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 3hye_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 0.000 177.503 177.584 -0.136 0.000 1.274 6 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 6 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 7 G N -1.040 107.589 108.800 -0.285 0.000 2.708 7 G HA2 0.094 4.054 3.960 -0.000 0.000 0.210 7 G HA3 0.094 4.054 3.960 -0.000 0.000 0.210 7 G C 0.804 175.513 174.900 -0.318 0.000 1.141 7 G CA 1.262 46.196 45.100 -0.278 0.000 0.788 7 G HN 0.462 nan 8.290 nan 0.000 0.531 8 Y N 1.116 121.295 120.300 -0.202 0.000 2.490 8 Y HA 0.035 4.585 4.550 -0.000 0.000 0.281 8 Y C 2.008 177.845 175.900 -0.105 0.000 1.174 8 Y CA -0.347 57.574 58.100 -0.299 0.000 1.295 8 Y CB 0.131 38.490 38.460 -0.167 0.000 1.062 8 Y HN 0.380 nan 8.280 nan 0.000 0.522 9 D N -0.231 120.233 120.400 0.107 0.000 2.390 9 D HA -0.113 4.527 4.640 -0.000 0.000 0.235 9 D C 1.118 177.537 176.300 0.199 0.000 1.040 9 D CA 0.488 54.574 54.000 0.143 0.000 0.923 9 D CB -0.036 40.850 40.800 0.144 0.000 0.886 9 D HN 0.335 nan 8.370 nan 0.000 0.532 10 R N -0.978 119.633 120.500 0.185 0.000 2.476 10 R HA 0.189 4.529 4.340 -0.000 0.000 0.276 10 R C 1.180 177.740 176.300 0.434 0.000 0.941 10 R CA -0.139 56.124 56.100 0.270 0.000 1.088 10 R CB 0.275 30.677 30.300 0.170 0.000 1.216 10 R HN 0.423 nan 8.270 nan 0.000 0.533 11 H N 0.234 119.411 119.070 0.179 0.000 2.506 11 H HA 0.207 4.763 4.556 -0.000 0.000 0.289 11 H C 1.023 176.402 175.328 0.084 0.000 1.009 11 H CA 0.161 56.293 56.048 0.139 0.000 1.303 11 H CB 0.802 30.641 29.762 0.127 0.000 1.453 11 H HN 0.042 nan 8.280 nan 0.000 0.526 12 I N -0.606 120.085 120.570 0.201 0.000 3.023 12 I HA 0.392 4.562 4.170 -0.000 0.000 0.312 12 I C 0.914 177.069 176.117 0.063 0.000 1.056 12 I CA -1.005 60.357 61.300 0.103 0.000 1.033 12 I CB 1.997 40.041 38.000 0.074 0.000 1.233 12 I HN -0.070 nan 8.210 nan 0.000 0.462 13 T N -0.857 113.706 114.554 0.015 0.000 4.022 13 T HA 0.386 4.736 4.350 -0.000 0.000 0.347 13 T C 0.659 175.284 174.700 -0.125 0.000 1.227 13 T CA 0.823 62.893 62.100 -0.049 0.000 0.898 13 T CB 0.244 69.079 68.868 -0.053 0.000 2.033 13 T HN 0.951 nan 8.240 nan 0.000 0.525 14 E N -0.308 119.905 120.200 0.021 0.000 3.948 14 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 14 E C -0.825 175.789 176.600 0.024 0.000 1.198 14 E CA 1.860 58.267 56.400 0.011 0.000 2.232 14 E CB -1.087 28.610 29.700 -0.005 0.000 1.824 14 E HN 0.561 nan 8.360 nan 0.000 0.346 15 F N -1.421 118.543 119.950 0.024 0.000 2.641 15 F HA 0.245 4.772 4.527 -0.000 0.000 0.308 15 F C 0.839 176.652 175.800 0.021 0.000 1.105 15 F CA 0.074 58.075 58.000 0.002 0.000 0.964 15 F CB 1.665 40.664 39.000 -0.002 0.000 1.294 15 F HN 0.197 nan 8.300 nan 0.000 0.442 16 S N 0.781 116.618 115.700 0.227 0.000 2.433 16 S HA 0.130 4.600 4.470 -0.000 0.000 0.216 16 S C 1.312 175.991 174.600 0.132 0.000 1.031 16 S CA 0.292 58.598 58.200 0.176 0.000 0.931 16 S CB -0.084 63.222 63.200 0.177 0.000 0.875 16 S HN 0.631 nan 8.310 nan 0.000 0.553 17 K N 2.196 122.573 120.400 -0.039 0.000 2.361 17 K HA 0.144 4.464 4.320 -0.000 0.000 0.196 17 K C 0.932 177.530 176.600 -0.002 0.000 1.039 17 K CA 0.626 56.905 56.287 -0.013 0.000 1.001 17 K CB -0.148 32.344 32.500 -0.012 0.000 0.795 17 K HN 0.603 nan 8.250 nan 0.000 0.495 18 S N 1.216 116.914 115.700 -0.002 0.000 3.243 18 S HA -0.222 4.248 4.470 -0.000 0.000 0.266 18 S C 1.121 175.706 174.600 -0.024 0.000 0.540 18 S CA 0.422 58.583 58.200 -0.065 0.000 1.320 18 S CB -2.309 60.782 63.200 -0.182 0.000 0.710 18 S HN 0.530 nan 8.310 nan 0.000 0.316 19 G N 0.348 109.141 108.800 -0.012 0.000 2.481 19 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.328 19 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.328 19 G C 0.277 175.254 174.900 0.128 0.000 0.890 19 G CA 1.047 46.131 45.100 -0.026 0.000 0.833 19 G HN 0.824 nan 8.290 nan 0.000 0.509 20 R N -1.471 119.050 120.500 0.034 0.000 2.720 20 R HA 0.698 5.038 4.340 -0.000 0.000 0.272 20 R C 0.006 176.193 176.300 -0.188 0.000 0.991 20 R CA -0.955 55.056 56.100 -0.149 0.000 1.010 20 R CB 1.239 31.263 30.300 -0.460 0.000 1.141 20 R HN 0.126 nan 8.270 nan 0.000 0.494 21 L N 3.172 124.248 121.223 -0.245 0.000 2.408 21 L HA 0.262 4.602 4.340 -0.000 0.000 0.257 21 L C 0.104 176.817 176.870 -0.261 0.000 1.053 21 L CA -0.405 54.308 54.840 -0.211 0.000 0.922 21 L CB 0.570 42.539 42.059 -0.150 0.000 1.261 21 L HN 0.713 nan 8.230 nan 0.000 0.458 22 Y N 0.201 120.387 120.300 -0.191 0.000 2.151 22 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 22 Y C 2.503 178.018 175.900 -0.640 0.000 1.166 22 Y CA 1.417 59.221 58.100 -0.494 0.000 1.163 22 Y CB -0.074 38.077 38.460 -0.516 0.000 0.974 22 Y HN 0.551 nan 8.280 nan 0.000 0.511 23 Q N -0.324 119.389 119.800 -0.146 0.000 2.181 23 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 23 Q C 2.511 178.530 176.000 0.031 0.000 0.980 23 Q CA 1.441 57.231 55.803 -0.022 0.000 0.862 23 Q CB -0.724 28.044 28.738 0.050 0.000 0.905 23 Q HN 0.416 nan 8.270 nan 0.000 0.429 24 V N 0.923 120.850 119.914 0.021 0.000 2.453 24 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 24 V C 2.057 178.315 176.094 0.273 0.000 1.048 24 V CA 1.527 63.902 62.300 0.124 0.000 1.049 24 V CB -0.376 31.520 31.823 0.120 0.000 0.672 24 V HN 0.365 nan 8.190 nan 0.000 0.457 25 E N -0.565 119.716 120.200 0.135 0.000 2.047 25 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 25 E C 2.214 179.039 176.600 0.375 0.000 0.987 25 E CA 1.454 57.975 56.400 0.201 0.000 0.799 25 E CB -0.198 29.519 29.700 0.028 0.000 0.752 25 E HN 0.624 nan 8.360 nan 0.000 0.449 26 Y N 0.418 120.847 120.300 0.215 0.000 2.352 26 Y HA -0.050 4.500 4.550 -0.000 0.000 0.292 26 Y C 2.282 178.268 175.900 0.142 0.000 1.136 26 Y CA 0.470 58.668 58.100 0.163 0.000 1.227 26 Y CB -1.011 37.528 38.460 0.131 0.000 0.991 26 Y HN 0.040 nan 8.280 nan 0.000 0.545 27 A N -0.587 122.403 122.820 0.284 0.000 1.930 27 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 27 A C 2.034 179.685 177.584 0.112 0.000 1.175 27 A CA 1.005 53.126 52.037 0.140 0.000 0.627 27 A CB -1.206 17.828 19.000 0.056 0.000 0.815 27 A HN 0.332 nan 8.150 nan 0.000 0.443 28 F N 0.023 120.036 119.950 0.105 0.000 2.171 28 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 28 F C 2.289 178.138 175.800 0.081 0.000 1.090 28 F CA 1.875 59.925 58.000 0.083 0.000 1.293 28 F CB -0.050 38.995 39.000 0.075 0.000 1.013 28 F HN 0.046 nan 8.300 nan 0.000 0.486 29 K N 0.466 121.047 120.400 0.301 0.000 2.063 29 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 29 K C 2.147 178.819 176.600 0.120 0.000 1.048 29 K CA 1.265 57.665 56.287 0.188 0.000 0.928 29 K CB -0.877 31.722 32.500 0.165 0.000 0.713 29 K HN 0.169 nan 8.250 nan 0.000 0.442 30 A N 0.096 122.981 122.820 0.108 0.000 2.024 30 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 30 A C 2.122 179.734 177.584 0.045 0.000 1.164 30 A CA 2.342 54.417 52.037 0.063 0.000 0.643 30 A CB -1.260 17.771 19.000 0.053 0.000 0.806 30 A HN 0.565 nan 8.150 nan 0.000 0.451 31 T N -2.079 112.503 114.554 0.047 0.000 2.881 31 T HA -0.125 4.225 4.350 -0.000 0.000 0.270 31 T C 1.327 176.039 174.700 0.021 0.000 1.068 31 T CA 1.588 63.702 62.100 0.025 0.000 1.131 31 T CB -0.467 68.412 68.868 0.018 0.000 0.871 31 T HN 0.389 nan 8.240 nan 0.000 0.479 32 N N 1.002 119.724 118.700 0.036 0.000 2.336 32 N HA 0.065 4.804 4.740 -0.000 0.000 0.189 32 N C 1.211 176.721 175.510 0.001 0.000 1.113 32 N CA 0.087 53.147 53.050 0.016 0.000 0.858 32 N CB -0.262 38.245 38.487 0.034 0.000 0.970 32 N HN 0.619 nan 8.380 nan 0.000 0.471 33 Q N 0.994 120.799 119.800 0.009 0.000 2.442 33 Q HA -0.045 4.295 4.340 -0.000 0.000 0.185 33 Q C -0.319 175.676 176.000 -0.009 0.000 0.869 33 Q CA 0.638 56.446 55.803 0.007 0.000 1.064 33 Q CB -0.811 27.939 28.738 0.020 0.000 1.087 33 Q HN 0.318 nan 8.270 nan 0.000 0.532 34 