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 2zcy_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 0.000 177.513 177.584 -0.119 0.000 1.274 6 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 6 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 7 G N -1.244 107.386 108.800 -0.282 0.000 3.327 7 G HA2 0.333 4.293 3.960 0.000 0.000 0.240 7 G HA3 0.333 4.293 3.960 0.000 0.000 0.240 7 G C 0.459 175.114 174.900 -0.407 0.000 1.222 7 G CA 0.590 45.508 45.100 -0.304 0.000 0.871 7 G HN 0.375 nan 8.290 nan 0.000 0.525 8 Y N 0.701 120.892 120.300 -0.182 0.000 2.457 8 Y HA 0.079 4.629 4.550 0.000 0.000 0.263 8 Y C 1.758 177.594 175.900 -0.108 0.000 1.164 8 Y CA -0.883 57.067 58.100 -0.250 0.000 1.274 8 Y CB 0.482 38.883 38.460 -0.098 0.000 1.097 8 Y HN 0.369 nan 8.280 nan 0.000 0.523 9 D N -0.493 119.959 120.400 0.086 0.000 2.338 9 D HA -0.065 4.575 4.640 0.000 0.000 0.239 9 D C 1.097 177.502 176.300 0.175 0.000 1.095 9 D CA 0.382 54.459 54.000 0.129 0.000 0.888 9 D CB 0.008 40.891 40.800 0.138 0.000 0.899 9 D HN 0.295 nan 8.370 nan 0.000 0.525 10 R N -0.977 119.596 120.500 0.121 0.000 2.509 10 R HA 0.196 4.536 4.340 0.000 0.000 0.297 10 R C 0.791 177.333 176.300 0.403 0.000 0.951 10 R CA -0.130 56.093 56.100 0.205 0.000 1.103 10 R CB 0.361 30.714 30.300 0.088 0.000 1.283 10 R HN 0.399 nan 8.270 nan 0.000 0.534 11 H N -0.229 118.949 119.070 0.180 0.000 2.855 11 H HA 0.238 4.795 4.556 0.000 0.000 0.259 11 H C 0.719 176.096 175.328 0.083 0.000 0.972 11 H CA -0.050 56.087 56.048 0.148 0.000 1.213 11 H CB 1.071 30.935 29.762 0.170 0.000 1.451 11 H HN 0.058 nan 8.280 nan 0.000 0.484 12 I N -1.179 119.504 120.570 0.188 0.000 3.042 12 I HA 0.439 4.609 4.170 0.000 0.000 0.310 12 I C 0.591 176.736 176.117 0.047 0.000 1.117 12 I CA -1.092 60.263 61.300 0.092 0.000 1.003 12 I CB 2.193 40.233 38.000 0.067 0.000 1.228 12 I HN -0.121 nan 8.210 nan 0.000 0.443 13 T N -0.590 113.967 114.554 0.005 0.000 3.768 13 T HA 0.347 4.697 4.350 0.000 0.000 0.372 13 T C 0.669 175.293 174.700 -0.128 0.000 1.243 13 T CA 0.849 62.914 62.100 -0.058 0.000 0.944 13 T CB 0.185 69.021 68.868 -0.054 0.000 1.883 13 T HN 0.967 nan 8.240 nan 0.000 0.541 14 E N -0.389 119.828 120.200 0.028 0.000 3.966 14 E HA -0.230 4.120 4.350 0.000 0.000 0.204 14 E C -0.799 175.819 176.600 0.029 0.000 1.215 14 E CA 1.958 58.369 56.400 0.017 0.000 2.203 14 E CB -0.982 28.719 29.700 0.003 0.000 1.837 14 E HN 0.554 nan 8.360 nan 0.000 0.327 15 F N -1.588 118.373 119.950 0.019 0.000 2.654 15 F HA 0.258 4.785 4.527 0.000 0.000 0.308 15 F C 0.827 176.637 175.800 0.017 0.000 1.108 15 F CA 0.100 58.099 58.000 -0.002 0.000 0.957 15 F CB 1.700 40.699 39.000 -0.003 0.000 1.309 15 F HN 0.187 nan 8.300 nan 0.000 0.446 16 S N 0.779 116.617 115.700 0.230 0.000 2.541 16 S HA 0.155 4.625 4.470 0.000 0.000 0.219 16 S C 1.290 175.970 174.600 0.134 0.000 1.025 16 S CA 0.207 58.513 58.200 0.177 0.000 0.917 16 S CB -0.067 63.240 63.200 0.177 0.000 0.859 16 S HN 0.618 nan 8.310 nan 0.000 0.584 17 K N 2.233 122.611 120.400 -0.037 0.000 2.365 17 K HA 0.140 