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 3gpw_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 0.000 177.503 177.584 -0.135 0.000 1.274 6 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 6 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 7 G N -1.078 107.552 108.800 -0.283 0.000 2.708 7 G HA2 0.103 4.063 3.960 0.000 0.000 0.210 7 G HA3 0.103 4.063 3.960 0.000 0.000 0.210 7 G C 0.816 175.512 174.900 -0.340 0.000 1.141 7 G CA 1.246 46.173 45.100 -0.288 0.000 0.788 7 G HN 0.456 nan 8.290 nan 0.000 0.531 8 Y N 1.170 121.338 120.300 -0.219 0.000 2.490 8 Y HA 0.032 4.582 4.550 0.000 0.000 0.281 8 Y C 1.986 177.814 175.900 -0.120 0.000 1.174 8 Y CA -0.309 57.600 58.100 -0.319 0.000 1.295 8 Y CB 0.145 38.504 38.460 -0.168 0.000 1.062 8 Y HN 0.367 nan 8.280 nan 0.000 0.522 9 D N -0.194 120.258 120.400 0.088 0.000 2.390 9 D HA -0.112 4.528 4.640 0.000 0.000 0.235 9 D C 1.018 177.424 176.300 0.177 0.000 1.040 9 D CA 0.484 54.562 54.000 0.130 0.000 0.923 9 D CB -0.078 40.802 40.800 0.133 0.000 0.886 9 D HN 0.328 nan 8.370 nan 0.000 0.532 10 R N -1.049 119.543 120.500 0.154 0.000 2.509 10 R HA 0.207 4.547 4.340 0.000 0.000 0.297 10 R C 1.006 177.555 176.300 0.415 0.000 0.951 10 R CA -0.192 56.048 56.100 0.234 0.000 1.103 10 R CB 0.300 30.674 30.300 0.123 0.000 1.283 10 R HN 0.404 nan 8.270 nan 0.000 0.534 11 H N 0.156 119.330 119.070 0.173 0.000 2.545 11 H HA 0.219 4.775 4.556 0.000 0.000 0.283 11 H C 1.102 176.479 175.328 0.082 0.000 0.997 11 H CA 0.128 56.260 56.048 0.140 0.000 1.269 11 H CB 0.887 30.730 29.762 0.134 0.000 1.451 11 H HN 0.042 nan 8.280 nan 0.000 0.508 12 I N -0.430 120.259 120.570 0.199 0.000 3.133 12 I HA 0.406 4.577 4.170 0.000 0.000 0.311 12 I C 0.846 176.998 176.117 0.059 0.000 1.072 12 I CA -0.918 60.441 61.300 0.100 0.000 1.015 12 I CB 1.994 40.037 38.000 0.072 0.000 1.233 12 I HN -0.048 nan 8.210 nan 0.000 0.473 13 T N -1.254 113.306 114.554 0.010 0.000 3.440 13 T HA 0.425 4.775 4.350 0.000 0.000 0.308 13 T C 0.645 175.267 174.700 -0.130 0.000 1.249 13 T CA 0.705 62.773 62.100 -0.054 0.000 0.903 13 T CB 0.466 69.298 68.868 -0.059 0.000 2.240 13 T HN 0.934 nan 8.240 nan 0.000 0.546 14 E N -0.243 119.964 120.200 0.011 0.000 3.948 14 E HA -0.223 4.127 4.350 0.000 0.000 0.200 14 E C -0.881 175.729 176.600 0.018 0.000 1.198 14 E CA 1.898 58.299 56.400 0.003 0.000 2.232 14 E CB -1.083 28.607 29.700 -0.016 0.000 1.824 14 E HN 0.558 nan 8.360 nan 0.000 0.346 15 F N -1.408 118.562 119.950 0.033 0.000 2.641 15 F HA 0.234 4.761 4.527 0.000 0.000 0.308 15 F C 0.849 176.672 175.800 0.039 0.000 1.105 15 F CA 0.067 58.077 58.000 0.016 0.000 0.964 15 F CB 1.650 40.654 39.000 0.008 0.000 1.294 15 F HN 0.192 nan 8.300 nan 0.000 0.442 16 S N 0.970 116.823 115.700 0.256 0.000 2.433 16 S HA 0.104 4.574 4.470 0.000 0.000 0.216 16 S C 1.323 176.016 174.600 0.155 0.000 1.031 16 S CA 0.395 58.722 58.200 0.211 0.000 0.931 16 S CB -0.107 63.251 63.200 0.264 0.000 0.875 16 S HN 0.641 nan 8.310 nan 0.000 0.553 17 K N 2.153 122.533 120.400 -0.034 0.000 2.361 17 K HA 0.143 4.463 4.320 0.000 0.000 0.196 17 K C 0.959 177.559 176.600 0.000 0.000 1.039 17 K CA 0.622 56.903 56.287 -0.010 0.000 1.001 17 K CB -0.158 32.335 32.500 -0.011 0.000 0.795 17 K HN 0.606 nan 8.250 nan 0.000 0.495 18 S N 1.226 116.924 115.700 -0.004 0.000 3.243 18 S HA -0.223 4.247 4.470 0.000 0.000 0.266 18 S C 1.150 175.737 174.600 -0.021 0.000 0.540 18 S CA 0.433 58.594 58.200 -0.064 0.000 1.320 18 S CB -2.301 60.791 63.200 -0.181 0.000 0.710 18 S HN 0.539 nan 8.310 nan 0.000 0.316 19 G N 0.316 109.113 108.800 -0.005 0.000 2.475 19 G HA2 -0.349 3.612 3.960 0.000 0.000 0.321 19 G HA3 -0.349 3.612 3.960 0.000 0.000 0.321 19 G C 0.302 175.278 174.900 0.126 0.000 0.922 19 G CA 1.096 46.174 45.100 -0.037 0.000 0.843 19 G HN 0.826 nan 8.290 nan 0.000 0.511 20 R N -1.495 119.036 120.500 0.052 0.000 2.758 20 R HA 0.725 5.065 4.340 0.000 0.000 0.265 20 R C 0.028 176.242 176.300 -0.143 0.000 1.016 20 R CA -0.950 55.076 56.100 -0.124 0.000 1.040 20 R CB 1.146 31.177 30.300 -0.450 0.000 1.152 20 R HN 0.122 nan 8.270 nan 0.000 0.503 21 L N 2.883 123.967 121.223 -0.231 0.000 2.445 21 L HA 0.268 4.608 4.340 0.000 0.000 0.252 21 L C 0.030 176.750 176.870 -0.250 0.000 1.105 21 L CA -0.390 54.335 54.840 -0.192 0.000 0.943 21 L CB 0.587 42.566 42.059 -0.134 0.000 1.277 21 L HN 0.708 nan 8.230 nan 0.000 0.465 22 Y N -0.005 120.178 120.300 -0.196 0.000 2.181 22 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 22 Y C 2.508 178.011 175.900 -0.661 0.000 1.179 22 Y CA 1.384 59.180 58.100 -0.507 0.000 1.179 22 Y CB -0.066 38.063 38.460 -0.552 0.000 0.973 22 Y HN 0.547 nan 8.280 nan 0.000 0.519 23 Q N -0.346 119.355 119.800 -0.165 0.000 2.181 23 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 23 Q C 2.511 178.520 176.000 0.015 0.000 0.980 23 Q CA 1.304 57.082 55.803 -0.042 0.000 0.862 23 Q CB -0.646 28.116 28.738 0.041 0.000 0.905 23 Q HN 0.419 nan 8.270 nan 0.000 0.429 24 V N 0.917 120.836 119.914 0.009 0.000 2.453 24 V HA -0.196 3.924 4.120 0.000 0.000 0.247 24 V C 2.037 178.283 176.094 0.254 0.000 1.048 24 V CA 1.504 63.871 62.300 0.112 0.000 1.049 24 V CB -0.353 31.540 31.823 0.116 0.000 0.672 24 V HN 0.367 nan 8.190 nan 0.000 0.457 25 E N -0.534 119.738 120.200 0.120 0.000 2.072 25 E HA -0.199 4.151 4.350 0.000 0.000 0.191 25 E C 2.169 178.983 176.600 0.357 0.000 0.985 25 E CA 1.442 57.954 56.400 0.186 0.000 0.801 25 E CB -0.192 29.515 29.700 0.011 0.000 0.750 25 E HN 0.634 nan 8.360 nan 0.000 0.452 26 Y N 0.333 120.759 120.300 0.210 0.000 2.421 26 Y HA -0.005 4.546 4.550 0.000 0.000 0.292 26 Y C 2.213 178.196 175.900 0.139 0.000 1.136 26 Y CA 0.372 58.568 58.100 0.161 0.000 1.255 26 Y CB -0.923 37.617 38.460 0.133 0.000 0.991 26 Y HN 0.040 nan 8.280 nan 0.000 0.552 27 A N -0.564 122.422 122.820 0.277 0.000 1.929 27 A HA -0.113 4.207 4.320 0.000 0.000 0.216 27 A C 1.996 179.643 177.584 0.104 0.000 1.176 27 A CA 0.891 53.009 52.037 0.135 0.000 0.628 27 A CB -1.184 17.846 19.000 0.051 0.000 0.816 27 A HN 0.315 nan 8.150 nan 0.000 0.444 28 F N 0.160 120.170 119.950 0.100 0.000 2.161 28 F HA -0.158 4.369 4.527 0.000 0.000 0.300 28 F C 2.286 178.134 175.800 0.080 0.000 1.089 28 F CA 1.905 59.953 58.000 0.079 0.000 1.282 28 F CB -0.047 38.995 39.000 0.069 0.000 1.010 28 F HN 0.057 nan 8.300 nan 0.000 0.485 29 K N 0.421 121.000 120.400 0.298 0.000 2.057 29 K HA -0.099 4.221 4.320 0.000 0.000 0.207 29 K C 2.147 178.820 176.600 0.121 0.000 1.049 29 K CA 1.239 57.641 56.287 0.191 0.000 0.931 29 K CB -0.829 31.778 32.500 0.178 0.000 0.714 29 K HN 0.165 nan 8.250 nan 0.000 0.440 30 A N 0.062 122.946 122.820 0.108 0.000 2.019 30 A HA -0.172 4.148 4.320 0.000 0.000 0.219 30 A C 2.113 179.725 177.584 0.047 0.000 1.164 30 A CA 2.296 54.371 52.037 0.064 0.000 0.644 30 A CB -1.265 17.767 19.000 0.054 0.000 0.805 30 A HN 0.560 nan 8.150 nan 0.000 0.449 31 T N -2.061 112.521 114.554 0.046 0.000 2.849 31 T HA -0.132 4.218 4.350 0.000 0.000 0.270 31 T C 1.322 176.036 174.700 0.022 0.000 1.066 31 T CA 1.610 63.726 62.100 0.026 0.000 1.130 31 T CB -0.472 68.408 68.868 0.020 0.000 0.864 31 T HN 0.388 nan 8.240 nan 0.000 0.481 32 N N 0.955 119.677 118.700 0.037 0.000 2.336 32 N HA 0.068 4.808 4.740 0.000 0.000 0.189 32 N C 1.166 176.678 175.510 0.004 0.000 1.113 32 N CA 0.068 53.129 53.050 0.018 0.000 0.858 32 N CB -0.173 38.335 38.487 0.035 0.000 0.970 32 N HN 0.619 nan 8.380 nan 0.000 0.471 33 Q N 1.049 120.856 119.800 0.011 0.000 2.442 33 Q HA -0.022 4.318 4.340 0.000 0.000 0.185 33 Q C -0.350 175.646 176.000 -0.006 0.000 0.869 33 Q CA 0.588 56.397 55.803 0.010 0.000 1.064 33 Q CB -0.771 27.981 28.738 0.023 0.000 1.087 33 Q HN 0.292 nan 8.270 nan 0.000 0.532 