N N -0.562 118.101 118.700 -0.062 0.000 3.262 34 N HA 0.040 4.780 4.740 -0.000 0.000 0.168 34 N C -1.448 174.024 175.510 -0.062 0.000 1.135 34 N CA -0.266 52.758 53.050 -0.044 0.000 2.492 34 N CB 0.379 38.852 38.487 -0.023 0.000 1.319 34 N HN 0.019 nan 8.380 nan 0.000 0.744 35 I N 1.123 121.627 120.570 -0.110 0.000 2.562 35 I HA 0.460 4.630 4.170 -0.000 0.000 0.301 35 I C -0.228 175.836 176.117 -0.089 0.000 1.003 35 I CA -0.518 60.705 61.300 -0.128 0.000 1.127 35 I CB 1.571 39.408 38.000 -0.271 0.000 1.304 35 I HN 0.133 nan 8.210 nan 0.000 0.446 36 N N 3.157 121.823 118.700 -0.058 0.000 2.272 36 N HA 0.582 5.322 4.740 -0.000 0.000 0.305 36 N C -0.804 174.676 175.510 -0.050 0.000 1.103 36 N CA -0.317 52.712 53.050 -0.036 0.000 0.791 36 N CB 2.623 41.112 38.487 0.004 0.000 1.356 36 N HN 0.687 nan 8.380 nan 0.000 0.486 37 S N 0.244 115.917 115.700 -0.046 0.000 2.618 37 S HA 0.840 5.310 4.470 -0.000 0.000 0.277 37 S C -1.035 173.541 174.600 -0.040 0.000 1.138 37 S CA -0.770 57.401 58.200 -0.049 0.000 0.844 37 S CB 1.837 65.006 63.200 -0.051 0.000 1.127 37 S HN 0.476 nan 8.310 nan 0.000 0.474 38 L N -1.599 119.603 121.223 -0.035 0.000 2.540 38 L HA 1.075 5.415 4.340 -0.000 0.000 0.256 38 L C -0.990 175.867 176.870 -0.022 0.000 1.001 38 L CA -0.907 53.916 54.840 -0.029 0.000 0.843 38 L CB 1.298 43.358 42.059 0.001 0.000 1.436 38 L HN 1.237 nan 8.230 nan 0.000 0.410 39 A N 1.286 124.089 122.820 -0.028 0.000 2.449 39 A HA 0.956 5.276 4.320 -0.000 0.000 0.302 39 A C -0.887 176.689 177.584 -0.012 0.000 1.048 39 A CA -0.100 51.928 52.037 -0.015 0.000 0.708 39 A CB 1.885 20.871 19.000 -0.024 0.000 1.274 39 A HN 2.010 nan 8.150 nan 0.000 0.410 40 V N -0.806 119.102 119.914 -0.010 0.000 3.078 40 V HA 0.779 4.899 4.120 -0.000 0.000 0.311 40 V C -0.670 175.395 176.094 -0.049 0.000 1.138 40 V CA -1.202 61.068 62.300 -0.050 0.000 1.007 40 V CB 1.858 33.619 31.823 -0.103 0.000 1.045 40 V HN 0.916 nan 8.190 nan 0.000 0.432 41 R N 1.425 121.882 120.500 -0.073 0.000 2.407 41 R HA 0.709 5.049 4.340 -0.000 0.000 0.303 41 R C 0.470 176.726 176.300 -0.074 0.000 0.981 41 R CA -0.036 56.038 56.100 -0.044 0.000 0.905 41 R CB 2.014 32.300 30.300 -0.023 0.000 1.099 41 R HN 1.119 nan 8.270 nan 0.000 0.459 42 G N 0.864 109.647 108.800 -0.028 0.000 2.543 42 G HA2 0.047 4.007 3.960 -0.000 0.000 0.267 42 G HA3 0.047 4.007 3.960 -0.000 0.000 0.267 42 G C 0.324 175.220 174.900 -0.006 0.000 1.406 42 G CA -0.371 44.715 45.100 -0.023 0.000 1.048 42 G HN 0.519 nan 8.290 nan 0.000 0.548 43 K N -0.845 119.563 120.400 0.014 0.000 2.167 43 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 43 K C 0.288 176.911 176.600 0.038 0.000 1.052 43 K CA 1.564 57.863 56.287 0.020 0.000 0.956 43 K CB 0.218 32.733 32.500 0.024 0.000 0.735 43 K HN 0.548 nan 8.250 nan 0.000 0.451 44 D N -0.811 119.623 120.400 0.058 0.000 2.996 44 D HA 0.073 4.713 4.640 -0.000 0.000 0.343 44 D C -0.484 175.869 176.300 0.088 0.000 1.574 44 D CA -0.620 53.422 54.000 0.069 0.000 0.773 44 D CB -0.942 39.902 40.800 0.074 0.000 1.241 44 D HN 0.196 nan 8.370 nan 0.000 0.469 45 C N -1.823 117.525 119.300 0.080 0.000 3.332 45 C HA 0.953 5.413 4.460 -0.000 0.000 0.329 45 C C -0.892 174.127 174.990 0.049 0.000 1.434 45 C CA -0.493 58.571 59.018 0.076 0.000 1.314 45 C CB 1.589 29.410 27.740 0.136 0.000 1.664 45 C HN 0.149 nan 8.230 nan 0.000 0.457 46 T N 1.213 115.783 114.554 0.027 0.000 2.991 46 T HA 0.647 4.997 4.350 -0.000 0.000 0.303 46 T C -0.872 173.831 174.700 0.005 0.000 1.015 46 T CA -0.313 61.805 62.100 0.029 0.000 1.007 46 T CB 1.562 70.466 68.868 0.060 0.000 1.034 46 T HN 0.846 nan 8.240 nan 0.000 0.446 47 V N 3.421 123.341 119.914 0.011 0.000 2.628 47 V HA 0.806 4.926 4.120 -0.000 0.000 0.306 47 V C -0.284 175.820 176.094 0.017 0.000 1.045 47 V CA -0.872 61.428 62.300 0.001 0.000 0.905 47 V CB 1.893 33.738 31.823 0.037 0.000 0.997 47 V HN 0.812 nan 8.190 nan 0.000 0.436 48 V N 2.786 122.707 119.914 0.012 0.000 2.577 48 V HA 0.676 4.796 4.120 -0.000 0.000 0.303 48 V C -0.888 175.202 176.094 -0.006 0.000 1.042 48 V CA -0.607 61.703 62.300 0.017 0.000 0.872 48 V CB 1.737 33.589 31.823 0.048 0.000 0.998 48 V HN 0.567 nan 8.190 nan 0.000 0.423 49 I N 3.475 124.034 120.570 -0.019 0.000 2.460 49 I HA 0.801 4.971 4.170 -0.000 0.000 0.298 49 I C 0.200 176.276 176.117 -0.069 0.000 0.989 49 I CA -0.129 61.140 61.300 -0.052 0.000 1.173 49 I CB 1.778 39.743 38.000 -0.058 0.000 1.338 49 I HN 0.964 nan 8.210 nan 0.000 0.456 50 S N 5.009 120.650 115.700 -0.099 0.000 2.566 50 S HA 0.376 4.846 4.470 -0.000 0.000 0.273 50 S C -0.915 173.603 174.600 -0.136 0.000 1.157 50 S CA -0.660 57.483 58.200 -0.095 0.000 0.938 50 S CB 1.172 64.345 63.200 -0.046 0.000 1.087 50 S HN 0.575 nan 8.310 nan 0.000 0.474 51 Q N 2.441 122.156 119.800 -0.141 0.000 2.395 51 Q HA 0.206 4.546 4.340 -0.000 0.000 0.271 51 Q C -0.409 175.546 176.000 -0.074 0.000 1.026 51 Q CA 0.396 56.120 55.803 -0.132 0.000 0.900 51 Q CB 0.578 29.292 28.738 -0.040 0.000 1.266 51 Q HN 0.489 nan 8.270 nan 0.000 0.430 52 K N 2.212 122.587 120.400 -0.041 0.000 2.413 52 K HA 0.309 4.629 4.320 -0.000 0.000 0.257 52 K C -1.325 175.292 176.600 0.029 0.000 0.946 52 K CA -0.509 55.781 56.287 0.005 0.000 0.823 52 K CB 0.837 33.340 32.500 0.005 0.000 1.109 52 K HN 0.341 nan 8.250 nan 0.000 0.427 53 K N 3.546 123.967 120.400 0.037 0.000 2.559 53 K HA 0.289 4.609 4.320 -0.000 0.000 0.249 53 K C -1.235 175.394 176.600 0.049 0.000 0.958 53 K CA -0.817 55.494 56.287 0.041 0.000 0.901 53 K CB 2.114 34.630 32.500 0.027 0.000 1.124 53 K HN 0.234 nan 8.250 nan 0.000 0.437 54 V N 4.973 124.913 119.914 0.043 0.000 2.257 54 V HA 0.122 4.242 4.120 -0.000 0.000 0.269 54 V C -0.919 175.194 176.094 0.032 0.000 1.040 54 V CA -1.130 61.193 62.300 0.040 0.000 0.813 54 V CB 0.465 32.308 31.823 0.033 0.000 1.065 54 V HN 0.747 nan 8.190 nan 0.000 0.457 55 P HA -0.076 nan 4.420 nan 0.000 0.212 55 P C 0.443 177.754 177.300 0.020 0.000 1.180 55 P CA 0.658 63.772 63.100 0.024 0.000 0.902 55 P CB 0.283 31.997 31.700 0.023 0.000 0.778 56 D N 0.470 120.882 120.400 0.020 0.000 2.493 56 D HA -0.026 4.614 4.640 -0.000 0.000 0.240 56 D C 1.083 177.391 176.300 0.014 0.000 1.142 56 D CA 0.273 54.282 54.000 0.016 0.000 0.872 56 D CB 0.887 41.696 40.800 0.016 0.000 1.173 56 D HN 0.058 nan 8.370 nan 0.000 0.467 57 K N 2.988 123.395 120.400 0.012 0.000 2.366 57 K HA 0.017 4.337 4.320 -0.000 0.000 0.198 57 K C 1.614 178.219 176.600 0.009 0.000 1.044 57 K CA 0.389 56.682 56.287 0.010 0.000 0.973 57 K CB 0.284 32.789 32.500 0.009 0.000 0.767 57 K HN 0.469 nan 8.250 nan 0.000 0.475 58 L N 1.204 122.432 121.223 0.008 0.000 2.599 58 L HA 0.060 4.400 4.340 -0.000 0.000 0.230 58 L C 0.712 177.586 176.870 0.006 0.000 1.141 58 L CA 0.062 54.906 54.840 0.007 0.000 0.877 58 L CB -0.140 41.922 42.059 0.006 0.000 1.009 58 L HN 0.086 nan 8.230 nan 0.000 0.447 59 L N -0.023 121.205 121.223 0.008 0.000 2.399 59 L HA 0.152 4.492 4.340 -0.000 0.000 0.266 59 L C 0.225 177.098 176.870 0.005 0.000 1.114 59 L CA -0.341 54.503 54.840 0.007 0.000 0.804 59 L CB 0.746 42.812 42.059 0.012 0.000 1.146 59 L HN -0.097 nan 8.230 nan 0.000 0.451 60 D N 3.137 123.538 120.400 0.001 0.000 2.441 60 D HA 0.184 4.824 4.640 -0.000 0.000 0.221 60 D C -1.728 174.570 176.300 -0.003 0.000 1.156 60 D CA -2.125 51.874 54.000 -0.001 0.000 0.896 60 D CB 1.386 42.183 40.800 -0.005 0.000 1.028 60 D HN 0.140 nan 8.370 nan 0.000 0.509 61 P HA -0.216 nan 4.420 nan 0.000 0.218 61 P C 1.304 178.600 177.300 -0.007 0.000 1.150 61 P CA 1.791 64.892 63.100 0.003 0.000 0.841 61 P CB 0.028 31.733 31.700 0.007 0.000 0.784 62 T N -4.800 109.748 114.554 -0.010 0.000 2.962 62 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 62 T C 1.489 176.169 174.700 -0.033 0.000 1.088 62 T CA 1.678 63.767 62.100 -0.018 0.000 1.127 62 T CB -1.421 67.439 68.868 -0.013 0.000 0.883 62 T HN 0.240 nan 8.240 