4.460 4.320 0.000 0.000 0.197 17 K C 0.962 177.560 176.600 -0.003 0.000 1.042 17 K CA 0.642 56.921 56.287 -0.013 0.000 0.987 17 K CB -0.130 32.362 32.500 -0.013 0.000 0.779 17 K HN 0.615 nan 8.250 nan 0.000 0.484 18 S N 1.297 117.001 115.700 0.006 0.000 3.290 18 S HA -0.214 4.256 4.470 0.000 0.000 0.213 18 S C 1.075 175.688 174.600 0.021 0.000 0.415 18 S CA 0.435 58.613 58.200 -0.037 0.000 1.350 18 S CB -2.268 60.835 63.200 -0.162 0.000 0.669 18 S HN 0.521 nan 8.310 nan 0.000 0.260 19 G N 0.432 109.235 108.800 0.005 0.000 2.485 19 G HA2 -0.329 3.631 3.960 0.000 0.000 0.320 19 G HA3 -0.329 3.631 3.960 0.000 0.000 0.320 19 G C 0.272 175.259 174.900 0.146 0.000 0.882 19 G CA 1.076 46.180 45.100 0.006 0.000 0.878 19 G HN 0.836 nan 8.290 nan 0.000 0.509 20 R N -1.620 118.910 120.500 0.049 0.000 2.828 20 R HA 0.738 5.079 4.340 0.000 0.000 0.264 20 R C -0.069 176.103 176.300 -0.213 0.000 1.022 20 R CA -1.018 55.002 56.100 -0.134 0.000 1.021 20 R CB 1.261 31.317 30.300 -0.407 0.000 1.163 20 R HN 0.115 nan 8.270 nan 0.000 0.494 21 L N 2.793 123.844 121.223 -0.286 0.000 2.408 21 L HA 0.291 4.631 4.340 0.000 0.000 0.257 21 L C 0.017 176.702 176.870 -0.307 0.000 1.053 21 L CA -0.424 54.261 54.840 -0.259 0.000 0.922 21 L CB 0.654 42.601 42.059 -0.186 0.000 1.261 21 L HN 0.691 nan 8.230 nan 0.000 0.458 22 Y N 0.199 120.373 120.300 -0.211 0.000 2.151 22 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 22 Y C 2.489 177.966 175.900 -0.705 0.000 1.166 22 Y CA 1.345 59.131 58.100 -0.523 0.000 1.163 22 Y CB -0.071 38.059 38.460 -0.551 0.000 0.974 22 Y HN 0.555 nan 8.280 nan 0.000 0.511 23 Q N -0.312 119.363 119.800 -0.209 0.000 2.234 23 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 23 Q C 2.453 178.450 176.000 -0.005 0.000 0.980 23 Q CA 1.308 57.064 55.803 -0.080 0.000 0.869 23 Q CB -0.569 28.181 28.738 0.021 0.000 0.912 23 Q HN 0.421 nan 8.270 nan 0.000 0.436 24 V N 0.704 120.612 119.914 -0.011 0.000 2.488 24 V HA -0.187 3.933 4.120 0.000 0.000 0.246 24 V C 2.013 178.264 176.094 0.262 0.000 1.046 24 V CA 1.479 63.842 62.300 0.105 0.000 1.053 24 V CB -0.372 31.511 31.823 0.101 0.000 0.679 24 V HN 0.346 nan 8.190 nan 0.000 0.458 25 E N -0.500 119.782 120.200 0.137 0.000 2.072 25 E HA -0.194 4.156 4.350 0.000 0.000 0.191 25 E C 2.213 179.067 176.600 0.424 0.000 0.985 25 E CA 1.426 57.969 56.400 0.239 0.000 0.801 25 E CB -0.191 29.568 29.700 0.098 0.000 0.750 25 E HN 0.621 nan 8.360 nan 0.000 0.452 26 Y N 0.500 120.931 120.300 0.217 0.000 2.352 26 Y HA -0.054 4.496 4.550 0.000 0.000 0.292 26 Y C 2.312 178.300 175.900 0.146 0.000 1.136 26 Y CA 0.426 58.626 58.100 0.166 0.000 1.227 26 Y CB -1.112 37.431 38.460 0.137 0.000 0.991 26 Y HN 0.036 nan 8.280 nan 0.000 0.545 27 A N -0.114 122.879 122.820 0.287 0.000 1.877 27 A HA -0.179 4.141 4.320 0.000 0.000 0.216 27 A C 2.092 179.747 177.584 0.118 0.000 1.186 27 A CA 1.371 53.491 52.037 0.138 0.000 0.620 27 A CB -1.338 17.686 19.000 0.040 0.000 0.822 27 A HN 0.320 nan 8.150 nan 0.000 0.443 28 F N 0.040 120.054 119.950 0.107 0.000 2.120 28 F HA -0.213 