34 N N -0.376 118.287 118.700 -0.062 0.000 3.560 34 N HA 0.052 4.792 4.740 0.000 0.000 0.139 34 N C -1.417 174.053 175.510 -0.066 0.000 0.998 34 N CA -0.186 52.837 53.050 -0.045 0.000 2.848 34 N CB 0.327 38.800 38.487 -0.023 0.000 1.325 34 N HN 0.066 nan 8.380 nan 0.000 0.781 35 I N 0.900 121.402 120.570 -0.112 0.000 2.530 35 I HA 0.426 4.596 4.170 0.000 0.000 0.297 35 I C -0.582 175.477 176.117 -0.097 0.000 1.011 35 I CA -0.670 60.550 61.300 -0.134 0.000 1.107 35 I CB 1.843 39.678 38.000 -0.274 0.000 1.285 35 I HN 0.114 nan 8.210 nan 0.000 0.436 36 N N 3.535 122.198 118.700 -0.063 0.000 2.370 36 N HA 0.558 5.298 4.740 0.000 0.000 0.303 36 N C -0.876 174.600 175.510 -0.056 0.000 1.103 36 N CA -0.304 52.721 53.050 -0.041 0.000 0.848 36 N CB 2.500 40.987 38.487 -0.000 0.000 1.235 36 N HN 0.702 nan 8.380 nan 0.000 0.496 37 S N 0.114 115.784 115.700 -0.050 0.000 2.588 37 S HA 0.822 5.292 4.470 0.000 0.000 0.275 37 S C -1.084 173.490 174.600 -0.044 0.000 1.130 37 S CA -0.810 57.358 58.200 -0.053 0.000 0.855 37 S CB 1.725 64.892 63.200 -0.055 0.000 1.116 37 S HN 0.463 nan 8.310 nan 0.000 0.472 38 L N -1.406 119.794 121.223 -0.038 0.000 2.540 38 L HA 1.079 5.419 4.340 0.000 0.000 0.256 38 L C -0.921 175.935 176.870 -0.023 0.000 1.001 38 L CA -0.943 53.878 54.840 -0.031 0.000 0.843 38 L CB 1.325 43.383 42.059 -0.002 0.000 1.436 38 L HN 1.217 nan 8.230 nan 0.000 0.410 39 A N 1.444 124.246 122.820 -0.030 0.000 2.449 39 A HA 0.964 5.284 4.320 0.000 0.000 0.302 39 A C -0.866 176.713 177.584 -0.008 0.000 1.048 39 A CA -0.129 51.899 52.037 -0.015 0.000 0.708 39 A CB 1.905 20.889 19.000 -0.026 0.000 1.274 39 A HN 1.940 nan 8.150 nan 0.000 0.410 40 V N -0.724 119.189 119.914 -0.001 0.000 3.007 40 V HA 0.763 4.883 4.120 0.000 0.000 0.311 40 V C -0.646 175.425 176.094 -0.038 0.000 1.120 40 V CA -1.198 61.081 62.300 -0.035 0.000 0.980 40 V CB 1.800 33.581 31.823 -0.070 0.000 1.033 40 V HN 0.922 nan 8.190 nan 0.000 0.429 41 R N 1.591 122.055 120.500 -0.061 0.000 2.407 41 R HA 0.725 5.065 4.340 0.000 0.000 0.303 41 R C 0.485 176.744 176.300 -0.069 0.000 0.981 41 R CA -0.047 56.031 56.100 -0.036 0.000 0.905 41 R CB 1.993 32.283 30.300 -0.016 0.000 1.099 41 R HN 1.101 nan 8.270 nan 0.000 0.459 42 G N 0.827 109.612 108.800 -0.025 0.000 2.574 42 G HA2 0.063 4.023 3.960 0.000 0.000 0.248 42 G HA3 0.063 4.023 3.960 0.000 0.000 0.248 42 G C 0.284 175.181 174.900 -0.005 0.000 1.422 42 G CA -0.393 44.694 45.100 -0.023 0.000 1.051 42 G HN 0.521 nan 8.290 nan 0.000 0.560 43 K N -0.842 119.566 120.400 0.013 0.000 2.116 43 K HA -0.016 4.304 4.320 0.000 0.000 0.203 43 K C 0.354 176.977 176.600 0.038 0.000 1.052 43 K CA 1.591 57.890 56.287 0.019 0.000 0.952 43 K CB 0.203 32.716 32.500 0.023 0.000 0.729 43 K HN 0.544 nan 8.250 nan 0.000 0.446 44 D N -0.725 119.710 120.400 0.059 0.000 2.914 44 D HA 0.083 4.723 4.640 0.000 0.000 0.349 44 D C -0.441 175.912 176.300 0.089 0.000 1.540 44 D CA -0.626 53.416 54.000 0.071 0.000 0.778 44 D CB -0.862 39.983 40.800 0.075 0.000 1.213 44 D HN 0.215 nan 8.370 nan 0.000 0.451 45 C N -1.886 117.463 119.300 0.082 0.000 3.320 45 C HA 0.946 5.406 4.460 0.000 0.000 0.335 45 C C -0.975 174.047 174.990 0.053 0.000 1.430 45 C CA -0.499 58.567 59.018 0.079 0.000 1.271 45 C CB 1.570 29.391 27.740 0.134 0.000 1.609 45 C HN 0.144 nan 8.230 nan 0.000 0.457 46 T N 1.169 115.743 114.554 0.033 0.000 2.991 46 T HA 0.650 5.000 4.350 0.000 0.000 0.303 46 T C -0.914 173.792 174.700 0.011 0.000 1.015 46 T CA -0.316 61.805 62.100 0.035 0.000 1.007 46 T CB 1.560 70.467 68.868 0.064 0.000 1.034 46 T HN 0.882 nan 8.240 nan 0.000 0.446 47 V N 3.297 123.221 119.914 0.017 0.000 2.628 47 V HA 0.827 4.947 4.120 0.000 0.000 0.306 47 V C -0.304 175.801 176.094 0.019 0.000 1.045 47 V CA -0.917 61.386 62.300 0.005 0.000 0.905 47 V CB 1.899 33.746 31.823 0.040 0.000 0.997 47 V HN 0.816 nan 8.190 nan 0.000 0.436 48 V N 2.261 122.183 119.914 0.014 0.000 2.525 48 V HA 0.743 4.864 4.120 0.000 0.000 0.299 48 V C -0.984 175.106 176.094 -0.006 0.000 1.034 48 V CA -0.595 61.714 62.300 0.016 0.000 0.863 48 V CB 1.456 33.306 31.823 0.045 0.000 0.999 48 V HN 0.586 nan 8.190 nan 0.000 0.423 49 I N 3.814 124.373 120.570 -0.020 0.000 2.493 49 I HA 0.824 4.995 4.170 0.000 0.000 0.298 49 I C 0.259 176.333 176.117 -0.071 0.000 0.998 49 I CA 0.169 61.437 61.300 -0.054 0.000 1.137 49 I CB 2.043 40.005 38.000 -0.063 0.000 1.310 49 I HN 0.930 nan 8.210 nan 0.000 0.445 50 S N 4.591 120.231 115.700 -0.099 0.000 2.572 50 S HA 0.453 4.923 4.470 0.000 0.000 0.274 50 S C -1.056 173.458 174.600 -0.142 0.000 1.150 50 S CA -0.753 57.387 58.200 -0.100 0.000 0.944 50 S CB 0.920 64.088 63.200 -0.053 0.000 1.071 50 S HN 0.557 nan 8.310 nan 0.000 0.479 51 Q N 2.381 122.092 119.800 -0.150 0.000 2.395 51 Q HA 0.193 4.533 4.340 0.000 0.000 0.271 51 Q C -0.423 175.524 176.000 -0.088 0.000 1.026 51 Q CA 0.418 56.133 55.803 -0.147 0.000 0.900 51 Q CB 0.560 29.261 28.738 -0.062 0.000 1.266 51 Q HN 0.482 nan 8.270 nan 0.000 0.430 52 K N 2.367 122.732 120.400 -0.058 0.000 2.413 52 K HA 0.308 4.628 4.320 0.000 0.000 0.257 52 K C -1.329 175.281 176.600 0.016 0.000 0.946 52 K CA -0.490 55.792 56.287 -0.008 0.000 0.823 52 K CB 0.800 33.296 32.500 -0.006 0.000 1.109 52 K HN 0.344 nan 8.250 nan 0.000 0.427 53 K N 3.412 123.828 120.400 0.026 0.000 2.535 53 K HA 0.315 4.636 4.320 0.000 0.000 0.253 53 K C -1.249 175.377 176.600 0.044 0.000 0.953 53 K CA -0.865 55.442 56.287 0.033 0.000 0.863 53 K CB 2.220 34.733 32.500 0.021 0.000 1.111 53 K HN 0.227 nan 8.250 nan 0.000 0.431 54 V N 4.981 124.919 119.914 0.039 0.000 2.266 54 V HA 0.138 4.258 4.120 0.000 0.000 0.271 54 V C -0.975 175.137 176.094 0.030 0.000 1.032 54 V CA -1.094 61.228 62.300 0.037 0.000 0.806 54 V CB 0.622 32.464 31.823 0.031 0.000 1.052 54 V HN 0.782 nan 8.190 nan 0.000 0.449 55 P HA -0.039 nan 4.420 nan 0.000 0.212 55 P C 0.395 177.707 177.300 0.019 0.000 1.180 55 P CA 0.554 63.668 63.100 0.023 0.000 0.902 55 P CB 0.304 32.018 31.700 0.023 0.000 0.778 56 D N 0.611 121.023 120.400 0.020 0.000 2.450 56 D HA -0.020 4.620 4.640 0.000 0.000 0.247 56 D C 1.054 177.362 176.300 0.014 0.000 1.162 56 D CA 0.248 54.258 54.000 0.016 0.000 0.879 56 D CB 0.893 41.702 40.800 0.015 0.000 1.163 56 D HN 0.051 nan 8.370 nan 0.000 0.472 57 K N 3.021 123.428 120.400 0.012 0.000 2.365 57 K HA 0.009 4.329 4.320 0.000 0.000 0.199 57 K C 1.580 178.185 176.600 0.009 0.000 1.045 57 K CA 0.406 56.699 56.287 0.010 0.000 0.962 57 K CB 0.294 32.799 32.500 0.009 0.000 0.759 57 K HN 0.477 nan 8.250 nan 0.000 0.469 58 L N 1.108 122.336 121.223 0.008 0.000 2.554 58 L HA 0.067 4.407 4.340 0.000 0.000 0.226 58 L C 0.739 177.613 176.870 0.007 0.000 1.137 58 L CA 0.058 54.902 54.840 0.007 0.000 0.863 58 L CB -0.142 41.920 42.059 0.006 0.000 0.985 58 L HN 0.087 nan 8.230 nan 0.000 0.451 59 L N 0.065 121.293 121.223 0.008 0.000 2.418 59 L HA 0.147 4.487 4.340 0.000 0.000 0.265 59 L C 0.180 177.054 176.870 0.005 0.000 1.143 59 L CA -0.328 54.516 54.840 0.008 0.000 0.809 59 L CB 0.705 42.771 42.059 0.012 0.000 1.124 59 L HN -0.093 nan 8.230 nan 0.000 0.456 60 D N 3.167 123.568 120.400 0.002 0.000 2.441 60 D HA 0.188 4.828 4.640 0.000 0.000 0.221 60 D C -1.717 174.581 176.300 -0.002 0.000 1.156 60 D CA -2.125 51.875 54.000 -0.000 0.000 0.896 60 D CB 1.436 42.233 40.800 -0.004 0.000 1.028 60 D HN 0.141 nan 8.370 nan 0.000 0.509 61 P HA -0.208 nan 4.420 nan 0.000 0.218 61 P C 1.310 178.607 177.300 -0.006 0.000 1.150 61 P CA 1.758 64.860 63.100 0.003 0.000 0.841 61 P CB 0.035 31.739 31.700 0.007 0.000 0.784 62 T N -4.574 109.974 114.554 -0.010 0.000 2.929 62 T HA -0.124 4.226 4.350 0.000 0.000 0.271 62 T C 1.538 176.219 174.700 -0.031 0.000 1.085 62 T CA 1.745 63.835 