nan 0.000 0.493 63 T N -0.763 113.770 114.554 -0.034 0.000 3.122 63 T HA 0.380 4.730 4.350 -0.000 0.000 0.250 63 T C 0.309 174.964 174.700 -0.075 0.000 1.067 63 T CA -0.484 61.585 62.100 -0.051 0.000 0.966 63 T CB -0.205 68.641 68.868 -0.037 0.000 1.002 63 T HN 0.201 nan 8.240 nan 0.000 0.542 64 V N 2.200 122.078 119.914 -0.060 0.000 2.304 64 V HA 0.664 4.784 4.120 -0.000 0.000 0.269 64 V C -0.051 175.994 176.094 -0.082 0.000 1.036 64 V CA -0.419 61.844 62.300 -0.062 0.000 0.840 64 V CB 0.458 32.286 31.823 0.008 0.000 1.036 64 V HN 0.497 nan 8.190 nan 0.000 0.466 65 S N 3.506 119.076 115.700 -0.216 0.000 2.556 65 S HA 0.681 5.151 4.470 -0.000 0.000 0.271 65 S C -0.884 173.427 174.600 -0.480 0.000 1.135 65 S CA -0.349 57.708 58.200 -0.238 0.000 0.858 65 S CB 1.533 64.561 63.200 -0.287 0.000 1.114 65 S HN 0.520 nan 8.310 nan 0.000 0.468 66 Y N 1.988 122.142 120.300 -0.244 0.000 2.707 66 Y HA 0.528 5.078 4.550 -0.000 0.000 0.249 66 Y C -0.041 175.754 175.900 -0.175 0.000 1.166 66 Y CA -0.208 57.795 58.100 -0.161 0.000 1.184 66 Y CB 0.602 39.050 38.460 -0.020 0.000 1.240 66 Y HN 0.429 nan 8.280 nan 0.000 0.547 67 I N 0.398 120.797 120.570 -0.285 0.000 2.493 67 I HA 0.390 4.560 4.170 -0.000 0.000 0.298 67 I C -1.071 174.819 176.117 -0.378 0.000 0.998 67 I CA -0.711 60.520 61.300 -0.116 0.000 1.137 67 I CB 1.733 39.738 38.000 0.009 0.000 1.310 67 I HN -0.146 nan 8.210 nan 0.000 0.445 68 F N 3.164 123.124 119.950 0.016 0.000 2.576 68 F HA 0.377 4.904 4.527 -0.000 0.000 0.313 68 F C -0.319 175.475 175.800 -0.010 0.000 1.078 68 F CA -0.739 57.266 58.000 0.007 0.000 0.921 68 F CB 1.635 40.613 39.000 -0.036 0.000 1.232 68 F HN 0.263 nan 8.300 nan 0.000 0.459 69 C N 4.493 123.944 119.300 0.251 0.000 2.200 69 C HA 0.316 4.776 4.460 -0.000 0.000 0.328 69 C C 1.848 176.899 174.990 0.103 0.000 1.148 69 C CA -0.558 58.568 59.018 0.180 0.000 1.624 69 C CB -1.181 26.714 27.740 0.258 0.000 2.167 69 C HN 0.655 nan 8.230 nan 0.000 0.484 70 I N 2.323 122.897 120.570 0.007 0.000 2.277 70 I HA -0.009 4.161 4.170 -0.000 0.000 0.243 70 I C 1.483 177.608 176.117 0.014 0.000 1.094 70 I CA 1.356 62.664 61.300 0.015 0.000 1.393 70 I CB -0.791 37.215 38.000 0.010 0.000 1.078 70 I HN 0.728 nan 8.210 nan 0.000 0.417 71 S N -0.646 115.058 115.700 0.007 0.000 2.705 71 S HA 0.425 4.895 4.470 -0.000 0.000 0.280 71 S C 0.562 175.203 174.600 0.068 0.000 1.174 71 S CA -0.743 57.473 58.200 0.027 0.000 0.823 71 S CB 2.413 65.610 63.200 -0.005 0.000 1.162 71 S HN 0.038 nan 8.310 nan 0.000 0.487 72 R N 0.726 121.272 120.500 0.077 0.000 2.139 72 R HA -0.081 4.259 4.340 -0.000 0.000 0.243 72 R C 1.928 178.310 176.300 0.137 0.000 1.145 72 R CA 2.932 59.096 56.100 0.108 0.000 0.976 72 R CB -1.198 29.153 30.300 0.086 0.000 0.866 72 R HN 0.906 nan 8.270 nan 0.000 0.449 73 T N -2.962 111.649 114.554 0.095 0.000 2.990 73 T HA 0.334 4.684 4.350 -0.000 0.000 0.249 73 T C 0.644 175.378 174.700 0.058 0.000 1.039 73 T CA -0.363 61.798 62.100 0.101 0.000 1.036 73 T CB 0.237 69.146 68.868 0.068 0.000 0.994 73 T HN -0.040 nan 8.240 nan 0.000 0.489 74 I N 2.540 123.092 120.570 -0.030 0.000 2.353 74 I HA 0.625 4.795 4.170 -0.000 0.000 0.293 74 I C 0.728 176.582 176.117 -0.439 0.000 0.992 74 I CA -0.790 60.427 61.300 -0.139 0.000 1.268 74 I CB 0.852 38.800 38.000 -0.088 0.000 1.387 74 I HN 0.294 nan 8.210 nan 0.000 0.478 75 G N 6.148 114.458 108.800 -0.816 0.000 2.448 75 G HA2 0.725 4.685 3.960 -0.000 0.000 0.324 75 G HA3 0.725 4.685 3.960 -0.000 0.000 0.324 75 G C -1.044 173.505 174.900 -0.584 0.000 1.203 75 G CA -0.631 43.486 45.100 -1.638 0.000 0.954 75 G HN 0.557 nan 8.290 nan 0.000 0.480 76 M N 2.715 122.095 119.600 -0.366 0.000 2.271 76 M HA 0.576 5.056 4.480 -0.000 0.000 0.285 76 M C -1.810 174.454 176.300 -0.061 0.000 1.059 76 M CA -0.864 54.282 55.300 -0.257 0.000 0.940 76 M CB 2.204 34.616 32.600 -0.313 0.000 1.636 76 M HN 0.500 nan 8.290 nan 0.000 0.460 77 V N 5.969 125.824 119.914 -0.098 0.000 2.513 77 V HA 0.759 4.879 4.120 -0.000 0.000 0.299 77 V C -1.309 174.787 176.094 0.002 0.000 1.035 77 V CA -0.327 61.992 62.300 0.032 0.000 0.889 77 V CB 2.044 33.875 31.823 0.013 0.000 0.988 77 V HN 0.752 nan 8.190 nan 0.000 0.440 78 V N 5.692 125.696 119.914 0.149 0.000 2.513 78 V HA 0.520 4.640 4.120 -0.000 0.000 0.299 78 V C -0.344 175.821 176.094 0.119 0.000 1.035 78 V CA -0.728 61.644 62.300 0.121 0.000 0.889 78 V CB 2.000 33.955 31.823 0.219 0.000 0.988 78 V HN 0.974 nan 8.190 nan 0.000 0.440 79 N N 2.752 121.471 118.700 0.031 0.000 2.511 79 N HA 0.744 5.484 4.740 -0.000 0.000 0.249 79 N C -0.011 175.503 175.510 0.007 0.000 0.971 79 N CA 0.227 53.267 53.050 -0.017 0.000 0.938 79 N CB 1.655 40.122 38.487 -0.032 0.000 1.131 79 N HN 1.145 nan 8.380 nan 0.000 0.505 80 G N 1.890 110.704 108.800 0.024 0.000 2.352 80 G HA2 0.061 4.021 3.960 -0.000 0.000 0.302 80 G HA3 0.061 4.021 3.960 -0.000 0.000 0.302 80 G C -3.193 171.796 174.900 0.148 0.000 1.370 80 G CA -1.043 44.090 45.100 0.054 0.000 0.918 80 G HN 0.176 nan 8.290 nan 0.000 0.610 81 P HA 0.118 nan 4.420 nan 0.000 0.263 81 P C 1.073 178.486 177.300 0.190 0.000 1.175 81 P CA -0.241 62.946 63.100 0.145 0.000 0.761 81 P CB 0.626 32.370 31.700 0.073 0.000 0.794 82 I N 7.221 127.912 120.570 0.202 0.000 2.286 82 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 82 I C -0.829 175.312 176.117 0.040 0.000 1.115 82 I CA 1.462 62.810 61.300 0.079 0.000 1.392 82 I CB -1.312 36.652 38.000 -0.061 0.000 1.065 82 I HN 0.436 nan 8.210 nan 0.000 0.418 83 P HA -0.145 nan 4.420 nan 0.000 0.216 83 P C 0.992 178.285 177.300 -0.011 0.000 1.153 83 P CA 1.634 64.737 63.100 0.004 0.000 0.848 83 P CB -0.086 31.615 31.700 0.001 0.000 0.787 84 D N -0.159 120.239 120.400 -0.002 0.000 2.183 84 D HA -0.022 4.618 4.640 -0.000 0.000 0.203 84 D C 2.168 178.445 176.300 -0.038 0.000 0.969 84 D CA 1.241 55.227 54.000 -0.024 0.000 0.842 84 D CB -0.706 40.086 40.800 -0.014 0.000 0.957 84 D HN 0.095 nan 8.370 nan 0.000 0.484 85 A N 0.563 123.379 122.820 -0.006 0.000 1.930 85 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 85 A C 2.116 179.561 177.584 -0.232 0.000 1.175 85 A CA 1.057 53.067 52.037 -0.046 0.000 0.627 85 A CB -0.298 18.783 19.000 0.136 0.000 0.815 85 A HN 0.098 nan 8.150 nan 0.000 0.443 86 R N -0.750 119.675 120.500 -0.126 0.000 2.148 86 R HA -0.074 4.266 4.340 -0.000 0.000 0.223 86 R C 2.086 178.285 176.300 -0.168 0.000 1.088 86 R CA 1.231 57.233 56.100 -0.163 0.000 0.985 86 R CB -0.357 29.939 30.300 -0.007 0.000 0.880 86 R HN 0.792 nan 8.270 nan 0.000 0.451 87 N N 0.743 119.371 118.700 -0.119 0.000 2.106 87 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 87 N C 1.783 177.227 175.510 -0.109 0.000 1.029 87 N CA 1.312 54.306 53.050 -0.095 0.000 0.848 87 N CB -0.031 38.410 38.487 -0.078 0.000 1.007 87 N HN 0.164 nan 8.380 nan 0.000 0.423 88 A N 0.511 123.253 122.820 -0.130 0.000 1.902 88 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 88 A C 2.360 179.841 177.584 -0.173 0.000 1.181 88 A CA 1.763 53.733 52.037 -0.111 0.000 0.623 88 A CB -1.254 17.684 19.000 -0.103 0.000 0.818 88 A HN 0.515 nan 8.150 nan 0.000 0.443 89 A N -0.538 122.061 122.820 -0.368 0.000 1.877 89 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 89 A C 2.137 179.597 177.584 -0.206 0.000 1.186 89 A CA 1.761 53.528 52.037 -0.451 0.000 0.620 89 A CB -0.652 17.722 19.000 -1.043 0.000 0.822 89 A HN 0.647 nan 8.150 nan 0.000 0.443 90 L N -0.368 120.760 121.223 -0.158 0.000 1.994 90 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 90 L C 2.415 179.252 176.870 -0.055 0.000 1.071 90 L CA 2.507 57.300 54.840 -0.078 0.000 0.745 90 L CB -0.700 41.324 42.059 -0.059 0.000 0.892 90 L HN 0.381 nan 8.230 nan 0.000 0.431 91 R N 0.171 120.639 120.500 -0.053 0.000 2.091 91 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 91 R C 2.145 178.426 176.300 -0.031 0.000 1.136 91 R CA 1.848 57.931 