4.314 4.527 0.000 0.000 0.300 28 F C 2.332 178.181 175.800 0.082 0.000 1.095 28 F CA 2.031 60.083 58.000 0.087 0.000 1.249 28 F CB -0.181 38.867 39.000 0.081 0.000 0.995 28 F HN 0.057 nan 8.300 nan 0.000 0.480 29 K N 0.392 120.975 120.400 0.305 0.000 2.074 29 K HA -0.149 4.171 4.320 0.000 0.000 0.209 29 K C 2.158 178.829 176.600 0.119 0.000 1.048 29 K CA 1.328 57.727 56.287 0.186 0.000 0.926 29 K CB -0.923 31.673 32.500 0.159 0.000 0.713 29 K HN 0.199 nan 8.250 nan 0.000 0.444 30 A N 0.078 122.962 122.820 0.108 0.000 2.019 30 A HA -0.165 4.155 4.320 0.000 0.000 0.219 30 A C 2.106 179.718 177.584 0.047 0.000 1.164 30 A CA 2.246 54.321 52.037 0.063 0.000 0.644 30 A CB -1.224 17.808 19.000 0.054 0.000 0.805 30 A HN 0.552 nan 8.150 nan 0.000 0.449 31 T N -1.963 112.622 114.554 0.050 0.000 2.897 31 T HA -0.134 4.216 4.350 0.000 0.000 0.271 31 T C 1.311 176.024 174.700 0.022 0.000 1.084 31 T CA 1.583 63.700 62.100 0.028 0.000 1.123 31 T CB -0.489 68.394 68.868 0.025 0.000 0.865 31 T HN 0.400 nan 8.240 nan 0.000 0.496 32 N N 0.961 119.683 118.700 0.037 0.000 2.336 32 N HA 0.076 4.816 4.740 0.000 0.000 0.189 32 N C 1.228 176.738 175.510 -0.001 0.000 1.113 32 N CA 0.099 53.158 53.050 0.016 0.000 0.858 32 N CB -0.285 38.222 38.487 0.033 0.000 0.970 32 N HN 0.578 nan 8.380 nan 0.000 0.471 33 Q N 0.889 120.694 119.800 0.008 0.000 2.590 33 Q HA -0.057 4.283 4.340 0.000 0.000 0.194 33 Q C -0.369 175.625 176.000 -0.010 0.000 0.877 33 Q CA 0.646 56.453 55.803 0.007 0.000 1.091 33 Q CB -0.797 27.954 28.738 0.021 0.000 1.085 33 Q HN 0.329 nan 8.270 nan 0.000 0.602 34 N N -0.618 118.043 118.700 -0.065 0.000 3.596 34 N HA 0.019 4.759 4.740 0.000 0.000 0.135 34 N C -1.631 173.843 175.510 -0.061 0.000 0.982 34 N CA -0.223 52.801 53.050 -0.043 0.000 2.806 34 N CB 0.291 38.766 38.487 -0.021 0.000 1.378 34 N HN -0.027 nan 8.380 nan 0.000 0.776 35 I N 1.040 121.548 120.570 -0.104 0.000 2.608 35 I HA 0.456 4.626 4.170 0.000 0.000 0.295 35 I C -0.405 175.656 176.117 -0.093 0.000 1.049 35 I CA -0.547 60.681 61.300 -0.120 0.000 1.063 35 I CB 1.712 39.566 38.000 -0.243 0.000 1.248 35 I HN 0.152 nan 8.210 nan 0.000 0.424 36 N N 3.088 121.752 118.700 -0.059 0.000 2.459 36 N HA 0.685 5.425 4.740 0.000 0.000 0.288 36 N C -0.633 174.841 175.510 -0.058 0.000 1.186 36 N CA -0.336 52.690 53.050 -0.041 0.000 0.917 36 N CB 2.459 40.946 38.487 -0.001 0.000 1.219 36 N HN 0.690 nan 8.380 nan 0.000 0.525 37 S N -0.416 115.255 115.700 -0.049 0.000 2.550 37 S HA 0.736 5.206 4.470 0.000 0.000 0.270 37 S C -1.307 173.267 174.600 -0.044 0.000 1.145 37 S CA -0.870 57.297 58.200 -0.055 0.000 0.852 37 S CB 1.437 64.602 63.200 -0.058 0.000 1.119 37 S HN 0.478 nan 8.310 nan 0.000 0.465 38 L N -0.963 120.238 121.223 -0.038 0.000 2.465 38 L HA 1.092 5.432 4.340 0.000 0.000 0.257 38 L C -0.831 176.025 176.870 -0.023 0.000 0.988 38 L CA -0.946 53.876 54.840 -0.031 0.000 0.827 38 L CB 1.369 43.427 42.059 -0.002 0.000 1.397 38 L HN 1.240 nan 8.230 nan 0.000 0.410 39 A N 1.714 124.515 122.820 -0.031 0.000 2.414 39 A HA 0.951 5.271 4.320 0.000 