62.100 -0.017 0.000 1.125 62 T CB -1.489 67.372 68.868 -0.012 0.000 0.874 62 T HN 0.241 nan 8.240 nan 0.000 0.494 63 T N -0.715 113.820 114.554 -0.032 0.000 3.086 63 T HA 0.365 4.715 4.350 0.000 0.000 0.250 63 T C 0.335 174.992 174.700 -0.071 0.000 1.074 63 T CA -0.478 61.593 62.100 -0.048 0.000 0.988 63 T CB -0.256 68.592 68.868 -0.034 0.000 0.988 63 T HN 0.208 nan 8.240 nan 0.000 0.530 64 V N 2.249 122.130 119.914 -0.055 0.000 2.318 64 V HA 0.673 4.793 4.120 0.000 0.000 0.271 64 V C -0.040 176.010 176.094 -0.073 0.000 1.030 64 V CA -0.414 61.853 62.300 -0.055 0.000 0.844 64 V CB 0.455 32.285 31.823 0.012 0.000 1.015 64 V HN 0.512 nan 8.190 nan 0.000 0.460 65 S N 3.675 119.255 115.700 -0.199 0.000 2.550 65 S HA 0.661 5.131 4.470 0.000 0.000 0.270 65 S C -0.955 173.373 174.600 -0.453 0.000 1.145 65 S CA -0.372 57.699 58.200 -0.216 0.000 0.852 65 S CB 1.506 64.544 63.200 -0.270 0.000 1.119 65 S HN 0.502 nan 8.310 nan 0.000 0.465 66 Y N 2.128 122.283 120.300 -0.241 0.000 2.682 66 Y HA 0.528 5.078 4.550 0.000 0.000 0.251 66 Y C 0.023 175.815 175.900 -0.181 0.000 1.172 66 Y CA -0.256 57.746 58.100 -0.164 0.000 1.186 66 Y CB 0.576 39.024 38.460 -0.021 0.000 1.216 66 Y HN 0.439 nan 8.280 nan 0.000 0.540 67 I N 0.485 120.889 120.570 -0.278 0.000 2.441 67 I HA 0.370 4.540 4.170 0.000 0.000 0.295 67 I C -1.063 174.828 176.117 -0.375 0.000 0.994 67 I CA -0.676 60.551 61.300 -0.121 0.000 1.144 67 I CB 1.640 39.640 38.000 0.000 0.000 1.314 67 I HN -0.134 nan 8.210 nan 0.000 0.445 68 F N 3.323 123.290 119.950 0.029 0.000 2.565 68 F HA 0.360 4.887 4.527 0.000 0.000 0.313 68 F C -0.259 175.552 175.800 0.018 0.000 1.091 68 F CA -0.711 57.301 58.000 0.021 0.000 0.915 68 F CB 1.647 40.633 39.000 -0.023 0.000 1.208 68 F HN 0.275 nan 8.300 nan 0.000 0.453 69 C N 4.219 123.681 119.300 0.271 0.000 2.227 69 C HA 0.353 4.813 4.460 0.000 0.000 0.333 69 C C 1.923 176.987 174.990 0.124 0.000 1.145 69 C CA -0.467 58.680 59.018 0.215 0.000 1.643 69 C CB -1.392 26.519 27.740 0.284 0.000 2.185 69 C HN 0.825 nan 8.230 nan 0.000 0.497 70 I N 2.161 122.748 120.570 0.028 0.000 2.333 70 I HA -0.033 4.137 4.170 0.000 0.000 0.246 70 I C 1.425 177.556 176.117 0.024 0.000 1.106 70 I CA 1.178 62.495 61.300 0.028 0.000 1.411 70 I CB 0.018 38.030 38.000 0.020 0.000 1.082 70 I HN 0.759 nan 8.210 nan 0.000 0.420 71 S N -1.160 114.553 115.700 0.022 0.000 2.688 71 S HA 0.363 4.833 4.470 0.000 0.000 0.275 71 S C 0.401 175.050 174.600 0.082 0.000 1.175 71 S CA -0.871 57.353 58.200 0.040 0.000 0.818 71 S CB 1.915 65.121 63.200 0.009 0.000 1.157 71 S HN 0.019 nan 8.310 nan 0.000 0.482 72 R N 0.719 121.272 120.500 0.087 0.000 2.139 72 R HA -0.065 4.275 4.340 0.000 0.000 0.243 72 R C 1.877 178.264 176.300 0.144 0.000 1.145 72 R CA 2.899 59.068 56.100 0.115 0.000 0.976 72 R CB -1.145 29.210 30.300 0.091 0.000 0.866 72 R HN 0.902 nan 8.270 nan 0.000 0.449 73 T N -3.454 111.164 114.554 0.105 0.000 3.001 73 T HA 0.354 4.704 4.350 0.000 0.000 0.251 73 T C 0.750 175.492 174.700 0.071 0.000 1.040 73 T CA -0.269 61.898 62.100 0.111 0.000 0.985 73 T CB 0.169 69.083 68.868 0.077 0.000 1.011 73 T HN 0.049 nan 8.240 nan 0.000 0.509 74 I N 1.874 122.435 120.570 -0.014 0.000 2.404 74 I HA 0.639 4.809 4.170 0.000 0.000 0.293 74 I C 0.378 176.224 176.117 -0.451 0.000 0.992 74 I CA -1.178 60.038 61.300 -0.141 0.000 1.149 74 I CB 1.839 39.787 38.000 -0.087 0.000 1.315 74 I HN 0.251 nan 8.210 nan 0.000 0.446 75 G N 6.278 114.537 108.800 -0.901 0.000 2.453 75 G HA2 0.736 4.696 3.960 0.000 0.000 0.323 75 G HA3 0.736 4.696 3.960 0.000 0.000 0.323 75 G C -1.141 173.409 174.900 -0.583 0.000 1.198 75 G CA -0.604 43.498 45.100 -1.663 0.000 0.959 75 G HN 0.557 nan 8.290 nan 0.000 0.482 76 M N 2.706 122.107 119.600 -0.331 0.000 2.271 76 M HA 0.573 5.053 4.480 0.000 0.000 0.285 76 M C -1.830 174.441 176.300 -0.048 0.000 1.059 76 M CA -0.838 54.325 55.300 -0.229 0.000 0.940 76 M CB 2.203 34.645 32.600 -0.263 0.000 1.636 76 M HN 0.471 nan 8.290 nan 0.000 0.460 77 V N 5.881 125.737 119.914 -0.096 0.000 2.483 77 V HA 0.724 4.845 4.120 0.000 0.000 0.295 77 V C -1.226 174.870 176.094 0.003 0.000 1.035 77 V CA -0.341 61.976 62.300 0.028 0.000 0.896 77 V CB 2.033 33.860 31.823 0.007 0.000 0.986 77 V HN 0.739 nan 8.190 nan 0.000 0.447 78 V N 5.859 125.865 119.914 0.153 0.000 2.495 78 V HA 0.489 4.609 4.120 0.000 0.000 0.298 78 V C -0.309 175.867 176.094 0.138 0.000 1.031 78 V CA -0.730 61.650 62.300 0.134 0.000 0.871 78 V CB 1.866 33.833 31.823 0.239 0.000 0.988 78 V HN 0.956 nan 8.190 nan 0.000 0.432 79 N N 3.206 121.928 118.700 0.037 0.000 2.501 79 N HA 0.739 5.479 4.740 0.000 0.000 0.245 79 N C 0.086 175.604 175.510 0.014 0.000 0.974 79 N CA 0.289 53.332 53.050 -0.012 0.000 0.941 79 N CB 1.570 40.038 38.487 -0.032 0.000 1.122 79 N HN 1.125 nan 8.380 nan 0.000 0.507 80 G N 1.933 110.755 108.800 0.036 0.000 2.352 80 G HA2 0.074 4.034 3.960 0.000 0.000 0.302 80 G HA3 0.074 4.034 3.960 0.000 0.000 0.302 80 G C -3.190 171.809 174.900 0.165 0.000 1.370 80 G CA -1.026 44.114 45.100 0.066 0.000 0.918 80 G HN 0.172 nan 8.290 nan 0.000 0.610 81 P HA 0.135 nan 4.420 nan 0.000 0.264 81 P C 1.051 178.468 177.300 0.195 0.000 1.179 81 P CA -0.272 62.919 63.100 0.152 0.000 0.763 81 P CB 0.664 32.411 31.700 0.077 0.000 0.806 82 I N 6.764 127.449 120.570 0.191 0.000 2.226 82 I HA -0.110 4.060 4.170 0.000 0.000 0.245 82 I C -0.827 175.310 176.117 0.033 0.000 1.100 82 I CA 1.459 62.796 61.300 0.062 0.000 1.374 82 I CB -1.365 36.593 38.000 -0.071 0.000 1.057 82 I HN 0.434 nan 8.210 nan 0.000 0.413 83 P HA -0.171 nan 4.420 nan 0.000 0.215 83 P C 1.007 178.299 177.300 -0.013 0.000 1.157 83 P CA 1.782 64.884 63.100 0.002 0.000 0.868 83 P CB -0.145 31.556 31.700 0.000 0.000 0.788 84 D N -0.121 120.276 120.400 -0.004 0.000 2.178 84 D HA -0.065 4.575 4.640 0.000 0.000 0.202 84 D C 2.198 178.475 176.300 -0.038 0.000 0.974 84 D CA 1.422 55.407 54.000 -0.025 0.000 0.841 84 D CB -0.787 40.005 40.800 -0.015 0.000 0.953 84 D HN 0.115 nan 8.370 nan 0.000 0.478 85 A N 0.790 123.607 122.820 -0.006 0.000 1.877 85 A HA -0.185 4.136 4.320 0.000 0.000 0.216 85 A C 2.149 179.598 177.584 -0.226 0.000 1.186 85 A CA 1.326 53.339 52.037 -0.040 0.000 0.620 85 A CB -0.431 18.650 19.000 0.136 0.000 0.822 85 A HN 0.120 nan 8.150 nan 0.000 0.443 86 R N -0.694 119.731 120.500 -0.125 0.000 2.148 86 R HA -0.111 4.229 4.340 0.000 0.000 0.227 86 R C 2.094 178.290 176.300 -0.173 0.000 1.103 86 R CA 1.352 57.350 56.100 -0.170 0.000 0.983 86 R CB -0.413 29.885 30.300 -0.003 0.000 0.874 86 R HN 0.825 nan 8.270 nan 0.000 0.451 87 N N 0.518 119.145 118.700 -0.122 0.000 2.216 87 N HA -0.124 4.616 4.740 0.000 0.000 0.183 87 N C 1.720 177.164 175.510 -0.110 0.000 1.017 87 N CA 1.056 54.048 53.050 -0.096 0.000 0.861 87 N CB 0.026 38.467 38.487 -0.077 0.000 0.986 87 N HN 0.172 nan 8.380 nan 0.000 0.428 88 A N 0.401 123.138 122.820 -0.138 0.000 1.929 88 A HA 0.151 4.471 4.320 0.000 0.000 0.216 88 A C 2.324 179.802 177.584 -0.177 0.000 1.176 88 A CA 1.365 53.333 52.037 -0.115 0.000 0.628 88 A CB -0.971 17.970 19.000 -0.098 0.000 0.816 88 A HN 0.486 nan 8.150 nan 0.000 0.444 89 A N -0.240 122.354 122.820 -0.378 0.000 1.855 89 A HA -0.021 4.299 4.320 0.000 0.000 0.215 89 A C 2.112 179.571 177.584 -0.208 0.000 1.191 89 A CA 1.705 53.465 52.037 -0.462 0.000 0.613 89 A CB -0.733 17.625 19.000 -1.070 0.000 0.829 89 A HN 0.625 nan 8.150 nan 0.000 0.442 90 L N -0.249 120.876 121.223 -0.163 0.000 1.989 90 L HA -0.176 4.164 4.340 0.000 0.000 0.211 90 L C 2.427 179.263 176.870 -0.056 0.000 1.071 90 L CA 2.609 57.402 54.840 -0.079 0.000 0.749 90 L CB -0.730 41.293 42.059 -0.060 0.000 0.890 90 L HN 0.401 nan 8.230 nan 0.000 0.431 91 R N 0.089 120.556 120.500 -0.055 0.000 