.206 nan 8.230 nan 0.000 0.432 113 A N -0.294 122.013 122.820 -0.855 0.000 1.877 113 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 113 A C 2.472 179.574 177.584 -0.802 0.000 1.186 113 A CA 2.082 53.680 52.037 -0.732 0.000 0.620 113 A CB -0.714 18.101 19.000 -0.309 0.000 0.822 113 A HN 0.549 nan 8.150 nan 0.000 0.443 114 K N -0.647 119.139 120.400 -1.023 0.000 2.032 114 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 114 K C 2.290 178.566 176.600 -0.539 0.000 1.048 114 K CA 1.826 57.477 56.287 -1.061 0.000 0.927 114 K CB -0.180 31.930 32.500 -0.651 0.000 0.712 114 K HN 0.279 nan 8.250 nan 0.000 0.441 115 R N 0.610 120.857 120.500 -0.421 0.000 2.083 115 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 115 R C 2.136 178.291 176.300 -0.242 0.000 1.137 115 R CA 1.976 57.912 56.100 -0.275 0.000 0.951 115 R CB -0.404 29.754 30.300 -0.237 0.000 0.851 115 R HN 0.262 nan 8.270 nan 0.000 0.434 116 M N -0.105 119.334 119.600 -0.269 0.000 2.229 116 M HA 0.064 4.544 4.480 -0.000 0.000 0.264 116 M C 2.221 178.439 176.300 -0.137 0.000 1.063 116 M CA 1.637 56.847 55.300 -0.151 0.000 1.114 116 M CB -1.152 31.414 32.600 -0.057 0.000 1.387 116 M HN 0.339 nan 8.290 nan 0.000 0.420 117 A N 0.806 123.511 122.820 -0.193 0.000 1.902 117 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 117 A C 2.032 179.537 177.584 -0.131 0.000 1.181 117 A CA 1.954 53.919 52.037 -0.120 0.000 0.623 117 A CB -1.086 17.824 19.000 -0.149 0.000 0.818 117 A HN 0.612 nan 8.150 nan 0.000 0.443 118 N N -0.507 118.089 118.700 -0.172 0.000 2.084 118 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 118 N C 1.513 176.895 175.510 -0.215 0.000 1.030 118 N CA 1.080 54.040 53.050 -0.150 0.000 0.849 118 N CB -0.188 38.219 38.487 -0.132 0.000 1.012 118 N HN 0.249 nan 8.380 nan 0.000 0.423 119 L N 1.078 122.152 121.223 -0.249 0.000 2.042 119 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 119 L C 2.296 178.680 176.870 -0.809 0.000 1.076 119 L CA 1.526 56.128 54.840 -0.396 0.000 0.749 119 L CB -1.009 40.911 42.059 -0.232 0.000 0.893 119 L HN 0.064 nan 8.230 nan 0.000 0.432 120 S N -1.323 114.075 115.700 -0.503 0.000 2.368 120 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 120 S C 1.851 176.252 174.600 -0.333 0.000 1.029 120 S CA 0.851 58.791 58.200 -0.434 0.000 0.988 120 S CB -0.190 62.946 63.200 -0.107 0.000 0.838 120 S HN 0.480 nan 8.310 nan 0.000 0.462 121 Q N 1.153 120.826 119.800 -0.211 0.000 2.112 121 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 121 Q C 2.015 177.927 176.000 -0.146 0.000 0.987 121 Q CA 1.504 57.240 55.803 -0.111 0.000 0.858 121 Q CB -0.474 28.227 28.738 -0.063 0.000 0.905 121 Q HN 0.570 nan 8.270 nan 0.000 0.420 122 I N 0.188 120.605 120.570 -0.255 0.000 2.208 122 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 122 I C 1.871 177.936 176.117 -0.087 0.000 1.097 122 I CA 1.153 62.342 61.300 -0.184 0.000 1.363 122 I CB -0.484 37.389 38.000 -0.212 0.000 1.051 122 I HN 0.173 nan 8.210 nan 0.000 0.413 123 Y N 0.082 120.344 120.300 -0.063 0.000 2.497 123 Y HA -0.146 4.404 4.550 -0.000 0.000 0.292 123 Y C 2.744 178.599 175.900 -0.075 0.000 1.137 123 Y CA 0.700 58.742 58.100 -0.097 0.000 1.285 123 Y CB -1.720 36.681 38.460 -0.099 0.000 0.991 123 Y HN 0.097 nan 8.280 nan 0.000 0.556 124 T N -0.826 113.754 114.554 0.043 0.000 3.043 124 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 124 T C 1.821 176.492 174.700 -0.049 0.000 1.094 124 T CA 1.166 63.265 62.100 -0.002 0.000 1.127 124 T CB 0.095 68.959 68.868 -0.008 0.000 0.905 124 T HN 0.444 nan 8.240 nan 0.000 0.490 125 Q N -0.353 119.428 119.800 -0.031 0.000 2.391 125 Q HA 0.198 4.538 4.340 -0.000 0.000 0.243 125 Q C 0.297 176.298 176.000 0.003 0.000 0.874 125 Q CA -0.088 55.691 55.803 -0.039 0.000 0.950 125 Q CB 0.661 29.386 28.738 -0.021 0.000 1.103 125 Q HN 0.210 nan 8.270 nan 0.000 0.544 126 R N 0.078 120.605 120.500 0.044 0.000 2.297 126 R HA 0.392 4.732 4.340 -0.000 0.000 0.308 126 R C 0.374 176.726 176.300 0.086 0.000 1.029 126 R CA 0.352 56.515 56.100 0.106 0.000 0.929 126 R CB 1.374 31.784 30.300 0.184 0.000 1.046 126 R HN 0.178 nan 8.270 nan 0.000 0.461 127 A N 3.211 126.103 