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 3nzx_1_G 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 0.000 177.490 177.584 -0.157 0.000 1.274 6 A CA 0.000 51.982 52.037 -0.091 0.000 0.836 6 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 7 G N -0.936 107.676 108.800 -0.313 0.000 2.653 7 G HA2 0.029 3.989 3.960 0.000 0.000 0.212 7 G HA3 0.029 3.989 3.960 0.000 0.000 0.212 7 G C 0.771 175.427 174.900 -0.407 0.000 1.138 7 G CA 1.417 46.317 45.100 -0.334 0.000 0.782 7 G HN 0.484 nan 8.290 nan 0.000 0.535 8 Y N 0.907 121.075 120.300 -0.219 0.000 2.490 8 Y HA 0.059 4.609 4.550 0.000 0.000 0.281 8 Y C 1.935 177.758 175.900 -0.129 0.000 1.174 8 Y CA -0.450 57.461 58.100 -0.314 0.000 1.295 8 Y CB 0.169 38.541 38.460 -0.147 0.000 1.062 8 Y HN 0.369 nan 8.280 nan 0.000 0.522 9 D N -0.241 120.202 120.400 0.072 0.000 2.371 9 D HA -0.101 4.539 4.640 0.000 0.000 0.234 9 D C 1.119 177.522 176.300 0.172 0.000 1.049 9 D CA 0.463 54.537 54.000 0.124 0.000 0.907 9 D CB -0.012 40.867 40.800 0.132 0.000 0.891 9 D HN 0.334 nan 8.370 nan 0.000 0.531 10 R N -0.937 119.641 120.500 0.130 0.000 2.476 10 R HA 0.191 4.531 4.340 0.000 0.000 0.276 10 R C 1.155 177.689 176.300 0.391 0.000 0.941 10 R CA -0.124 56.105 56.100 0.215 0.000 1.088 10 R CB 0.230 30.593 30.300 0.106 0.000 1.216 10 R HN 0.421 nan 8.270 nan 0.000 0.533 11 H N 0.281 119.459 119.070 0.181 0.000 2.557 11 H HA 0.216 4.772 4.556 0.000 0.000 0.281 11 H C 1.072 176.454 175.328 0.090 0.000 0.990 11 H CA 0.176 56.313 56.048 0.148 0.000 1.278 11 H CB 0.796 30.647 29.762 0.148 0.000 1.451 11 H HN 0.049 nan 8.280 nan 0.000 0.516 12 I N -0.840 119.852 120.570 0.203 0.000 3.170 12 I HA 0.408 4.578 4.170 0.000 0.000 0.312 12 I C 0.780 176.934 176.117 0.061 0.000 1.085 12 I CA -1.025 60.338 61.300 0.105 0.000 0.999 12 I CB 2.064 40.111 38.000 0.079 0.000 1.233 12 I HN -0.075 nan 8.210 nan 0.000 0.467 13 T N -1.077 113.486 114.554 0.016 0.000 3.560 13 T HA 0.385 4.736 4.350 0.000 0.000 0.350 13 T C 0.643 175.265 174.700 -0.130 0.000 1.264 13 T CA 0.786 62.856 62.100 -0.049 0.000 0.924 13 T CB 0.387 69.225 68.868 -0.050 0.000 1.997 13 T HN 0.948 nan 8.240 nan 0.000 0.553 14 E N -0.319 119.902 120.200 0.035 0.000 3.948 14 E HA -0.224 4.126 4.350 0.000 0.000 0.200 14 E C -0.829 175.791 176.600 0.033 0.000 1.198 14 E CA 1.884 58.299 56.400 0.024 0.000 2.232 14 E CB -1.091 28.616 29.700 0.011 0.000 1.824 14 E HN 0.567 nan 8.360 nan 0.000 0.346 15 F N -1.382 118.585 119.950 0.029 0.000 2.641 15 F HA 0.241 4.768 4.527 0.000 0.000 0.308 15 F C 0.869 176.688 175.800 0.031 0.000 1.105 15 F CA 0.067 58.073 58.000 0.010 0.000 0.964 15 F CB 1.640 40.642 39.000 0.004 0.000 1.294 15 F HN 0.197 nan 8.300 nan 0.000 0.442 16 S N 0.893 116.741 115.700 0.247 0.000 2.433 16 S HA 0.114 4.584 4.470 0.000 0.000 0.216 16 S C 1.345 176.031 174.600 0.143 0.000 1.031 16 S CA 0.391 58.710 58.200 0.198 0.000 0.931 16 S CB -0.104 63.240 63.200 0.240 0.000 0.875 16 S HN 0.638 nan 8.310 nan 0.000 0.553 17 K N 2.113 122.485 120.400 -0.046 0.000 2.365 17 K HA 0.134 4.454 4.320 0.000 0.000 0.197 17 K C 0.986 177.581 176.600 -0.008 0.000 1.042 17 K CA 0.641 56.916 56.287 -0.019 0.000 0.987 17 K CB -0.154 32.336 32.500 -0.017 0.000 0.779 17 K HN 0.611 nan 8.250 nan 0.000 0.484 18 S N 1.217 116.923 115.700 0.011 0.000 3.278 18 S HA -0.222 4.248 4.470 0.000 0.000 0.229 18 S C 1.146 175.756 174.600 0.016 0.000 0.486 18 S CA 0.476 58.656 58.200 -0.034 0.000 1.342 18 S CB -2.278 60.822 63.200 -0.166 0.000 0.699 18 S HN 0.544 nan 8.310 nan 0.000 0.296 19 G N 0.380 109.166 108.800 -0.024 0.000 2.424 19 G HA2 -0.361 3.599 3.960 0.000 0.000 0.323 19 G HA3 -0.361 3.599 3.960 0.000 0.000 0.323 19 G C 0.339 175.301 174.900 0.103 0.000 0.949 19 G CA 1.173 46.228 45.100 -0.075 0.000 0.769 19 G HN 0.833 nan 8.290 nan 0.000 0.512 20 R N -1.389 119.134 120.500 0.038 0.000 2.674 20 R HA 0.716 5.056 4.340 0.000 0.000 0.266 20 R C 0.080 176.297 176.300 -0.139 0.000 1.016 20 R CA -0.871 55.159 56.100 -0.116 0.000 1.062 20 R CB 1.045 31.098 30.300 -0.412 0.000 1.142 20 R HN 0.128 nan 8.270 nan 0.000 0.517 21 L N 2.987 124.074 121.223 -0.226 0.000 2.408 21 L HA 0.259 4.599 4.340 0.000 0.000 0.257 21 L C 0.061 176.766 176.870 -0.274 0.000 1.053 21 L CA -0.417 54.304 54.840 -0.198 0.000 0.922 21 L CB 0.608 42.589 42.059 -0.129 0.000 1.261 21 L HN 0.710 nan 8.230 nan 0.000 0.458 22 Y N 0.235 120.415 120.300 -0.199 0.000 2.139 22 Y HA -0.305 4.245 4.550 0.000 0.000 0.282 22 Y C 2.523 178.012 175.900 -0.686 0.000 1.179 22 Y CA 1.480 59.265 58.100 -0.525 0.000 1.161 22 Y CB -0.068 38.059 38.460 -0.556 0.000 0.970 22 Y HN 0.552 nan 8.280 nan 0.000 0.511 23 Q N -0.279 119.409 119.800 -0.186 0.000 2.135 23 Q HA -0.157 4.184 4.340 0.000 0.000 0.204 23 Q C 2.511 178.517 176.000 0.011 0.000 0.981 23 Q CA 1.554 57.325 55.803 -0.053 0.000 0.856 23 Q CB -0.788 27.973 28.738 0.038 0.000 0.902 23 Q HN 0.420 nan 8.270 nan 0.000 0.425 24 V N 1.051 120.970 119.914 0.009 0.000 2.548 24 V HA -0.199 3.921 4.120 0.000 0.000 0.249 24 V C 2.058 178.313 176.094 0.268 0.000 1.055 24 V CA 1.553 63.925 62.300 0.121 0.000 1.065 24 V CB -0.422 31.474 31.823 0.122 0.000 0.681 24 V HN 0.372 nan 8.190 nan 0.000 0.462 25 E N -0.548 119.722 120.200 0.117 0.000 2.072 25 E HA -0.188 4.162 4.350 0.000 0.000 0.191 25 E C 2.190 179.021 176.600 0.385 0.000 0.985 25 E CA 1.380 57.895 56.400 0.191 0.000 0.801 25 E CB -0.186 29.527 29.700 0.023 0.000 0.750 25 E HN 0.635 nan 8.360 nan 0.000 0.452 26 Y N 0.426 120.858 120.300 0.219 0.000 2.373 26 Y HA 0.007 4.557 4.550 0.000 0.000 0.293 26 Y C 2.296 178.283 175.900 0.144 0.000 1.129 26 Y CA 0.344 58.545 58.100 0.169 0.000 1.226 26 Y CB -0.985 37.560 38.460 0.142 0.000 1.000 26 Y HN 0.028 nan 8.280 nan 0.000 0.549 27 A N -0.518 122.471 122.820 0.282 0.000 1.930 27 A HA -0.139 4.182 4.320 0.000 0.000 0.217 27 A C 2.015 179.654 177.584 0.092 0.000 1.175 27 A CA 1.030 53.148 52.037 0.134 0.000 0.627 27 A CB -1.204 17.827 19.000 0.052 0.000 0.815 27 A HN 0.330 nan 8.150 nan 0.000 0.443 28 F N -0.011 120.001 119.950 0.105 0.000 2.171 28 F HA -0.118 4.409 4.527 0.000 0.000 0.300 28 F C 2.279 178.128 175.800 0.081 0.000 1.090 28 F CA 1.839 59.888 58.000 0.082 0.000 1.293 28 F CB -0.041 39.002 39.000 0.073 0.000 1.013 28 F HN 0.048 nan 8.300 nan 0.000 0.486 29 K N 0.497 121.076 120.400 0.299 0.000 2.063 29 K HA -0.122 4.198 4.320 0.000 0.000 0.208 29 K C 2.170 178.840 176.600 0.118 0.000 1.048 29 K CA 1.302 57.702 56.287 0.189 0.000 0.928 29 K CB -0.876 31.725 32.500 0.169 0.000 0.713 29 K HN 0.166 nan 8.250 nan 0.000 0.442 30 A N 0.101 122.983 122.820 0.103 0.000 1.978 30 A HA -0.187 4.133 4.320 0.000 0.000 0.220 30 A C 2.090 179.699 177.584 0.041 0.000 1.170 30 A CA 2.413 54.485 52.037 0.059 0.000 0.636 30 A CB -1.356 17.673 19.000 0.049 0.000 0.810 30 A HN 0.561 nan 8.150 nan 0.000 0.448 31 T N -2.448 112.128 114.554 0.037 0.000 2.996 31 T HA -0.110 4.240 4.350 0.000 0.000 0.271 31 T C 1.215 175.925 174.700 0.017 0.000 1.126 31 T CA 1.596 63.706 62.100 0.016 0.000 1.103 31 T CB -0.437 68.432 68.868 0.001 0.000 0.870 31 T HN 0.405 nan 8.240 nan 0.000 0.528 32 N N 0.622 119.341 118.700 0.032 0.000 2.220 32 N HA 0.083 4.823 4.740 0.000 0.000 0.195 32 N C 1.130 176.641 175.510 0.001 0.000 1.123 32 N CA 0.024 53.083 53.050 0.015 0.000 0.874 32 N CB -0.108 38.399 38.487 0.033 0.000 0.995 32 N HN 0.584 nan 8.380 nan 0.000 0.498 33 Q N 1.099 120.905 119.800 0.010 0.000 2.437 33 Q HA -0.052 4.289 4.340 0.000 0.000 0.177 33 Q C -0.341 175.656 176.000 -0.005 0.000 0.839 33 Q CA 0.709 56.517 55.803 0.009 0.000 1.094 33 Q CB -0.865 27.885 28.738 0.021 0.000 1.116 33 Q HN 0.295 nan 8.270 nan 0.000 0.542 34 N N -0.428 118.235 118.700 -0.061 0.000 3.262 34 N HA 0.052 4.792 4.740 0.000 0.000 0.168 34 N C -1.492 173.978 175.510 -0.067 0.000 1.135 34 N CA -0.260 52.763 53.050 -0.046 0.000 2.492 34 N CB 0.413 38.886 38.487 -0.023 0.000 1.319 34 N HN 0.031 nan 8.380 nan 0.000 0.744 35 I N 1.186 121.686 120.570 -0.116 0.000 2.493 35 I HA 0.438 4.608 4.170 0.000 0.000 0.298 35 I C -0.257 175.799 176.117 -0.101 0.000 0.998 35 I CA -0.523 60.694 61.300 -0.138 0.000 1.137 35 I CB 1.575 39.407 38.000 -0.281 0.000 1.310 35 I HN 0.133 nan 8.210 nan 0.000 0.445 36 N N 3.582 122.240 118.700 -0.069 0.000 2.314 36 N HA 0.592 5.332 4.740 0.000 0.000 0.304 36 N C -0.738 174.735 175.510 -0.061 0.000 1.073 36 N CA -0.287 52.736 53.050 -0.046 0.000 0.822 36 N CB 2.553 41.037 38.487 -0.004 0.000 1.280 36 N HN 0.680 nan 8.380 nan 0.000 0.489 37 S N 0.244 115.912 115.700 -0.054 0.000 2.588 37 S HA 0.829 5.299 4.470 0.000 0.000 0.275 37 S C -1.006 173.568 174.600 -0.044 0.000 1.130 37 S CA -0.800 57.367 58.200 -0.056 0.000 0.855 37 S CB 1.800 64.966 63.200 -0.057 0.000 1.116 37 S HN 0.470 nan 8.310 nan 0.000 0.472 38 L N -1.804 119.398 121.223 -0.036 0.000 2.568 38 L HA 1.089 5.429 4.340 0.000 0.000 0.257 38 L C -0.973 175.886 176.870 -0.018 0.000 1.024 38 L CA -0.984 53.839 54.840 -0.029 0.000 0.854 38 L CB 1.301 43.360 42.059 -0.000 0.000 1.460 38 L HN 1.247 nan 8.230 nan 0.000 0.409 39 A N 1.067 123.874 122.820 -0.022 0.000 2.486 39 A HA 0.937 5.258 4.320 0.000 0.000 0.300 39 A C -0.930 176.657 177.584 0.004 0.000 1.048 39 A CA -0.122 51.913 52.037 -0.003 0.000 0.696 39 A CB 1.860 20.851 19.000 -0.014 0.000 1.278 39 A HN 1.943 nan 8.150 nan 0.000 0.405 40 V N -0.709 119.214 119.914 0.015 0.000 3.007 40 V HA 0.778 4.898 4.120 0.000 0.000 0.311 40 V C -0.580 175.502 176.094 -0.021 0.000 1.120 40 V CA -1.197 61.095 62.300 -0.013 0.000 0.980 40 V CB 1.829 33.631 31.823 -0.035 0.000 1.033 40 V HN 0.911 nan 8.190 nan 0.000 0.429 41 R N 1.441 121.914 120.500 -0.045 0.000 2.407 41 R HA 0.711 5.051 4.340 0.000 0.000 0.303 41 R C 0.468 176.735 176.300 -0.056 0.000 0.981 41 R CA -0.031 56.054 56.100 -0.025 0.000 0.905 41 R CB 1.998 32.294 30.300 -0.006 0.000 1.099 41 R HN 1.114 nan 8.270 nan 0.000 0.459 42 G N 0.798 109.589 108.800 -0.015 0.000 2.543 42 G HA2 0.055 4.015 3.960 0.000 0.000 0.267 42 G HA3 0.055 4.015 3.960 0.000 0.000 0.267 42 G C 0.314 175.216 174.900 0.003 0.000 1.406 42 G CA -0.400 44.692 45.100 -0.013 0.000 1.048 42 G HN 0.532 nan 8.290 nan 0.000 0.548 43 K N -0.855 119.556 120.400 0.018 0.000 2.103 43 K HA -0.039 4.281 4.320 0.000 0.000 0.204 43 K C 0.321 176.945 176.600 0.041 0.000 1.052 43 K CA 1.677 57.979 56.287 0.025 0.000 0.945 43 K CB 0.167 32.684 32.500 0.029 0.000 0.722 43 K HN 0.555 nan 8.250 nan 0.000 0.443 44 D N -0.705 119.731 120.400 0.061 0.000 3.007 44 D HA 0.088 4.728 4.640 0.000 0.000 0.363 44 D C -0.586 175.767 176.300 0.088 0.000 1.474 44 D CA -0.661 53.382 54.000 0.072 0.000 0.767 44 D CB -0.835 40.010 40.800 0.076 0.000 1.227 44 D HN 0.216 nan 8.370 nan 0.000 0.471 45 C N -1.869 117.480 119.300 0.081 0.000 3.321 45 C HA 0.937 5.397 4.460 0.000 0.000 0.329 45 C C -0.980 174.044 174.990 0.056 0.000 1.394 45 C CA -0.503 58.561 59.018 0.078 0.000 1.291 45 C CB 1.565 29.383 27.740 0.131 0.000 1.606 45 C HN 0.165 nan 8.230 nan 0.000 0.463 46 T N 1.359 115.935 114.554 0.038 0.000 2.921 46 T HA 0.662 5.012 4.350 0.000 0.000 0.297 46 T C -0.829 173.883 174.700 0.020 0.000 1.013 46 T CA -0.340 61.786 62.100 0.043 0.000 0.990 46 T CB 1.580 70.491 68.868 0.072 0.000 1.023 46 T HN 0.873 nan 8.240 nan 0.000 0.447 47 V N 3.399 123.330 119.914 0.028 0.000 2.628 47 V HA 0.797 4.917 4.120 0.000 0.000 0.306 47 V C -0.245 175.869 176.094 0.033 0.000 1.045 47 V CA -0.890 61.421 62.300 0.018 0.000 0.905 47 V CB 1.896 33.753 31.823 0.057 0.000 0.997 47 V HN 0.813 nan 8.190 nan 0.000 0.436 48 V N 2.786 122.716 119.914 0.026 0.000 2.531 48 V HA 0.695 4.815 4.120 0.000 0.000 0.301 48 V C -0.892 175.204 176.094 0.002 0.000 1.034 48 V CA -0.610 61.707 62.300 0.027 0.000 0.865 48 V CB 1.806 33.664 31.823 0.058 0.000 0.995 48 V HN 0.573 nan 8.190 nan 0.000 0.424 49 I N 3.523 124.086 120.570 -0.012 0.000 2.493 49 I HA 0.786 4.956 4.170 0.000 0.000 0.298 49 I C 0.155 176.230 176.117 -0.069 0.000 0.998 49 I CA -0.087 61.184 61.300 -0.048 0.000 1.137 49 I CB 1.740 39.709 38.000 -0.051 0.000 1.310 49 I HN 0.968 nan 8.210 nan 0.000 0.445 50 S N 5.044 120.683 115.700 -0.102 0.000 2.566 50 S HA 0.381 4.852 4.470 0.000 0.000 0.273 50 S C -0.947 173.565 174.600 -0.146 0.000 1.157 50 S CA -0.647 57.491 58.200 -0.103 0.000 0.938 50 S CB 1.252 64.419 63.200 -0.055 0.000 1.087 50 S HN 0.568 nan 8.310 nan 0.000 0.474 51 Q N 2.538 122.246 119.800 -0.154 0.000 2.330 51 Q HA 0.192 4.532 4.340 0.000 0.000 0.279 51 Q C -0.420 175.524 176.000 -0.093 0.000 1.024 51 Q CA 0.389 56.102 55.803 -0.151 0.000 0.900 51 Q CB 0.631 29.325 28.738 -0.074 0.000 1.221 51 Q HN 0.440 nan 8.270 nan 0.000 0.396 52 K N 2.913 123.275 120.400 -0.063 0.000 2.394 52 K HA 0.287 4.607 4.320 0.000 0.000 0.260 52 K C -1.219 175.390 176.600 0.015 0.000 0.967 52 K CA -0.464 55.818 56.287 -0.009 0.000 0.855 52 K CB 0.730 33.226 32.500 -0.006 0.000 1.101 52 K HN 0.346 nan 8.250 nan 0.000 0.433 53 K N 3.491 123.907 120.400 0.027 0.000 2.535 53 K HA 0.303 4.623 4.320 0.000 0.000 0.253 53 K C -1.219 175.409 176.600 0.046 0.000 0.953 53 K CA -0.845 55.463 56.287 0.034 0.000 0.863 53 K CB 2.168 34.681 32.500 0.022 0.000 1.111 53 K HN 0.236 nan 8.250 nan 0.000 0.431 54 V N 5.063 125.002 119.914 0.041 0.000 2.275 54 V HA 0.142 4.263 4.120 0.000 0.000 0.272 54 V C -0.957 175.156 176.094 0.031 0.000 1.028 54 V CA -1.086 61.237 62.300 0.039 0.000 0.810 54 V CB 0.665 32.508 31.823 0.032 0.000 1.043 54 V HN 0.781 nan 8.190 nan 0.000 0.453 55 P HA -0.014 nan 4.420 nan 0.000 0.213 55 P C 0.379 177.691 177.300 0.020 0.000 1.169 55 P CA 0.498 63.613 63.100 0.024 0.000 0.885 55 P CB 0.347 32.061 31.700 0.024 0.000 0.779 56 D N 0.635 121.046 120.400 0.020 0.000 2.458 56 D HA -0.012 4.628 4.640 0.000 0.000 0.243 56 D C 0.968 177.276 176.300 0.014 0.000 1.146 56 D CA 0.218 54.227 54.000 0.016 0.000 0.877 56 D CB 1.002 41.811 40.800 0.015 0.000 1.176 56 D HN 0.055 nan 8.370 nan 0.000 0.461 57 K N 2.950 123.356 120.400 0.011 0.000 2.432 57 K HA 0.042 4.362 4.320 0.000 0.000 0.196 57 K C 1.497 178.102 176.600 0.008 0.000 1.038 57 K CA 0.341 56.634 56.287 0.010 0.000 0.986 57 K CB 0.378 32.883 32.500 0.009 0.000 0.782 57 K HN 0.449 nan 8.250 nan 0.000 0.485 58 L N 1.087 122.315 121.223 0.008 0.000 2.591 58 L HA 0.110 4.450 4.340 0.000 0.000 0.228 58 L C 0.657 177.531 176.870 0.006 0.000 1.133 58 L CA -0.002 54.842 54.840 0.006 0.000 0.880 58 L CB -0.119 41.944 42.059 0.006 0.000 1.033 58 L HN 0.081 nan 8.230 nan 0.000 0.450 59 L N 0.270 121.497 121.223 0.008 0.000 2.395 59 L HA 0.144 4.484 4.340 0.000 0.000 0.269 59 L C 0.204 177.077 176.870 0.005 0.000 1.133 59 L CA -0.307 54.538 54.840 0.007 0.000 0.812 59 L CB 0.720 42.786 42.059 0.011 0.000 1.125 59 L HN -0.079 nan 8.230 nan 0.000 0.452 60 D N 3.688 124.088 120.400 0.001 0.000 2.441 60 D HA 0.176 4.816 4.640 0.000 0.000 0.221 60 D C -1.733 174.565 176.300 -0.003 0.000 1.156 60 D CA -2.118 51.881 54.000 -0.001 0.000 0.896 60 D CB 1.446 42.243 40.800 -0.005 0.000 1.028 60 D HN 0.151 nan 8.370 nan 0.000 0.509 61 P HA -0.179 nan 4.420 nan 0.000 0.218 61 P C 1.245 178.541 177.300 -0.007 0.000 1.146 61 P CA 1.551 64.652 63.100 0.002 0.000 0.820 61 P CB 0.069 31.773 31.700 0.007 0.000 0.778 62 T N -4.933 109.615 114.554 -0.010 0.000 3.035 62 T HA -0.094 4.256 4.350 0.000 0.000 0.268 62 T C 1.516 176.197 174.700 -0.032 0.000 1.109 62 T CA 1.612 63.701 62.100 -0.017 0.000 1.119 62 