2.091 91 R HA -0.110 4.230 4.340 0.000 0.000 0.238 91 R C 2.145 178.425 176.300 -0.033 0.000 1.136 91 R CA 1.845 57.927 56.100 -0.031 0.000 0.959 91 R CB -1.083 29.209 30.300 -0.012 0.000 0.856 91 R HN 0.519 nan 8.270 nan 0.000 0.437 92 A N 0.483 123.281 122.820 -0.036 0.000 1.902 92 A HA -0.167 4.153 4.320 0.000 0.000 0.217 92 A C 2.022 179.580 177.584 -0.042 0.000 1.181 92 A CA 1.784 53.799 52.037 -0.037 0.000 0.623 92 A CB -0.403 18.620 19.000 0.039 0.000 0.818 92 A HN 0.404 nan 8.150 nan 0.000 0.443 93 K N -0.311 120.071 120.400 -0.029 0.000 2.026 93 K HA -0.039 4.281 4.320 0.000 0.000 0.208 93 K C 2.381 178.974 176.600 -0.012 0.000 1.048 93 K CA 1.122 57.400 56.287 -0.015 0.000 0.929 93 K CB -0.364 32.134 32.500 -0.004 0.000 0.713 93 K HN 0.422 nan 8.250 nan 0.000 0.439 94 A N 1.922 124.732 122.820 -0.016 0.000 1.883 94 A HA -0.221 4.099 4.320 0.000 0.000 0.217 94 A C 2.009 179.592 177.584 -0.002 0.000 1.186 94 A CA 1.617 53.648 52.037 -0.011 0.000 0.624 94 A CB -0.397 18.594 19.000 -0.015 0.000 0.822 94 A HN 0.206 nan 8.150 nan 0.000 0.444 95 E N -0.165 120.029 120.200 -0.010 0.000 2.085 95 E HA -0.169 4.181 4.350 0.000 0.000 0.194 95 E C 2.344 178.955 176.600 0.018 0.000 0.994 95 E CA 1.284 57.683 56.400 -0.000 0.000 0.801 95 E CB -0.565 29.109 29.700 -0.044 0.000 0.743 95 E HN 0.598 nan 8.360 nan 0.000 0.453 96 A N 1.389 124.196 122.820 -0.023 0.000 1.930 96 A HA -0.033 4.288 4.320 0.000 0.000 0.217 96 A C 2.405 180.020 177.584 0.052 0.000 1.175 96 A CA 1.868 53.889 52.037 -0.026 0.000 0.627 96 A CB -0.445 18.519 19.000 -0.060 0.000 0.815 96 A HN 0.266 nan 8.150 nan 0.000 0.443 97 A N -0.364 122.483 122.820 0.045 0.000 1.898 97 A HA -0.142 4.178 4.320 0.000 0.000 0.216 97 A C 2.053 179.692 177.584 0.091 0.000 1.181 97 A CA 1.666 53.738 52.037 0.058 0.000 0.620 97 A CB -0.516 18.498 19.000 0.024 0.000 0.819 97 A HN 0.652 nan 8.150 nan 0.000 0.442 98 E N -1.198 119.050 120.200 0.080 0.000 2.077 98 E HA -0.216 4.134 4.350 0.000 0.000 0.193 98 E C 1.791 178.461 176.600 0.117 0.000 0.989 98 E CA 1.316 57.771 56.400 0.092 0.000 0.800 98 E CB -0.282 29.451 29.700 0.054 0.000 0.746 98 E HN 0.556 nan 8.360 nan 0.000 0.452 99 F N 1.724 121.676 119.950 0.002 0.000 2.126 99 F HA -0.219 4.308 4.527 0.000 0.000 0.299 99 F C 2.476 178.254 175.800 -0.037 0.000 1.096 99 F CA 1.981 60.000 58.000 0.031 0.000 1.255 99 F CB -0.175 38.815 39.000 -0.016 0.000 0.997 99 F HN -0.031 nan 8.300 nan 0.000 0.479 100 R N -0.408 120.224 120.500 0.220 0.000 2.075 100 R HA -0.226 4.114 4.340 0.000 0.000 0.232 100 R C 2.162 178.461 176.300 -0.001 0.000 1.126 100 R CA 2.080 58.246 56.100 0.110 0.000 0.963 100 R CB -1.635 28.745 30.300 0.134 0.000 0.858 100 R HN 0.488 nan 8.270 nan 0.000 0.435 101 Y N 1.002 121.248 120.300 -0.090 0.000 2.145 101 Y HA -0.149 4.401 4.550 0.000 0.000 0.286 101 Y C 1.586 177.348 175.900 -0.230 0.000 1.145 101 Y CA 2.127 60.153 58.100 -0.124 0.000 1.148 101 Y CB -0.044 38.354 38.460 -0.103 0.000 0.981 101 Y HN 0.049 nan 8.280 nan 0.000 0.507 102 K N -1.338 118.774 120.400 -0.481 0.000 2.062 102 K HA -0.121 4.199 4.320 0.000 0.000 0.205 102 K C 1.311 177.348 176.600 -0.938 0.000 1.051 102 K CA 1.698 57.487 56.287 -0.830 0.000 0.941 102 K CB -0.268 31.616 32.500 -1.028 0.000 0.719 102 K HN 0.339 nan 8.250 nan 0.000 0.440 103 Y N -0.588 119.414 120.300 -0.496 0.000 2.458 103 Y HA 0.250 4.800 4.550 0.000 0.000 0.256 103 Y C 1.303 177.070 175.900 -0.222 0.000 1.159 103 Y CA 0.023 57.841 58.100 -0.469 0.000 1.261 103 Y CB 0.635 38.542 38.460 -0.921 0.000 1.119 103 Y HN 0.217 nan 8.280 nan 0.000 0.524 104 G N 0.267 108.999 108.800 -0.113 0.000 2.155 104 G HA2 -0.332 3.628 3.960 0.000 0.000 0.257 104 G HA3 -0.332 3.628 3.960 0.000 0.000 0.257 104 G C -0.216 174.804 174.900 0.200 0.000 0.983 104 G CA 0.713 45.830 45.100 0.028 0.000 0.676 104 G HN 0.572 nan 8.290 nan 0.000 0.528 105 Y N -1.929 118.442 120.300 0.118 0.000 2.625 105 Y HA 0.676 5.226 4.550 0.000 0.000 0.338 105 Y C -0.593 175.475 175.900 0.279 0.000 1.123 105 Y CA -1.926 56.273 58.100 0.165 0.000 1.046 105 Y CB 0.632 39.181 38.460 0.148 0.000 1.299 105 Y HN -0.023 nan 8.280 nan 0.000 0.464 106 D N 3.012 123.617 120.400 0.341 0.000 2.458 106 D HA 0.062 4.702 4.640 0.000 0.000 0.243 106 D C -0.176 176.164 176.300 0.065 0.000 1.146 106 D CA 0.393 54.503 54.000 0.183 0.000 0.877 106 D CB 0.996 41.880 40.800 0.139 0.000 1.176 106 D HN 0.814 nan 8.370 nan 0.000 0.461 107 M N 3.603 123.068 119.600 -0.226 0.000 2.269 107 M HA 0.128 4.608 4.480 0.000 0.000 0.350 107 M C -2.337 173.690 176.300 -0.455 0.000 1.429 107 M CA -0.792 53.990 55.300 -0.863 0.000 1.063 107 M CB 0.631 32.649 32.600 -0.971 0.000 1.841 107 M HN 0.007 nan 8.290 nan 0.000 0.455 108 P HA 0.054 nan 4.420 nan 0.000 0.272 108 P C 0.155 177.266 177.300 -0.316 0.000 1.223 108 P CA -0.485 62.477 63.100 -0.230 0.000 0.784 108 P CB 0.742 32.348 31.700 -0.157 0.000 0.923 109 C N 2.479 121.645 119.300 -0.224 0.000 2.393 109 C HA -0.185 4.275 4.460 0.000 0.000 0.276 109 C C 2.307 177.048 174.990 -0.415 0.000 1.215 109 C CA 2.023 60.905 59.018 -0.227 0.000 1.743 109 C CB -1.608 26.122 27.740 -0.018 0.000 2.044 109 C HN 0.725 nan 8.230 nan 0.000 0.464 110 D N 0.470 120.489 120.400 -0.635 0.000 2.144 110 D HA -0.128 4.512 4.640 0.000 0.000 0.199 110 D C 2.112 178.087 176.300 -0.542 0.000 0.984 110 D CA 1.818 55.234 54.000 -0.972 0.000 0.834 110 D CB -0.891 39.189 40.800 -1.199 0.000 0.955 110 D HN 0.446 nan 8.370 nan 0.000 0.465 111 V N 1.012 120.655 119.914 -0.452 0.000 2.307 111 V HA -0.212 3.908 4.120 0.000 0.000 0.245 111 V C 2.667 178.467 176.094 -0.491 0.000 1.045 111 V CA 1.331 63.384 62.300 -0.413 0.000 1.024 111 V CB -0.698 30.883 31.823 -0.403 0.000 0.651 111 V HN 0.148 nan 8.190 nan 0.000 0.449 112 L N 1.078 121.963 121.223 -0.563 0.000 2.079 112 L HA -0.118 4.223 4.340 0.000 0.000 0.210 112 L C 2.406 178.827 176.870 -0.748 0.000 1.081 112 L CA 2.384 56.850 54.840 -0.624 0.000 0.752 112 L CB -1.030 40.619 42.059 -0.684 0.000 0.896 112 L HN 0.219 nan 8.230 nan 0.000 0.433 113 A N -0.287 122.065 122.820 -0.780 0.000 1.858 113 A HA -0.281 4.039 4.320 0.000 0.000 0.216 113 A C 2.468 179.631 177.584 -0.702 0.000 1.190 113 A CA 2.052 53.708 52.037 -0.634 0.000 0.617 113 A CB -0.744 18.148 19.000 -0.179 0.000 0.827 113 A HN 0.533 nan 8.150 nan 0.000 0.443 114 K N -0.661 119.172 120.400 -0.946 0.000 2.074 114 K HA -0.273 4.047 4.320 0.000 0.000 0.209 114 K C 2.275 178.554 176.600 -0.534 0.000 1.048 114 K CA 1.934 57.597 56.287 -1.040 0.000 0.926 114 K CB -0.173 31.925 32.500 -0.670 0.000 0.713 114 K HN 0.282 nan 8.250 nan 0.000 0.444 115 R N 0.522 120.776 120.500 -0.409 0.000 2.083 115 R HA -0.064 4.276 4.340 0.000 0.000 0.237 115 R C 2.150 178.307 176.300 -0.238 0.000 1.137 115 R CA 1.893 57.831 56.100 -0.269 0.000 0.951 115 R CB -0.362 29.800 30.300 -0.229 0.000 0.851 115 R HN 0.253 nan 8.270 nan 0.000 0.434 116 M N -0.089 119.353 119.600 -0.262 0.000 2.175 116 M HA 0.059 4.539 4.480 0.000 0.000 0.264 116 M C 2.217 178.439 176.300 -0.131 0.000 1.063 116 M CA 1.667 56.880 55.300 -0.145 0.000 1.119 116 M CB -1.189 31.383 32.600 -0.047 0.000 1.377 116 M HN 0.331 nan 8.290 nan 0.000 0.415 117 A N 0.738 123.446 122.820 -0.186 0.000 1.902 117 A HA -0.176 4.145 4.320 0.000 0.000 0.217 117 A C 2.035 179.534 177.584 -0.142 0.000 1.181 117 A CA 1.912 53.873 52.037 -0.127 0.000 0.623 117 A CB -1.073 17.824 19.000 -0.171 0.000 0.818 117 A HN 0.625 nan 8.150 nan 0.000 0.443 118 N N -0.523 118.067 118.700 -0.183 0.000 2.142 118 N HA -0.117 4.623 4.740 0.000 0.000 0.186 118 N C 1.456 176.832 175.510 -0.222 0.000 1.023 118 N CA 0.989 53.943 53.050 -0.160 0.000 0.852 118 N CB -0.168 38.234 38.487 -0.141 0.000 0.998 