0.000 0.306 39 A C -0.755 176.827 177.584 -0.005 0.000 1.054 39 A CA -0.123 51.905 52.037 -0.016 0.000 0.724 39 A CB 1.810 20.791 19.000 -0.032 0.000 1.267 39 A HN 1.872 nan 8.150 nan 0.000 0.418 40 V N -0.639 119.280 119.914 0.007 0.000 3.040 40 V HA 0.764 4.884 4.120 0.000 0.000 0.312 40 V C -0.591 175.487 176.094 -0.027 0.000 1.115 40 V CA -1.208 61.082 62.300 -0.016 0.000 0.998 40 V CB 1.882 33.692 31.823 -0.021 0.000 1.042 40 V HN 0.872 nan 8.190 nan 0.000 0.433 41 R N 1.553 122.021 120.500 -0.054 0.000 2.295 41 R HA 0.658 4.998 4.340 0.000 0.000 0.324 41 R C 0.461 176.722 176.300 -0.065 0.000 0.968 41 R CA -0.079 56.000 56.100 -0.035 0.000 0.837 41 R CB 1.897 32.187 30.300 -0.018 0.000 1.133 41 R HN 1.121 nan 8.270 nan 0.000 0.450 42 G N 1.045 109.828 108.800 -0.028 0.000 2.508 42 G HA2 0.005 3.965 3.960 0.000 0.000 0.278 42 G HA3 0.005 3.965 3.960 0.000 0.000 0.278 42 G C 0.460 175.355 174.900 -0.007 0.000 1.389 42 G CA -0.397 44.688 45.100 -0.025 0.000 1.050 42 G HN 0.538 nan 8.290 nan 0.000 0.522 43 K N -0.836 119.569 120.400 0.008 0.000 2.148 43 K HA -0.058 4.262 4.320 0.000 0.000 0.204 43 K C 0.242 176.862 176.600 0.034 0.000 1.050 43 K CA 1.692 57.989 56.287 0.016 0.000 0.942 43 K CB 0.155 32.667 32.500 0.020 0.000 0.724 43 K HN 0.578 nan 8.250 nan 0.000 0.446 44 D N -0.842 119.589 120.400 0.053 0.000 3.279 44 D HA 0.076 4.716 4.640 0.000 0.000 0.336 44 D C -0.622 175.728 176.300 0.084 0.000 1.512 44 D CA -0.644 53.395 54.000 0.065 0.000 0.754 44 D CB -0.971 39.870 40.800 0.067 0.000 1.278 44 D HN 0.203 nan 8.370 nan 0.000 0.553 45 C N -1.726 117.620 119.300 0.077 0.000 3.321 45 C HA 0.953 5.413 4.460 0.000 0.000 0.329 45 C C -0.883 174.137 174.990 0.050 0.000 1.394 45 C CA -0.452 58.613 59.018 0.078 0.000 1.291 45 C CB 1.601 29.422 27.740 0.136 0.000 1.606 45 C HN 0.183 nan 8.230 nan 0.000 0.463 46 T N 1.239 115.810 114.554 0.029 0.000 2.916 46 T HA 0.692 5.042 4.350 0.000 0.000 0.298 46 T C -0.958 173.743 174.700 0.001 0.000 1.031 46 T CA -0.377 61.741 62.100 0.029 0.000 0.993 46 T CB 1.658 70.560 68.868 0.057 0.000 1.045 46 T HN 0.902 nan 8.240 nan 0.000 0.454 47 V N 3.162 123.082 119.914 0.010 0.000 2.656 47 V HA 0.759 4.879 4.120 0.000 0.000 0.307 47 V C -0.384 175.716 176.094 0.011 0.000 1.051 47 V CA -0.924 61.372 62.300 -0.006 0.000 0.893 47 V CB 1.906 33.751 31.823 0.036 0.000 0.999 47 V HN 0.827 nan 8.190 nan 0.000 0.426 48 V N 2.706 122.621 119.914 0.002 0.000 2.531 48 V HA 0.772 4.892 4.120 0.000 0.000 0.301 48 V C -0.886 175.198 176.094 -0.017 0.000 1.034 48 V CA -0.630 61.674 62.300 0.006 0.000 0.865 48 V CB 1.517 33.360 31.823 0.033 0.000 0.995 48 V HN 0.588 nan 8.190 nan 0.000 0.424 49 I N 3.774 124.328 120.570 -0.026 0.000 2.493 49 I HA 0.816 4.986 4.170 0.000 0.000 0.298 49 I C 0.222 176.294 176.117 -0.075 0.000 0.998 49 I CA 0.204 61.468 61.300 -0.059 0.000 1.137 49 I CB 2.062 40.024 38.000 -0.063 0.000 1.310 49 I HN 0.930 nan 8.210 nan 0.000 0.445 50 S N 4.310 119.949 115.700 -0.103 0.000 2.536 50 S HA 0.499 4.969 4.470 0.000 0.000 0.271 50 S C -1.029 