56.100 -0.029 0.000 0.959 91 R CB -1.094 29.200 30.300 -0.010 0.000 0.856 91 R HN 0.505 nan 8.270 nan 0.000 0.437 92 A N 0.471 123.271 122.820 -0.033 0.000 1.933 92 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 92 A C 2.013 179.573 177.584 -0.039 0.000 1.175 92 A CA 1.765 53.784 52.037 -0.030 0.000 0.628 92 A CB -0.392 18.640 19.000 0.053 0.000 0.814 92 A HN 0.403 nan 8.150 nan 0.000 0.444 93 K N -0.366 120.016 120.400 -0.030 0.000 2.057 93 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 93 K C 2.319 178.910 176.600 -0.015 0.000 1.050 93 K CA 1.024 57.301 56.287 -0.017 0.000 0.935 93 K CB -0.288 32.208 32.500 -0.006 0.000 0.715 93 K HN 0.431 nan 8.250 nan 0.000 0.439 94 A N 1.723 124.533 122.820 -0.017 0.000 1.898 94 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 94 A C 1.946 179.529 177.584 -0.002 0.000 1.181 94 A CA 1.358 53.387 52.037 -0.012 0.000 0.620 94 A CB -0.255 18.736 19.000 -0.015 0.000 0.819 94 A HN 0.155 nan 8.150 nan 0.000 0.442 95 E N 0.017 120.211 120.200 -0.010 0.000 2.110 95 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 95 E C 2.328 178.940 176.600 0.020 0.000 0.988 95 E CA 1.220 57.622 56.400 0.003 0.000 0.804 95 E CB -0.541 29.135 29.700 -0.040 0.000 0.745 95 E HN 0.579 nan 8.360 nan 0.000 0.458 96 A N 1.435 124.239 122.820 -0.026 0.000 1.930 96 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 96 A C 2.399 180.007 177.584 0.040 0.000 1.175 96 A CA 1.902 53.916 52.037 -0.039 0.000 0.627 96 A CB -0.440 18.517 19.000 -0.070 0.000 0.815 96 A HN 0.266 nan 8.150 nan 0.000 0.443 97 A N -0.368 122.475 122.820 0.038 0.000 1.872 97 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 97 A C 2.045 179.682 177.584 0.088 0.000 1.187 97 A CA 1.645 53.714 52.037 0.052 0.000 0.614 97 A CB -0.558 18.452 19.000 0.017 0.000 0.826 97 A HN 0.645 nan 8.150 nan 0.000 0.442 98 E N -1.193 119.053 120.200 0.077 0.000 2.085 98 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 98 E C 1.782 178.453 176.600 0.119 0.000 0.994 98 E CA 1.444 57.897 56.400 0.089 0.000 0.801 98 E CB -0.290 29.443 29.700 0.055 0.000 0.743 98 E HN 0.551 nan 8.360 nan 0.000 0.453 99 F N 1.660 121.610 119.950 -0.001 0.000 2.095 99 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 99 F C 2.513 178.288 175.800 -0.042 0.000 1.104 99 F CA 2.052 60.069 58.000 0.028 0.000 1.232 99 F CB -0.264 38.727 39.000 -0.015 0.000 0.987 99 F HN -0.036 nan 8.300 nan 0.000 0.475 100 R N -0.422 120.231 120.500 0.255 0.000 2.081 100 R HA -0.249 4.091 4.340 -0.000 0.000 0.235 100 R C 2.169 178.485 176.300 0.027 0.000 1.131 100 R CA 2.099 58.279 56.100 0.134 0.000 0.960 100 R CB -1.634 28.746 30.300 0.132 0.000 0.856 100 R HN 0.500 nan 8.270 nan 0.000 0.436 101 Y N 0.815 121.067 120.300 -0.079 0.000 2.181 101 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 101 Y C 1.501 177.270 175.900 -0.219 0.000 1.146 101 Y CA 2.019 60.049 58.100 -0.117 0.000 1.164 101 Y CB 0.033 38.434 38.460 -0.100 0.000 0.982 101 Y HN 0.059 nan 8.280 nan 0.000 0.515 102 K N -1.524 118.589 120.400 -0.479 0.000 2.098 102 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 102 K C 1.159 177.211 176.600 -0.912 0.000 1.051 102 K CA 1.383 57.175 56.287 -0.825 0.000 0.957 102 K CB -0.171 31.711 32.500 -1.031 0.000 0.738 102 K HN 0.302 nan 8.250 nan 0.000 0.447 103 Y N -0.577 119.458 120.300 -0.440 0.000 2.458 103 Y HA 0.248 4.798 4.550 -0.000 0.000 0.256 103 Y C 1.387 177.204 175.900 -0.137 0.000 1.159 103 Y CA 0.050 57.911 58.100 -0.398 0.000 1.261 103 Y CB 0.705 38.668 38.460 -0.829 0.000 1.119 103 Y HN 0.230 nan 8.280 nan 0.000 0.524 104 G N -0.028 108.744 108.800 -0.045 0.000 2.184 104 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.264 104 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.264 104 G C -0.076 174.964 174.900 0.234 0.000 0.975 104 G CA 0.651 45.799 45.100 0.079 0.000 0.642 104 G HN 0.556 nan 8.290 nan 0.000 0.536 105 Y N -1.393 118.992 120.300 0.141 0.000 2.644 105 Y HA 0.728 5.278 4.550 -0.000 0.000 0.338 105 Y C -0.605 175.462 175.900 0.278 0.000 1.119 105 Y CA -1.700 56.506 58.100 0.176 0.000 1.060 105 Y CB 0.627 39.180 38.460 0.155 0.000 1.294 105 Y HN -0.039 nan 8.280 nan 0.000 0.472 106 D N 2.561 123.122 120.400 0.268 0.000 2.390 106 D HA 0.089 4.729 4.640 -0.000 0.000 0.249 106 D C -0.257 176.000 176.300 -0.072 0.000 1.144 106 D CA 0.250 54.313 54.000 0.105 0.000 0.880 106 D CB 1.139 42.000 40.800 0.101 0.000 1.182 106 D HN 0.771 nan 8.370 nan 0.000 0.451 107 M N 3.543 122.926 119.600 -0.361 0.000 2.269 107 M HA 0.126 4.606 4.480 -0.000 0.000 0.350 107 M C -2.346 173.633 176.300 -0.534 0.000 1.429 107 M CA -0.724 53.954 55.300 -1.038 0.000 1.063 107 M CB 0.625 32.552 32.600 -1.121 0.000 1.841 107 M HN 0.001 nan 8.290 nan 0.000 0.455 108 P HA 0.075 nan 4.420 nan 0.000 0.274 108 P C 0.143 177.246 177.300 -0.328 0.000 1.231 108 P CA -0.521 62.428 63.100 -0.252 0.000 0.790 108 P CB 0.784 32.388 31.700 -0.159 0.000 0.951 109 C N 2.460 121.626 119.300 -0.224 0.000 2.398 109 C HA -0.183 4.276 4.460 -0.000 0.000 0.276 109 C C 2.271 177.024 174.990 -0.394 0.000 1.222 109 C CA 2.025 60.913 59.018 -0.216 0.000 1.746 109 C CB -1.600 26.141 27.740 0.002 0.000 2.039 109 C HN 0.718 nan 8.230 nan 0.000 0.470 110 D N 0.387 120.436 120.400 -0.585 0.000 2.178 110 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 110 D C 2.086 178.051 176.300 -0.559 0.000 0.980 110 D CA 1.686 55.121 54.000 -0.941 0.000 0.842 110 D CB -0.768 39.286 40.800 -1.244 0.000 0.948 110 D HN 0.456 nan 8.370 nan 0.000 0.472 111 V N 0.991 120.630 119.914 -0.459 0.000 2.358 111 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 111 V C 2.644 178.446 176.094 -0.486 0.000 1.047 111 V CA 1.178 63.233 62.300 -0.408 0.000 1.035 111 V CB -0.663 30.930 31.823 -0.383 0.000 0.658 111 V HN 0.142 nan 8.190 nan 0.000 0.452 112 L N 1.129 122.012 121.223 -0.567 0.000 2.079 112 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 112 L C 2.412 178.819 176.870 -0.772 0.000 1.081 112 L CA 2.339 56.801 54.840 -0.630 0.000 0.752 112 L CB -0.956 40.686 42.059 -0.695 0.000 0.896 112 L HN 0.210 nan 8.230 nan 0.000 0.433 113 A N -0.298 122.029 122.820 -0.823 0.000 1.858 113 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 113 A C 2.471 179.603 177.584 -0.753 0.000 1.190 113 A CA 2.054 53.676 52.037 -0.692 0.000 0.617 113 A CB -0.720 18.126 19.000 -0.256 0.000 0.827 113 A HN 0.530 nan 8.150 nan 0.000 0.443 114 K N -0.667 119.144 120.400 -0.982 0.000 2.032 114 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 114 K C 2.297 178.577 176.600 -0.533 0.000 1.048 114 K CA 1.855 57.515 56.287 -1.045 0.000 0.927 114 K CB -0.178 31.934 32.500 -0.646 0.000 0.712 114 K HN 0.282 nan 8.250 nan 0.000 0.441 115 R N 0.661 120.916 120.500 -0.409 0.000 2.080 115 R HA -0.087 4.253 4.340 -0.000 0.000 0.236 115 R C 2.171 178.330 176.300 -0.236 0.000 1.137 115 R CA 2.031 57.972 56.100 -0.265 0.000 0.943 115 R CB -0.455 29.710 30.300 -0.224 0.000 0.846 115 R HN 0.249 nan 8.270 nan 0.000 0.431 116 M N 0.002 119.445 119.600 -0.262 0.000 2.159 116 M HA 0.021 4.501 4.480 -0.000 0.000 0.263 116 M C 2.246 178.467 176.300 -0.132 0.000 1.063 116 M CA 1.752 56.965 55.300 -0.145 0.000 1.110 116 M CB -1.241 31.329 32.600 -0.049 0.000 1.374 116 M HN 0.348 nan 8.290 nan 0.000 0.411 117 A N 0.722 123.430 122.820 -0.186 0.000 1.902 117 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 117 A C 2.038 179.539 177.584 -0.138 0.000 1.181 117 A CA 2.006 53.969 52.037 -0.123 0.000 0.623 117 A CB -1.125 17.779 19.000 -0.160 0.000 0.818 117 A HN 0.624 nan 8.150 nan 0.000 0.443 118 N N -0.578 118.017 118.700 -0.176 0.000 2.120 118 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 118 N C 1.500 176.878 175.510 -0.219 0.000 1.024 118 N CA 1.064 54.022 53.050 -0.153 0.000 0.852 118 N CB -0.180 38.227 38.487 -0.133 0.000 1.003 118 N HN 0.258 