118 N HN 0.245 nan 8.380 nan 0.000 0.424 119 L N 1.005 122.076 121.223 -0.253 0.000 2.083 119 L HA -0.100 4.240 4.340 0.000 0.000 0.209 119 L C 2.286 178.661 176.870 -0.825 0.000 1.083 119 L CA 1.483 56.087 54.840 -0.394 0.000 0.752 119 L CB -0.917 41.013 42.059 -0.216 0.000 0.899 119 L HN 0.051 nan 8.230 nan 0.000 0.433 120 S N -1.331 114.062 115.700 -0.512 0.000 2.357 120 S HA -0.191 4.279 4.470 0.000 0.000 0.221 120 S C 1.837 176.217 174.600 -0.366 0.000 1.031 120 S CA 0.765 58.691 58.200 -0.458 0.000 0.982 120 S CB -0.206 62.921 63.200 -0.121 0.000 0.853 120 S HN 0.464 nan 8.310 nan 0.000 0.458 121 Q N 1.016 120.683 119.800 -0.221 0.000 2.133 121 Q HA -0.189 4.151 4.340 0.000 0.000 0.208 121 Q C 2.007 177.908 176.000 -0.165 0.000 0.991 121 Q CA 1.573 57.301 55.803 -0.124 0.000 0.867 121 Q CB -0.518 28.177 28.738 -0.072 0.000 0.911 121 Q HN 0.539 nan 8.270 nan 0.000 0.417 122 I N 0.162 120.562 120.570 -0.283 0.000 2.163 122 I HA -0.310 3.860 4.170 0.000 0.000 0.243 122 I C 1.923 177.966 176.117 -0.125 0.000 1.085 122 I CA 1.277 62.448 61.300 -0.216 0.000 1.347 122 I CB -0.475 37.380 38.000 -0.243 0.000 1.044 122 I HN 0.182 nan 8.210 nan 0.000 0.408 123 Y N -0.244 120.010 120.300 -0.077 0.000 2.483 123 Y HA -0.169 4.381 4.550 0.000 0.000 0.291 123 Y C 2.720 178.570 175.900 -0.083 0.000 1.143 123 Y CA 0.831 58.865 58.100 -0.110 0.000 1.289 123 Y CB -1.971 36.422 38.460 -0.112 0.000 0.983 123 Y HN 0.118 nan 8.280 nan 0.000 0.556 124 T N -0.742 113.826 114.554 0.024 0.000 2.985 124 T HA -0.139 4.211 4.350 0.000 0.000 0.266 124 T C 1.855 176.523 174.700 -0.054 0.000 1.076 124 T CA 1.358 63.450 62.100 -0.013 0.000 1.135 124 T CB 0.046 68.903 68.868 -0.018 0.000 0.890 124 T HN 0.443 nan 8.240 nan 0.000 0.480 125 Q N -0.374 119.403 119.800 -0.038 0.000 2.423 125 Q HA 0.191 4.531 4.340 0.000 0.000 0.231 125 Q C 0.322 176.320 176.000 -0.002 0.000 0.894 125 Q CA -0.013 55.765 55.803 -0.041 0.000 0.938 125 Q CB 0.629 29.354 28.738 -0.022 0.000 1.079 125 Q HN 0.227 nan 8.270 nan 0.000 0.552 126 R N 0.076 120.597 120.500 0.033 0.000 2.254 126 R HA 0.364 4.704 4.340 0.000 0.000 0.318 126 R C 0.374 176.717 176.300 0.072 0.000 1.031 126 R CA 0.304 56.459 56.100 0.091 0.000 0.905 126 R CB 1.320 31.715 30.300 0.159 0.000 1.050 126 R HN 0.173 nan 8.270 nan 0.000 0.456 127 A N 3.205 126.089 122.820 0.108 0.000 2.067 127 A HA -0.193 4.127 4.320 0.000 0.000 0.219 127 A C 1.618 179.272 177.584 0.116 0.000 1.158 127 A CA 1.040 53.130 52.037 0.088 0.000 0.661 127 A CB -0.462 18.586 19.000 0.081 0.000 0.801 127 A HN 0.905 nan 8.150 nan 0.000 0.452 128 Y N -2.840 117.466 120.300 0.011 0.000 2.523 128 Y HA 0.444 4.994 4.550 0.000 0.000 0.279 128 Y C 0.547 176.438 175.900 -0.015 0.000 1.139 128 Y CA -0.398 57.700 58.100 -0.003 0.000 1.296 128 Y CB 0.077 38.535 38.460 -0.004 0.000 1.045 128 Y HN 0.054 nan 8.280 nan 0.000 0.538 129 M N 3.546 122.815 119.600 -0.552 0.000 2.180 129 M HA 0.307 4.787 4.480 0.000 0.000 0.350 129 M C -0.229 175.919 176.300 -0.253 0.000 1.125 129 M CA -0.665 54.306 55.300 -0.548 0.000 1.031 129 M CB 1.513 33.792 32.600 -0.535 0.000 1.623 129 M HN 0.397 nan 8.290 nan 0.000 0.451 130 R N 3.302 123.648 120.500 -0.257 0.000 2.500 130 R HA 0.726 5.066 4.340 0.000 0.000 0.275 130 R C -2.751 173.462 176.300 -0.146 0.000 1.051 130 R CA -1.323 54.695 56.100 -0.138 0.000 1.088 130 R CB 0.013 30.249 30.300 -0.106 0.000 1.063 130 R HN 0.248 nan 8.270 nan 0.000 0.511 131 P HA 0.100 nan 4.420 nan 0.000 0.274 131 P C -0.850 176.442 177.300 -0.013 0.000 1.256 131 P CA -0.441 62.700 63.100 0.069 0.000 0.795 131 P CB 0.547 32.287 31.700 0.068 0.000 1.038 132 L N 0.663 121.900 121.223 0.023 0.000 2.289 132 L HA 0.424 4.764 4.340 0.000 0.000 0.285 132 L C 1.369 178.221 176.870 -0.031 0.000 1.049 132 L CA -0.449 54.377 54.840 -0.022 0.000 0.804 132 L CB 0.950 43.008 42.059 -0.002 0.000 1.195 132 L HN 0.493 nan 8.230 nan 0.000 0.428 133 G N 3.588 112.372 108.800 -0.026 0.000 3.401 133 G HA2 0.391 4.351 3.960 0.000 0.000 0.251 133 G HA3 0.391 4.351 3.960 0.000 0.000 0.251 133 G C -0.141 174.737 174.900 -0.036 0.000 0.960 133 G CA -0.016 45.066 45.100 -0.030 0.000 1.900 133 G HN 0.393 nan 8.290 nan 0.000 0.645 134 V N -1.814 118.061 119.914 -0.065 0.000 3.114 134 V HA 0.691 4.812 4.120 0.000 0.000 0.308 134 V C -0.652 175.393 176.094 -0.083 0.000 1.168 134 V CA -1.561 60.711 62.300 -0.047 0.000 1.015 134 V CB 2.301 34.114 31.823 -0.016 0.000 1.050 134 V HN 0.100 nan 8.190 nan 0.000 0.433 135 I N 2.863 123.400 120.570 -0.054 0.000 2.436 135 I HA 0.486 4.656 4.170 0.000 0.000 0.289 135 I C -0.961 175.117 176.117 -0.064 0.000 1.010 135 I CA -0.460 60.812 61.300 -0.045 0.000 1.098 135 I CB 1.916 39.907 38.000 -0.015 0.000 1.266 135 I HN 0.506 nan 8.210 nan 0.000 0.434 136 L N 5.798 126.970 121.223 -0.085 0.000 2.296 136 L HA 0.492 4.832 4.340 0.000 0.000 0.286 136 L C -0.145 176.520 176.870 -0.343 0.000 1.023 136 L CA -0.410 54.258 54.840 -0.287 0.000 0.812 136 L CB 1.582 43.437 42.059 -0.340 0.000 1.223 136 L HN 0.512 nan 8.230 nan 0.000 0.421 137 T N 2.968 117.268 114.554 -0.423 0.000 2.788 137 T HA 0.538 4.888 4.350 0.000 0.000 0.296 137 T C -0.469 174.003 174.700 -0.380 0.000 1.009 137 T CA -0.277 61.669 62.100 -0.258 0.000 0.949 137 T CB 0.277 69.058 68.868 -0.145 0.000 0.946 137 T HN 0.099 nan 8.240 nan 0.000 0.453 138 F N 2.730 122.717 119.950 0.062 0.000 2.421 138 F HA 0.666 5.193 4.527 0.000 0.000 0.337 138 F C 0.472 176.301 175.800 0.048 0.000 1.105 138 F CA -0.922 57.090 58.000 0.019 0.000 1.049 138 F CB 1.459 40.474 39.000 0.024 0.000 1.139 138 F HN 0.335 nan 8.300 nan 0.000 0.479 139 V N -0.135 119.858 119.914 0.132 0.000 3.007 139 V HA 0.976 5.097 4.120 0.000 0.000 0.311 139 V C -0.667 175.466 176.094 0.065 0.000 1.120 139 V CA -0.631 61.734 62.300 0.108 0.000 0.980 139 V CB 1.422 33.296 31.823 0.084 0.000 1.033 139 V HN 1.012 nan 8.190 nan 0.000 0.429 140 S N 1.295 117.061 115.700 0.109 0.000 2.655 140 S HA 0.601 5.071 4.470 0.000 0.000 0.263 140 S C -1.451 173.211 174.600 0.103 0.000 1.091 140 S CA -0.181 58.080 58.200 0.102 0.000 0.865 140 S CB 1.305 64.543 63.200 0.063 0.000 1.146 140 S HN 1.785 nan 8.310 nan 0.000 0.482 141 V N 1.980 121.949 119.914 0.092 0.000 2.266 141 V HA 0.408 4.528 4.120 0.000 0.000 0.266 141 V C -0.202 175.934 176.094 0.071 0.000 1.036 141 V CA -0.374 61.975 62.300 0.082 0.000 0.828 141 V CB -0.024 31.847 31.823 0.079 0.000 1.081 141 V HN 0.933 nan 8.190 nan 0.000 0.449 142 D N 2.589 123.030 120.400 0.068 0.000 2.525 142 D HA -0.049 4.591 4.640 0.000 0.000 0.235 142 D C 1.450 177.777 176.300 0.045 0.000 1.137 142 D CA 0.233 54.263 54.000 0.049 0.000 0.868 142 D CB 0.917 41.743 40.800 0.044 0.000 1.180 142 D HN 0.777 nan 8.370 nan 0.000 0.465 143 E N 3.921 124.144 120.200 0.038 0.000 2.482 143 E HA -0.103 4.247 4.350 0.000 0.000 0.200 143 E C 1.495 178.104 176.600 0.015 0.000 1.147 143 E CA 0.002 56.420 56.400 0.030 0.000 0.912 143 E CB -0.443 29.274 29.700 0.029 0.000 0.938 143 E HN 0.604 nan 8.360 nan 0.000 0.519 144 L N 0.584 121.826 121.223 0.032 0.000 2.612 144 L HA -0.372 3.968 4.340 0.000 0.000 0.217 144 L C 1.383 178.290 176.870 0.062 0.000 1.117 144 L CA 1.398 56.269 54.840 0.053 0.000 0.802 144 L CB -1.879 40.229 42.059 0.082 0.000 0.887 144 L HN 0.658 nan 8.230 nan 0.000 0.445 145 G N -1.610 107.224 108.800 0.057 0.000 2.681 145 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 145 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 145 G C -2.567 172.379 174.900 0.075 0.000 1.353 145 G CA -0.614 44.521 45.100 0.059 0.000 0.872 145 G HN 0.101 nan 8.290 nan 0.000 0.557 146 P HA 0.333 nan 4.420 nan 0.000 0.261 146 P C -0.338 177.021 177.300 0.098 0.000 1.173 146 P CA 0.744 63.889 