122.820 0.119 0.000 2.015 127 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 127 A C 1.672 179.326 177.584 0.115 0.000 1.163 127 A CA 1.037 53.131 52.037 0.094 0.000 0.646 127 A CB -0.482 18.570 19.000 0.086 0.000 0.806 127 A HN 0.904 nan 8.150 nan 0.000 0.448 128 Y N -2.527 117.779 120.300 0.011 0.000 2.544 128 Y HA 0.409 4.959 4.550 -0.000 0.000 0.286 128 Y C 0.500 176.392 175.900 -0.014 0.000 1.141 128 Y CA -0.290 57.809 58.100 -0.002 0.000 1.299 128 Y CB 0.034 38.493 38.460 -0.003 0.000 1.030 128 Y HN 0.057 nan 8.280 nan 0.000 0.543 129 M N 3.421 122.677 119.600 -0.572 0.000 2.205 129 M HA 0.322 4.802 4.480 -0.000 0.000 0.344 129 M C -0.302 175.838 176.300 -0.267 0.000 1.085 129 M CA -0.732 54.228 55.300 -0.567 0.000 1.001 129 M CB 1.724 33.980 32.600 -0.573 0.000 1.626 129 M HN 0.370 nan 8.290 nan 0.000 0.442 130 R N 2.968 123.309 120.500 -0.265 0.000 2.500 130 R HA 0.738 5.078 4.340 -0.000 0.000 0.277 130 R C -2.762 173.451 176.300 -0.144 0.000 1.026 130 R CA -1.365 54.650 56.100 -0.141 0.000 1.058 130 R CB -0.029 30.207 30.300 -0.106 0.000 1.078 130 R HN 0.242 nan 8.270 nan 0.000 0.509 131 P HA 0.088 nan 4.420 nan 0.000 0.274 131 P C -0.807 176.488 177.300 -0.008 0.000 1.246 131 P CA -0.392 62.751 63.100 0.071 0.000 0.795 131 P CB 0.545 32.290 31.700 0.075 0.000 1.006 132 L N 0.888 122.128 121.223 0.027 0.000 2.312 132 L HA 0.403 4.743 4.340 -0.000 0.000 0.281 132 L C 1.444 178.299 176.870 -0.025 0.000 1.070 132 L CA -0.376 54.452 54.840 -0.020 0.000 0.805 132 L CB 0.760 42.819 42.059 -0.000 0.000 1.174 132 L HN 0.497 nan 8.230 nan 0.000 0.434 133 G N 3.493 112.279 108.800 -0.022 0.000 3.401 133 G HA2 0.395 4.355 3.960 -0.000 0.000 0.251 133 G HA3 0.395 4.355 3.960 -0.000 0.000 0.251 133 G C -0.161 174.718 174.900 -0.035 0.000 0.960 133 G CA -0.003 45.082 45.100 -0.024 0.000 1.900 133 G HN 0.403 nan 8.290 nan 0.000 0.645 134 V N -1.938 117.935 119.914 -0.068 0.000 3.188 134 V HA 0.718 4.838 4.120 -0.000 0.000 0.305 134 V C -0.724 175.313 176.094 -0.095 0.000 1.232 134 V CA -1.587 60.680 62.300 -0.055 0.000 1.043 134 V CB 2.156 33.968 31.823 -0.017 0.000 1.068 134 V HN 0.089 nan 8.190 nan 0.000 0.439 135 I N 2.533 123.063 120.570 -0.067 0.000 2.436 135 I HA 0.532 4.702 4.170 -0.000 0.000 0.289 135 I C -1.008 175.075 176.117 -0.057 0.000 1.010 135 I CA -0.601 60.666 61.300 -0.055 0.000 1.098 135 I CB 1.970 39.952 38.000 -0.030 0.000 1.266 135 I HN 0.489 nan 8.210 nan 0.000 0.434 136 L N 5.713 126.897 121.223 -0.065 0.000 2.313 136 L HA 0.525 4.865 4.340 -0.000 0.000 0.283 136 L C -0.340 176.377 176.870 -0.254 0.000 1.013 136 L CA -0.459 54.240 54.840 -0.235 0.000 0.816 136 L CB 1.737 43.609 42.059 -0.312 0.000 1.236 136 L HN 0.496 nan 8.230 nan 0.000 0.419 137 T N 2.766 117.120 114.554 -0.333 0.000 2.772 137 T HA 0.559 4.909 4.350 -0.000 0.000 0.288 137 T C -0.515 173.994 174.700 -0.317 0.000 0.994 137 T CA -0.262 61.727 62.100 -0.185 0.000 0.951 137 T CB 0.367 69.169 68.868 -0.110 0.000 0.933 137 T HN 0.092 nan 8.240 nan 0.000 0.447 138 F N 2.691 122.671 119.950 0.050 0.000 2.422 138 F HA 0.672 5.199 4.527 -0.000 0.000 0.333 138 F C 0.444 176.261 175.800 0.028 0.000 1.095 138 F CA -0.872 57.129 58.000 0.002 0.000 1.038 138 F CB 1.533 40.537 39.000 0.007 0.000 1.156 138 F HN 0.348 nan 8.300 nan 0.000 0.483 139 V N -0.233 119.747 119.914 0.111 0.000 3.078 139 V HA 0.985 5.105 4.120 -0.000 0.000 0.311 139 V C -0.685 175.434 176.094 0.040 0.000 1.138 139 V CA -0.721 61.631 62.300 0.086 0.000 1.007 139 V CB 1.486 33.346 31.823 0.062 0.000 1.045 139 V HN 1.012 nan 8.190 nan 0.000 0.432 140 S N 0.758 116.511 115.700 0.089 0.000 2.683 140 S HA 0.541 5.011 4.470 -0.000 0.000 0.264 140 S C -1.471 173.183 174.600 0.089 0.000 1.066 140 S CA -0.241 58.009 58.200 0.083 0.000 0.846 140 S CB 1.194 64.423 63.200 0.048 0.000 1.114 140 S HN 1.760 nan 8.310 nan 0.000 0.476 141 V N 2.015 121.977 119.914 0.080 0.000 2.250 141 V HA 0.399 4.519 4.120 -0.000 0.000 0.268 141 V C -0.082 176.051 176.094 0.065 0.000 1.043 141 V CA -0.322 62.022 62.300 0.073 0.000 0.814 141 V CB -0.009 31.856 31.823 0.070 0.000 1.072 141 V HN 0.936 nan 8.190 nan 0.000 