nan 8.380 nan 0.000 0.424 119 L N 0.988 122.060 121.223 -0.252 0.000 2.042 119 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 119 L C 2.297 178.653 176.870 -0.857 0.000 1.076 119 L CA 1.520 56.122 54.840 -0.396 0.000 0.749 119 L CB -0.930 41.004 42.059 -0.209 0.000 0.893 119 L HN 0.055 nan 8.230 nan 0.000 0.432 120 S N -1.219 114.152 115.700 -0.549 0.000 2.368 120 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 120 S C 1.851 176.221 174.600 -0.382 0.000 1.029 120 S CA 0.915 58.818 58.200 -0.494 0.000 0.988 120 S CB -0.252 62.867 63.200 -0.135 0.000 0.838 120 S HN 0.480 nan 8.310 nan 0.000 0.462 121 Q N 1.126 120.786 119.800 -0.234 0.000 2.152 121 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 121 Q C 1.952 177.855 176.000 -0.162 0.000 0.985 121 Q CA 1.477 57.203 55.803 -0.127 0.000 0.863 121 Q CB -0.449 28.247 28.738 -0.070 0.000 0.904 121 Q HN 0.585 nan 8.270 nan 0.000 0.422 122 I N 0.014 120.415 120.570 -0.282 0.000 2.315 122 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 122 I C 1.666 177.731 176.117 -0.087 0.000 1.117 122 I CA 0.852 62.037 61.300 -0.191 0.000 1.404 122 I CB -0.395 37.489 38.000 -0.194 0.000 1.071 122 I HN 0.141 nan 8.210 nan 0.000 0.419 123 Y N 0.168 120.430 120.300 -0.064 0.000 2.497 123 Y HA -0.111 4.439 4.550 -0.000 0.000 0.292 123 Y C 2.744 178.599 175.900 -0.074 0.000 1.137 123 Y CA 0.532 58.573 58.100 -0.098 0.000 1.285 123 Y CB -1.752 36.647 38.460 -0.103 0.000 0.991 123 Y HN 0.076 nan 8.280 nan 0.000 0.556 124 T N -0.655 113.919 114.554 0.034 0.000 2.985 124 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 124 T C 1.851 176.520 174.700 -0.052 0.000 1.076 124 T CA 1.374 63.468 62.100 -0.010 0.000 1.135 124 T CB 0.055 68.911 68.868 -0.019 0.000 0.890 124 T HN 0.419 nan 8.240 nan 0.000 0.480 125 Q N -0.321 119.460 119.800 -0.033 0.000 2.423 125 Q HA 0.182 4.522 4.340 -0.000 0.000 0.231 125 Q C 0.333 176.336 176.000 0.006 0.000 0.894 125 Q CA 0.011 55.792 55.803 -0.037 0.000 0.938 125 Q CB 0.609 29.337 28.738 -0.017 0.000 1.079 125 Q HN 0.225 nan 8.270 nan 0.000 0.552 126 R N 0.046 120.575 120.500 0.048 0.000 2.265 126 R HA 0.375 4.715 4.340 -0.000 0.000 0.319 126 R C 0.423 176.779 176.300 0.094 0.000 1.006 126 R CA 0.292 56.459 56.100 0.111 0.000 0.880 126 R CB 1.383 31.799 30.300 0.195 0.000 1.077 126 R HN 0.173 nan 8.270 nan 0.000 0.454 127 A N 3.434 126.326 122.820 0.119 0.000 1.972 127 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 127 A C 1.748 179.403 177.584 0.118 0.000 1.169 127 A CA 1.243 53.337 52.037 0.096 0.000 0.635 127 A CB -0.555 18.497 19.000 0.088 0.000 0.810 127 A HN 0.913 nan 8.150 nan 0.000 0.446 128 Y N -2.474 117.832 120.300 0.010 0.000 2.516 128 Y HA 0.348 4.898 4.550 -0.000 0.000 0.291 128 Y C 0.610 176.501 175.900 -0.015 0.000 1.131 128 Y CA -0.150 57.949 58.100 -0.003 0.000 1.281 128 Y CB -0.013 38.444 38.460 -0.004 0.000 1.013 128 Y HN 0.067 nan 8.280 nan 0.000 0.554 129 M N 3.467 122.723 119.600 -0.573 0.000 2.180 129 M HA 0.301 4.781 4.480 -0.000 0.000 0.350 129 M C -0.223 175.923 176.300 -0.256 0.000 1.125 129 M CA -0.633 54.323 55.300 -0.574 0.000 1.031 129 M CB 1.526 33.800 32.600 -0.543 0.000 1.623 129 M HN 0.391 nan 8.290 nan 0.000 0.451 130 R N 3.227 123.569 120.500 -0.263 0.000 2.500 130 R HA 0.754 5.093 4.340 -0.000 0.000 0.277 130 R C -2.768 173.454 176.300 -0.130 0.000 1.026 130 R CA -1.390 54.629 56.100 -0.135 0.000 1.058 130 R CB -0.016 30.220 30.300 -0.106 0.000 1.078 130 R HN 0.246 nan 8.270 nan 0.000 0.509 131 P HA 0.098 nan 4.420 nan 0.000 0.274 131 P C -0.846 176.454 177.300 0.000 0.000 1.246 131 P CA -0.416 62.734 63.100 0.083 0.000 0.795 131 P CB 0.553 32.295 31.700 0.071 0.000 1.006 132 L N 0.828 122.072 121.223 0.035 0.000 2.289 132 L HA 0.411 4.751 4.340 -0.000 0.000 0.285 132 L C 1.421 178.274 176.870 -0.028 0.000 1.049 132 L CA -0.417 54.413 54.840 -0.017 0.000 0.804 132 L CB 0.885 42.945 42.059 0.002 0.000 1.195 132 L HN 0.498 nan 8.230 nan 0.000 0.428 133 G N 3.538 112.323 108.800 -0.025 0.000 3.284 133 G HA2 0.378 4.338 3.960 -0.000 0.000 0.251 133 G HA3 0.378 4.338 3.960 -0.000 0.000 0.251 133 G C -0.117 174.761 174.900 -0.037 0.000 0.913 133 G CA 0.012 45.095 45.100 -0.029 0.000 1.947 133 G HN 0.402 nan 8.290 nan 0.000 0.635 134 V N -2.027 117.846 119.914 -0.068 0.000 3.159 134 V HA 0.705 4.825 4.120 -0.000 0.000 0.308 134 V C -0.687 175.353 176.094 -0.090 0.000 1.190 134 V CA -1.594 60.674 62.300 -0.052 0.000 1.037 134 V CB 2.256 34.068 31.823 -0.019 0.000 1.060 134 V HN 0.079 nan 8.190 nan 0.000 0.437 135 I N 2.636 123.170 120.570 -0.060 0.000 2.465 135 I HA 0.509 4.679 4.170 -0.000 0.000 0.291 135 I C -0.989 175.089 176.117 -0.065 0.000 1.014 135 I CA -0.548 60.723 61.300 -0.049 0.000 1.093 135 I CB 1.952 39.942 38.000 -0.017 0.000 1.267 135 I HN 0.503 nan 8.210 nan 0.000 0.431 136 L N 5.617 126.791 121.223 -0.082 0.000 2.313 136 L HA 0.509 4.849 4.340 -0.000 0.000 0.283 136 L C -0.302 176.378 176.870 -0.318 0.000 1.013 136 L CA -0.459 54.217 54.840 -0.273 0.000 0.816 136 L CB 1.749 43.601 42.059 -0.346 0.000 1.236 136 L HN 0.512 nan 8.230 nan 0.000 0.419 137 T N 2.788 117.107 114.554 -0.393 0.000 2.788 137 T HA 0.549 4.899 4.350 -0.000 0.000 0.296 137 T C -0.491 173.992 174.700 -0.361 0.000 1.009 137 T CA -0.280 61.680 62.100 -0.234 0.000 0.949 137 T CB 0.342 69.132 68.868 -0.130 0.000 0.946 137 T HN 0.099 nan 8.240 nan 0.000 0.453 138 F N 2.746 122.730 119.950 0.057 0.000 2.421 138 F HA 0.662 5.189 4.527 -0.000 0.000 0.337 138 F C 0.469 176.296 175.800 0.045 0.000 1.105 138 F CA -0.912 57.097 58.000 0.016 0.000 1.049 138 F CB 1.469 40.482 39.000 0.022 0.000 1.139 138 F HN 0.343 nan 8.300 nan 0.000 0.479 139 V N -0.110 119.884 119.914 0.134 0.000 3.007 139 V HA 0.979 5.099 4.120 -0.000 0.000 0.311 139 V C -0.678 175.459 176.094 0.071 0.000 1.120 139 V CA -0.670 61.696 62.300 0.111 0.000 0.980 139 V CB 1.453 33.329 31.823 0.088 0.000 1.033 139 V HN 0.997 nan 8.190 nan 0.000 0.429 140 S N 1.168 116.934 115.700 0.111 0.000 2.683 140 S HA 0.600 5.070 4.470 -0.000 0.000 0.264 140 S C -1.467 173.194 174.600 0.102 0.000 1.066 140 S CA -0.244 58.017 58.200 0.103 0.000 0.846 140 S CB 1.310 64.550 63.200 0.065 0.000 1.114 140 S HN 1.739 nan 8.310 nan 0.000 0.476 141 V N 2.000 121.969 119.914 0.090 0.000 2.250 141 V HA 0.405 4.525 4.120 -0.000 0.000 0.268 141 V C -0.184 175.954 176.094 0.072 0.000 1.043 141 V CA -0.353 61.995 62.300 0.081 0.000 0.814 141 V CB 0.055 31.924 31.823 0.077 0.000 1.072 141 V HN 0.933 nan 8.190 nan 0.000 0.451 142 D N 2.587 123.029 120.400 0.071 0.000 2.472 142 D HA -0.023 4.617 4.640 -0.000 0.000 0.237 142 D C 1.428 177.759 176.300 0.050 0.000 1.141 142 D CA 0.133 54.166 54.000 0.055 0.000 0.875 142 D CB 0.943 41.774 40.800 0.052 0.000 1.192 142 D HN 0.766 nan 8.370 nan 0.000 0.450 143 E N 3.725 123.952 120.200 0.046 0.000 2.482 143 E HA -0.089 4.261 4.350 -0.000 0.000 0.200 143 E C 1.497 178.111 176.600 0.024 0.000 1.147 143 E CA 0.001 56.424 56.400 0.038 0.000 0.912 143 E CB -0.443 29.281 29.700 0.041 0.000 0.938 143 E HN 0.589 nan 8.360 nan 0.000 0.519 144 L N 0.617 121.863 121.223 0.038 0.000 2.612 144 L HA -0.378 3.962 4.340 -0.000 0.000 0.217 144 L C 1.405 178.314 176.870 0.064 0.000 1.117 144 L CA 1.365 56.240 54.840 0.057 0.000 0.802 144 L CB -1.913 40.198 42.059 0.087 0.000 0.887 144 L HN 0.651 nan 8.230 nan 0.000 0.445 145 G N -1.457 107.379 108.800 0.060 0.000 2.642 145 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.231 145 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.231 145 G C -2.498 172.447 174.900 0.075 0.000 1.338 145 G CA -0.547 44.589 45.100 0.060 0.000 0.883 145 G HN 0.131 nan 8.290 nan 0.000 0.570 146 P HA 0.331 nan 4.420 nan 0.000 0.261 146 P C -0.350 177.004 177.300 0.090 0.000 1.173 146 P CA 0.836 63.978 63.100 0.070 0.000 0.760 146 P CB 0.674 32.402 31.700 