63.100 0.075 0.000 0.760 146 P CB 0.697 32.428 31.700 0.052 0.000 0.783 147 S N 2.968 118.749 115.700 0.135 0.000 2.538 147 S HA 0.625 5.095 4.470 0.000 0.000 0.288 147 S C -0.452 174.270 174.600 0.203 0.000 1.108 147 S CA -0.529 57.799 58.200 0.213 0.000 0.971 147 S CB 0.947 64.373 63.200 0.377 0.000 1.041 147 S HN 0.237 nan 8.310 nan 0.000 0.483 148 I N 3.116 123.738 120.570 0.086 0.000 2.468 148 I HA 0.425 4.596 4.170 0.000 0.000 0.285 148 I C -1.673 174.409 176.117 -0.059 0.000 1.039 148 I CA -0.535 60.818 61.300 0.087 0.000 1.074 148 I CB 1.319 39.348 38.000 0.049 0.000 1.228 148 I HN 0.586 nan 8.210 nan 0.000 0.436 149 Y N 4.978 125.446 120.300 0.280 0.000 2.406 149 Y HA 0.509 5.059 4.550 0.000 0.000 0.340 149 Y C -0.232 175.916 175.900 0.413 0.000 0.975 149 Y CA -0.758 57.559 58.100 0.363 0.000 1.056 149 Y CB 2.382 41.034 38.460 0.321 0.000 1.210 149 Y HN 0.405 nan 8.280 nan 0.000 0.448 150 K N 1.739 122.469 120.400 0.550 0.000 2.371 150 K HA 0.729 5.049 4.320 0.000 0.000 0.251 150 K C -1.070 175.799 176.600 0.449 0.000 0.934 150 K CA -0.587 55.938 56.287 0.397 0.000 0.798 150 K CB 1.617 34.242 32.500 0.207 0.000 1.204 150 K HN 0.735 nan 8.250 nan 0.000 0.427 151 T N -0.165 114.592 114.554 0.340 0.000 2.893 151 T HA 0.540 4.890 4.350 0.000 0.000 0.291 151 T C -0.826 173.995 174.700 0.202 0.000 1.028 151 T CA -0.848 61.443 62.100 0.318 0.000 0.995 151 T CB 1.490 70.525 68.868 0.278 0.000 1.051 151 T HN 0.646 nan 8.240 nan 0.000 0.470 152 D N 0.791 121.312 120.400 0.203 0.000 2.553 152 D HA 0.519 5.159 4.640 0.000 0.000 0.249 152 D C -2.348 173.878 176.300 -0.123 0.000 1.062 152 D CA -2.377 51.621 54.000 -0.003 0.000 1.085 152 D CB 0.386 41.254 40.800 0.113 0.000 1.350 152 D HN 0.223 nan 8.370 nan 0.000 0.575 153 P HA 0.063 nan 4.420 nan 0.000 0.231 153 P C 0.624 177.895 177.300 -0.049 0.000 1.158 153 P CA 1.131 64.067 63.100 -0.273 0.000 0.763 153 P CB 0.069 31.500 31.700 -0.448 0.000 0.805 154 A N -0.911 121.965 122.820 0.094 0.000 2.238 154 A HA 0.454 4.774 4.320 0.000 0.000 0.210 154 A C 1.697 179.385 177.584 0.173 0.000 1.179 154 A CA 0.724 52.896 52.037 0.226 0.000 0.827 154 A CB -0.989 18.242 19.000 0.385 0.000 0.856 154 A HN 0.227 nan 8.150 nan 0.000 0.488 155 G N -2.068 106.819 108.800 0.145 0.000 2.141 155 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 155 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 155 G C 0.010 175.039 174.900 0.215 0.000 0.982 155 G CA 0.371 45.536 45.100 0.108 0.000 0.662 155 G HN 0.967 nan 8.290 nan 0.000 0.527 156 Y N 0.904 121.308 120.300 0.174 0.000 2.301 156 Y HA 0.661 5.211 4.550 0.000 0.000 0.325 156 Y C -0.003 176.090 175.900 0.321 0.000 1.203 156 Y CA -0.926 57.307 58.100 0.222 0.000 1.255 156 Y CB 0.811 39.387 38.460 0.192 0.000 1.232 156 Y HN 0.857 nan 8.280 nan 0.000 0.501 157 Y N 3.619 123.536 120.300 -0.639 0.000 2.592 157 Y HA 0.697 5.248 4.550 0.000 0.000 0.334 157 Y C -2.293 173.300 175.900 -0.511 0.000 1.136 157 Y CA -1.517 56.395 58.100 -0.314 0.000 1.042 157 Y CB 0.728 39.170 38.460 -0.029 0.000 1.325 157 Y HN 0.753 nan 8.280 nan 0.000 0.457 158 V N 1.166 120.805 119.914 -0.458 0.000 3.278 158 V HA 0.847 4.967 4.120 0.000 0.000 0.288 158 V C -0.514 175.331 176.094 -0.414 0.000 1.514 158 V CA -0.171 61.770 62.300 -0.599 0.000 1.051 158 V CB 2.063 33.536 31.823 -0.582 0.000 1.163 158 V HN 1.546 nan 8.190 nan 0.000 0.458 159 G N 1.464 109.900 108.800 -0.606 0.000 2.425 159 G HA2 0.646 4.606 3.960 0.000 0.000 0.302 159 G HA3 0.646 4.606 3.960 0.000 0.000 0.302 159 G C -1.787 172.694 174.900 -0.698 0.000 1.159 159 G CA -0.181 44.337 45.100 -0.969 0.000 0.865 159 G HN 0.635 nan 8.290 nan 0.000 0.515 160 Y N -0.861 119.219 120.300 -0.367 0.000 2.576 160 Y HA 0.386 4.936 4.550 0.000 0.000 0.346 160 Y C 1.278 177.095 175.900 -0.139 0.000 1.018 160 Y CA -0.998 56.997 58.100 -0.174 0.000 1.050 160 Y CB 2.659 41.060 38.460 -0.100 0.000 1.280 160 Y HN 0.500 nan 8.280 nan 0.000 0.474 161 K N 1.247 121.697 120.400 0.083 0.000 2.186 161 K HA 0.461 4.781 4.320 0.000 0.000 0.202 161 K C -0.004 176.619 176.600 0.038 0.000 1.052 161 K CA 1.007 57.313 56.287 0.032 0.000 0.965 161 K CB 0.344 32.861 32.500 0.028 0.000 0.746 161 K HN 0.608 nan 8.250 nan 0.000 0.457 162 A N 0.040 122.908 122.820 0.080 0.000 2.586 162 A HA 0.560 4.880 4.320 0.000 0.000 0.291 162 A C -1.088 176.505 177.584 0.015 0.000 1.062 162 A CA -0.562 51.493 52.037 0.030 0.000 0.666 162 A CB 1.819 20.824 19.000 0.008 0.000 1.281 162 A HN -0.064 nan 8.150 nan 0.000 0.421 163 T N -1.283 113.220 114.554 -0.085 0.000 2.749 163 T HA 0.811 5.161 4.350 0.000 0.000 0.310 163 T C -1.467 173.144 174.700 -0.148 0.000 1.496 163 T CA 0.477 62.450 62.100 -0.211 0.000 1.006 163 T CB 1.386 69.837 68.868 -0.696 0.000 1.457 163 T HN 2.475 nan 8.240 nan 0.000 0.497 164 A N 1.164 123.900 122.820 -0.140 0.000 2.556 164 A HA 0.892 5.212 4.320 0.000 0.000 0.294 164 A C -0.943 176.594 177.584 -0.078 0.000 1.091 164 A CA -0.611 51.379 52.037 -0.078 0.000 0.704 164 A CB 2.043 21.027 19.000 -0.026 0.000 1.300 164 A HN 0.839 nan 8.150 nan 0.000 0.406 165 T N -0.124 114.399 114.554 -0.052 0.000 3.041 165 T HA 0.776 5.126 4.350 0.000 0.000 0.321 165 T C -0.094 174.592 174.700 -0.022 0.000 1.184 165 T CA 0.203 62.283 62.100 -0.033 0.000 1.050 165 T CB 1.565 70.406 68.868 -0.046 0.000 1.159 165 T HN 2.482 nan 8.240 nan 0.000 0.469 166 G N 3.176 111.975 108.800 -0.003 0.000 2.346 166 G HA2 0.197 4.157 3.960 0.000 0.000 0.294 166 G HA3 0.197 4.157 3.960 0.000 0.000 0.294 166 G C -2.701 172.204 174.900 0.009 0.000 1.294 166 G CA -0.658 44.439 45.100 -0.006 0.000 0.962 166 G HN 0.464 nan 8.290 nan 0.000 0.508 167 P HA -0.010 nan 4.420 nan 0.000 0.215 167 P C 1.068 178.377 177.300 0.015 0.000 1.157 167 P CA 1.644 64.751 63.100 0.013 0.000 0.874 167 P CB 0.050 31.754 31.700 0.007 0.000 0.790 168 K N -0.280 120.129 120.400 0.015 0.000 2.811 168 K HA 0.078 4.398 4.320 0.000 0.000 0.217 168 K C 1.607 178.218 176.600 0.020 0.000 1.115 168 K CA -0.199 56.099 56.287 0.018 0.000 1.179 168 K CB 0.019 32.532 32.500 0.022 0.000 0.994 168 K HN 0.091 nan 8.250 nan 0.000 0.464 169 Q N 1.618 121.428 119.800 0.017 0.000 2.045 169 Q HA -0.289 4.051 4.340 0.000 0.000 0.206 169 Q C 1.867 177.878 176.000 0.019 0.000 0.991 169 Q CA 1.975 57.787 55.803 0.014 0.000 0.851 169 Q CB 0.150 28.898 28.738 0.015 0.000 0.911 169 Q HN 0.326 nan 8.270 nan 0.000 0.418 170 Q N 0.631 120.444 119.800 0.021 0.000 2.112 170 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 170 Q C 1.723 177.740 176.000 0.028 0.000 0.987 170 Q CA 2.406 58.223 55.803 0.023 0.000 0.858 170 Q CB -0.153 28.597 28.738 0.019 0.000 0.905 170 Q HN 0.459 nan 8.270 nan 0.000 0.420 171 E N -0.428 119.788 120.200 0.026 0.000 2.051 171 E HA -0.136 4.215 4.350 0.000 0.000 0.192 171 E C 1.858 178.482 176.600 0.040 0.000 0.991 171 E CA 1.387 57.805 56.400 0.030 0.000 0.799 171 E CB -0.239 29.476 29.700 0.024 0.000 0.748 171 E HN 0.354 nan 8.360 nan 0.000 0.449 172 I N 1.028 121.622 120.570 0.041 0.000 2.163 172 I HA -0.250 3.920 4.170 0.000 0.000 0.243 172 I C 2.077 178.227 176.117 0.056 0.000 1.085 172 I CA 1.511 62.842 61.300 0.051 0.000 1.347 172 I CB -1.767 36.257 38.000 0.040 0.000 1.044 172 I HN 0.131 nan 8.210 nan 0.000 0.408 173 T N 1.268 115.849 114.554 0.044 0.000 2.652 173 T HA -0.177 4.173 4.350 0.000 0.000 0.267 173 T C 1.933 176.672 174.700 0.064 0.000 1.039 173 T CA 2.605 64.735 62.100 0.049 0.000 1.153 173 T CB -0.620 68.273 68.868 0.042 0.000 0.863 173 T HN 0.586 nan 8.240 nan 0.000 0.428 174 T N 1.427 116.016 114.554 0.058 0.000 2.788 174 T HA -0.137 4.213 4.350 0.000 0.000 0.268 174 T C 1.902 176.652 174.700 0.083 0.000 1.044 174 T CA 1.216 63.353 62.100 0.062 0.000 1.139 