173.482 174.600 -0.149 0.000 1.134 50 S CA -0.726 57.412 58.200 -0.103 0.000 0.897 50 S CB 1.067 64.232 63.200 -0.057 0.000 1.094 50 S HN 0.558 nan 8.310 nan 0.000 0.473 51 Q N 2.016 121.725 119.800 -0.151 0.000 2.454 51 Q HA 0.313 4.653 4.340 0.000 0.000 0.247 51 Q C -0.577 175.368 176.000 -0.092 0.000 1.028 51 Q CA 0.136 55.846 55.803 -0.155 0.000 0.910 51 Q CB 0.680 29.373 28.738 -0.075 0.000 1.276 51 Q HN 0.492 nan 8.270 nan 0.000 0.489 52 K N 1.636 122.001 120.400 -0.059 0.000 2.541 52 K HA 0.294 4.615 4.320 0.000 0.000 0.250 52 K C -1.514 175.098 176.600 0.019 0.000 0.950 52 K CA -0.458 55.825 56.287 -0.005 0.000 0.805 52 K CB 0.908 33.405 32.500 -0.005 0.000 1.166 52 K HN 0.347 nan 8.250 nan 0.000 0.430 53 K N 3.558 123.978 120.400 0.033 0.000 2.575 53 K HA 0.287 4.607 4.320 0.000 0.000 0.236 53 K C -1.099 175.529 176.600 0.046 0.000 0.976 53 K CA -0.724 55.586 56.287 0.038 0.000 0.985 53 K CB 1.992 34.509 32.500 0.029 0.000 1.198 53 K HN 0.197 nan 8.250 nan 0.000 0.464 54 V N 4.559 124.498 119.914 0.041 0.000 2.225 54 V HA 0.127 4.247 4.120 0.000 0.000 0.264 54 V C -1.082 175.030 176.094 0.030 0.000 1.067 54 V CA -1.018 61.305 62.300 0.038 0.000 0.903 54 V CB 0.509 32.352 31.823 0.032 0.000 1.136 54 V HN 0.697 nan 8.190 nan 0.000 0.456 55 P HA -0.020 nan 4.420 nan 0.000 0.222 55 P C 0.342 177.653 177.300 0.019 0.000 1.153 55 P CA 0.497 63.611 63.100 0.023 0.000 0.798 55 P CB 0.560 32.273 31.700 0.022 0.000 0.796 56 D N 0.828 121.240 120.400 0.020 0.000 2.390 56 D HA 0.024 4.664 4.640 0.000 0.000 0.249 56 D C 1.076 177.384 176.300 0.014 0.000 1.144 56 D CA 0.056 54.065 54.000 0.016 0.000 0.880 56 D CB 1.122 41.931 40.800 0.016 0.000 1.182 56 D HN -0.003 nan 8.370 nan 0.000 0.451 57 K N 2.925 123.331 120.400 0.011 0.000 2.296 57 K HA 0.033 4.353 4.320 0.000 0.000 0.200 57 K C 1.657 178.262 176.600 0.008 0.000 1.048 57 K CA 0.424 56.717 56.287 0.010 0.000 0.966 57 K CB 0.329 32.834 32.500 0.008 0.000 0.754 57 K HN 0.449 nan 8.250 nan 0.000 0.466 58 L N 1.208 122.436 121.223 0.008 0.000 2.554 58 L HA 0.061 4.401 4.340 0.000 0.000 0.226 58 L C 0.869 177.743 176.870 0.006 0.000 1.137 58 L CA 0.085 54.929 54.840 0.006 0.000 0.863 58 L CB -0.163 41.900 42.059 0.006 0.000 0.985 58 L HN 0.079 nan 8.230 nan 0.000 0.451 59 L N 0.295 121.523 121.223 0.007 0.000 2.395 59 L HA 0.125 4.466 4.340 0.000 0.000 0.269 59 L C 0.149 177.021 176.870 0.004 0.000 1.133 59 L CA -0.293 54.550 54.840 0.006 0.000 0.812 59 L CB 0.727 42.792 42.059 0.010 0.000 1.125 59 L HN -0.067 nan 8.230 nan 0.000 0.452 60 D N 3.926 124.325 120.400 -0.000 0.000 2.441 60 D HA 0.176 4.816 4.640 0.000 0.000 0.221 60 D C -1.687 174.610 176.300 -0.005 0.000 1.156 60 D CA -2.115 51.884 54.000 -0.002 0.000 0.896 60 D CB 1.411 42.208 40.800 -0.005 0.000 1.028 60 D HN 0.155 nan 8.370 nan 0.000 0.509 61 P HA -0.205 nan 4.420 nan 0.000 0.218 61 P C 1.292 178.586 177.300 -0.010 0.000 1.150 61 P CA 1.684 64.784 63.100 -0.000 0.000 0.841 61 P CB 0.021 31.724 31.700 0.004 0.000 0.784 62 T N -4.608 109.939 114.554 -0.012 0.000 2.962 62 