0.047 0.000 0.783 147 S N 2.870 118.644 115.700 0.123 0.000 2.547 147 S HA 0.631 5.100 4.470 -0.000 0.000 0.281 147 S C -0.559 174.146 174.600 0.175 0.000 1.118 147 S CA -0.481 57.830 58.200 0.185 0.000 0.947 147 S CB 0.960 64.376 63.200 0.361 0.000 1.053 147 S HN 0.220 nan 8.310 nan 0.000 0.482 148 I N 2.918 123.517 120.570 0.048 0.000 2.478 148 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 148 I C -1.673 174.384 176.117 -0.101 0.000 1.042 148 I CA -0.488 60.853 61.300 0.068 0.000 1.067 148 I CB 1.415 39.443 38.000 0.048 0.000 1.233 148 I HN 0.574 nan 8.210 nan 0.000 0.431 149 Y N 4.964 125.438 120.300 0.290 0.000 2.406 149 Y HA 0.533 5.083 4.550 -0.000 0.000 0.340 149 Y C -0.285 175.871 175.900 0.425 0.000 0.975 149 Y CA -0.778 57.543 58.100 0.368 0.000 1.056 149 Y CB 2.329 40.975 38.460 0.311 0.000 1.210 149 Y HN 0.386 nan 8.280 nan 0.000 0.448 150 K N 1.755 122.495 120.400 0.566 0.000 2.371 150 K HA 0.719 5.039 4.320 -0.000 0.000 0.251 150 K C -1.084 175.786 176.600 0.450 0.000 0.934 150 K CA -0.597 55.937 56.287 0.411 0.000 0.798 150 K CB 1.589 34.228 32.500 0.231 0.000 1.204 150 K HN 0.734 nan 8.250 nan 0.000 0.427 151 T N -0.086 114.671 114.554 0.339 0.000 2.887 151 T HA 0.529 4.879 4.350 -0.000 0.000 0.288 151 T C -0.744 174.071 174.700 0.193 0.000 1.021 151 T CA -0.839 61.447 62.100 0.310 0.000 1.000 151 T CB 1.468 70.497 68.868 0.268 0.000 1.034 151 T HN 0.642 nan 8.240 nan 0.000 0.467 152 D N 0.967 121.483 120.400 0.193 0.000 2.553 152 D HA 0.513 5.153 4.640 -0.000 0.000 0.249 152 D C -2.340 173.882 176.300 -0.130 0.000 1.062 152 D CA -2.408 51.583 54.000 -0.016 0.000 1.085 152 D CB 0.353 41.210 40.800 0.094 0.000 1.350 152 D HN 0.222 nan 8.370 nan 0.000 0.575 153 P HA 0.079 nan 4.420 nan 0.000 0.231 153 P C 0.604 177.875 177.300 -0.048 0.000 1.158 153 P CA 1.103 64.037 63.100 -0.278 0.000 0.763 153 P CB 0.081 31.505 31.700 -0.460 0.000 0.805 154 A N -0.934 121.944 122.820 0.095 0.000 2.195 154 A HA 0.460 4.780 4.320 -0.000 0.000 0.210 154 A C 1.717 179.402 177.584 0.170 0.000 1.165 154 A CA 0.778 52.952 52.037 0.228 0.000 0.806 154 A CB -0.926 18.308 19.000 0.390 0.000 0.847 154 A HN 0.228 nan 8.150 nan 0.000 0.482 155 G N -2.180 106.707 108.800 0.145 0.000 2.157 155 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 155 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 155 G C 0.031 175.064 174.900 0.222 0.000 0.979 155 G CA 0.311 45.478 45.100 0.111 0.000 0.650 155 G HN 0.922 nan 8.290 nan 0.000 0.529 156 Y N 0.993 121.398 120.300 0.176 0.000 2.307 156 Y HA 0.641 5.191 4.550 -0.000 0.000 0.324 156 Y C 0.054 176.147 175.900 0.321 0.000 1.238 156 Y CA -0.654 57.578 58.100 0.219 0.000 1.280 156 Y CB 0.734 39.308 38.460 0.190 0.000 1.248 156 Y HN 0.856 nan 8.280 nan 0.000 0.508 157 Y N 3.476 123.406 120.300 -0.616 0.000 2.604 157 Y HA 0.679 5.229 4.550 -0.000 0.000 0.331 157 Y C -2.272 173.329 175.900 -0.499 0.000 1.158 157 Y CA -1.437 56.482 58.100 -0.303 0.000 1.056 157 Y CB 0.688 39.132 38.460 -0.027 0.000 1.330 157 Y HN 0.748 nan 8.280 nan 0.000 0.457 158 V N 1.093 120.765 119.914 -0.404 0.000 3.282 158 V HA 0.858 4.978 4.120 -0.000 0.000 0.295 158 V C -0.538 175.315 176.094 -0.401 0.000 1.451 158 V CA -0.198 61.769 62.300 -0.555 0.000 1.062 158 V CB 2.058 33.532 31.823 -0.582 0.000 1.128 158 V HN 1.552 nan 8.190 nan 0.000 0.456 159 G N 1.304 109.762 108.800 -0.570 0.000 2.425 159 G HA2 0.636 4.596 3.960 -0.000 0.000 0.302 159 G HA3 0.636 4.596 3.960 -0.000 0.000 0.302 159 G C -1.788 172.681 174.900 -0.718 0.000 1.159 159 G CA -0.165 44.380 45.100 -0.924 0.000 0.865 159 G HN 0.636 nan 8.290 nan 0.000 0.515 160 Y N -0.602 119.484 120.300 -0.357 0.000 2.545 160 Y HA 0.356 4.906 4.550 -0.000 0.000 0.348 160 Y C 1.281 177.098 175.900 -0.138 0.000 1.002 160 Y CA -0.971 57.028 58.100 -0.168 0.000 1.039 160 Y CB 2.754 41.154 38.460 -0.099 0.000 1.271 160 Y HN 0.517 nan 8.280 nan 0.000 0.467 161 K N 1.489 121.936 120.400 0.079 0.000 2.167 161 K HA 0.417 4.737 4.320 -0.000 0.000 0.203 161 K C 0.044 176.664 176.600 0.034 0.000 1.052 161 K CA 1.039 57.343 56.287 0.029 0.000 0.956 161 K CB 0.299 32.816 32.500 0.027 0.000 0.735 161 K HN 0.592 nan 8.250 nan 0.000 0.451 162 A N 0.157 123.024 122.820 0.078 0.000 2.597 162 A HA 0.547 4.867 4.320 -0.000 0.000 0.292 162 A C -1.098 176.494 177.584 0.013 0.000 1.057 162 A CA -0.576 51.477 52.037 0.027 0.000 0.674 162 A CB 1.863 20.864 19.000 0.002 0.000 1.278 162 A HN -0.060 nan 8.150 nan 0.000 0.416 163 T N -1.115 113.383 114.554 -0.093 0.000 2.749 163 T HA 0.829 5.179 4.350 -0.000 0.000 0.310 163 T C -1.433 173.173 174.700 -0.156 0.000 1.496 163 T CA 0.450 62.410 62.100 -0.233 0.000 1.006 163 T CB 1.465 69.888 68.868 -0.743 0.000 1.457 163 T HN 2.457 nan 8.240 nan 0.000 0.497 164 A N 1.261 123.993 122.820 -0.147 0.000 2.539 164 A HA 0.881 5.201 4.320 -0.000 0.000 0.296 164 A C -0.886 176.652 177.584 -0.078 0.000 1.073 164 A CA -0.605 51.384 52.037 -0.080 0.000 0.700 164 A CB 2.014 20.998 19.000 -0.027 0.000 1.296 164 A HN 0.832 nan 8.150 nan 0.000 0.405 165 T N -0.159 114.364 114.554 -0.051 0.000 2.956 165 T HA 0.819 5.169 4.350 -0.000 0.000 0.312 165 T C -0.041 174.647 174.700 -0.020 0.000 1.151 165 T CA 0.207 62.288 62.100 -0.032 0.000 1.024 165 T CB 1.688 70.531 68.868 -0.042 0.000 1.140 165 T HN 2.523 nan 8.240 nan 0.000 0.473 166 G N 2.699 111.499 108.800 -0.001 0.000 2.331 166 G HA2 0.137 4.097 3.960 -0.000 0.000 0.402 166 G HA3 0.137 4.097 3.960 -0.000 0.000 0.402 166 G C -2.681 172.226 174.900 0.011 0.000 1.275 166 G CA -0.631 44.466 45.100 -0.004 0.000 1.003 166 G HN 0.496 nan 8.290 nan 0.000 0.500 167 P HA -0.025 nan 4.420 nan 0.000 0.215 167 P C 1.104 178.414 177.300 0.016 0.000 1.157 167 P CA 1.748 64.856 63.100 0.014 0.000 0.874 167 P CB 0.033 31.738 31.700 0.008 0.000 0.790 168 K N -0.287 120.122 120.400 0.016 0.000 2.675 168 K HA 0.075 4.395 4.320 -0.000 0.000 0.213 168 K C 1.611 178.223 176.600 0.021 0.000 1.074 168 K CA -0.193 56.105 56.287 0.020 0.000 1.172 168 K CB 0.010 32.524 32.500 0.024 0.000 0.927 168 K HN 0.080 nan 8.250 nan 0.000 0.471 169 Q N 1.658 121.469 119.800 0.018 0.000 2.077 169 Q HA -0.282 4.058 4.340 -0.000 0.000 0.206 169 Q C 1.864 177.875 176.000 0.019 0.000 0.989 169 Q CA 1.969 57.781 55.803 0.014 0.000 0.853 169 Q CB 0.172 28.919 28.738 0.015 0.000 0.907 169 Q HN 0.333 nan 8.270 nan 0.000 0.418 170 Q N 0.684 120.497 119.800 0.021 0.000 2.061 170 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 170 Q C 1.752 177.769 176.000 0.029 0.000 0.984 170 Q CA 2.390 58.207 55.803 0.024 0.000 0.846 170 Q CB -0.178 28.572 28.738 0.020 0.000 0.902 170 Q HN 0.454 nan 8.270 nan 0.000 0.421 171 E N -0.211 120.006 120.200 0.028 0.000 2.077 171 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 171 E C 1.914 178.540 176.600 0.042 0.000 0.989 171 E CA 1.506 57.925 56.400 0.031 0.000 0.800 171 E CB -0.228 29.488 29.700 0.026 0.000 0.746 171 E HN 0.469 nan 8.360 nan 0.000 0.452 172 I N 0.530 121.125 120.570 0.042 0.000 2.252 172 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 172 I C 1.993 178.143 176.117 0.056 0.000 1.102 172 I CA 1.310 62.642 61.300 0.053 0.000 1.385 172 I CB -1.043 36.981 38.000 0.041 0.000 1.064 172 I HN 0.119 nan 8.210 nan 0.000 0.414 173 T N 1.060 115.640 114.554 0.043 0.000 2.652 173 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 173 T C 2.008 176.746 174.700 0.063 0.000 1.039 173 T CA 2.488 64.617 62.100 0.048 0.000 1.153 173 T CB -0.636 68.256 68.868 0.040 0.000 0.863 173 T HN 0.574 nan 8.240 nan 0.000 0.428 174 T N 1.465 116.054 114.554 0.058 0.000 2.788 174 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 174 T C 1.908 176.658 174.700 0.083 0.000 1.044 174 T CA 1.293 63.430 62.100 0.062 0.000 1.139 174 T CB -0.537 68.359 68.868 0.048 0.000 0.867 174 T HN 0.312 nan 8.240 nan 0.000 0.454 175 N N 1.760 120.515 