T CB -1.365 67.496 68.868 -0.013 0.000 0.900 62 T HN 0.220 nan 8.240 nan 0.000 0.503 63 T N -0.763 113.771 114.554 -0.033 0.000 3.086 63 T HA 0.355 4.705 4.350 0.000 0.000 0.250 63 T C 0.351 175.008 174.700 -0.072 0.000 1.074 63 T CA -0.453 61.617 62.100 -0.049 0.000 0.988 63 T CB -0.209 68.638 68.868 -0.035 0.000 0.988 63 T HN 0.190 nan 8.240 nan 0.000 0.530 64 V N 2.331 122.211 119.914 -0.056 0.000 2.288 64 V HA 0.640 4.760 4.120 0.000 0.000 0.266 64 V C -0.059 175.996 176.094 -0.066 0.000 1.048 64 V CA -0.410 61.857 62.300 -0.054 0.000 0.842 64 V CB 0.287 32.118 31.823 0.013 0.000 1.064 64 V HN 0.513 nan 8.190 nan 0.000 0.472 65 S N 3.455 119.040 115.700 -0.191 0.000 2.564 65 S HA 0.673 5.143 4.470 0.000 0.000 0.274 65 S C -0.770 173.572 174.600 -0.429 0.000 1.124 65 S CA -0.360 57.715 58.200 -0.209 0.000 0.869 65 S CB 1.529 64.569 63.200 -0.266 0.000 1.105 65 S HN 0.498 nan 8.310 nan 0.000 0.472 66 Y N 1.959 122.107 120.300 -0.253 0.000 2.641 66 Y HA 0.510 5.060 4.550 0.000 0.000 0.248 66 Y C -0.377 175.392 175.900 -0.218 0.000 1.170 66 Y CA -0.267 57.726 58.100 -0.179 0.000 1.201 66 Y CB 0.549 38.998 38.460 -0.019 0.000 1.232 66 Y HN 0.424 nan 8.280 nan 0.000 0.537 67 I N 0.217 120.610 120.570 -0.294 0.000 2.412 67 I HA 0.341 4.511 4.170 0.000 0.000 0.296 67 I C -0.773 175.098 176.117 -0.410 0.000 0.987 67 I CA -0.919 60.298 61.300 -0.137 0.000 1.180 67 I CB 0.772 38.773 38.000 0.003 0.000 1.340 67 I HN -0.158 nan 8.210 nan 0.000 0.455 68 F N 3.531 123.494 119.950 0.021 0.000 2.576 68 F HA 0.448 4.975 4.527 0.000 0.000 0.313 68 F C -0.381 175.414 175.800 -0.010 0.000 1.078 68 F CA -0.697 57.309 58.000 0.011 0.000 0.921 68 F CB 1.594 40.575 39.000 -0.033 0.000 1.232 68 F HN 0.207 nan 8.300 nan 0.000 0.459 69 C N 4.525 123.973 119.300 0.247 0.000 2.168 69 C HA 0.294 4.754 4.460 0.000 0.000 0.333 69 C C 1.831 176.880 174.990 0.099 0.000 1.106 69 C CA -0.589 58.534 59.018 0.174 0.000 1.574 69 C CB -1.162 26.741 27.740 0.271 0.000 2.055 69 C HN 0.647 nan 8.230 nan 0.000 0.473 70 I N 2.342 122.915 120.570 0.005 0.000 2.286 70 I HA -0.025 4.145 4.170 0.000 0.000 0.245 70 I C 1.517 177.641 176.117 0.012 0.000 1.104 70 I CA 1.417 62.728 61.300 0.017 0.000 1.397 70 I CB -0.870 37.140 38.000 0.017 0.000 1.072 70 I HN 0.754 nan 8.210 nan 0.000 0.417 71 S N -0.924 114.781 115.700 0.008 0.000 2.688 71 S HA 0.406 4.876 4.470 0.000 0.000 0.275 71 S C 0.588 175.228 174.600 0.066 0.000 1.175 71 S CA -0.723 57.493 58.200 0.026 0.000 0.818 71 S CB 2.127 65.322 63.200 -0.007 0.000 1.157 71 S HN 0.005 nan 8.310 nan 0.000 0.482 72 R N 0.760 121.304 120.500 0.074 0.000 2.139 72 R HA -0.069 4.271 4.340 0.000 0.000 0.243 72 R C 1.818 178.196 176.300 0.129 0.000 1.145 72 R CA 2.932 59.094 56.100 0.103 0.000 0.976 72 R CB -1.161 29.188 30.300 0.082 0.000 0.866 72 R HN 0.902 nan 8.270 nan 0.000 0.449 73 T N -3.490 111.118 114.554 0.091 0.000 2.985 73 T HA 0.370 4.720 4.350 0.000 0.000 0.254 73 T C 0.733 175.468 174.700 0.058 0.000 1.021 73 T CA -0.323 61.836 62.100 0.098 0.000 0.957 73 T CB 0.200 69.107 68.868 0.065 0.000 1.047 73 T HN 0.038 nan 8.240 nan 0.000 0.511 74 I N 1.873 122.428 120.570 -0.025 0.000 2.404 74 I HA 0.643 4.813 4.170 0.000 0.000 0.293 74 I C 0.294 176.149 176.117 -0.437 0.000 0.992 74 I CA -1.185 60.029 61.300 -0.143 0.000 1.149 74 I CB 1.860 39.801 38.000 -0.100 0.000 1.315 74 I HN 0.240 nan 8.210 nan 0.000 0.446 75 G N 6.273 114.554 108.800 -0.866 0.000 2.448 75 G HA2 0.732 4.692 3.960 0.000 0.000 0.324 75 G HA3 0.732 4.692 3.960 0.000 0.000 0.324 75 G C -1.146 173.402 174.900 -0.588 0.000 1.203 75 G CA -0.600 43.505 45.100 -1.658 0.000 0.954 75 G HN 0.560 nan 8.290 nan 0.000 0.480 76 M N 2.745 122.139 119.600 -0.343 0.000 2.267 76 M HA 0.586 5.066 4.480 0.000 0.000 0.289 76 M C -1.829 174.443 176.300 -0.047 0.000 1.043 76 M CA -0.875 54.284 55.300 -0.235 0.000 0.928 76 M CB 2.236 34.658 32.600 -0.297 0.000 1.613 76 M HN 0.483 nan 8.290 nan 0.000 0.450 77 V N 5.998 125.857 119.914 -0.091 0.000 2.513 77 V HA 0.727 4.847 4.120 0.000 0.000 0.299 77 V C -1.213 174.880 176.094 -0.001 0.000 1.035 77 V CA -0.340 61.980 62.300 0.033 0.000 0.889 77 V CB 2.029 33.859 31.823 0.013 0.000 0.988 77 V HN 0.757 nan 8.190 nan 0.000 0.440 78 V N 5.680 125.683 119.914 0.147 0.000 2.547 78 V HA 0.522 4.642 4.120 0.000 0.000 0.299 78 V C -0.282 175.876 176.094 0.107 0.000 1.040 78 V CA -0.730 61.638 62.300 0.114 0.000 0.913 78 V CB 2.001 33.956 31.823 0.221 0.000 0.992 78 V HN 0.966 nan 8.190 nan 0.000 0.449 79 N N 2.464 121.179 118.700 0.025 0.000 2.564 79 N HA 0.727 5.467 4.740 0.000 0.000 0.248 79 N C -0.046 175.464 175.510 0.000 0.000 0.986 79 N CA 0.244 53.280 53.050 -0.024 0.000 0.921 79 N CB 1.596 40.059 38.487 -0.040 0.000 1.136 79 N HN 1.132 nan 8.380 nan 0.000 0.509 80 G N 1.768 110.583 108.800 0.025 0.000 2.339 80 G HA2 0.095 4.055 3.960 0.000 0.000 0.295 80 G HA3 0.095 4.055 3.960 0.000 0.000 0.295 80 G C -3.194 171.801 174.900 0.158 0.000 1.310 80 G CA -0.938 44.195 45.100 0.056 0.000 0.870 80 G HN 0.144 nan 8.290 nan 0.000 0.559 81 P HA 0.168 nan 4.420 nan 0.000 0.265 81 P C 1.043 178.456 177.300 0.189 0.000 1.187 81 P CA -0.284 62.906 63.100 0.151 0.000 0.766 81 P CB 0.721 32.465 31.700 0.073 0.000 0.820 82 I N 7.055 127.738 120.570 0.188 0.000 2.286 82 I HA -0.116 4.054 4.170 0.000 0.000 0.248 82 I C -0.854 175.276 176.117 0.021 0.000 1.115 82 I CA 1.486 62.814 61.300 0.047 0.000 1.392 82 I CB -1.278 36.659 38.000 -0.106 0.000 1.065 82 I HN 0.429 nan 8.210 nan 0.000 0.418 83 P HA -0.156 nan 4.420 nan 0.000 0.216 83 P C 0.992 178.278 177.300 -0.022 0.000 1.153 83 P CA 1.698 64.794 63.100 -0.006 0.000 0.848 83 P CB -0.118 31.579 31.700 -0.006 0.000 0.787 84 D N -0.088 120.305 120.400 -0.013 0.000 2.178 84 D HA -0.047 4.593 4.640 0.000 0.000 0.202 84 D C 2.177 178.448 176.300 -0.048 0.000 0.974 84 D CA 1.342 55.322 54.000 -0.034 0.000 0.841 84 D CB -0.746 40.041 40.800 -0.022 0.000 0.953 84 D HN 0.108 nan 8.370 nan 0.000 0.478 85 A N 0.569 123.379 122.820 -0.016 0.000 1.930 85 A HA -0.146 4.174 4.320 0.000 0.000 0.217 85 A C 2.150 179.593 177.584 -0.236 0.000 1.175 85 A CA 1.132 53.139 52.037 -0.050 0.000 0.627 85 A CB -0.310 18.766 19.000 0.128 0.000 0.815 85 A HN 0.099 nan 8.150 nan 0.000 0.443 86 R N -0.736 119.680 120.500 -0.140 0.000 2.115 86 R HA -0.075 4.265 4.340 0.000 0.000 0.226 86 R C 2.144 178.334 176.300 -0.183 0.000 1.100 86 R CA 1.255 57.245 56.100 -0.184 0.000 0.980 86 R CB -0.374 29.910 30.300 -0.027 0.000 0.875 86 R HN 0.818 nan 8.270 nan 0.000 0.445 87 N N 0.655 119.278 118.700 -0.127 0.000 2.106 87 N HA -0.165 4.575 4.740 0.000 0.000 0.188 87 N C 1.778 177.219 175.510 -0.116 0.000 1.029 87 N CA 1.258 54.246 53.050 -0.102 0.000 0.848 87 N CB -0.031 38.405 38.487 -0.086 0.000 1.007 87 N HN 0.170 nan 8.380 nan 0.000 0.423 88 A N 0.445 123.183 122.820 -0.137 0.000 1.933 88 A HA 0.038 4.358 4.320 0.000 0.000 0.218 88 A C 2.346 179.823 177.584 -0.178 0.000 1.175 88 A CA 1.634 53.602 52.037 -0.116 0.000 0.628 88 A CB -1.080 17.855 19.000 -0.107 0.000 0.814 88 A HN 0.533 nan 8.150 nan 0.000 0.444 89 A N -0.432 122.165 122.820 -0.372 0.000 1.873 89 A HA 0.008 4.328 4.320 0.000 0.000 0.215 89 A C 2.119 179.574 177.584 -0.215 0.000 1.186 89 A CA 1.674 53.430 52.037 -0.468 0.000 0.616 89 A CB -0.678 17.667 19.000 -1.092 0.000 0.823 89 A HN 0.667 nan 8.150 nan 0.000 0.442 90 L N -0.269 120.854 121.223 -0.166 0.000 2.012 90 L HA -0.143 4.197 4.340 0.000 0.000 0.210 90 L C 2.388 179.224 176.870 -0.058 0.000 1.073 90 L CA 2.509 57.300 54.840 -0.082 0.000 0.748 90 L CB -0.732 41.290 42.059 -0.063 0.000 0.891 90 L HN 0.384 nan 8.230 nan 0.000 0.431 91 R N 0.284 120.749 120.500 -0.057 0.000 2.083 91 R HA -0.100 4.240 4.340 0.000 0.000 0.237 91 R C 2.175 178.456 176.300 -0.032 0.000 1.137 91 R CA 1.952 58.033 56.100 -0.031 0.000 0.951 91 R CB -1.197 29.096 30.300 -0.013 0.000 0.851 91 R HN 0.497 nan 8.270 nan 0.000 0.434 92 A N 0.634 123.435 122.820 -0.033 0.000 1.908 92 A HA -0.187 4.133 4.320 0.000 0.000 0.218 92 A C 2.067 179.626 177.584 -0.042 0.000 1.181 92 A CA 1.893 53.910 52.037 -0.032 0.000 0.627 92 A CB -0.452 18.581 19.000 0.055 0.000 0.818 92 A HN 0.423 nan 8.150 nan 0.000 0.445 93 K N -0.392 119.989 120.400 -0.030 0.000 2.057 93 K HA -0.052 4.268 4.320 0.000 0.000 0.207 93 K C 2.376 178.967 176.600 -0.016 0.000 1.049 93 K CA 1.106 57.383 56.287 -0.018 0.000 0.931 93 K CB -0.342 32.154 32.500 -0.007 0.000 0.714 93 K HN 0.445 nan 8.250 nan 0.000 0.440 94 A N 1.864 124.673 122.820 -0.019 0.000 1.858 94 A HA -0.204 4.117 4.320 0.000 0.000 0.216 94 A C 1.988 179.570 177.584 -0.002 0.000 1.190 94 A CA 1.517 53.547 52.037 -0.013 0.000 0.617 94 A CB -0.414 18.577 19.000 -0.016 0.000 0.827 94 A HN 0.177 nan 8.150 nan 0.000 0.443 95 E N -0.066 120.127 120.200 -0.011 0.000 2.130 95 E HA -0.211 4.139 4.350 0.000 0.000 0.196 95 E C 2.267 178.878 176.600 0.020 0.000 0.998 95 E CA 1.387 57.787 56.400 -0.000 0.000 0.806 95 E CB -0.573 29.099 29.700 -0.046 0.000 0.738 95 E HN 0.602 nan 8.360 nan 0.000 0.459 96 A N 1.100 123.905 122.820 -0.025 0.000 1.929 96 A HA 0.042 4.362 4.320 0.000 0.000 0.216 96 A C 2.389 180.004 177.584 0.052 0.000 1.176 96 A CA 1.667 53.685 52.037 -0.032 0.000 0.628 96 A CB -0.378 18.574 19.000 -0.080 0.000 0.816 96 A HN 0.262 nan 8.150 nan 0.000 0.444 97 A N -0.189 122.657 122.820 0.043 0.000 1.898 97 A HA -0.150 4.170 4.320 0.000 0.000 0.216 97 A C 2.046 179.685 177.584 0.092 0.000 1.181 97 A CA 1.695 53.764 52.037 0.055 0.000 0.620 97 A CB -0.520 18.491 19.000 0.018 0.000 0.819 97 A HN 0.650 nan 8.150 nan 0.000 0.442 98 E N -1.242 119.008 120.200 0.084 0.000 2.077 98 E HA -0.212 4.138 4.350 0.000 0.000 0.193 98 E C 1.797 178.483 176.600 0.142 0.000 0.989 98 E CA 1.311 57.772 56.400 0.103 0.000 0.800 98 E CB -0.288 29.452 29.700 0.067 0.000 0.746 98 E HN 0.546 nan 8.360 nan 0.000 0.452 99 F N 1.836 121.800 119.950 0.023 0.000 2.095 99 F HA -0.227 4.300 4.527 0.000 0.000 0.298 99 F C 2.501 178.302 175.800 0.001 0.000 1.104 99 F CA 2.092 60.130 58.000 0.064 0.000 1.232 99 F CB -0.280 38.715 39.000 -0.008 0.000 0.987 99 F HN -0.028 nan 8.300 nan 0.000 0.475 100 R N -0.333 120.328 120.500 0.268 0.000 2.091 100 R HA -0.249 4.091 4.340 0.000 0.000 0.238 100 R C 2.160 178.476 176.300 0.026 0.000 1.136 100 R CA 2.121 58.303 56.100 0.137 0.000 0.959 100 R CB -1.685 28.697 30.300 0.135 0.000 0.856 100 R HN 0.512 nan 8.270 nan 0.000 0.437 101 Y N 0.893 121.147 120.300 -0.076 0.000 2.145 101 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 101 Y C 1.609 177.373 175.900 -0.226 0.000 1.145 101 Y CA 2.163 60.193 58.100 -0.117 0.000 1.148 101 Y CB -0.077 38.325 38.460 -0.097 0.000 0.981 101 Y HN 0.057 nan 8.280 nan 0.000 0.507 102 K N -1.458 118.640 120.400 -0.503 0.000 2.167 102 K HA -0.105 4.215 4.320 0.000 0.000 0.203 102 K C 1.180 177.185 176.600 -0.992 0.000 1.052 102 K CA 1.512 57.278 56.287 -0.868 0.000 0.956 102 K CB -0.162 31.714 32.500 -1.039 0.000 0.735 102 K HN 0.355 nan 8.250 nan 0.000 0.451 103 Y N -0.968 119.075 120.300 -0.429 0.000 2.444 103 Y HA 0.256 4.806 4.550 0.000 0.000 0.249 103 Y C 1.344 177.188 175.900 -0.093 0.000 1.134 103 Y CA -0.004 57.878 58.100 -0.364 0.000 1.261 103 Y CB 0.825 38.819 38.460 -0.776 0.000 1.143 103 Y HN 0.168 nan 8.280 nan 0.000 0.523 104 G N 0.208 108.993 108.800 -0.025 0.000 2.162 104 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 104 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 104 G C -0.186 174.867 174.900 0.255 0.000 0.976 104 G CA 0.588 45.741 45.100 0.089 0.000 0.655 104 G HN 0.575 nan 8.290 nan 0.000 0.533 105 Y N -1.886 118.491 120.300 0.129 0.000 2.609 105 Y HA 0.658 5.208 4.550 0.000 0.000 0.336 105 Y C -0.645 175.423 175.900 0.280 0.000 1.129 105 Y CA -1.738 56.463 58.100 0.169 0.000 1.040 105 Y CB 0.628 39.178 38.460 0.150 0.000 1.310 105 Y HN -0.021 nan 8.280 nan 0.000 0.460 106 D N 3.197 123.727 120.400 0.216 0.000 2.458 106 D HA 0.044 4.685 4.640 0.000 0.000 0.243 106 D C -0.132 176.097 176.300 -0.119 0.000 1.146 106 D CA 0.469 54.512 54.000 0.071 0.000 0.877 106 D CB 1.013 41.863 40.800 0.083 0.000 1.176 106 D HN 0.803 nan 8.370 nan 0.000 0.461 107 M N 3.905 123.290 119.600 -0.358 0.000 2.269 107 M HA 0.107 4.587 4.480 0.000 0.000 0.350 107 M C -2.366 173.612 176.300 -0.536 0.000 1.429 107 M CA -0.614 54.086 55.300 -0.999 0.000 1.063 107 M CB 0.596 32.580 32.600 -1.026 0.000 1.841 107 M HN 0.009 nan 8.290 nan 0.000 0.455 108 P HA 0.090 nan 4.420 nan 0.000 0.275 108 P C 0.176 177.274 177.300 -0.337 0.000 1.228 108 P CA -0.541 62.402 63.100 -0.261 0.000 0.786 108 P CB 0.862 32.465 31.700 -0.162 0.000 0.927 109 C N 2.774 121.934 119.300 -0.233 0.000 2.385 109 C HA -0.203 4.257 4.460 0.000 0.000 0.275 109 C C 2.282 177.023 174.990 -0.415 0.000 1.207 109 C CA 2.124 61.004 59.018 -0.231 0.000 1.760 109 C CB -1.572 26.163 27.740 -0.008 0.000 2.051 109 C HN 0.725 nan 8.230 nan 0.000 0.467 110 D N 0.173 120.199 120.400 -0.623 0.000 2.178 110 D HA -0.114 4.526 4.640 0.000 0.000 0.201 110 D C 2.107 178.071 176.300 -0.560 0.000 0.980 110 D CA 1.628 55.038 54.000 -0.983 0.000 0.842 110 D CB -0.744 39.313 40.800 -1.238 0.000 0.948 110 D HN 0.458 nan 8.370 nan 0.000 0.472 111 V N 0.994 120.626 119.914 -0.470 0.000 2.323 111 V HA -0.195 3.925 4.120 0.000 0.000 0.244 111 V C 2.615 178.410 176.094 -0.499 0.000 1.041 111 V CA 1.224 63.268 62.300 -0.426 0.000 1.025 111 V CB -0.604 30.966 31.823 -0.423 0.000 0.656 111 V HN 0.154 nan 8.190 nan 0.000 0.451 112 L N 1.068 121.944 121.223 -0.578 0.000 2.083 112 L HA -0.072 4.268 4.340 0.000 0.000 0.209 112 L C 2.385 178.810 176.870 -0.740 0.000 1.083 112 L CA 2.341 56.804 54.840 -0.629 0.000 0.752 112 L CB -0.983 40.656 42.059 -0.701 0.000 0.899 112 L HN 0.208 nan 8.230 nan 0.000 0.433 113 A N -0.221 122.137 122.820 -0.770 0.000 1.858 113 A HA -0.274 4.046 4.320 0.000 0.000 0.216 113 A C 2.472 179.620 177.584 -0.726 0.000 1.190 113 A CA 2.029 53.697 52.037 -0.614 0.000 0.617 113 A CB -0.707 18.178 19.000 -0.192 0.000 0.827 113 A HN 0.537 nan 8.150 nan 0.000 0.443 114 K N -0.641 119.178 120.400 -0.969 0.000 2.063 114 K HA -0.255 4.065 4.320 0.000 0.000 0.208 114 K C 2.287 178.568 176.600 -0.532 0.000 1.048 114 K CA 1.831 57.491 56.287 -1.046 0.000 0.928 114 K CB -0.172 31.933 32.500 -0.659 0.000 0.713 114 K HN 0.284 nan 8.250 nan 0.000 0.442 115 R N 0.585 120.840 120.500 -0.409 0.000 2.083 115 R HA -0.066 4.274 4.340 0.000 0.000 0.237 115 R C 2.148 178.308 176.300 -0.233 0.000 1.137 115 R CA 1.914 57.854 56.100 -0.266 0.000 0.951 115 R CB -0.412 29.752 30.300 -0.228 0.000 0.851 115 R HN 0.240 nan 8.270 nan 0.000 0.434 116 M N 0.034 119.481 119.600 -0.255 0.000 2.229 116 M HA 0.036 4.516 4.480 0.000 0.000 0.264 116 M C 2.212 178.440 176.300 -0.119 0.000 1.063 116 M CA 1.718 56.937 55.300 -0.135 0.000 1.114 116 M CB -1.215 31.363 32.600 -0.037 0.000 1.387 116 M HN 0.349 nan 8.290 nan 0.000 0.420 117 A N 0.606 123.319 122.820 -0.178 0.000 1.898 117 A HA -0.169 4.151 4.320 0.000 0.000 0.216 117 A C 2.039 179.543 177.584 -0.134 0.000 1.181 117 A CA 1.877 53.842 52.037 -0.119 0.000 0.620 117 A CB -1.038 17.859 19.000 -0.171 0.000 0.819 117 A HN 0.621 nan 8.150 nan 0.000 0.442 118 N N -0.479 118.115 118.700 -0.176 0.000 2.142 118 N HA -0.117 4.623 4.740 0.000 0.000 0.186 118 N C 1.461 176.840 175.510 -0.218 0.000 1.023 118 N CA 1.016 53.973 53.050 -0.155 0.000 0.852 118 N CB -0.171 38.234 38.487 -0.136 0.000 0.998 118 N HN 0.239 nan 8.380 nan 0.000 0.424 119 L N 1.044 122.120 121.223 -0.246 0.000 2.042 119 L HA -0.110 4.230 4.340 0.000 0.000 0.210 119 L C 2.297 178.668 176.870 -0.831 0.000 1.076 119 L CA 1.517 56.123 54.840 -0.391 0.000 0.749 119 L CB -0.998 40.939 42.059 -0.204 0.000 0.893 119 L HN 0.060 nan 8.230 nan 0.000 0.432 120 S N -1.235 114.166 115.700 -0.499 0.000 2.368 120 S HA -0.199 4.271 4.470 0.000 0.000 0.224 120 S C 1.849 176.238 174.600 -0.351 0.000 1.029 120 S CA 0.791 58.736 58.200 -0.426 0.000 0.988 120 S CB -0.212 62.933 63.200 -0.093 0.000 0.838 120 S HN 0.473 nan 8.310 nan 0.000 0.462 121 Q N 1.185 120.849 119.800 -0.226 0.000 2.152 121 Q HA -0.137 4.204 4.340 0.000 0.000 0.206 121 Q C 1.953 177.853 176.000 -0.167 0.000 0.985 121 Q CA 1.409 57.137 55.803 -0.124 0.000 0.863 121 Q CB -0.422 28.274 28.738 -0.071 0.000 0.904 121 Q HN 0.576 nan 8.270 nan 0.000 0.422 122 I N 0.081 120.469 120.570 -0.303 0.000 2.315 122 I HA -0.272 3.898 4.170 0.000 0.000 0.248 122 I C 1.612 177.662 176.117 -0.112 0.000 1.117 122 I CA 0.877 62.043 61.300 -0.224 0.000 1.404 122 I CB -0.418 37.432 38.000 -0.249 0.000 1.071 122 I HN 0.145 nan 8.210 nan 0.000 0.419 123 Y N 0.110 120.378 120.300 -0.054 0.000 2.509 123 Y HA -0.097 4.453 4.550 0.000 0.000 0.293 123 Y C 2.696 178.560 175.900 -0.060 0.000 1.133 123 Y CA 0.492 58.544 58.100 -0.081 0.000 1.283 123 Y CB -1.662 36.745 38.460 -0.089 0.000 1.001 123 Y HN 0.066 nan 8.280 nan 0.000 0.555 124 T N -0.795 113.782 114.554 0.038 0.000 3.043 124 T HA -0.102 4.248 4.350 0.000 0.000 0.263 124 T C 1.802 176.473 174.700 -0.048 0.000 1.094 124 T CA 1.167 63.266 62.100 -0.002 0.000 1.127 124 T CB 0.113 68.976 68.868 -0.007 0.000 0.905 124 T HN 0.429 nan 8.240 nan 0.000 0.490 125 Q N -0.428 119.354 119.800 -0.030 0.000 2.422 125 Q HA 0.211 4.551 4.340 0.000 0.000 0.255 125 Q C 0.263 176.266 176.000 0.005 0.000 0.864 125 Q CA -0.106 55.673 55.803 -0.040 0.000 0.968 125 Q CB 0.729 29.452 28.738 -0.024 0.000 1.130 125 Q HN 0.202 nan 8.270 nan 0.000 0.556 126 R N 0.138 120.669 120.500 0.052 0.000 2.254 126 R HA 0.371 4.711 4.340 0.000 0.000 0.318 126 R C 0.439 176.806 176.300 0.110 0.000 1.031 126 R CA 0.335 56.504 56.100 0.115 0.000 0.905 126 R CB 1.365 31.781 30.300 0.193 0.000 1.050 126 R HN 0.188 nan 8.270 nan 0.000 0.456 127 A N 3.455 126.354 122.820 0.131 0.000 1.972 127 A HA -0.209 4.111 4.320 0.000 0.000 0.219 127 A C 1.725 179.390 177.584 0.136 0.000 1.169 127 A CA 1.162 53.264 52.037 0.108 0.000 0.635 127 A CB -0.527 18.528 19.000 0.091 0.000 0.810 127 A HN 0.914 nan 8.150 nan 0.000 0.446 128 Y N -2.685 117.622 120.300 0.010 0.000 2.561 128 Y HA 0.387 4.937 4.550 0.000 0.000 0.291 128 Y C 0.599 176.490 175.900 -0.016 0.000 1.141 128 Y CA -0.267 57.831 58.100 -0.003 0.000 1.303 128 Y CB 0.001 38.458 38.460 -0.005 0.000 1.015 128 Y HN 0.054 nan 8.280 nan 0.000 0.547 129 M N 3.361 122.650 119.600 -0.518 0.000 2.238 129 M HA 0.311 4.791 4.480 0.000 0.000 0.350 129 M C -0.254 175.895 176.300 -0.252 0.000 1.138 129 M CA -0.649 54.328 55.300 -0.538 0.000 1.040 129 M CB 1.696 33.982 32.600 -0.523 0.000 1.639 129 M HN 0.381 nan 8.290 nan 0.000 0.451 130 R N 2.844 123.183 120.500 -0.268 0.000 2.500 130 R HA 0.747 5.087 4.340 0.000 0.000 0.277 130 R C -2.771 173.442 176.300 -0.144 0.000 1.026 130 R CA -1.441 54.575 56.100 -0.141 0.000 1.058 130 R CB -0.038 30.197 30.300 -0.108 0.000 1.078 130 R HN 0.246 nan 8.270 nan 0.000 0.509 131 P HA 0.058 nan 4.420 nan 0.000 0.272 131 P C -0.816 176.474 177.300 -0.015 0.000 1.240 131 P CA -0.327 62.812 63.100 0.065 0.000 0.791 131 P CB 0.517 32.256 31.700 0.065 0.000 0.978 132 L N 0.913 122.147 121.223 0.019 0.000 2.289 132 L HA 0.389 4.729 4.340 0.000 0.000 0.285 132 L C 1.404 178.250 176.870 -0.039 0.000 1.049 132 L CA -0.407 54.416 54.840 -0.028 0.000 0.804 132 L CB 0.876 42.932 42.059 -0.006 0.000 1.195 132 L HN 0.498 nan 8.230 nan 0.000 0.428 133 G N 3.787 112.566 108.800 -0.034 0.000 3.284 133 G HA2 0.376 4.336 3.960 0.000 0.000 0.251 133 G HA3 0.376 4.336 3.960 0.000 0.000 0.251 133 G C -0.112 174.761 174.900 -0.045 0.000 0.913 133 G CA 0.004 45.082 45.100 -0.038 0.000 1.947 133 G HN 0.406 nan 8.290 nan 0.000 0.635 134 V N -1.847 118.022 119.914 -0.076 0.000 3.114 134 V HA 0.724 4.845 4.120 0.000 0.000 0.308 134 V C -0.711 175.326 176.094 -0.095 0.000 1.168 134 V CA -1.593 60.671 62.300 -0.059 0.000 1.015 134 V CB 2.191 33.998 31.823 -0.027 0.000 1.050 134 V HN 0.089 nan 8.190 nan 0.000 0.433 135 I N 2.769 123.299 120.570 -0.068 0.000 2.436 135 I HA 0.501 4.671 4.170 0.000 0.000 0.289 135 I C -0.943 175.131 176.117 -0.072 0.000 1.010 135 I CA -0.576 60.691 61.300 -0.056 0.000 1.098 135 I CB 1.939 39.923 38.000 -0.026 0.000 1.266 135 I HN 0.496 nan 8.210 nan 0.000 0.434 136 L N 5.963 127.130 121.223 -0.094 0.000 2.287 136 L HA 0.492 4.833 4.340 0.000 0.000 0.287 136 L C -0.261 176.408 176.870 -0.335 0.000 1.022 136 L CA -0.430 54.231 54.840 -0.298 0.000 0.814 136 L CB 1.407 43.233 42.059 -0.388 0.000 1.217 136 L HN 0.501 nan 8.230 nan 0.000 0.420 137 T N 3.063 117.386 114.554 -0.386 0.000 2.770 137 T HA 0.531 4.881 4.350 0.000 0.000 0.297 137 T C -0.430 174.068 174.700 -0.336 0.000 0.997 137 T CA -0.234 61.731 62.100 -0.225 0.000 0.949 137 T CB 0.242 69.031 68.868 -0.133 0.000 0.941 137 T HN 0.101 nan 8.240 nan 0.000 0.457 138 F N 2.729 122.715 119.950 0.059 0.000 2.422 138 F HA 0.663 5.190 4.527 0.000 0.000 0.333 138 F C 0.475 176.302 175.800 0.045 0.000 1.095 138 F CA -0.869 57.142 58.000 0.018 0.000 1.038 138 F CB 1.502 40.517 39.000 0.024 0.000 1.156 138 F HN 0.339 nan 8.300 nan 0.000 0.483 139 V N -0.195 119.806 119.914 0.145 0.000 3.078 139 V HA 0.978 5.098 4.120 0.000 0.000 0.311 139 V C -0.689 175.451 176.094 0.076 0.000 1.138 139 V CA -0.668 61.703 62.300 0.119 0.000 1.007 139 V CB 1.466 33.349 31.823 0.099 0.000 1.045 139 V HN 1.000 nan 8.190 nan 0.000 0.432 140 S N 0.937 116.707 115.700 0.116 0.000 2.683 140 S HA 0.592 5.062 4.470 0.000 0.000 0.264 140 S C -1.469 173.195 174.600 0.105 0.000 1.066 140 S CA -0.202 58.062 58.200 0.106 0.000 0.846 140 S CB 1.259 64.498 63.200 0.064 0.000 1.114 140 S HN 1.813 nan 8.310 nan 0.000 0.476 141 V N 1.987 121.956 119.914 0.093 0.000 2.276 141 V HA 0.414 4.534 4.120 0.000 0.000 0.268 141 V C -0.120 176.019 176.094 0.075 0.000 1.032 141 V CA -0.376 61.974 62.300 0.083 0.000 0.810 141 V CB 0.005 31.875 31.823 0.079 0.000 1.060 141 V HN 0.942 nan 8.190 nan 0.000 0.446 142 D N 2.637 123.081 120.400 0.074 0.000 2.472 142 D HA -0.031 4.609 4.640 0.000 0.000 0.237 142 D C 1.414 177.748 176.300 0.056 0.000 1.141 142 D CA 0.142 54.177 54.000 0.058 0.000 0.875 142 D CB 0.938 41.771 40.800 0.055 0.000 1.192 142 D HN 0.773 nan 8.370 nan 0.000 0.450 143 E N 3.679 123.912 120.200 0.055 0.000 2.461 143 E HA -0.081 4.269 4.350 0.000 0.000 0.196 143 E C 1.497 178.119 176.600 0.037 0.000 1.129 143 E CA -0.016 56.414 56.400 0.050 0.000 0.902 143 E CB -0.451 29.283 29.700 0.057 0.000 0.963 143 E HN 0.590 nan 8.360 nan 0.000 0.503 144 L N 0.671 121.922 121.223 0.047 0.000 2.612 144 L HA -0.372 3.968 4.340 0.000 0.000 0.217 144 L C 1.415 178.326 176.870 0.069 0.000 1.117 144 L CA 1.362 56.240 54.840 0.064 0.000 0.802 144 L CB -1.865 40.251 42.059 0.095 0.000 0.887 144 L HN 0.652 nan 8.230 nan 0.000 0.445 145 G N -1.417 107.422 108.800 0.065 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 -2.506 172.442 174.900 0.079 0.000 1.338 145 G CA -0.539 44.599 45.100 0.064 0.000 0.883 145 G HN 0.133 nan 8.290 nan 0.000 0.570 146 P HA 0.339 nan 4.420 nan 0.000 0.260 146 P C -0.342 177.017 177.300 0.099 0.000 1.172 146 P CA 0.812 63.958 63.100 0.077 0.000 0.760 146 P CB 0.711 32.444 31.700 