0.451 142 D N 2.612 123.049 120.400 0.063 0.000 2.488 142 D HA -0.034 4.606 4.640 -0.000 0.000 0.238 142 D C 1.464 177.790 176.300 0.043 0.000 1.138 142 D CA 0.115 54.143 54.000 0.046 0.000 0.873 142 D CB 0.935 41.759 40.800 0.041 0.000 1.183 142 D HN 0.768 nan 8.370 nan 0.000 0.458 143 E N 3.930 124.153 120.200 0.039 0.000 2.482 143 E HA -0.123 4.227 4.350 -0.000 0.000 0.200 143 E C 1.536 178.146 176.600 0.017 0.000 1.147 143 E CA 0.027 56.446 56.400 0.032 0.000 0.912 143 E CB -0.447 29.273 29.700 0.033 0.000 0.938 143 E HN 0.614 nan 8.360 nan 0.000 0.519 144 L N 0.565 121.807 121.223 0.032 0.000 2.543 144 L HA -0.378 3.962 4.340 -0.000 0.000 0.216 144 L C 1.421 178.326 176.870 0.060 0.000 1.098 144 L CA 1.441 56.312 54.840 0.052 0.000 0.805 144 L CB -1.774 40.333 42.059 0.079 0.000 0.883 144 L HN 0.666 nan 8.230 nan 0.000 0.445 145 G N -1.639 107.195 108.800 0.056 0.000 2.632 145 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.224 145 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.224 145 G C -2.567 172.376 174.900 0.072 0.000 1.341 145 G CA -0.562 44.572 45.100 0.057 0.000 0.880 145 G HN 0.102 nan 8.290 nan 0.000 0.566 146 P HA 0.350 nan 4.420 nan 0.000 0.260 146 P C -0.363 176.993 177.300 0.093 0.000 1.172 146 P CA 0.774 63.916 63.100 0.070 0.000 0.760 146 P CB 0.748 32.477 31.700 0.048 0.000 0.773 147 S N 2.960 118.735 115.700 0.125 0.000 2.541 147 S HA 0.646 5.116 4.470 -0.000 0.000 0.280 147 S C -0.498 174.216 174.600 0.189 0.000 1.112 147 S CA -0.526 57.793 58.200 0.198 0.000 0.925 147 S CB 0.975 64.386 63.200 0.351 0.000 1.067 147 S HN 0.232 nan 8.310 nan 0.000 0.479 148 I N 2.922 123.543 120.570 0.085 0.000 2.478 148 I HA 0.426 4.596 4.170 -0.000 0.000 0.287 148 I C -1.744 174.336 176.117 -0.062 0.000 1.042 148 I CA -0.548 60.805 61.300 0.089 0.000 1.067 148 I CB 1.496 39.529 38.000 0.054 0.000 1.233 148 I HN 0.585 nan 8.210 nan 0.000 0.431 149 Y N 4.897 125.365 120.300 0.280 0.000 2.386 149 Y HA 0.468 5.018 4.550 -0.000 0.000 0.334 149 Y C -0.265 175.882 175.900 0.411 0.000 1.002 149 Y CA -0.732 57.582 58.100 0.358 0.000 1.068 149 Y CB 2.350 40.988 38.460 0.296 0.000 1.203 149 Y HN 0.406 nan 8.280 nan 0.000 0.443 150 K N 1.985 122.711 120.400 0.544 0.000 2.316 150 K HA 0.709 5.029 4.320 -0.000 0.000 0.251 150 K C -0.926 175.942 176.600 0.446 0.000 0.934 150 K CA -0.578 55.953 56.287 0.407 0.000 0.802 150 K CB 1.419 34.059 32.500 0.233 0.000 1.171 150 K HN 0.723 nan 8.250 nan 0.000 0.426 151 T N -0.010 114.751 114.554 0.346 0.000 2.887 151 T HA 0.523 4.873 4.350 -0.000 0.000 0.288 151 T C -0.750 174.066 174.700 0.193 0.000 1.021 151 T CA -0.871 61.415 62.100 0.310 0.000 1.000 151 T CB 1.480 70.504 68.868 0.260 0.000 1.034 151 T HN 0.645 nan 8.240 nan 0.000 0.467 152 D N 0.916 121.426 120.400 0.185 0.000 2.553 152 D HA 0.516 5.156 4.640 -0.000 0.000 0.249 152 D C -2.354 173.869 176.300 -0.129 0.000 1.062 152 D CA -2.368 51.610 54.000 -0.037 0.000 1.085 152 D CB 0.366 41.181 40.800 0.025 0.000 1.350 152 D HN 0.223 nan 8.370 nan 0.000 0.575 153 P HA 0.071 nan 4.420 nan 0.000 0.231 153 P C 0.593 177.891 177.300 -0.003 0.000 1.158 153 P CA 1.092 64.050 63.100 -0.237 0.000 0.763 153 P CB 0.074 31.538 31.700 -0.394 0.000 0.805 154 A N -0.956 121.948 122.820 0.141 0.000 2.195 154 A HA 0.466 4.786 4.320 -0.000 0.000 0.210 154 A C 1.720 179.412 177.584 0.179 0.000 1.165 154 A CA 0.809 52.994 52.037 0.247 0.000 0.806 154 A CB -0.864 18.368 19.000 0.387 0.000 0.847 154 A HN 0.229 nan 8.150 nan 0.000 0.482 155 G N -2.250 106.646 108.800 0.160 0.000 2.157 155 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.239 155 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.239 155 G C 0.027 175.063 174.900 0.226 0.000 0.982 155 G CA 0.255 45.428 45.100 0.121 0.000 0.650 155 G HN 0.892 nan 8.290 nan 0.000 0.527 156 Y N 0.965 121.371 120.300 0.176 0.000 2.307 156 Y HA 0.640 5.190 4.550 -0.000 0.000 0.324 156 Y C 0.044 176.134 175.900 0.316 0.000 1.238 156 Y CA -0.539 57.690 58.100 0.215 0.000 1.280 156 Y CB 0.743 39.316 38.460 0.189 0.000 1.248 156 Y HN 0.875 nan 8.280 nan 0.000 0.508 157 Y N 3.524 123.442 120.300 -0.636 0.000 2.604 157 