T HA -0.110 4.241 4.350 0.000 0.000 0.270 62 T C 1.532 176.212 174.700 -0.033 0.000 1.088 62 T CA 1.675 63.763 62.100 -0.020 0.000 1.127 62 T CB -1.523 67.337 68.868 -0.014 0.000 0.883 62 T HN 0.238 nan 8.240 nan 0.000 0.493 63 T N -0.582 113.953 114.554 -0.032 0.000 3.107 63 T HA 0.370 4.720 4.350 0.000 0.000 0.249 63 T C 0.316 174.975 174.700 -0.068 0.000 1.096 63 T CA -0.486 61.587 62.100 -0.045 0.000 1.012 63 T CB -0.318 68.531 68.868 -0.031 0.000 0.977 63 T HN 0.213 nan 8.240 nan 0.000 0.527 64 V N 1.882 121.759 119.914 -0.062 0.000 2.350 64 V HA 0.726 4.846 4.120 0.000 0.000 0.276 64 V C -0.122 175.910 176.094 -0.103 0.000 1.028 64 V CA -0.395 61.860 62.300 -0.075 0.000 0.860 64 V CB 0.919 32.736 31.823 -0.011 0.000 0.990 64 V HN 0.510 nan 8.190 nan 0.000 0.453 65 S N 3.652 119.217 115.700 -0.224 0.000 2.558 65 S HA 0.577 5.047 4.470 0.000 0.000 0.277 65 S C -1.156 173.147 174.600 -0.494 0.000 1.143 65 S CA -0.393 57.658 58.200 -0.248 0.000 0.865 65 S CB 1.226 64.256 63.200 -0.282 0.000 1.102 65 S HN 0.515 nan 8.310 nan 0.000 0.454 66 Y N 2.400 122.552 120.300 -0.247 0.000 2.660 66 Y HA 0.534 5.084 4.550 0.000 0.000 0.254 66 Y C 0.142 175.903 175.900 -0.230 0.000 1.176 66 Y CA -0.216 57.790 58.100 -0.158 0.000 1.195 66 Y CB 0.593 39.050 38.460 -0.005 0.000 1.190 66 Y HN 0.441 nan 8.280 nan 0.000 0.535 67 I N 0.601 120.935 120.570 -0.393 0.000 2.441 67 I HA 0.364 4.534 4.170 0.000 0.000 0.295 67 I C -1.050 174.734 176.117 -0.555 0.000 0.994 67 I CA -0.658 60.505 61.300 -0.228 0.000 1.144 67 I CB 1.592 39.565 38.000 -0.045 0.000 1.314 67 I HN -0.124 nan 8.210 nan 0.000 0.445 68 F N 3.511 123.474 119.950 0.023 0.000 2.576 68 F HA 0.404 4.932 4.527 0.000 0.000 0.313 68 F C -0.309 175.477 175.800 -0.023 0.000 1.078 68 F CA -0.751 57.254 58.000 0.008 0.000 0.921 68 F CB 1.624 40.604 39.000 -0.034 0.000 1.232 68 F HN 0.259 nan 8.300 nan 0.000 0.459 69 C N 4.224 123.658 119.300 0.224 0.000 2.203 69 C HA 0.338 4.798 4.460 0.000 0.000 0.325 69 C C 1.702 176.740 174.990 0.080 0.000 1.156 69 C CA -0.613 58.487 59.018 0.137 0.000 1.597 69 C CB -0.889 27.009 27.740 0.263 0.000 2.148 69 C HN 0.641 nan 8.230 nan 0.000 0.472 70 I N 2.260 122.824 120.570 -0.011 0.000 2.406 70 I HA -0.005 4.166 4.170 0.000 0.000 0.249 70 I C 1.454 177.575 176.117 0.007 0.000 1.122 70 I CA 1.286 62.592 61.300 0.009 0.000 1.431 70 I CB -0.996 37.006 38.000 0.003 0.000 1.087 70 I HN 0.770 nan 8.210 nan 0.000 0.424 71 S N -0.886 114.816 115.700 0.003 0.000 2.643 71 S HA 0.411 4.881 4.470 0.000 0.000 0.270 71 S C 0.556 175.196 174.600 0.067 0.000 1.166 71 S CA -0.751 57.465 58.200 0.027 0.000 0.815 71 S CB 2.195 65.394 63.200 -0.002 0.000 1.139 71 S HN -0.008 nan 8.310 nan 0.000 0.472 72 R N 0.851 121.398 120.500 0.079 0.000 2.133 72 R HA -0.113 4.227 4.340 0.000 0.000 0.247 72 R C 1.964 178.347 176.300 0.138 0.000 1.151 72 R CA 3.100 59.266 56.100 0.110 0.000 0.971 72 R CB -1.238 29.114 30.300 0.088 0.000 0.866 72 R HN 0.918 nan 8.270 nan 0.000 0.447 73 T N -2.983 111.627 114.554 0.094 0.000 3.000 73 T HA 0.327 4.678 