118.700 0.091 0.000 2.025 175 N HA -0.084 4.656 4.740 -0.000 0.000 0.194 175 N C 1.994 177.610 175.510 0.178 0.000 1.044 175 N CA 1.587 54.716 53.050 0.132 0.000 0.851 175 N CB -0.455 38.110 38.487 0.130 0.000 1.036 175 N HN 0.458 nan 8.380 nan 0.000 0.422 176 L N 1.081 122.388 121.223 0.140 0.000 2.042 176 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 176 L C 2.489 179.453 176.870 0.157 0.000 1.076 176 L CA 1.264 56.181 54.840 0.128 0.000 0.749 176 L CB -0.486 41.621 42.059 0.080 0.000 0.893 176 L HN 0.253 nan 8.230 nan 0.000 0.432 177 E N 0.239 120.512 120.200 0.121 0.000 2.070 177 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 177 E C 1.923 178.593 176.600 0.117 0.000 1.004 177 E CA 1.781 58.245 56.400 0.107 0.000 0.805 177 E CB -0.265 29.483 29.700 0.080 0.000 0.744 177 E HN 0.579 nan 8.360 nan 0.000 0.451 178 N N -0.091 118.683 118.700 0.123 0.000 2.104 178 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 178 N C 1.258 176.849 175.510 0.134 0.000 1.024 178 N CA 0.328 53.445 53.050 0.112 0.000 0.853 178 N CB -0.218 38.334 38.487 0.109 0.000 1.008 178 N HN 0.207 nan 8.380 nan 0.000 0.424 187 E N 2.260 122.092 120.200 -0.613 0.000 2.070 187 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 187 E C 2.011 178.538 176.600 -0.122 0.000 1.004 187 E CA 2.411 58.489 56.400 -0.537 0.000 0.805 187 E CB -0.101 29.179 29.700 -0.700 0.000 0.744 187 E HN -0.080 nan 8.360 nan 0.000 0.451 188 K N 0.140 120.487 120.400 -0.089 0.000 2.148 188 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 188 K C 2.112 178.772 176.600 0.101 0.000 1.050 188 K CA 0.582 56.878 56.287 0.015 0.000 0.942 188 K CB -0.399 32.107 32.500 0.011 0.000 0.724 188 K HN 0.086 nan 8.250 nan 0.000 0.446 189 V N 0.917 120.891 119.914 0.100 0.000 2.358 189 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 189 V C 2.445 178.646 176.094 0.178 0.000 1.047 189 V CA 1.192 63.558 62.300 0.111 0.000 1.035 189 V CB -0.395 31.477 31.823 0.083 0.000 0.658 189 V HN -0.057 nan 8.190 nan 0.000 0.452 190 V N 0.007 120.040 119.914 0.197 0.000 2.343 190 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 190 V C 2.416 178.609 176.094 0.165 0.000 1.051 190 V CA 2.134 64.550 62.300 0.192 0.000 1.036 190 V CB -0.662 31.314 31.823 0.254 0.000 0.654 190 V HN 0.615 nan 8.190 nan 0.000 0.451 191 E N -0.597 119.691 120.200 0.148 0.000 2.077 191 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 191 E C 2.025 178.728 176.600 0.171 0.000 0.989 191 E CA 1.567 58.042 56.400 0.125 0.000 0.800 191 E CB -0.257 29.495 29.700 0.088 0.000 0.746 191 E HN 0.625 nan 8.360 nan 0.000 0.452 192 F N 1.718 121.709 119.950 0.067 0.000 2.095 192 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 192 F C 2.179 178.048 175.800 0.115 0.000 1.104 192 F CA 1.509 59.570 58.000 0.101 0.000 1.232 192 F CB -0.590 38.423 39.000 0.021 0.000 0.987 192 F HN -0.042 nan 8.300 nan 0.000 0.475 193 A N 1.191 124.275 122.820 0.440 0.000 1.873 193 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 193 A C 2.369 180.027 177.584 0.123 0.000 1.193 193 A CA 2.444 54.646 52.037 0.274 0.000 0.629 193 A CB -1.411 17.696 19.000 0.179 0.000 0.826 193 A HN 0.539 nan 8.150 nan 0.000 0.447 194 I N -0.871 119.755 120.570 0.093 0.000 2.226 194 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 194 I C 2.631 178.793 176.117 0.076 0.000 1.100 194 I CA 1.696 63.034 61.300 0.062 0.000 1.374 194 I CB -0.919 37.116 38.000 0.058 0.000 1.057 194 I HN 0.280 nan 8.210 nan 0.000 0.413 195 T N -0.376 114.191 114.554 0.022 0.000 2.607 195 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 195 T C 1.842 176.456 174.700 -0.144 0.000 1.049 195 T CA 1.517 63.575 62.100 -0.070 0.000 1.162 195 T CB -0.498 68.284 68.868 -0.144 0.000 0.863 195 T HN 0.402 nan 8.240 nan 0.000 0.424 196 H N -0.066 118.852 119.070 -0.253 0.000 2.491 196 H HA 0.030 4.586 4.556 -0.000 0.000 0.290 196 H C 2.287 177.582 175.328 -0.055 0.000 1.050 196 H CA 1.412 57.333 56.048 -0.211 0.000 1.309 196 H CB -0.177 29.371 29.762 -0.357 0.000 1.392 196 H HN 0.302 nan 8.280 nan 0.000 0.554 197 M N 0.789 120.453 119.600 0.107 0.000 2.099 197 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 197 M C 2.040 178.463 176.300 0.205 0.000 1.067 197 M CA 1.466 56.858 55.300 0.152 0.000 1.124 197 M CB -0.327 32.355 32.600 0.137 0.000 1.353 197 M HN 0.085 nan 8.290 nan 0.000 0.410 198 I N 0.335 121.028 120.570 0.206 0.000 2.142 198 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 198 I C 1.857 177.962 176.117 -0.019 0.000 1.078 198 I CA 1.476 62.829 61.300 0.089 0.000 1.343 198 I CB -0.939 37.088 38.000 0.045 0.000 1.046 198 I HN 0.312 nan 8.210 nan 0.000 0.405 199 D N 1.330 121.695 120.400 -0.058 0.000 2.106 199 D HA -0.211 4.429 4.640 -0.000 0.000 0.191 199 D C 2.225 178.501 176.300 -0.040 0.000 0.997 199 D CA 1.863 55.811 54.000 -0.087 0.000 0.834 199 D CB -0.399 40.297 40.800 -0.172 0.000 0.956 199 D HN 0.375 nan 8.370 nan 0.000 0.448 200 A N 0.333 123.151 122.820 -0.004 0.000 1.933 200 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 200 A C 2.288 179.884 177.584 0.020 0.000 1.175 200 A CA 0.947 52.997 52.037 0.022 0.000 0.628 200 A CB -0.596 18.436 19.000 0.054 0.000 0.814 200 A HN 0.241 nan 8.150 nan 0.000 0.444 201 L N -1.174 120.067 121.223 0.029 0.000 2.567 201 L HA 0.179 4.519 4.340 -0.000 0.000 0.225 201 L C 1.551 178.398 176.870 -0.039 0.000 1.119 201 L CA 0.402 55.253 54.840 0.017 0.000 0.871 201 L CB -0.365 41.739 42.059 0.074 0.000 1.036 201 L HN 0.564 nan 8.230 nan 0.000 0.459 202 G N 1.468 110.234 108.800 -0.058 0.000 2.305 202 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.287 202 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.287 202 G C 0.077 174.894 174.900 -0.139 0.000 1.036 202 G CA 0.672 45.722 45.100 -0.084 0.000 0.887 202 G HN 0.336 nan 8.290 nan 0.000 0.505 203 T N -0.953 113.464 114.554 -0.230 0.000 2.903 203 T HA 0.576 4.926 4.350 -0.000 0.000 0.299 203 T C -0.516 173.825 174.700 -0.600 0.000 1.093 203 T CA -0.666 61.201 62.100 -0.389 0.000 1.002 203 T CB 2.427 71.015 68.868 -0.466 0.000 1.127 203 T HN 0.251 nan 8.240 nan 0.000 0.488 204 E N 0.599 120.490 120.200 -0.514 0.000 2.248 204 E HA 0.678 5.028 4.350 -0.000 0.000 0.272 204 E C -1.487 174.762 176.600 -0.584 0.000 1.008 204 E CA -0.456 55.695 56.400 -0.414 0.000 0.856 204 E CB 0.662 30.248 29.700 -0.190 0.000 1.120 204 E HN 0.446 nan 8.360 nan 0.000 0.397 205 F N 1.009 120.954 119.950 -0.008 0.000 2.551 205 F HA 0.383 4.910 4.527 -0.000 0.000 0.316 205 F C 0.509 176.310 175.800 0.001 0.000 1.089 205 F CA -0.887 57.112 58.000 -0.003 0.000 0.915 205 F CB 1.900 40.900 39.000 0.000 0.000 1.186 205 F HN 0.461 nan 8.300 nan 0.000 0.456 206 S N 1.443 117.270 115.700 0.211 0.000 2.719 206 S HA 0.315 4.785 4.470 -0.000 0.000 0.285 206 S C 0.944 175.612 174.600 0.112 0.000 1.137 206 S CA -0.587 57.684 58.200 0.118 0.000 1.012 206 S CB 1.262 64.510 63.200 0.079 0.000 1.134 206 S HN 0.807 nan 8.310 nan 0.000 0.544 207 K N 0.212 120.655 120.400 0.070 0.000 2.365 207 K HA 0.045 4.365 4.320 -0.000 0.000 0.199 207 K C 0.355 176.978 176.600 0.038 0.000 1.045 207 K CA 0.960 57.277 56.287 0.050 0.000 0.962 207 K CB -0.485 32.039 32.500 0.039 0.000 0.759 207 K HN 0.464 nan 8.250 nan 0.000 0.469 208 N N 1.050 119.778 118.700 0.047 0.000 2.235 208 N HA 0.011 4.751 4.740 -0.000 0.000 0.209 208 N C -0.184 175.354 175.510 0.045 0.000 1.122 208 N CA 0.229 53.301 53.050 0.036 0.000 0.845 208 N CB 0.786 39.294 38.487 0.034 0.000 1.004 208 N HN 0.240 nan 8.380 nan 0.000 0.499 209 D N 0.103 120.545 120.400 0.070 0.000 2.389 209 D HA 0.203 4.843 4.640 -0.000 0.000 0.206 209 D C 0.691 176.969 176.300 -0.036 0.000 1.055 209 D CA 0.249 54.312 54.000 0.105 0.000 0.856 209 D CB 1.276 42.264 40.800 0.314 0.000 0.957 209 D HN 0.182 nan 8.370 nan 0.000 0.509 210 L N -0.102 121.063 121.223 -0.097 0.000 2.271 