Y HA 0.645 5.195 4.550 -0.000 0.000 0.331 157 Y C -2.315 173.281 175.900 -0.506 0.000 1.158 157 Y CA -1.363 56.546 58.100 -0.317 0.000 1.056 157 Y CB 0.619 39.055 38.460 -0.039 0.000 1.330 157 Y HN 0.745 nan 8.280 nan 0.000 0.457 158 V N 1.456 121.126 119.914 -0.406 0.000 3.282 158 V HA 0.892 5.012 4.120 -0.000 0.000 0.295 158 V C -0.573 175.281 176.094 -0.399 0.000 1.451 158 V CA -0.189 61.773 62.300 -0.563 0.000 1.062 158 V CB 2.133 33.601 31.823 -0.590 0.000 1.128 158 V HN 1.537 nan 8.190 nan 0.000 0.456 159 G N 1.302 109.737 108.800 -0.609 0.000 2.425 159 G HA2 0.648 4.608 3.960 -0.000 0.000 0.302 159 G HA3 0.648 4.608 3.960 -0.000 0.000 0.302 159 G C -1.795 172.686 174.900 -0.697 0.000 1.159 159 G CA -0.198 44.305 45.100 -0.994 0.000 0.865 159 G HN 0.613 nan 8.290 nan 0.000 0.515 160 Y N -0.602 119.480 120.300 -0.364 0.000 2.570 160 Y HA 0.384 4.934 4.550 -0.000 0.000 0.345 160 Y C 1.355 177.176 175.900 -0.132 0.000 1.014 160 Y CA -0.991 57.007 58.100 -0.169 0.000 1.063 160 Y CB 2.652 41.054 38.460 -0.096 0.000 1.272 160 Y HN 0.497 nan 8.280 nan 0.000 0.477 161 K N 1.210 121.668 120.400 0.096 0.000 2.137 161 K HA 0.453 4.773 4.320 -0.000 0.000 0.202 161 K C 0.017 176.644 176.600 0.045 0.000 1.052 161 K CA 1.001 57.312 56.287 0.040 0.000 0.961 161 K CB 0.333 32.853 32.500 0.034 0.000 0.741 161 K HN 0.599 nan 8.250 nan 0.000 0.452 162 A N 0.190 123.062 122.820 0.087 0.000 2.586 162 A HA 0.572 4.892 4.320 -0.000 0.000 0.291 162 A C -1.102 176.488 177.584 0.010 0.000 1.062 162 A CA -0.541 51.516 52.037 0.034 0.000 0.666 162 A CB 1.916 20.926 19.000 0.016 0.000 1.281 162 A HN -0.056 nan 8.150 nan 0.000 0.421 163 T N -1.302 113.195 114.554 -0.094 0.000 2.749 163 T HA 0.799 5.149 4.350 -0.000 0.000 0.310 163 T C -1.453 173.157 174.700 -0.151 0.000 1.496 163 T CA 0.465 62.424 62.100 -0.236 0.000 1.006 163 T CB 1.394 69.815 68.868 -0.745 0.000 1.457 163 T HN 2.457 nan 8.240 nan 0.000 0.497 164 A N 1.222 123.959 122.820 -0.140 0.000 2.556 164 A HA 0.903 5.223 4.320 -0.000 0.000 0.294 164 A C -0.896 176.645 177.584 -0.073 0.000 1.091 164 A CA -0.611 51.381 52.037 -0.074 0.000 0.704 164 A CB 2.040 21.027 19.000 -0.022 0.000 1.300 164 A HN 0.849 nan 8.150 nan 0.000 0.406 165 T N -0.249 114.276 114.554 -0.048 0.000 2.982 165 T HA 0.790 5.140 4.350 -0.000 0.000 0.321 165 T C -0.081 174.607 174.700 -0.021 0.000 1.229 165 T CA 0.227 62.309 62.100 -0.030 0.000 1.044 165 T CB 1.641 70.484 68.868 -0.041 0.000 1.184 165 T HN 2.518 nan 8.240 nan 0.000 0.477 166 G N 2.880 111.678 108.800 -0.002 0.000 2.334 166 G HA2 0.153 4.113 3.960 -0.000 0.000 0.315 166 G HA3 0.153 4.113 3.960 -0.000 0.000 0.315 166 G C -2.685 172.221 174.900 0.010 0.000 1.284 166 G CA -0.638 44.458 45.100 -0.007 0.000 0.985 166 G HN 0.488 nan 8.290 nan 0.000 0.504 167 P HA -0.000 nan 4.420 nan 0.000 0.216 167 P C 1.036 178.347 177.300 0.017 0.000 1.153 167 P CA 1.628 64.737 63.100 0.014 0.000 0.858 167 P CB 0.037 31.742 31.700 0.008 0.000 0.789 168 K N -0.342 120.069 120.400 0.017 0.000 2.814 168 K HA 0.089 4.409 4.320 -0.000 0.000 0.213 168 K C 1.545 178.158 176.600 0.023 0.000 1.113 168 K CA -0.205 56.094 56.287 0.021 0.000 1.145 168 K CB 0.060 32.575 32.500 0.025 0.000 0.948 168 K HN 0.056 nan 8.250 nan 0.000 0.464 169 Q N 1.447 121.259 119.800 0.020 0.000 2.096 169 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 169 Q C 1.807 177.821 176.000 0.023 0.000 0.982 169 Q CA 1.898 57.711 55.803 0.017 0.000 0.850 169 Q CB 0.254 29.003 28.738 0.018 0.000 0.901 169 Q HN 0.338 nan 8.270 nan 0.000 0.422 170 Q N 0.755 120.570 119.800 0.025 0.000 2.096 170 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 170 Q C 1.719 177.738 176.000 0.032 0.000 0.982 170 Q CA 2.291 58.111 55.803 0.027 0.000 0.850 170 Q CB -0.112 28.640 28.738 0.023 0.000 0.901 170 Q HN 0.435 nan 8.270 nan 0.000 0.422 171 E N -0.135 120.083 120.200 0.030 0.000 2.051 171 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 171 E C 1.949 178.575 176.600 0.044 0.000 0.991 171 E CA 1.580 58.000 56.400 0.033 0.000 0.799 171 E CB -0.269 29.447 29.700 0.028 0.000 0.748 171 E HN 0.468 nan 8.360 nan 0.000 0.449 172 I N 0.534 