4.350 0.000 0.000 0.248 73 T C 0.763 175.492 174.700 0.048 0.000 1.034 73 T CA -0.315 61.843 62.100 0.098 0.000 1.060 73 T CB 0.235 69.142 68.868 0.066 0.000 0.983 73 T HN -0.036 nan 8.240 nan 0.000 0.482 74 I N 2.593 123.139 120.570 -0.040 0.000 2.353 74 I HA 0.600 4.770 4.170 0.000 0.000 0.293 74 I C 0.680 176.531 176.117 -0.444 0.000 0.992 74 I CA -0.534 60.678 61.300 -0.147 0.000 1.268 74 I CB 0.880 38.821 38.000 -0.099 0.000 1.387 74 I HN 0.314 nan 8.210 nan 0.000 0.478 75 G N 6.289 114.617 108.800 -0.786 0.000 2.482 75 G HA2 0.702 4.662 3.960 0.000 0.000 0.317 75 G HA3 0.702 4.662 3.960 0.000 0.000 0.317 75 G C -1.117 173.444 174.900 -0.565 0.000 1.241 75 G CA -0.618 43.526 45.100 -1.593 0.000 0.967 75 G HN 0.544 nan 8.290 nan 0.000 0.482 76 M N 2.803 122.204 119.600 -0.332 0.000 2.326 76 M HA 0.602 5.082 4.480 0.000 0.000 0.292 76 M C -1.737 174.552 176.300 -0.018 0.000 1.081 76 M CA -0.892 54.283 55.300 -0.208 0.000 0.919 76 M CB 2.250 34.713 32.600 -0.229 0.000 1.634 76 M HN 0.461 nan 8.290 nan 0.000 0.451 77 V N 6.018 125.884 119.914 -0.080 0.000 2.513 77 V HA 0.735 4.856 4.120 0.000 0.000 0.299 77 V C -1.292 174.805 176.094 0.005 0.000 1.035 77 V CA -0.358 61.963 62.300 0.035 0.000 0.889 77 V CB 2.075 33.902 31.823 0.006 0.000 0.988 77 V HN 0.736 nan 8.190 nan 0.000 0.440 78 V N 5.762 125.769 119.914 0.154 0.000 2.513 78 V HA 0.521 4.641 4.120 0.000 0.000 0.299 78 V C -0.343 175.815 176.094 0.105 0.000 1.035 78 V CA -0.747 61.627 62.300 0.123 0.000 0.889 78 V CB 2.013 33.976 31.823 0.233 0.000 0.988 78 V HN 0.960 nan 8.190 nan 0.000 0.440 79 N N 2.786 121.498 118.700 0.019 0.000 2.511 79 N HA 0.751 5.491 4.740 0.000 0.000 0.249 79 N C 0.011 175.518 175.510 -0.005 0.000 0.971 79 N CA 0.287 53.317 53.050 -0.033 0.000 0.938 79 N CB 1.659 40.122 38.487 -0.039 0.000 1.131 79 N HN 1.148 nan 8.380 nan 0.000 0.505 80 G N 1.943 110.744 108.800 0.002 0.000 2.356 80 G HA2 0.062 4.022 3.960 0.000 0.000 0.300 80 G HA3 0.062 4.022 3.960 0.000 0.000 0.300 80 G C -3.223 171.765 174.900 0.146 0.000 1.331 80 G CA -1.033 44.094 45.100 0.045 0.000 0.905 80 G HN 0.191 nan 8.290 nan 0.000 0.587 81 P HA 0.191 nan 4.420 nan 0.000 0.264 81 P C 1.102 178.524 177.300 0.203 0.000 1.183 81 P CA -0.331 62.866 63.100 0.162 0.000 0.763 81 P CB 0.736 32.484 31.700 0.080 0.000 0.807 82 I N 7.100 127.798 120.570 0.213 0.000 2.208 82 I HA -0.143 4.027 4.170 0.000 0.000 0.245 82 I C -0.811 175.324 176.117 0.030 0.000 1.097 82 I CA 1.727 63.066 61.300 0.065 0.000 1.363 82 I CB -1.264 36.685 38.000 -0.084 0.000 1.051 82 I HN 0.446 nan 8.210 nan 0.000 0.413 83 P HA -0.155 nan 4.420 nan 0.000 0.216 83 P C 0.983 178.270 177.300 -0.022 0.000 1.153 83 P CA 1.715 64.812 63.100 -0.004 0.000 0.848 83 P CB -0.111 31.586 31.700 -0.005 0.000 0.787 84 D N -0.137 120.256 120.400 -0.011 0.000 2.183 84 D HA -0.031 4.609 4.640 0.000 0.000 0.203 84 D C 2.217 178.486 176.300 -0.051 0.000 0.969 84 D CA 1.296 55.275 54.000 -0.034 0.000 0.842 84 D CB -0.777 40.011 40.800 -0.021 0.000 0.957 84 D HN 0.078 nan 8.370 nan 0.000 0.484 