174 T CB -0.495 68.401 68.868 0.047 0.000 0.867 174 T HN 0.298 nan 8.240 nan 0.000 0.454 175 N N 1.822 120.576 118.700 0.090 0.000 2.043 175 N HA -0.079 4.661 4.740 0.000 0.000 0.193 175 N C 1.947 177.568 175.510 0.186 0.000 1.037 175 N CA 1.530 54.658 53.050 0.130 0.000 0.851 175 N CB -0.443 38.119 38.487 0.126 0.000 1.027 175 N HN 0.458 nan 8.380 nan 0.000 0.422 176 L N 1.032 122.345 121.223 0.149 0.000 2.046 176 L HA -0.118 4.222 4.340 0.000 0.000 0.208 176 L C 2.454 179.422 176.870 0.164 0.000 1.077 176 L CA 1.152 56.075 54.840 0.139 0.000 0.747 176 L CB -0.480 41.630 42.059 0.085 0.000 0.896 176 L HN 0.224 nan 8.230 nan 0.000 0.432 177 E N 0.304 120.579 120.200 0.125 0.000 2.058 177 E HA -0.247 4.103 4.350 0.000 0.000 0.194 177 E C 1.922 178.594 176.600 0.120 0.000 0.997 177 E CA 1.686 58.151 56.400 0.109 0.000 0.801 177 E CB -0.259 29.489 29.700 0.081 0.000 0.746 177 E HN 0.576 nan 8.360 nan 0.000 0.450 178 N N -0.096 118.681 118.700 0.128 0.000 2.084 178 N HA -0.151 4.590 4.740 0.000 0.000 0.190 178 N C 1.264 176.862 175.510 0.146 0.000 1.030 178 N CA 0.319 53.440 53.050 0.117 0.000 0.849 178 N CB -0.201 38.353 38.487 0.111 0.000 1.012 178 N HN 0.197 nan 8.380 nan 0.000 0.423 187 E N 2.266 122.099 120.200 -0.613 0.000 2.070 187 E HA -0.187 4.163 4.350 0.000 0.000 0.197 187 E C 1.992 178.520 176.600 -0.121 0.000 1.004 187 E CA 2.453 58.535 56.400 -0.530 0.000 0.805 187 E CB -0.110 29.174 29.700 -0.692 0.000 0.744 187 E HN -0.081 nan 8.360 nan 0.000 0.451 188 K N 0.132 120.477 120.400 -0.091 0.000 2.148 188 K HA -0.030 4.290 4.320 0.000 0.000 0.204 188 K C 2.112 178.770 176.600 0.097 0.000 1.050 188 K CA 0.596 56.890 56.287 0.013 0.000 0.942 188 K CB -0.442 32.062 32.500 0.007 0.000 0.724 188 K HN 0.087 nan 8.250 nan 0.000 0.446 189 V N 0.899 120.871 119.914 0.098 0.000 2.358 189 V HA -0.176 3.944 4.120 0.000 0.000 0.246 189 V C 2.438 178.641 176.094 0.182 0.000 1.047 189 V CA 1.208 63.576 62.300 0.113 0.000 1.035 189 V CB -0.434 31.440 31.823 0.086 0.000 0.658 189 V HN -0.058 nan 8.190 nan 0.000 0.452 190 V N 0.027 120.059 119.914 0.197 0.000 2.392 190 V HA -0.288 3.832 4.120 0.000 0.000 0.249 190 V C 2.413 178.604 176.094 0.162 0.000 1.059 190 V CA 2.120 64.536 62.300 0.193 0.000 1.051 190 V CB -0.667 31.309 31.823 0.255 0.000 0.658 190 V HN 0.621 nan 8.190 nan 0.000 0.455 191 E N -0.612 119.676 120.200 0.147 0.000 2.072 191 E HA -0.215 4.135 4.350 0.000 0.000 0.191 191 E C 2.030 178.733 176.600 0.170 0.000 0.985 191 E CA 1.478 57.954 56.400 0.126 0.000 0.801 191 E CB -0.251 29.503 29.700 0.090 0.000 0.750 191 E HN 0.620 nan 8.360 nan 0.000 0.452 192 F N 1.769 121.758 119.950 0.065 0.000 2.095 192 F HA -0.230 4.297 4.527 0.000 0.000 0.298 192 F C 2.133 177.993 175.800 0.100 0.000 1.104 192 F CA 1.509 59.563 58.000 0.090 0.000 1.232 192 F CB -0.520 38.484 39.000 0.006 0.000 0.987 192 F HN -0.042 nan 8.300 nan 0.000 0.475 193 A N 1.192 124.252 122.820 0.400 0.000 1.859 193 A HA -0.207 4.113 4.320 0.000 0.000 0.217 193 A C 2.359 180.008 177.584 0.108 0.000 1.198 193 A CA 2.338 54.524 52.037 0.247 0.000 0.629 193 A CB -1.390 17.716 19.000 0.176 0.000 0.830 193 A HN 0.515 nan 8.150 nan 0.000 0.446 194 I N -0.705 119.919 120.570 0.089 0.000 2.286 194 I HA -0.227 3.943 4.170 0.000 0.000 0.248 194 I C 2.613 178.784 176.117 0.089 0.000 1.115 194 I CA 1.684 63.025 61.300 0.069 0.000 1.392 194 I CB -0.845 37.195 38.000 0.066 0.000 1.065 194 I HN 0.287 nan 8.210 nan 0.000 0.418 195 T N -0.448 114.128 114.554 0.036 0.000 2.622 195 T HA -0.224 4.126 4.350 0.000 0.000 0.266 195 T C 1.840 176.476 174.700 -0.107 0.000 1.047 195 T CA 1.454 63.528 62.100 -0.042 0.000 1.159 195 T CB -0.470 68.337 68.868 -0.101 0.000 0.863 195 T HN 0.411 nan 8.240 nan 0.000 0.422 196 H N -0.038 118.877 119.070 -0.259 0.000 2.489 196 H HA 0.001 4.557 4.556 0.000 0.000 0.293 196 H C 2.296 177.587 175.328 -0.061 0.000 1.066 196 H CA 1.405 57.322 56.048 -0.218 0.000 1.305 196 H CB -0.173 29.371 29.762 -0.362 0.000 1.386 196 H HN 0.277 nan 8.280 nan 0.000 0.551 197 M N 0.846 120.511 119.600 0.109 0.000 2.086 197 M HA -0.119 4.361 4.480 0.000 0.000 0.261 197 M C 2.044 178.467 176.300 0.205 0.000 1.067 197 M CA 1.456 56.851 55.300 0.159 0.000 1.116 197 M CB -0.287 32.410 32.600 0.161 0.000 1.348 197 M HN 0.101 nan 8.290 nan 0.000 0.407 198 I N 0.179 120.867 120.570 0.196 0.000 2.113 198 I HA -0.319 3.851 4.170 0.000 0.000 0.238 198 I C 1.876 177.971 176.117 -0.037 0.000 1.070 198 I CA 1.511 62.845 61.300 0.056 0.000 1.332 198 I CB -0.968 37.039 38.000 0.012 0.000 1.044 198 I HN 0.288 nan 8.210 nan 0.000 0.402 199 D N 1.338 121.694 120.400 -0.073 0.000 2.126 199 D HA -0.224 4.416 4.640 0.000 0.000 0.190 199 D C 2.206 178.475 176.300 -0.053 0.000 1.001 199 D CA 1.892 55.832 54.000 -0.101 0.000 0.841 199 D CB -0.420 40.263 40.800 -0.195 0.000 0.949 199 D HN 0.393 nan 8.370 nan 0.000 0.446 200 A N 0.422 123.233 122.820 -0.016 0.000 1.877 200 A HA -0.084 4.236 4.320 0.000 0.000 0.216 200 A C 2.304 179.896 177.584 0.012 0.000 1.186 200 A CA 0.971 53.017 52.037 0.014 0.000 0.620 200 A CB -0.680 18.348 19.000 0.047 0.000 0.822 200 A HN 0.241 nan 8.150 nan 0.000 0.443 201 L N -0.970 120.268 121.223 0.024 0.000 2.558 201 L HA 0.146 4.486 4.340 0.000 0.000 0.225 201 L C 1.593 178.438 176.870 -0.041 0.000 1.128 201 L CA 0.436 55.284 54.840 0.014 0.000 0.868 201 L CB -0.507 41.594 42.059 0.071 0.000 1.006 201 L HN 0.595 nan 8.230 nan 0.000 0.454 202 G N 1.354 110.116 108.800 -0.062 0.000 2.305 202 G HA2 -0.260 3.700 3.960 0.000 0.000 0.287 202 G HA3 -0.260 3.700 3.960 0.000 0.000 0.287 202 G C 0.112 174.925 174.900 -0.145 0.000 1.036 202 G CA 0.683 45.730 45.100 -0.090 0.000 0.887 202 G HN 0.347 nan 8.290 nan 0.000 0.505 203 T N -0.965 113.444 114.554 -0.242 0.000 2.906 203 T HA 0.596 4.946 4.350 0.000 0.000 0.295 203 T C -0.494 173.838 174.700 -0.614 0.000 1.075 203 T CA -0.661 61.201 62.100 -0.396 0.000 1.005 203 T CB 2.408 71.000 68.868 -0.460 0.000 1.136 203 T HN 0.227 nan 8.240 nan 0.000 0.498 204 E N 0.449 120.333 120.200 -0.527 0.000 2.248 204 E HA 0.674 5.024 4.350 0.000 0.000 0.272 204 E C -1.498 174.751 176.600 -0.583 0.000 1.008 204 E CA -0.465 55.676 56.400 -0.431 0.000 0.856 204 E CB 0.671 30.253 29.700 -0.196 0.000 1.120 204 E HN 0.446 nan 8.360 nan 0.000 0.397 205 F N 0.961 120.906 119.950 -0.008 0.000 2.551 205 F HA 0.402 4.929 4.527 0.000 0.000 0.316 205 F C 0.495 176.295 175.800 0.000 0.000 1.089 205 F CA -0.900 57.098 58.000 -0.003 0.000 0.915 205 F CB 1.921 40.921 39.000 -0.001 0.000 1.186 205 F HN 0.461 nan 8.300 nan 0.000 0.456 206 S N 1.156 116.985 115.700 0.216 0.000 2.745 206 S HA 0.330 4.800 4.470 0.000 0.000 0.292 206 S C 0.844 175.509 174.600 0.108 0.000 1.127 206 S CA -0.679 57.592 58.200 0.119 0.000 1.007 206 S CB 1.376 64.624 63.200 0.080 0.000 1.165 206 S HN 0.802 nan 8.310 nan 0.000 0.544 207 K N 0.157 120.598 120.400 0.068 0.000 2.365 207 K HA 0.041 4.361 4.320 0.000 0.000 0.199 207 K C 0.201 176.822 176.600 0.035 0.000 1.045 207 K CA 0.971 57.287 56.287 0.048 0.000 0.962 207 K CB -0.503 32.020 32.500 0.038 0.000 0.759 207 K HN 0.442 nan 8.250 nan 0.000 0.469 208 N N 0.994 119.720 118.700 0.042 0.000 2.214 208 N HA 0.018 4.758 4.740 0.000 0.000 0.214 208 N C -0.232 175.300 175.510 0.037 0.000 1.132 208 N CA 0.187 53.256 53.050 0.032 0.000 0.856 208 N CB 0.846 39.352 38.487 0.031 0.000 1.020 208 N HN 0.227 nan 8.380 nan 0.000 0.509 209 D N -0.018 120.415 120.400 0.055 0.000 2.389 209 D HA 0.210 4.850 4.640 0.000 0.000 0.206 209 D C 0.605 176.862 176.300 -0.071 0.000 1.055 209 D CA 0.249 54.295 54.000 0.077 0.000 0.856 209 D CB 1.312 42.280 40.800 0.280 0.000 0.957 209 D HN 0.179 nan 8.370 nan 0.000 0.509 210 L N -0.092 