210 L HA 0.548 4.888 4.340 -0.000 0.000 0.265 210 L C -0.228 176.584 176.870 -0.096 0.000 1.013 210 L CA -0.821 53.903 54.840 -0.192 0.000 0.820 210 L CB 2.235 44.142 42.059 -0.253 0.000 1.352 210 L HN -0.250 nan 8.230 nan 0.000 0.443 211 E N 0.161 120.301 120.200 -0.101 0.000 2.311 211 E HA 0.546 4.896 4.350 -0.000 0.000 0.281 211 E C -2.083 174.480 176.600 -0.062 0.000 0.905 211 E CA -0.433 55.932 56.400 -0.058 0.000 0.778 211 E CB 2.506 32.185 29.700 -0.036 0.000 1.240 211 E HN 0.262 nan 8.360 nan 0.000 0.410 212 V N 2.199 122.080 119.914 -0.054 0.000 2.823 212 V HA 0.869 4.989 4.120 -0.000 0.000 0.312 212 V C 0.144 176.161 176.094 -0.129 0.000 1.072 212 V CA -0.459 61.801 62.300 -0.066 0.000 0.937 212 V CB 2.052 33.853 31.823 -0.036 0.000 1.013 212 V HN 0.725 nan 8.190 nan 0.000 0.430 213 G N 1.642 110.342 108.800 -0.167 0.000 2.591 213 G HA2 0.695 4.655 3.960 -0.000 0.000 0.306 213 G HA3 0.695 4.655 3.960 -0.000 0.000 0.306 213 G C -1.682 172.899 174.900 -0.532 0.000 1.334 213 G CA -0.555 44.319 45.100 -0.375 0.000 0.981 213 G HN 0.581 nan 8.290 nan 0.000 0.491 214 V N 0.527 119.749 119.914 -1.153 0.000 2.709 214 V HA 0.814 4.934 4.120 -0.000 0.000 0.308 214 V C 0.071 175.519 176.094 -1.077 0.000 1.062 214 V CA -0.851 60.809 62.300 -1.065 0.000 0.901 214 V CB 1.721 32.651 31.823 -1.488 0.000 1.003 214 V HN 1.202 nan 8.190 nan 0.000 0.425 215 A N 2.988 125.583 122.820 -0.375 0.000 2.318 215 A HA 0.945 5.265 4.320 -0.000 0.000 0.317 215 A C 0.006 177.552 177.584 -0.063 0.000 1.159 215 A CA -0.198 51.804 52.037 -0.059 0.000 0.799 215 A CB 1.388 20.507 19.000 0.198 0.000 1.194 215 A HN 1.043 nan 8.150 nan 0.000 0.479 216 T N -0.873 113.686 114.554 0.009 0.000 2.838 216 T HA 0.620 4.970 4.350 -0.000 0.000 0.292 216 T C -0.228 174.529 174.700 0.095 0.000 1.113 216 T CA -0.970 61.171 62.100 0.068 0.000 1.008 216 T CB 0.828 69.761 68.868 0.109 0.000 1.259 216 T HN 0.579 nan 8.240 nan 0.000 0.520 217 K N 1.785 122.241 120.400 0.094 0.000 2.466 217 K HA 0.185 4.505 4.320 -0.000 0.000 0.278 217 K C -0.106 176.547 176.600 0.089 0.000 1.048 217 K CA 0.875 57.213 56.287 0.085 0.000 1.088 217 K CB -1.167 31.379 32.500 0.077 0.000 0.884 217 K HN 0.714 nan 8.250 nan 0.000 0.478 221 F N 5.423 125.428 119.950 0.092 0.000 2.547 221 F HA 0.728 5.255 4.527 -0.000 0.000 0.316 221 F C -1.711 174.114 175.800 0.042 0.000 1.121 221 F CA -0.521 57.451 58.000 -0.046 0.000 0.911 221 F CB 1.031 39.999 39.000 -0.053 0.000 1.179 221 F HN 0.444 nan 8.300 nan 0.000 0.443 222 F N 1.693 121.033 119.950 -1.017 0.000 2.662 222 F HA 0.778 5.305 4.527 -0.000 0.000 0.312 222 F C -1.003 174.289 175.800 -0.847 0.000 1.113 222 F CA -0.961 56.618 58.000 -0.702 0.000 0.951 222 F CB 1.240 39.997 39.000 -0.405 0.000 1.344 222 F HN 0.530 nan 8.300 nan 0.000 0.462 223 T N 0.302 114.677 114.554 -0.299 0.000 2.895 223 T HA 0.727 5.077 4.350 -0.000 0.000 0.283 223 T C -0.459 174.219 174.700 -0.037 0.000 1.014 223 T CA -0.818 61.137 62.100 -0.242 0.000 1.037 223 T CB 1.416 70.218 68.868 -0.111 0.000 1.006 223 T HN 0.786 nan 8.240 nan 0.000 0.468 224 L N 2.417 123.618 121.223 -0.037 0.000 2.456 224 L HA 0.501 4.841 4.340 -0.000 0.000 0.257 224 L C 1.167 178.058 176.870 0.036 0.000 1.162 224 L CA -0.943 53.931 54.840 0.057 0.000 0.808 224 L CB 1.075 43.187 42.059 0.089 0.000 1.136 224 L HN 0.982 nan 8.230 nan 0.000 0.466 225 S N 0.179 115.911 115.700 0.052 0.000 2.713 225 S HA 0.473 4.943 4.470 -0.000 0.000 0.283 225 S C 0.909 175.529 174.600 0.033 0.000 1.161 225 S CA -0.224 57.995 58.200 0.032 0.000 0.999 225 S CB 1.637 64.855 63.200 0.030 0.000 1.039 225 S HN 0.683 nan 8.310 nan 0.000 0.548 226 A N 0.898 123.732 122.820 0.023 0.000 1.917 226 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 226 A C 2.100 179.703 177.584 0.032 0.000 1.182 226 A CA 1.703 53.754 52.037 0.024 0.000 0.633 226 A CB -0.980 18.031 19.000 0.019 0.000 0.819 226 A HN 0.841 nan 8.150 nan 0.000 0.448 227 E N 0.235 120.454 120.200 0.032 0.000 2.106 227 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 227 E C 1.759 178.389 176.600 0.049 0.000 0.984 227 E CA 1.250 57.672 56.400 0.035 0.000 0.806 227 E CB -0.690 29.027 29.700 0.028 0.000 0.750 227 E HN 0.824 nan 8.360 nan 0.000 0.458 228 N N 0.629 119.369 118.700 0.067 0.000 2.223 228 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 228 N C 1.982 177.553 175.510 0.101 0.000 1.016 228 N CA 0.672 53.785 53.050 0.104 0.000 0.863 228 N CB -0.006 38.575 38.487 0.156 0.000 0.983 228 N HN 0.128 nan 8.380 nan 0.000 0.429 229 I N 1.022 121.639 120.570 0.078 0.000 2.233 229 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 229 I C 2.547 178.697 176.117 0.054 0.000 1.093 229 I CA 1.104 62.443 61.300 0.065 0.000 1.380 229 I CB -0.536 37.489 38.000 0.041 0.000 1.067 229 I HN 0.129 nan 8.210 nan 0.000 0.413 230 E N 1.789 122.016 120.200 0.046 0.000 2.097 230 E HA -0.312 4.038 4.350 -0.000 0.000 0.196 230 E C 2.019 178.640 176.600 0.035 0.000 1.000 230 E CA 1.943 58.367 56.400 0.039 0.000 0.804 230 E CB -0.282 29.438 29.700 0.033 0.000 0.740 230 E HN 0.458 nan 8.360 nan 0.000 0.454 231 E N -0.760 119.461 120.200 0.035 0.000 2.160 231 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 231 E C 2.023 178.636 176.600 0.021 0.000 0.991 231 E CA 0.946 57.360 56.400 0.024 0.000 0.810 231 E CB -0.010 29.704 29.700 0.022 0.000 0.742 231 E HN 0.023 nan 8.360 nan 0.000 0.466 232 R N -0.158 120.364 120.500 0.036 0.000 2.062 232 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 232 R C 2.165 178.488 176.300 0.039 0.000 1.128 232 R CA 0.728 56.851 56.100 0.038 0.000 0.960 232 R CB -0.527 29.812 30.300 0.065 0.000 0.855 232 R HN 0.180 nan 8.270 nan 0.000 0.432 233 L N -0.235 121.015 121.223 0.046 0.000 2.083 233 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 233 L C 2.177 179.068 176.870 0.035 0.000 1.083 233 L CA 1.360 56.230 54.840 0.051 0.000 0.752 233 L CB -0.838 41.257 42.059 0.061 0.000 0.899 233 L HN -0.000 nan 8.230 nan 0.000 0.433 234 V N -0.390 119.540 119.914 0.027 0.000 2.295 234 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 234 V C 2.702 178.803 176.094 0.012 0.000 1.049 234 V CA 1.571 63.882 62.300 0.017 0.000 1.024 234 V CB -1.057 30.774 31.823 0.013 0.000 0.648 234 V HN 0.494 nan 8.190 nan 0.000 0.447 235 A N 0.904 123.731 122.820 0.011 0.000 1.883 235 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 235 A C 2.150 179.740 177.584 0.011 0.000 1.186 235 A CA 2.182 54.222 52.037 0.006 0.000 0.624 235 A CB -0.677 18.322 19.000 -0.001 0.000 0.822 235 A HN 0.709 nan 8.150 nan 0.000 0.444 236 I N -2.860 117.721 120.570 0.018 0.000 2.493 236 I HA -0.038 4.132 4.170 -0.000 0.000 0.254 236 I C 2.300 178.422 176.117 0.009 0.000 1.160 236 I CA 1.315 62.625 61.300 0.017 0.000 1.445 236 I CB -0.494 37.522 38.000 0.026 0.000 1.086 236 I HN 0.186 nan 8.210 nan 0.000 0.433 237 A N 1.554 124.380 122.820 0.011 0.000 1.930 237 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 237 A C 1.822 179.407 177.584 0.001 0.000 1.175 237 A CA 1.137 53.177 52.037 0.005 0.000 0.627 237 A CB -0.626 18.378 19.000 0.008 0.000 0.815 237 A HN 0.625 nan 8.150 nan 0.000 0.443 238 E N -0.604 119.598 120.200 0.003 0.000 2.424 238 E HA 0.076 4.426 4.350 -0.000 0.000 0.237 238 E C 0.741 177.342 176.600 0.001 0.000 1.381 238 E CA -0.034 56.367 56.400 0.001 0.000 1.587 238 E CB 0.033 29.733 29.700 0.001 0.000 1.398 238 E HN 0.733 nan 8.360 nan 0.000 0.439 239 Q N -0.255 119.545 119.800 -0.000 0.000 2.024 239 Q HA 0.037 4.377 4.340 -0.000 0.000 0.227 239 Q C -0.165 175.832 176.000 -0.006 0.000 0.720 239 Q CA -0.019 55.783 55.803 -0.000 0.000 0.884 239 Q CB 0.923 29.663 28.738 0.003 0.000 1.212 239 Q HN 0.151 nan 8.270 nan 0.000 0.450 240 D N 0.000 120.394 120.400 -0.010 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 240 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683