121.131 120.570 0.045 0.000 2.226 172 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 172 I C 2.139 178.292 176.117 0.059 0.000 1.100 172 I CA 1.280 62.613 61.300 0.055 0.000 1.374 172 I CB -0.614 37.413 38.000 0.045 0.000 1.057 172 I HN 0.113 nan 8.210 nan 0.000 0.413 173 T N 0.513 115.095 114.554 0.047 0.000 2.652 173 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 173 T C 2.005 176.745 174.700 0.067 0.000 1.039 173 T CA 2.407 64.538 62.100 0.052 0.000 1.153 173 T CB -0.605 68.290 68.868 0.045 0.000 0.863 173 T HN 0.564 nan 8.240 nan 0.000 0.428 174 T N 1.531 116.121 114.554 0.061 0.000 2.833 174 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 174 T C 1.903 176.655 174.700 0.086 0.000 1.054 174 T CA 1.286 63.425 62.100 0.065 0.000 1.135 174 T CB -0.510 68.388 68.868 0.050 0.000 0.869 174 T HN 0.301 nan 8.240 nan 0.000 0.466 175 N N 1.859 120.616 118.700 0.094 0.000 2.043 175 N HA -0.072 4.668 4.740 -0.000 0.000 0.193 175 N C 1.945 177.564 175.510 0.182 0.000 1.037 175 N CA 1.482 54.613 53.050 0.135 0.000 0.851 175 N CB -0.476 38.091 38.487 0.134 0.000 1.027 175 N HN 0.468 nan 8.380 nan 0.000 0.422 176 L N 0.943 122.254 121.223 0.146 0.000 2.046 176 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 176 L C 2.463 179.431 176.870 0.164 0.000 1.077 176 L CA 1.171 56.095 54.840 0.139 0.000 0.747 176 L CB -0.475 41.640 42.059 0.092 0.000 0.896 176 L HN 0.229 nan 8.230 nan 0.000 0.432 177 E N 0.331 120.606 120.200 0.125 0.000 2.058 177 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 177 E C 1.929 178.597 176.600 0.114 0.000 0.997 177 E CA 1.697 58.161 56.400 0.107 0.000 0.801 177 E CB -0.231 29.518 29.700 0.081 0.000 0.746 177 E HN 0.570 nan 8.360 nan 0.000 0.450 178 N N -0.110 118.663 118.700 0.123 0.000 2.104 178 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 178 N C 1.239 176.828 175.510 0.130 0.000 1.024 178 N CA 0.292 53.409 53.050 0.110 0.000 0.853 178 N CB -0.189 38.362 38.487 0.108 0.000 1.008 178 N HN 0.202 nan 8.380 nan 0.000 0.424 187 E N 2.291 122.143 120.200 -0.580 0.000 2.058 187 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 187 E C 2.013 178.549 176.600 -0.107 0.000 0.997 187 E CA 2.132 58.227 56.400 -0.509 0.000 0.801 187 E CB -0.118 29.165 29.700 -0.696 0.000 0.746 187 E HN -0.075 nan 8.360 nan 0.000 0.450 188 K N 0.203 120.555 120.400 -0.081 0.000 2.148 188 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 188 K C 2.093 178.758 176.600 0.109 0.000 1.050 188 K CA 0.563 56.862 56.287 0.021 0.000 0.942 188 K CB -0.346 32.162 32.500 0.013 0.000 0.724 188 K HN 0.085 nan 8.250 nan 0.000 0.446 189 V N 0.939 120.921 119.914 0.114 0.000 2.427 189 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 189 V C 2.405 178.618 176.094 0.199 0.000 1.051 189 V CA 1.122 63.501 62.300 0.133 0.000 1.048 189 V CB -0.311 31.573 31.823 0.102 0.000 0.666 189 V HN -0.055 nan 8.190 nan 0.000 0.456 190 V N -0.057 119.986 119.914 0.214 0.000 2.407 190 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 190 V C 2.371 178.570 176.094 0.174 0.000 1.055 190 V CA 1.949 64.374 62.300 0.208 0.000 1.049 190 V CB -0.616 31.371 31.823 0.275 0.000 0.662 190 V HN 0.613 nan 8.190 nan 0.000 0.455 191 E N -0.560 119.734 120.200 0.156 0.000 2.072 191 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 191 E C 2.010 178.708 176.600 0.162 0.000 0.985 191 E CA 1.398 57.874 56.400 0.127 0.000 0.801 191 E CB -0.220 29.534 29.700 0.090 0.000 0.750 191 E HN 0.623 nan 8.360 nan 0.000 0.452 192 F N 1.740 121.733 119.950 0.072 0.000 2.102 192 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 192 F C 2.146 178.016 175.800 0.117 0.000 1.105 192 F CA 1.487 59.546 58.000 0.099 0.000 1.239 192 F CB -0.555 38.451 39.000 0.011 0.000 0.991 192 F HN -0.043 nan 8.300 nan 0.000 0.474 193 A N 1.222 124.285 122.820 0.405 0.000 1.859 193 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 193 A C 2.358 180.011 177.584 0.114 0.000 1.198 193 A CA 2.415 54.606 52.037 0.257 0.000 0.629 193 A CB -1.429 17.683 19.000 0.188 0.000 0.830 193 A HN 0.520 nan 8.150 nan 0.000 0.446 194 I N -0.727 119.900 120.570 0.094 0.000 2.286 194 