121.060 121.223 -0.118 0.000 2.271 210 L HA 0.550 4.890 4.340 0.000 0.000 0.265 210 L C -0.286 176.521 176.870 -0.105 0.000 1.013 210 L CA -0.838 53.878 54.840 -0.207 0.000 0.820 210 L CB 2.326 44.223 42.059 -0.270 0.000 1.352 210 L HN -0.254 nan 8.230 nan 0.000 0.443 211 E N 0.255 120.391 120.200 -0.107 0.000 2.311 211 E HA 0.529 4.879 4.350 0.000 0.000 0.281 211 E C -2.084 174.478 176.600 -0.065 0.000 0.905 211 E CA -0.425 55.938 56.400 -0.062 0.000 0.778 211 E CB 2.431 32.106 29.700 -0.041 0.000 1.240 211 E HN 0.260 nan 8.360 nan 0.000 0.410 212 V N 2.552 122.433 119.914 -0.056 0.000 2.735 212 V HA 0.846 4.966 4.120 0.000 0.000 0.310 212 V C 0.189 176.207 176.094 -0.127 0.000 1.061 212 V CA -0.421 61.840 62.300 -0.066 0.000 0.913 212 V CB 1.991 33.794 31.823 -0.033 0.000 1.005 212 V HN 0.722 nan 8.190 nan 0.000 0.428 213 G N 2.269 110.977 108.800 -0.154 0.000 2.566 213 G HA2 0.691 4.651 3.960 0.000 0.000 0.311 213 G HA3 0.691 4.651 3.960 0.000 0.000 0.311 213 G C -1.540 173.067 174.900 -0.488 0.000 1.322 213 G CA -0.523 44.374 45.100 -0.338 0.000 0.969 213 G HN 0.570 nan 8.290 nan 0.000 0.490 214 V N 0.506 119.762 119.914 -1.097 0.000 2.735 214 V HA 0.846 4.966 4.120 0.000 0.000 0.310 214 V C 0.086 175.554 176.094 -1.043 0.000 1.061 214 V CA -0.872 60.800 62.300 -1.048 0.000 0.913 214 V CB 1.771 32.674 31.823 -1.534 0.000 1.005 214 V HN 1.190 nan 8.190 nan 0.000 0.428 215 A N 2.632 125.231 122.820 -0.368 0.000 2.330 215 A HA 0.923 5.243 4.320 0.000 0.000 0.313 215 A C -0.070 177.488 177.584 -0.045 0.000 1.124 215 A CA -0.187 51.822 52.037 -0.047 0.000 0.774 215 A CB 1.529 20.663 19.000 0.222 0.000 1.198 215 A HN 1.038 nan 8.150 nan 0.000 0.465 216 T N -0.886 113.684 114.554 0.026 0.000 2.831 216 T HA 0.640 4.990 4.350 0.000 0.000 0.287 216 T C -0.135 174.625 174.700 0.100 0.000 1.070 216 T CA -0.925 61.221 62.100 0.078 0.000 1.010 216 T CB 0.769 69.709 68.868 0.119 0.000 1.264 216 T HN 0.562 nan 8.240 nan 0.000 0.532 217 K N 1.761 122.219 120.400 0.096 0.000 2.466 217 K HA 0.175 4.495 4.320 0.000 0.000 0.278 217 K C -0.089 176.564 176.600 0.089 0.000 1.048 217 K CA 0.867 57.206 56.287 0.085 0.000 1.088 217 K CB -1.198 31.348 32.500 0.076 0.000 0.884 217 K HN 0.711 nan 8.250 nan 0.000 0.478 221 F N 5.495 125.510 119.950 0.108 0.000 2.547 221 F HA 0.724 5.251 4.527 0.000 0.000 0.316 221 F C -1.709 174.131 175.800 0.066 0.000 1.121 221 F CA -0.531 57.458 58.000 -0.019 0.000 0.911 221 F CB 1.010 39.989 39.000 -0.036 0.000 1.179 221 F HN 0.441 nan 8.300 nan 0.000 0.443 222 F N 1.777 121.103 119.950 -1.039 0.000 2.662 222 F HA 0.779 5.306 4.527 0.000 0.000 0.312 222 F C -0.928 174.360 175.800 -0.854 0.000 1.113 222 F CA -0.971 56.590 58.000 -0.732 0.000 0.951 222 F CB 1.284 40.034 39.000 -0.417 0.000 1.344 222 F HN 0.539 nan 8.300 nan 0.000 0.462 223 T N 0.388 114.750 114.554 -0.319 0.000 2.895 223 T HA 0.726 5.076 4.350 0.000 0.000 0.283 223 T C -0.499 174.171 174.700 -0.051 0.000 1.014 223 T CA -0.804 61.146 62.100 -0.251 0.000 1.037 223 T CB 1.343 70.142 68.868 -0.115 0.000 1.006 223 T HN 0.779 nan 8.240 nan 0.000 0.468 224 L N 2.520 123.715 121.223 -0.047 0.000 2.421 224 L HA 0.520 4.860 4.340 0.000 0.000 0.263 224 L C 1.127 178.018 176.870 0.034 0.000 1.122 224 L CA -1.006 53.865 54.840 0.051 0.000 0.804 224 L CB 1.170 43.281 42.059 0.087 0.000 1.150 224 L HN 0.971 nan 8.230 nan 0.000 0.457 225 S N 0.211 115.943 115.700 0.053 0.000 2.713 225 S HA 0.470 4.940 4.470 0.000 0.000 0.283 225 S C 0.945 175.565 174.600 0.034 0.000 1.161 225 S CA -0.223 57.997 58.200 0.033 0.000 0.999 225 S CB 1.641 64.861 63.200 0.032 0.000 1.039 225 S HN 0.690 nan 8.310 nan 0.000 0.548 226 A N 0.890 123.724 122.820 0.023 0.000 1.927 226 A HA -0.148 4.172 4.320 0.000 0.000 0.220 226 A C 2.090 179.693 177.584 0.033 0.000 1.185 226 A CA 1.736 53.788 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 0.839 nan 8.150 nan 0.000 0.451 227 E N 0.142 120.362 120.200 0.034 0.000 2.107 227 E HA -0.122 4.228 4.350 0.000 0.000 0.191 227 E C 1.755 178.386 176.600 0.051 0.000 0.982 227 E CA 1.183 57.605 56.400 0.037 0.000 0.809 227 E CB -0.676 29.042 29.700 0.031 0.000 0.756 227 E HN 0.824 nan 8.360 nan 0.000 0.459 228 N N 0.688 119.430 118.700 0.070 0.000 2.166 228 N HA -0.090 4.650 4.740 0.000 0.000 0.186 228 N C 1.953 177.526 175.510 0.104 0.000 1.019 228 N CA 0.669 53.784 53.050 0.108 0.000 0.856 228 N CB 0.018 38.601 38.487 0.161 0.000 0.993 228 N HN 0.114 nan 8.380 nan 0.000 0.426 229 I N 1.125 121.743 120.570 0.080 0.000 2.163 229 I HA -0.187 3.983 4.170 0.000 0.000 0.240 229 I C 2.544 178.694 176.117 0.055 0.000 1.081 229 I CA 1.163 62.503 61.300 0.066 0.000 1.353 229 I CB -0.729 37.296 38.000 0.041 0.000 1.054 229 I HN 0.140 nan 8.210 nan 0.000 0.407 230 E N 1.789 122.017 120.200 0.047 0.000 2.086 230 E HA -0.316 4.034 4.350 0.000 0.000 0.200 230 E C 2.041 178.663 176.600 0.037 0.000 1.012 230 E CA 2.075 58.499 56.400 0.041 0.000 0.812 230 E CB -0.325 29.395 29.700 0.034 0.000 0.743 230 E HN 0.457 nan 8.360 nan 0.000 0.453 231 E N -0.781 119.441 120.200 0.036 0.000 2.160 231 E HA -0.273 4.077 4.350 0.000 0.000 0.195 231 E C 2.049 178.662 176.600 0.022 0.000 0.991 231 E CA 1.062 57.477 56.400 0.025 0.000 0.810 231 E CB -0.021 29.693 29.700 0.024 0.000 0.742 231 E HN 0.031 nan 8.360 nan 0.000 0.466 232 R N -0.206 120.316 120.500 0.037 0.000 2.062 232 R HA -0.024 4.316 4.340 0.000 0.000 0.229 232 R C 2.176 178.501 176.300 0.041 0.000 1.128 232 R CA 0.719 56.843 56.100 0.039 0.000 0.960 232 R CB -0.530 29.809 30.300 0.065 0.000 0.855 232 R HN 0.174 nan 8.270 nan 0.000 0.432 233 L N -0.225 121.027 121.223 0.048 0.000 2.083 233 L HA -0.123 4.217 4.340 0.000 0.000 0.209 233 L C 2.145 179.037 176.870 0.038 0.000 1.083 233 L CA 1.354 56.227 54.840 0.054 0.000 0.752 233 L CB -0.758 41.339 42.059 0.064 0.000 0.899 233 L HN 0.006 nan 8.230 nan 0.000 0.433 234 V N -0.548 119.383 119.914 0.029 0.000 2.307 234 V HA -0.269 3.851 4.120 0.000 0.000 0.245 234 V C 2.687 178.790 176.094 0.014 0.000 1.045 234 V CA 1.513 63.825 62.300 0.019 0.000 1.024 234 V CB -1.021 30.811 31.823 0.014 0.000 0.651 234 V HN 0.487 nan 8.190 nan 0.000 0.449 235 A N 1.059 123.886 122.820 0.012 0.000 1.892 235 A HA -0.242 4.079 4.320 0.000 0.000 0.218 235 A C 2.086 179.678 177.584 0.013 0.000 1.188 235 A CA 2.413 54.454 52.037 0.007 0.000 0.631 235 A CB -0.716 18.284 19.000 0.000 0.000 0.822 235 A HN 0.718 nan 8.150 nan 0.000 0.447 236 I N -2.001 118.582 120.570 0.021 0.000 2.493 236 I HA 0.053 4.223 4.170 0.000 0.000 0.254 236 I C 2.226 178.350 176.117 0.013 0.000 1.160 236 I CA 1.263 62.576 61.300 0.022 0.000 1.445 236 I CB -0.873 37.146 38.000 0.032 0.000 1.086 236 I HN 0.146 nan 8.210 nan 0.000 0.433 237 A N 0.876 123.704 122.820 0.013 0.000 1.930 237 A HA -0.059 4.261 4.320 0.000 0.000 0.217 237 A C 1.827 179.413 177.584 0.003 0.000 1.175 237 A CA 1.082 53.123 52.037 0.007 0.000 0.627 237 A CB -0.777 18.229 19.000 0.009 0.000 0.815 237 A HN 0.628 nan 8.150 nan 0.000 0.443 238 E N -0.543 119.659 120.200 0.004 0.000 2.545 238 E HA 0.104 4.454 4.350 0.000 0.000 0.271 238 E C 0.599 177.201 176.600 0.003 0.000 1.508 238 E CA -0.048 56.353 56.400 0.003 0.000 1.774 238 E CB 0.030 29.731 29.700 0.002 0.000 1.460 238 E HN 0.725 nan 8.360 nan 0.000 0.449 239 Q N -0.243 119.559 119.800 0.002 0.000 2.010 239 Q HA 0.032 4.372 4.340 0.000 0.000 0.215 239 Q C -0.216 175.781 176.000 -0.004 0.000 0.697 239 Q CA -0.021 55.783 55.803 0.002 0.000 0.855 239 Q CB 0.890 29.633 28.738 0.007 0.000 1.235 239 Q HN 0.159 nan 8.270 nan 0.000 0.442 240 D N 0.000 120.395 120.400 -0.008 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 240 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683