0.055 0.000 0.773 147 S N 2.878 118.658 115.700 0.132 0.000 2.541 147 S HA 0.659 5.129 4.470 0.000 0.000 0.280 147 S C -0.525 174.187 174.600 0.187 0.000 1.112 147 S CA -0.518 57.802 58.200 0.200 0.000 0.925 147 S CB 1.022 64.440 63.200 0.363 0.000 1.067 147 S HN 0.231 nan 8.310 nan 0.000 0.479 148 I N 2.860 123.477 120.570 0.079 0.000 2.500 148 I HA 0.399 4.569 4.170 0.000 0.000 0.286 148 I C -1.772 174.315 176.117 -0.050 0.000 1.063 148 I CA -0.497 60.854 61.300 0.085 0.000 1.062 148 I CB 1.383 39.411 38.000 0.048 0.000 1.223 148 I HN 0.577 nan 8.210 nan 0.000 0.435 149 Y N 4.981 125.449 120.300 0.279 0.000 2.373 149 Y HA 0.501 5.051 4.550 0.000 0.000 0.336 149 Y C -0.203 175.940 175.900 0.406 0.000 0.979 149 Y CA -0.723 57.597 58.100 0.367 0.000 1.080 149 Y CB 2.318 40.975 38.460 0.328 0.000 1.190 149 Y HN 0.396 nan 8.280 nan 0.000 0.446 150 K N 2.006 122.727 120.400 0.536 0.000 2.324 150 K HA 0.686 5.006 4.320 0.000 0.000 0.253 150 K C -0.920 175.952 176.600 0.453 0.000 0.932 150 K CA -0.578 55.938 56.287 0.382 0.000 0.799 150 K CB 1.453 34.055 32.500 0.170 0.000 1.154 150 K HN 0.734 nan 8.250 nan 0.000 0.425 151 T N -0.051 114.709 114.554 0.344 0.000 2.887 151 T HA 0.540 4.891 4.350 0.000 0.000 0.288 151 T C -0.685 174.141 174.700 0.210 0.000 1.021 151 T CA -0.813 61.482 62.100 0.325 0.000 1.000 151 T CB 1.499 70.531 68.868 0.273 0.000 1.034 151 T HN 0.654 nan 8.240 nan 0.000 0.467 152 D N 0.767 121.295 120.400 0.214 0.000 2.654 152 D HA 0.519 5.159 4.640 0.000 0.000 0.255 152 D C -2.363 173.882 176.300 -0.092 0.000 1.101 152 D CA -2.275 51.733 54.000 0.014 0.000 1.116 152 D CB 0.307 41.188 40.800 0.134 0.000 1.348 152 D HN 0.234 nan 8.370 nan 0.000 0.609 153 P HA 0.101 nan 4.420 nan 0.000 0.234 153 P C 0.596 177.890 177.300 -0.010 0.000 1.167 153 P CA 1.023 63.981 63.100 -0.237 0.000 0.763 153 P CB 0.089 31.529 31.700 -0.433 0.000 0.835 154 A N -0.797 122.106 122.820 0.137 0.000 2.195 154 A HA 0.461 4.781 4.320 0.000 0.000 0.210 154 A C 1.663 179.355 177.584 0.181 0.000 1.165 154 A CA 0.752 52.934 52.037 0.242 0.000 0.806 154 A CB -0.954 18.277 19.000 0.385 0.000 0.847 154 A HN 0.222 nan 8.150 nan 0.000 0.482 155 G N -2.111 106.785 108.800 0.160 0.000 2.132 155 G HA2 -0.289 3.671 3.960 0.000 0.000 0.234 155 G HA3 -0.289 3.671 3.960 0.000 0.000 0.234 155 G C -0.047 174.986 174.900 0.222 0.000 0.989 155 G CA 0.294 45.465 45.100 0.119 0.000 0.676 155 G HN 0.950 nan 8.290 nan 0.000 0.522 156 Y N 0.848 121.256 120.300 0.181 0.000 2.320 156 Y HA 0.690 5.240 4.550 0.000 0.000 0.324 156 Y C -0.051 176.046 175.900 0.329 0.000 1.190 156 Y CA -1.114 57.123 58.100 0.228 0.000 1.215 156 Y CB 0.915 39.495 38.460 0.200 0.000 1.221 156 Y HN 0.858 nan 8.280 nan 0.000 0.486 157 Y N 3.699 123.640 120.300 -0.598 0.000 2.592 157 Y HA 0.699 5.249 4.550 0.000 0.000 0.334 157 Y C -2.333 173.274 175.900 -0.488 0.000 1.136 157 Y CA -1.481 56.453 58.100 -0.276 0.000 1.042 157 Y CB 0.792 39.247 38.460 -0.009 0.000 1.325 157 Y HN 0.746 nan 8.280 nan 0.000 0.457 158 V N 1.286 120.962 119.914 -0.395 0.000 3.278 158 V HA 0.840 4.960 4.120 0.000 0.000 0.288 158 V C -0.581 175.297 176.094 -0.360 0.000 1.514 158 V CA -0.145 61.827 62.300 -0.547 0.000 1.051 158 V CB 2.089 33.581 31.823 -0.552 0.000 1.163 158 V HN 1.541 nan 8.190 nan 0.000 0.458 159 G N 1.848 110.307 108.800 -0.568 0.000 2.425 159 G HA2 0.640 4.600 3.960 0.000 0.000 0.302 159 G HA3 0.640 4.600 3.960 0.000 0.000 0.302 159 G C -1.740 172.781 174.900 -0.631 0.000 1.159 159 G CA -0.177 44.354 45.100 -0.948 0.000 0.865 159 G HN 0.616 nan 8.290 nan 0.000 0.515 160 Y N -0.618 119.472 120.300 -0.350 0.000 2.570 160 Y HA 0.395 4.946 4.550 0.000 0.000 0.345 160 Y C 1.356 177.178 175.900 -0.130 0.000 1.014 160 Y CA -1.050 56.952 58.100 -0.163 0.000 1.063 160 Y CB 2.566 40.973 38.460 -0.089 0.000 1.272 160 Y HN 0.497 nan 8.280 nan 0.000 0.477 161 K N 1.156 121.610 120.400 0.090 0.000 2.186 161 K HA 0.457 4.778 4.320 0.000 0.000 0.202 161 K C -0.023 176.605 176.600 0.047 0.000 1.052 161 K CA 0.982 57.292 56.287 0.038 0.000 0.965 161 K CB 0.336 32.855 32.500 0.032 0.000 0.746 161 K HN 0.617 nan 8.250 nan 0.000 0.457 162 A N 0.030 122.903 122.820 0.090 0.000 2.567 162 A HA 0.546 4.866 4.320 0.000 0.000 0.291 162 A C -1.093 176.507 177.584 0.027 0.000 1.048 162 A CA -0.570 51.492 52.037 0.041 0.000 0.661 162 A CB 1.756 20.769 19.000 0.022 0.000 1.288 162 A HN -0.066 nan 8.150 nan 0.000 0.424 163 T N -1.293 113.216 114.554 -0.075 0.000 2.749 163 T HA 0.824 5.175 4.350 0.000 0.000 0.310 163 T C -1.517 173.099 174.700 -0.141 0.000 1.496 163 T CA 0.482 62.459 62.100 -0.205 0.000 1.006 163 T CB 1.400 69.864 68.868 -0.674 0.000 1.457 163 T HN 2.495 nan 8.240 nan 0.000 0.497 164 A N 1.222 123.959 122.820 -0.138 0.000 2.572 164 A HA 0.874 5.194 4.320 0.000 0.000 0.295 164 A C -0.907 176.631 177.584 -0.077 0.000 1.072 164 A CA -0.593 51.398 52.037 -0.077 0.000 0.691 164 A CB 2.015 20.999 19.000 -0.027 0.000 1.291 164 A HN 0.838 nan 8.150 nan 0.000 0.404 165 T N -0.137 114.385 114.554 -0.054 0.000 2.956 165 T HA 0.825 5.175 4.350 0.000 0.000 0.312 165 T C -0.059 174.626 174.700 -0.024 0.000 1.151 165 T CA 0.200 62.279 62.100 -0.035 0.000 1.024 165 T CB 1.705 70.545 68.868 -0.047 0.000 1.140 165 T HN 2.526 nan 8.240 nan 0.000 0.473 166 G N 2.670 111.467 108.800 -0.005 0.000 2.347 166 G HA2 0.153 4.113 3.960 0.000 0.000 0.341 166 G HA3 0.153 4.113 3.960 0.000 0.000 0.341 166 G C -2.691 172.213 174.900 0.007 0.000 1.287 166 G CA -0.641 44.453 45.100 -0.009 0.000 0.984 166 G HN 0.498 nan 8.290 nan 0.000 0.526 167 P HA -0.060 nan 4.420 nan 0.000 0.215 167 P C 1.157 178.466 177.300 0.015 0.000 1.163 167 P CA 1.854 64.961 63.100 0.012 0.000 0.894 167 P CB 0.031 31.735 31.700 0.006 0.000 0.791 168 K N -0.202 120.207 120.400 0.015 0.000 2.684 168 K HA 0.057 4.377 4.320 0.000 0.000 0.215 168 K C 1.677 178.289 176.600 0.020 0.000 1.073 168 K CA -0.163 56.135 56.287 0.019 0.000 1.197 168 K CB -0.062 32.452 32.500 0.024 0.000 0.955 168 K HN 0.111 nan 8.250 nan 0.000 0.473 169 Q N 1.578 121.388 119.800 0.016 0.000 2.112 169 Q HA -0.280 4.061 4.340 0.000 0.000 0.206 169 Q C 1.815 177.826 176.000 0.018 0.000 0.987 169 Q CA 1.904 57.715 55.803 0.013 0.000 0.858 169 Q CB 0.201 28.947 28.738 0.012 0.000 0.905 169 Q HN 0.320 nan 8.270 nan 0.000 0.420 170 Q N 0.688 120.501 119.800 0.021 0.000 2.084 170 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 170 Q C 1.675 177.691 176.000 0.027 0.000 0.978 170 Q CA 2.204 58.020 55.803 0.023 0.000 0.844 170 Q CB -0.075 28.675 28.738 0.019 0.000 0.898 170 Q HN 0.450 nan 8.270 nan 0.000 0.426 171 E N -0.255 119.961 120.200 0.027 0.000 2.077 171 E HA -0.111 4.239 4.350 0.000 0.000 0.193 171 E C 1.882 178.506 176.600 0.040 0.000 0.989 171 E CA 1.480 57.898 56.400 0.031 0.000 0.800 171 E CB -0.191 29.525 29.700 0.028 0.000 0.746 171 E HN 0.473 nan 8.360 nan 0.000 0.452 172 I N 0.462 121.056 120.570 0.040 0.000 2.252 172 I HA -0.217 3.953 4.170 0.000 0.000 0.245 172 I C 1.983 178.127 176.117 0.046 0.000 1.102 172 I CA 1.209 62.537 61.300 0.047 0.000 1.385 172 I CB -0.834 37.188 38.000 0.038 0.000 1.064 172 I HN 0.101 nan 8.210 nan 0.000 0.414 173 T N 0.915 115.491 114.554 0.037 0.000 2.674 173 T HA -0.171 4.179 4.350 0.000 0.000 0.265 173 T C 2.030 176.761 174.700 0.052 0.000 1.039 173 T CA 2.421 64.546 62.100 0.041 0.000 1.150 173 T CB -0.634 68.257 68.868 0.038 0.000 0.864 173 T HN 0.561 nan 8.240 nan 0.000 0.427 174 T N 1.495 116.078 114.554 0.049 0.000 2.788 174 T HA -0.152 4.198 4.350 0.000 0.000 0.268 174 T C 1.902 176.642 174.700 0.067 0.000 1.044 174 T CA 1.279 63.410 62.100 0.052 0.000 1.139 174 T CB -0.517 68.376 68.868 0.042 0.000 0.867 174 T HN 0.313 nan 8.240 