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 194 I C 2.618 178.784 176.117 0.082 0.000 1.115 194 I CA 1.713 63.059 61.300 0.076 0.000 1.392 194 I CB -0.802 37.243 38.000 0.075 0.000 1.065 194 I HN 0.288 nan 8.210 nan 0.000 0.418 195 T N -0.538 114.027 114.554 0.018 0.000 2.652 195 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 195 T C 1.823 176.424 174.700 -0.165 0.000 1.039 195 T CA 1.442 63.496 62.100 -0.078 0.000 1.153 195 T CB -0.423 68.359 68.868 -0.143 0.000 0.863 195 T HN 0.414 nan 8.240 nan 0.000 0.428 196 H N -0.146 118.767 119.070 -0.261 0.000 2.495 196 H HA 0.088 4.643 4.556 -0.000 0.000 0.287 196 H C 2.246 177.538 175.328 -0.060 0.000 1.033 196 H CA 1.208 57.125 56.048 -0.220 0.000 1.307 196 H CB -0.134 29.407 29.762 -0.370 0.000 1.401 196 H HN 0.316 nan 8.280 nan 0.000 0.555 197 M N 0.623 120.286 119.600 0.104 0.000 2.175 197 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 197 M C 1.886 178.309 176.300 0.206 0.000 1.063 197 M CA 1.339 56.734 55.300 0.158 0.000 1.119 197 M CB -0.102 32.594 32.600 0.160 0.000 1.377 197 M HN 0.076 nan 8.290 nan 0.000 0.415 198 I N 0.192 120.867 120.570 0.174 0.000 2.202 198 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 198 I C 1.751 177.839 176.117 -0.049 0.000 1.091 198 I CA 1.182 62.504 61.300 0.037 0.000 1.368 198 I CB -0.804 37.190 38.000 -0.010 0.000 1.058 198 I HN 0.267 nan 8.210 nan 0.000 0.410 199 D N 1.390 121.743 120.400 -0.079 0.000 2.116 199 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 199 D C 2.216 178.487 176.300 -0.049 0.000 0.998 199 D CA 1.814 55.753 54.000 -0.101 0.000 0.836 199 D CB -0.336 40.352 40.800 -0.187 0.000 0.951 199 D HN 0.368 nan 8.370 nan 0.000 0.449 200 A N 0.324 123.138 122.820 -0.011 0.000 1.930 200 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 200 A C 2.266 179.860 177.584 0.016 0.000 1.175 200 A CA 0.801 52.849 52.037 0.018 0.000 0.627 200 A CB -0.517 18.513 19.000 0.051 0.000 0.815 200 A HN 0.223 nan 8.150 nan 0.000 0.443 201 L N -1.164 120.073 121.223 0.023 0.000 2.567 201 L HA 0.180 4.520 4.340 -0.000 0.000 0.225 201 L C 1.565 178.410 176.870 -0.042 0.000 1.119 201 L CA 0.439 55.288 54.840 0.015 0.000 0.871 201 L CB -0.433 41.670 42.059 0.074 0.000 1.036 201 L HN 0.555 nan 8.230 nan 0.000 0.459 202 G N 1.456 110.217 108.800 -0.065 0.000 2.305 202 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.287 202 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.287 202 G C 0.096 174.908 174.900 -0.146 0.000 1.036 202 G CA 0.660 45.706 45.100 -0.091 0.000 0.887 202 G HN 0.334 nan 8.290 nan 0.000 0.505 203 T N -0.843 113.565 114.554 -0.244 0.000 2.903 203 T HA 0.565 4.915 4.350 -0.000 0.000 0.299 203 T C -0.508 173.802 174.700 -0.649 0.000 1.093 203 T CA -0.616 61.243 62.100 -0.402 0.000 1.002 203 T CB 2.383 70.986 68.868 -0.441 0.000 1.127 203 T HN 0.251 nan 8.240 nan 0.000 0.488 204 E N 0.765 120.643 120.200 -0.537 0.000 2.283 204 E HA 0.673 5.023 4.350 -0.000 0.000 0.271 204 E C -1.459 174.788 176.600 -0.588 0.000 1.031 204 E CA -0.442 55.689 56.400 -0.448 0.000 0.868 204 E CB 0.643 30.222 29.700 -0.202 0.000 1.094 204 E HN 0.445 nan 8.360 nan 0.000 0.401 205 F N 1.040 120.985 119.950 -0.009 0.000 2.551 205 F HA 0.383 4.910 4.527 -0.000 0.000 0.316 205 F C 0.485 176.285 175.800 -0.000 0.000 1.089 205 F CA -0.946 57.052 58.000 -0.004 0.000 0.915 205 F CB 1.897 40.897 39.000 -0.001 0.000 1.186 205 F HN 0.448 nan 8.300 nan 0.000 0.456 206 S N 1.252 117.081 115.700 0.214 0.000 2.738 206 S HA 0.304 4.774 4.470 -0.000 0.000 0.284 206 S C 0.891 175.555 174.600 0.106 0.000 1.146 206 S CA -0.704 57.567 58.200 0.118 0.000 0.997 206 S CB 1.326 64.574 63.200 0.079 0.000 1.081 206 S HN 0.816 nan 8.310 nan 0.000 0.553 207 K N 0.191 120.631 120.400 0.067 0.000 2.442 207 K HA 0.027 4.347 4.320 -0.000 0.000 0.198 207 K C 0.310 176.930 176.600 0.033 0.000 1.042 207 K CA 0.975 57.291 56.287 0.047 0.000 0.958 207 K CB -0.473 32.050 32.500 0.038 0.000 0.766 207 K HN 0.440 nan 8.250 nan 0.000 0.474 208 N N 1.014 119.738 118.700 0.040 0.000 2.230 208 N HA 0.009 4.749 4.740 -0.000 0.000 0.202 208 N C -0.173 175.356 175.510 0.032 0.000 1.119 208 N CA 0.254 