nan 0.000 0.454 175 N N 1.773 120.517 118.700 0.073 0.000 2.058 175 N HA -0.069 4.671 4.740 0.000 0.000 0.191 175 N C 1.987 177.564 175.510 0.111 0.000 1.037 175 N CA 1.490 54.602 53.050 0.103 0.000 0.848 175 N CB -0.430 38.126 38.487 0.115 0.000 1.021 175 N HN 0.458 nan 8.380 nan 0.000 0.422 176 L N 1.004 122.272 121.223 0.075 0.000 2.079 176 L HA -0.131 4.209 4.340 0.000 0.000 0.210 176 L C 2.460 179.394 176.870 0.106 0.000 1.081 176 L CA 1.195 56.070 54.840 0.059 0.000 0.752 176 L CB -0.443 41.643 42.059 0.045 0.000 0.896 176 L HN 0.241 nan 8.230 nan 0.000 0.433 177 E N 0.229 120.483 120.200 0.089 0.000 2.058 177 E HA -0.230 4.120 4.350 0.000 0.000 0.194 177 E C 1.937 178.591 176.600 0.089 0.000 0.997 177 E CA 1.600 58.050 56.400 0.083 0.000 0.801 177 E CB -0.168 29.570 29.700 0.064 0.000 0.746 177 E HN 0.565 nan 8.360 nan 0.000 0.450 178 N N -0.138 118.619 118.700 0.095 0.000 2.069 178 N HA -0.155 4.585 4.740 0.000 0.000 0.191 178 N C 1.249 176.821 175.510 0.104 0.000 1.031 178 N CA 0.318 53.421 53.050 0.088 0.000 0.852 178 N CB -0.216 38.326 38.487 0.091 0.000 1.018 178 N HN 0.198 nan 8.380 nan 0.000 0.423 187 E N 2.224 122.035 120.200 -0.649 0.000 2.085 187 E HA -0.159 4.191 4.350 0.000 0.000 0.194 187 E C 2.007 178.517 176.600 -0.150 0.000 0.994 187 E CA 2.187 58.232 56.400 -0.590 0.000 0.801 187 E CB -0.072 29.177 29.700 -0.752 0.000 0.743 187 E HN -0.067 nan 8.360 nan 0.000 0.453 188 K N 0.114 120.455 120.400 -0.099 0.000 2.155 188 K HA -0.009 4.311 4.320 0.000 0.000 0.203 188 K C 2.099 178.761 176.600 0.102 0.000 1.052 188 K CA 0.564 56.857 56.287 0.010 0.000 0.948 188 K CB -0.355 32.150 32.500 0.009 0.000 0.728 188 K HN 0.087 nan 8.250 nan 0.000 0.448 189 V N 0.999 120.976 119.914 0.105 0.000 2.358 189 V HA -0.169 3.951 4.120 0.000 0.000 0.246 189 V C 2.431 178.644 176.094 0.197 0.000 1.047 189 V CA 1.174 63.551 62.300 0.129 0.000 1.035 189 V CB -0.388 31.494 31.823 0.099 0.000 0.658 189 V HN -0.062 nan 8.190 nan 0.000 0.452 190 V N 0.012 120.049 119.914 0.206 0.000 2.407 190 V HA -0.269 3.851 4.120 0.000 0.000 0.248 190 V C 2.393 178.585 176.094 0.164 0.000 1.055 190 V CA 2.028 64.449 62.300 0.201 0.000 1.049 190 V CB -0.665 31.318 31.823 0.267 0.000 0.662 190 V HN 0.620 nan 8.190 nan 0.000 0.455 191 E N -0.488 119.797 120.200 0.143 0.000 2.047 191 E HA -0.220 4.130 4.350 0.000 0.000 0.191 191 E C 2.047 178.740 176.600 0.156 0.000 0.987 191 E CA 1.516 57.985 56.400 0.115 0.000 0.799 191 E CB -0.272 29.475 29.700 0.077 0.000 0.752 191 E HN 0.601 nan 8.360 nan 0.000 0.449 192 F N 1.857 121.845 119.950 0.064 0.000 2.091 192 F HA -0.268 4.259 4.527 0.000 0.000 0.299 192 F C 2.172 178.055 175.800 0.139 0.000 1.103 192 F CA 1.628 59.692 58.000 0.106 0.000 1.228 192 F CB -0.542 38.495 39.000 0.061 0.000 0.984 192 F HN -0.039 nan 8.300 nan 0.000 0.477 193 A N 1.051 124.136 122.820 0.442 0.000 1.865 193 A HA -0.199 4.122 4.320 0.000 0.000 0.217 193 A C 2.366 180.021 177.584 0.118 0.000 1.191 193 A CA 2.275 54.482 52.037 0.284 0.000 0.623 193 A CB -1.365 17.757 19.000 0.203 0.000 0.826 193 A HN 0.526 nan 8.150 nan 0.000 0.444 194 I N -0.707 119.916 120.570 0.089 0.000 2.226 194 I HA -0.232 3.938 4.170 0.000 0.000 0.245 194 I C 2.630 178.785 176.117 0.063 0.000 1.100 194 I CA 1.700 63.036 61.300 0.061 0.000 1.374 194 I CB -0.852 37.184 38.000 0.060 0.000 1.057 194 I HN 0.282 nan 8.210 nan 0.000 0.413 195 T N -0.395 114.150 114.554 -0.016 0.000 2.607 195 T HA -0.237 4.113 4.350 0.000 0.000 0.267 195 T C 1.865 176.435 174.700 -0.216 0.000 1.049 195 T CA 1.520 63.538 62.100 -0.137 0.000 1.162 195 T CB -0.462 68.254 68.868 -0.254 0.000 0.863 195 T HN 0.386 nan 8.240 nan 0.000 0.424 196 H N 0.041 118.956 119.070 -0.257 0.000 2.457 196 H HA 0.027 4.583 4.556 0.000 0.000 0.294 196 H C 2.278 177.571 175.328 -0.057 0.000 1.064 196 H CA 1.465 57.385 56.048 -0.213 0.000 1.330 196 H CB -0.264 29.284 29.762 -0.356 0.000 1.395 196 H HN 0.313 nan 8.280 nan 0.000 0.541 197 M N 0.650 120.312 119.600 0.104 0.000 2.117 197 M HA -0.101 4.379 4.480 0.000 0.000 0.262 197 M C 1.970 178.401 176.300 0.218 0.000 1.065 197 M CA 1.390 56.783 55.300 0.156 0.000 1.114 197 M CB -0.250 32.434 32.600 0.140 0.000 1.361 197 M HN 0.089 nan 8.290 nan 0.000 0.408 198 I N 0.200 120.884 120.570 0.189 0.000 2.163 198 I HA -0.283 3.887 4.170 0.000 0.000 0.240 198 I C 1.785 177.882 176.117 -0.032 0.000 1.081 198 I CA 1.342 62.677 61.300 0.059 0.000 1.353 198 I CB -0.843 37.157 38.000 -0.001 0.000 1.054 198 I HN 0.286 nan 8.210 nan 0.000 0.407 199 D N 1.431 121.795 120.400 -0.060 0.000 2.106 199 D HA -0.205 4.435 4.640 0.000 0.000 0.191 199 D C 2.213 178.500 176.300 -0.022 0.000 0.997 199 D CA 1.781 55.739 54.000 -0.070 0.000 0.834 199 D CB -0.440 40.287 40.800 -0.122 0.000 0.956 199 D HN 0.364 nan 8.370 nan 0.000 0.448 200 A N 0.486 123.316 122.820 0.016 0.000 1.902 200 A HA -0.082 4.238 4.320 0.000 0.000 0.217 200 A C 2.292 179.892 177.584 0.027 0.000 1.181 200 A CA 0.955 53.013 52.037 0.036 0.000 0.623 200 A CB -0.660 18.378 19.000 0.063 0.000 0.818 200 A HN 0.231 nan 8.150 nan 0.000 0.443 201 L N -1.154 120.091 121.223 0.036 0.000 2.558 201 L HA 0.157 4.497 4.340 0.000 0.000 0.225 201 L C 1.634 178.486 176.870 -0.031 0.000 1.128 201 L CA 0.454 55.310 54.840 0.026 0.000 0.868 201 L CB -0.403 41.708 42.059 0.087 0.000 1.006 201 L HN 0.589 nan 8.230 nan 0.000 0.454 202 G N 1.219 109.987 108.800 -0.052 0.000 2.283 202 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 202 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 202 G C 0.155 174.971 174.900 -0.140 0.000 1.029 202 G CA 0.695 45.746 45.100 -0.082 0.000 0.840 202 G HN 0.339 nan 8.290 nan 0.000 0.505 203 T N -0.753 113.661 114.554 -0.234 0.000 2.907 203 T HA 0.581 4.931 4.350 0.000 0.000 0.292 203 T C -0.370 173.927 174.700 -0.671 0.000 1.043 203 T CA -0.568 61.289 62.100 -0.405 0.000 1.003 203 T CB 2.411 71.015 68.868 -0.440 0.000 1.084 203 T HN 0.275 nan 8.240 nan 0.000 0.483 204 E N 0.747 120.604 120.200 -0.572 0.000 2.283 204 E HA 0.655 5.005 4.350 0.000 0.000 0.271 204 E C -1.475 174.730 176.600 -0.659 0.000 1.031 204 E CA -0.442 55.669 56.400 -0.482 0.000 0.868 204 E CB 0.642 30.210 29.700 -0.221 0.000 1.094 204 E HN 0.451 nan 8.360 nan 0.000 0.401 205 F N 0.992 120.935 119.950 -0.013 0.000 2.551 205 F HA 0.403 4.930 4.527 0.000 0.000 0.316 205 F C 0.244 176.042 175.800 -0.003 0.000 1.089 205 F CA -0.973 57.023 58.000 -0.007 0.000 0.915 205 F CB 1.993 40.990 39.000 -0.004 0.000 1.186 205 F HN 0.426 nan 8.300 nan 0.000 0.456 206 S N 0.998 116.826 115.700 0.212 0.000 2.690 206 S HA 0.309 4.780 4.470 0.000 0.000 0.291 206 S C 0.846 175.510 174.600 0.106 0.000 1.138 206 S CA -0.782 57.487 58.200 0.116 0.000 1.013 206 S CB 1.602 64.848 63.200 0.077 0.000 1.053 206 S HN 0.827 nan 8.310 nan 0.000 0.539 207 K N 0.840 121.280 120.400 0.068 0.000 2.362 207 K HA -0.114 4.206 4.320 0.000 0.000 0.202 207 K C 0.415 177.037 176.600 0.036 0.000 1.045 207 K CA 1.512 57.828 56.287 0.048 0.000 0.936 207 K CB -0.577 31.945 32.500 0.038 0.000 0.747 207 K HN 0.505 nan 8.250 nan 0.000 0.467 208 N N 0.801 119.527 118.700 0.044 0.000 2.235 208 N HA 0.009 4.749 4.740 0.000 0.000 0.209 208 N C -0.202 175.331 175.510 0.038 0.000 1.122 208 N CA 0.274 53.344 53.050 0.033 0.000 0.845 208 N CB 0.784 39.290 38.487 0.032 0.000 1.004 208 N HN 0.274 nan 8.380 nan 0.000 0.499 209 D N 0.027 120.461 120.400 0.055 0.000 2.379 209 D HA 0.210 4.850 4.640 0.000 0.000 0.208 209 D C 0.686 176.945 176.300 -0.068 0.000 1.065 209 D CA 0.217 54.259 54.000 0.071 0.000 0.848 209 D CB 1.382 42.336 40.800 0.257 0.000 0.949 209 D HN 0.169 nan 8.370 nan 0.000 0.509 210 L N -0.071 121.083 121.223 -0.116 0.000 2.271 210 L HA 0.544 4.885 4.340 0.000 0.000 0.265 210 L C -0.287 176.522 176.870 -0.102 0.000 1.013 210 L CA -0.840 53.876 54.840 -0.205 0.000 0.820 210 L CB 2.321 44.219 42.059 -0.269 0.000 1.352 210 L HN -0.257 nan 8.230 nan 0.000 0.443 211 E N 0.257 120.396 120.200 -0.102 0.000 2.307 211 E HA 0.518 4.868 4.350 0.000 0.000 0.280 211 E C -2.079 174.486 176.600 -0.058 0.000 0.900 211 E CA -0.430 55.935 56.400 -0.058 0.000 0.790 211 E CB 2.367 32.043 29.700 -0.040 0.000 1.261 211 E HN 0.261 nan 8.360 nan 0.000 0.405 212 V N 2.652 122.537 119.914 -0.047 0.000 2.656 212 V HA 0.822 4.942 4.120 0.000 0.000 0.307 212 V C 0.244 176.266 176.094 -0.119 0.000 1.051 212 V CA -0.462 61.805 62.300 -0.055 0.000 0.893 212 V CB 1.902 33.715 31.823 -0.016 0.000 0.999 212 V HN 0.715 nan 8.190 nan 0.000 0.426 213 G N 2.491 111.203 108.800 -0.147 0.000 2.566 213 G HA2 0.699 4.659 3.960 0.000 0.000 0.311 213 G HA3 0.699 4.659 3.960 0.000 0.000 0.311 213 G C -1.444 173.155 174.900 -0.502 0.000 1.322 213 G CA -0.549 44.340 45.100 -0.352 0.000 0.969 213 G HN 0.571 nan 8.290 nan 0.000 0.490 214 V N 0.439 119.684 119.914 -1.116 0.000 2.823 214 V HA 0.848 4.969 4.120 0.000 0.000 0.312 214 V C 0.056 175.508 176.094 -1.070 0.000 1.072 214 V CA -0.877 60.803 62.300 -1.033 0.000 0.937 214 V CB 1.830 32.782 31.823 -1.452 0.000 1.013 214 V HN 1.188 nan 8.190 nan 0.000 0.430 215 A N 2.461 125.041 122.820 -0.400 0.000 2.335 215 A HA 0.904 5.224 4.320 0.000 0.000 0.304 215 A C -0.100 177.448 177.584 -0.060 0.000 1.118 215 A CA -0.235 51.752 52.037 -0.083 0.000 0.757 215 A CB 1.484 20.609 19.000 0.208 0.000 1.188 215 A HN 1.020 nan 8.150 nan 0.000 0.460 216 T N -0.873 113.681 114.554 0.001 0.000 2.858 216 T HA 0.646 4.996 4.350 0.000 0.000 0.285 216 T C -0.097 174.657 174.700 0.089 0.000 1.052 216 T CA -0.939 61.198 62.100 0.062 0.000 1.009 216 T CB 0.873 69.800 68.868 0.099 0.000 1.241 216 T HN 0.610 nan 8.240 nan 0.000 0.542 217 K N 1.613 122.067 120.400 0.089 0.000 2.466 217 K HA 0.170 4.490 4.320 0.000 0.000 0.278 217 K C -0.067 176.584 176.600 0.085 0.000 1.048 217 K CA 0.800 57.136 56.287 0.082 0.000 1.088 217 K CB -1.094 31.451 32.500 0.075 0.000 0.884 217 K HN 0.720 nan 8.250 nan 0.000 0.478 221 F N 5.821 125.815 119.950 0.073 0.000 2.518 221 F HA 0.685 5.212 4.527 0.000 0.000 0.323 221 F C -1.554 174.252 175.800 0.011 0.000 1.129 221 F CA -0.556 57.408 58.000 -0.061 0.000 0.920 221 F CB 0.853 39.818 39.000 -0.059 0.000 1.160 221 F HN 0.430 nan 8.300 nan 0.000 0.440 222 F N 1.907 121.301 119.950 -0.926 0.000 2.629 222 F HA 0.830 5.357 4.527 0.000 0.000 0.316 222 F C -0.827 174.480 175.800 -0.823 0.000 1.081 222 F CA -0.968 56.641 58.000 -0.653 0.000 0.954 222 F CB 1.245 40.012 39.000 -0.390 0.000 1.337 222 F HN 0.501 nan 8.300 nan 0.000 0.474 223 T N 0.003 114.387 114.554 -0.284 0.000 2.925 223 T HA 0.731 5.081 4.350 0.000 0.000 0.285 223 T C -0.524 174.159 174.700 -0.028 0.000 1.021 223 T CA -0.839 61.119 62.100 -0.237 0.000 1.042 223 T CB 1.474 70.280 68.868 -0.104 0.000 1.037 223 T HN 0.771 nan 8.240 nan 0.000 0.481 224 L N 2.205 123.411 121.223 -0.028 0.000 2.439 224 L HA 0.548 4.888 4.340 0.000 0.000 0.259 224 L C 1.072 177.967 176.870 0.041 0.000 1.129 224 L CA -0.986 53.894 54.840 0.066 0.000 0.803 224 L CB 1.298 43.418 42.059 0.101 0.000 1.161 224 L HN 0.986 nan 8.230 nan 0.000 0.462 225 S N 0.075 115.809 115.700 0.057 0.000 2.687 225 S HA 0.486 4.956 4.470 0.000 0.000 0.283 225 S C 0.900 175.521 174.600 0.036 0.000 1.170 225 S CA -0.218 58.003 58.200 0.035 0.000 1.008 225 S CB 1.667 64.887 63.200 0.033 0.000 1.026 225 S HN 0.689 nan 8.310 nan 0.000 0.541 226 A N 0.939 123.773 122.820 0.024 0.000 1.927 226 A HA -0.150 4.170 4.320 0.000 0.000 0.220 226 A C 2.082 179.685 177.584 0.032 0.000 1.185 226 A CA 1.772 53.824 52.037 0.024 0.000 0.639 226 A CB -0.953 18.059 19.000 0.019 0.000 0.820 226 A HN 0.841 nan 8.150 nan 0.000 0.451 227 E N 0.133 120.354 120.200 0.033 0.000 2.107 227 E HA -0.126 4.224 4.350 0.000 0.000 0.191 227 E C 1.763 178.392 176.600 0.049 0.000 0.982 227 E CA 1.243 57.664 56.400 0.035 0.000 0.809 227 E CB -0.696 29.021 29.700 0.029 0.000 0.756 227 E HN 0.832 nan 8.360 nan 0.000 0.459 228 N N 0.689 119.430 118.700 0.068 0.000 2.166 228 N HA -0.096 4.644 4.740 0.000 0.000 0.186 228 N C 1.939 177.510 175.510 0.102 0.000 1.019 228 N CA 0.713 53.826 53.050 0.106 0.000 0.856 228 N CB 0.002 38.586 38.487 0.161 0.000 0.993 228 N HN 0.117 nan 8.380 nan 0.000 0.426 229 I N 1.014 121.632 120.570 0.079 0.000 2.233 229 I HA -0.174 3.996 4.170 0.000 0.000 0.243 229 I C 2.509 178.658 176.117 0.053 0.000 1.093 229 I CA 1.121 62.460 61.300 0.065 0.000 1.380 229 I CB -0.730 37.295 38.000 0.042 0.000 1.067 229 I HN 0.141 nan 8.210 nan 0.000 0.413 230 E N 1.803 122.030 120.200 0.045 0.000 2.086 230 E HA -0.315 4.035 4.350 0.000 0.000 0.200 230 E C 2.046 178.665 176.600 0.032 0.000 1.012 230 E CA 2.091 58.514 56.400 0.037 0.000 0.812 230 E CB -0.299 29.420 29.700 0.031 0.000 0.743 230 E HN 0.461 nan 8.360 nan 0.000 0.453 231 E N -0.786 119.433 120.200 0.031 0.000 2.160 231 E HA -0.265 4.085 4.350 0.000 0.000 0.195 231 E C 2.088 178.696 176.600 0.013 0.000 0.991 231 E CA 1.064 57.475 56.400 0.018 0.000 0.810 231 E CB -0.035 29.675 29.700 0.017 0.000 0.742 231 E HN 0.023 nan 8.360 nan 0.000 0.466 232 R N -0.187 120.330 120.500 0.028 0.000 2.073 232 R HA -0.035 4.305 4.340 0.000 0.000 0.229 232 R C 2.158 178.477 176.300 0.032 0.000 1.120 232 R CA 0.731 56.848 56.100 0.028 0.000 0.967 232 R CB -0.491 29.843 30.300 0.057 0.000 0.862 232 R HN 0.181 nan 8.270 nan 0.000 0.436 233 L N -0.364 120.883 121.223 0.041 0.000 2.083 233 L HA -0.107 4.233 4.340 0.000 0.000 0.209 233 L C 2.132 179.019 176.870 0.029 0.000 1.083 233 L CA 1.314 56.182 54.840 0.046 0.000 0.752 233 L CB -0.706 41.388 42.059 0.058 0.000 0.899 233 L HN -0.001 nan 8.230 nan 0.000 0.433 234 V N -0.476 119.450 119.914 0.021 0.000 2.261 234 V HA -0.302 3.819 4.120 0.000 0.000 0.246 234 V C 2.701 178.798 176.094 0.006 0.000 1.047 234 V CA 1.598 63.905 62.300 0.011 0.000 1.015 234 V CB -1.084 30.744 31.823 0.008 0.000 0.642 234 V HN 0.495 nan 8.190 nan 0.000 0.446 235 A N 0.984 123.806 122.820 0.003 0.000 1.884 235 A HA -0.280 4.040 4.320 0.000 0.000 0.219 235 A C 2.123 179.707 177.584 0.001 0.000 1.197 235 A CA 2.617 54.652 52.037 -0.003 0.000 0.637 235 A CB -0.811 18.182 19.000 -0.011 0.000 0.827 235 A HN 0.753 nan 8.150 nan 0.000 0.450 236 I N -2.157 118.417 120.570 0.008 0.000 2.361 236 I HA -0.014 4.157 4.170 0.000 0.000 0.251 236 I C 2.335 178.450 176.117 -0.003 0.000 1.133 236 I CA 1.586 62.889 61.300 0.004 0.000 1.413 236 I CB -0.675 37.332 38.000 0.010 0.000 1.073 236 I HN 0.169 nan 8.210 nan 0.000 0.424 237 A N 0.966 123.787 122.820 0.001 0.000 1.972 237 A HA -0.120 4.200 4.320 0.000 0.000 0.219 237 A C 1.780 179.361 177.584 -0.007 0.000 1.169 237 A CA 1.367 53.402 52.037 -0.004 0.000 0.635 237 A CB -0.778 18.222 19.000 0.001 0.000 0.810 237 A HN 0.669 nan 8.150 nan 0.000 0.446 238 E N -0.726 119.471 120.200 -0.005 0.000 2.368 238 E HA 0.156 4.506 4.350 0.000 0.000 0.283 238 E C 0.546 177.143 176.600 -0.005 0.000 1.476 238 E CA -0.069 56.328 56.400 -0.005 0.000 1.786 238 E CB 0.099 29.796 29.700 -0.004 0.000 1.518 238 E HN 0.734 nan 8.360 nan 0.000 0.456 239 Q N -0.207 119.588 119.800 -0.008 0.000 2.142 239 Q HA 0.026 4.366 4.340 0.000 0.000 0.216 239 Q C -0.130 175.862 176.000 -0.014 0.000 0.708 239 Q CA -0.069 55.729 55.803 -0.008 0.000 0.879 239 Q CB 0.796 29.531 28.738 -0.006 0.000 1.261 239 Q HN 0.171 nan 8.270 nan 0.000 0.452 240 D N 0.000 120.389 120.400 -0.019 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 240 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683