53.322 53.050 0.029 0.000 0.851 208 N CB 0.781 39.286 38.487 0.029 0.000 0.990 208 N HN 0.248 nan 8.380 nan 0.000 0.497 209 D N 0.036 120.464 120.400 0.048 0.000 2.379 209 D HA 0.200 4.840 4.640 -0.000 0.000 0.208 209 D C 0.656 176.900 176.300 -0.093 0.000 1.065 209 D CA 0.244 54.279 54.000 0.059 0.000 0.848 209 D CB 1.318 42.270 40.800 0.252 0.000 0.949 209 D HN 0.176 nan 8.370 nan 0.000 0.509 210 L N -0.094 121.053 121.223 -0.126 0.000 2.271 210 L HA 0.546 4.886 4.340 -0.000 0.000 0.265 210 L C -0.283 176.525 176.870 -0.103 0.000 1.013 210 L CA -0.835 53.881 54.840 -0.206 0.000 0.820 210 L CB 2.374 44.282 42.059 -0.251 0.000 1.352 210 L HN -0.248 nan 8.230 nan 0.000 0.443 211 E N 0.302 120.441 120.200 -0.102 0.000 2.311 211 E HA 0.521 4.871 4.350 -0.000 0.000 0.281 211 E C -2.085 174.482 176.600 -0.056 0.000 0.905 211 E CA -0.442 55.923 56.400 -0.058 0.000 0.778 211 E CB 2.418 32.093 29.700 -0.042 0.000 1.240 211 E HN 0.268 nan 8.360 nan 0.000 0.410 212 V N 2.486 122.374 119.914 -0.043 0.000 2.656 212 V HA 0.831 4.951 4.120 -0.000 0.000 0.307 212 V C 0.247 176.279 176.094 -0.104 0.000 1.051 212 V CA -0.498 61.774 62.300 -0.047 0.000 0.893 212 V CB 1.894 33.711 31.823 -0.010 0.000 0.999 212 V HN 0.714 nan 8.190 nan 0.000 0.426 213 G N 2.296 111.020 108.800 -0.126 0.000 2.566 213 G HA2 0.691 4.651 3.960 -0.000 0.000 0.311 213 G HA3 0.691 4.651 3.960 -0.000 0.000 0.311 213 G C -1.482 173.152 174.900 -0.444 0.000 1.322 213 G CA -0.562 44.356 45.100 -0.302 0.000 0.969 213 G HN 0.571 nan 8.290 nan 0.000 0.490 214 V N 0.607 119.893 119.914 -1.046 0.000 2.735 214 V HA 0.824 4.944 4.120 -0.000 0.000 0.310 214 V C 0.080 175.545 176.094 -1.048 0.000 1.061 214 V CA -0.849 60.852 62.300 -0.998 0.000 0.913 214 V CB 1.790 32.770 31.823 -1.404 0.000 1.005 214 V HN 1.166 nan 8.190 nan 0.000 0.428 215 A N 2.771 125.361 122.820 -0.383 0.000 2.318 215 A HA 0.932 5.252 4.320 -0.000 0.000 0.317 215 A C -0.060 177.471 177.584 -0.088 0.000 1.159 215 A CA -0.229 51.753 52.037 -0.092 0.000 0.799 215 A CB 1.451 20.556 19.000 0.176 0.000 1.194 215 A HN 1.042 nan 8.150 nan 0.000 0.479 216 T N -0.901 113.637 114.554 -0.026 0.000 2.887 216 T HA 0.612 4.962 4.350 -0.000 0.000 0.292 216 T C -0.241 174.510 174.700 0.085 0.000 1.087 216 T CA -0.961 61.170 62.100 0.052 0.000 1.009 216 T CB 0.960 69.888 68.868 0.101 0.000 1.203 216 T HN 0.594 nan 8.240 nan 0.000 0.518 217 K N 1.923 122.377 120.400 0.089 0.000 2.440 217 K HA 0.149 4.469 4.320 -0.000 0.000 0.275 217 K C -0.064 176.588 176.600 0.087 0.000 1.082 217 K CA 0.998 57.334 56.287 0.082 0.000 1.135 217 K CB -1.286 31.260 32.500 0.076 0.000 0.864 217 K HN 0.724 nan 8.250 nan 0.000 0.479 221 F N 5.684 125.661 119.950 0.045 0.000 2.529 221 F HA 0.721 5.248 4.527 -0.000 0.000 0.320 221 F C -1.582 174.207 175.800 -0.018 0.000 1.118 221 F CA -0.519 57.419 58.000 -0.103 0.000 0.915 221 F CB 0.948 39.902 39.000 -0.077 0.000 1.161 221 F HN 0.442 nan 8.300 nan 0.000 0.445 222 F N 1.748 121.073 119.950 -1.042 0.000 2.662 222 F HA 0.793 5.320 4.527 -0.000 0.000 0.312 222 F C -0.971 174.303 175.800 -0.876 0.000 1.113 222 F CA -0.974 56.585 58.000 -0.736 0.000 0.951 222 F CB 1.167 39.912 39.000 -0.424 0.000 1.344 222 F HN 0.508 nan 8.300 nan 0.000 0.462 223 T N 0.129 114.522 114.554 -0.268 0.000 2.895 223 T HA 0.733 5.083 4.350 -0.000 0.000 0.283 223 T C -0.529 174.163 174.700 -0.013 0.000 1.014 223 T CA -0.821 61.152 62.100 -0.212 0.000 1.037 223 T CB 1.427 70.229 68.868 -0.109 0.000 1.006 223 T HN 0.789 nan 8.240 nan 0.000 0.468 224 L N 2.496 123.710 121.223 -0.015 0.000 2.439 224 L HA 0.500 4.840 4.340 -0.000 0.000 0.261 224 L C 1.170 178.060 176.870 0.033 0.000 1.153 224 L CA -0.934 53.942 54.840 0.059 0.000 0.808 224 L CB 1.214 43.332 42.059 0.098 0.000 1.126 224 L HN 0.988 nan 8.230 nan 0.000 0.460 225 S N 0.492 116.219 115.700 0.045 0.000 2.693 225 S HA 0.447 4.917 4.470 -0.000 0.000 0.276 225 S C 0.964 175.582 174.600 0.030 0.000 1.192 225 S CA -0.211 58.005 58.200 0.026 0.000 0.994 225 S CB 1.634 64.847 63.200 0.022 0.000 1.012 225 S HN 0.690 nan 8.310 nan 0.000 0.550 226 A N 0.932 123.764 122.820 0.020 0.000 1.917 226 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 226 A C 2.117 179.719 177.584 0.030 0.000 1.182 226 A CA 1.702 53.752 52.037 0.021 0.000 0.633 226 A CB -0.978 18.032 19.000 0.016 0.000 0.819 226 A HN 0.846 nan 8.150 nan 0.000 0.448 227 E N 0.238 120.457 120.200 0.030 0.000 2.106 227 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 227 E C 1.781 178.409 176.600 0.048 0.000 0.984 227 E CA 1.247 57.667 56.400 0.033 0.000 0.806 227 E CB -0.676 29.040 29.700 0.026 0.000 0.750 227 E HN 0.822 nan 8.360 nan 0.000 0.458 228 N N 0.485 119.224 118.700 0.065 0.000 2.166 228 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 228 N C 2.050 177.624 175.510 0.106 0.000 1.019 228 N CA 0.757 53.870 53.050 0.105 0.000 0.856 228 N CB -0.089 38.491 38.487 0.155 0.000 0.993 228 N HN 0.119 nan 8.380 nan 0.000 0.426 229 I N 0.922 121.542 120.570 0.084 0.000 2.233 229 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 229 I C 2.578 178.730 176.117 0.058 0.000 1.093 229 I CA 0.912 62.255 61.300 0.072 0.000 1.380 229 I CB -0.169 37.859 38.000 0.046 0.000 1.067 229 I HN 0.086 nan 8.210 nan 0.000 0.413 230 E N 1.627 121.856 120.200 0.048 0.000 2.097 230 E HA -0.325 4.025 4.350 -0.000 0.000 0.196 230 E C 1.987 178.609 176.600 0.037 0.000 1.000 230 E CA 1.922 58.346 56.400 0.041 0.000 0.804 230 E CB -0.245 29.475 29.700 0.033 0.000 0.740 230 E HN 0.474 nan 8.360 nan 0.000 0.454 231 E N -0.721 119.501 120.200 0.037 0.000 2.153 231 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 231 E C 2.041 178.656 176.600 0.024 0.000 0.988 231 E CA 0.926 57.341 56.400 0.025 0.000 0.811 231 E CB -0.013 29.701 29.700 0.024 0.000 0.746 231 E HN 0.032 nan 8.360 nan 0.000 0.466 232 R N -0.090 120.434 120.500 0.041 0.000 2.062 232 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 232 R C 2.219 178.545 176.300 0.043 0.000 1.128 232 R CA 0.742 56.868 56.100 0.043 0.000 0.960 232 R CB -0.592 29.752 30.300 0.073 0.000 0.855 232 R HN 0.178 nan 8.270 nan 0.000 0.432 233 L N -0.242 121.011 121.223 0.050 0.000 2.079 233 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 233 L C 2.185 179.077 176.870 0.036 0.000 1.081 233 L CA 1.394 56.266 54.840 0.054 0.000 0.752 233 L CB -0.798 41.299 42.059 0.064 0.000 0.896 233 L HN 0.007 nan 8.230 nan 0.000 0.433 234 V N -0.496 119.434 119.914 0.028 0.000 2.261 234 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 234 V C 2.693 178.795 176.094 0.012 0.000 1.047 234 V CA 1.638 63.948 62.300 0.017 0.000 1.015 234 V CB -1.053 30.778 31.823 0.013 0.000 0.642 234 V HN 0.511 nan 8.190 nan 0.000 0.446 235 A N 0.954 123.780 122.820 0.011 0.000 1.892 235 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 235 A C 2.109 179.699 177.584 0.011 0.000 1.188 235 A CA 2.481 54.521 52.037 0.006 0.000 0.631 235 A CB -0.755 18.245 19.000 -0.001 0.000 0.822 235 A HN 0.735 nan 8.150 nan 0.000 0.447 236 I N -1.998 118.582 120.570 0.018 0.000 2.454 236 I HA -0.005 4.165 4.170 -0.000 0.000 0.254 236 I C 2.281 178.403 176.117 0.007 0.000 1.156 236 I CA 1.551 62.860 61.300 0.016 0.000 1.433 236 I CB -0.738 37.277 38.000 0.024 0.000 1.082 236 I HN 0.157 nan 8.210 nan 0.000 0.432 237 A N 0.858 123.683 122.820 0.009 0.000 1.969 237 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 237 A C 1.897 179.481 177.584 -0.001 0.000 1.169 237 A CA 1.263 53.301 52.037 0.003 0.000 0.635 237 A CB -0.766 18.238 19.000 0.006 0.000 0.810 237 A HN 0.645 nan 8.150 nan 0.000 0.445 238 E N -0.733 119.468 120.200 0.001 0.000 2.303 238 E HA 0.084 4.434 4.350 -0.000 0.000 0.211 238 E C 0.848 177.448 176.600 0.000 0.000 1.223 238 E CA -0.050 56.350 56.400 0.000 0.000 1.344 238 E CB 0.091 29.791 29.700 0.000 0.000 1.299 238 E HN 0.750 nan 8.360 nan 0.000 0.441 239 Q N -0.253 119.546 119.800 -0.001 0.000 2.286 239 Q HA 0.034 4.374 4.340 -0.000 0.000 0.243 239 Q C 0.014 176.009 176.000 -0.007 0.000 0.752 239 Q CA -0.069 55.734 55.803 -0.001 0.000 0.950 239 Q CB 0.866 29.606 28.738 0.003 0.000 1.253 239 Q HN 0.147 nan 8.270 nan 0.000 0.492 240 D N 0.000 120.393 120.400 -0.012 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 240 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683