85 A N 0.927 123.736 122.820 -0.019 0.000 1.883 85 A HA -0.217 4.103 4.320 0.000 0.000 0.217 85 A C 2.159 179.582 177.584 -0.269 0.000 1.186 85 A CA 1.464 53.463 52.037 -0.062 0.000 0.624 85 A CB -0.455 18.620 19.000 0.125 0.000 0.822 85 A HN 0.130 nan 8.150 nan 0.000 0.444 86 R N -0.761 119.637 120.500 -0.169 0.000 2.092 86 R HA -0.125 4.216 4.340 0.000 0.000 0.231 86 R C 2.214 178.401 176.300 -0.189 0.000 1.119 86 R CA 1.411 57.386 56.100 -0.208 0.000 0.970 86 R CB -0.475 29.801 30.300 -0.041 0.000 0.864 86 R HN 0.823 nan 8.270 nan 0.000 0.440 87 N N 0.654 119.277 118.700 -0.128 0.000 2.069 87 N HA -0.191 4.549 4.740 0.000 0.000 0.191 87 N C 1.775 177.217 175.510 -0.113 0.000 1.031 87 N CA 1.403 54.392 53.050 -0.101 0.000 0.852 87 N CB -0.038 38.398 38.487 -0.085 0.000 1.018 87 N HN 0.205 nan 8.380 nan 0.000 0.423 88 A N 0.479 123.216 122.820 -0.137 0.000 1.898 88 A HA 0.070 4.390 4.320 0.000 0.000 0.216 88 A C 2.389 179.871 177.584 -0.170 0.000 1.181 88 A CA 1.608 53.576 52.037 -0.115 0.000 0.620 88 A CB -1.219 17.719 19.000 -0.104 0.000 0.819 88 A HN 0.517 nan 8.150 nan 0.000 0.442 89 A N -0.240 122.360 122.820 -0.366 0.000 1.865 89 A HA -0.082 4.238 4.320 0.000 0.000 0.217 89 A C 2.140 179.605 177.584 -0.198 0.000 1.191 89 A CA 1.838 53.614 52.037 -0.435 0.000 0.623 89 A CB -0.805 17.586 19.000 -1.015 0.000 0.826 89 A HN 0.764 nan 8.150 nan 0.000 0.444 90 L N -0.255 120.869 121.223 -0.166 0.000 2.013 90 L HA -0.194 4.146 4.340 0.000 0.000 0.212 90 L C 2.399 179.235 176.870 -0.057 0.000 1.073 90 L CA 2.703 57.494 54.840 -0.082 0.000 0.753 90 L CB -0.725 41.294 42.059 -0.066 0.000 0.890 90 L HN 0.416 nan 8.230 nan 0.000 0.432 91 R N 0.183 120.649 120.500 -0.056 0.000 2.073 91 R HA -0.069 4.271 4.340 0.000 0.000 0.234 91 R C 2.171 178.450 176.300 -0.034 0.000 1.134 91 R CA 1.865 57.946 56.100 -0.032 0.000 0.952 91 R CB -1.146 29.146 30.300 -0.014 0.000 0.850 91 R HN 0.499 nan 8.270 nan 0.000 0.433 92 A N 0.698 123.498 122.820 -0.035 0.000 1.940 92 A HA -0.180 4.140 4.320 0.000 0.000 0.219 92 A C 2.038 179.595 177.584 -0.045 0.000 1.176 92 A CA 1.841 53.855 52.037 -0.039 0.000 0.631 92 A CB -0.445 18.580 19.000 0.041 0.000 0.814 92 A HN 0.421 nan 8.150 nan 0.000 0.446 93 K N -0.373 120.009 120.400 -0.030 0.000 2.026 93 K HA -0.074 4.246 4.320 0.000 0.000 0.208 93 K C 2.337 178.927 176.600 -0.017 0.000 1.048 93 K CA 1.191 57.467 56.287 -0.018 0.000 0.929 93 K CB -0.336 32.160 32.500 -0.006 0.000 0.713 93 K HN 0.444 nan 8.250 nan 0.000 0.439 94 A N 1.661 124.469 122.820 -0.020 0.000 1.902 94 A HA -0.175 4.145 4.320 0.000 0.000 0.217 94 A C 1.945 179.525 177.584 -0.007 0.000 1.181 94 A CA 1.378 53.406 52.037 -0.016 0.000 0.623 94 A CB -0.276 18.712 19.000 -0.019 0.000 0.818 94 A HN 0.171 nan 8.150 nan 0.000 0.443 95 E N -0.003 120.187 120.200 -0.017 0.000 2.110 95 E HA -0.145 4.205 4.350 0.000 0.000 0.193 95 E C 2.287 178.895 176.600 0.013 0.000 0.988 95 E CA 1.225 57.620 56.400 -0.008 0.000 0.804 95 E CB -0.483 29.184 29.700 -0.056 0.000 0.745 95 E HN 0.595 nan 8.360 nan 0.000 0.458 96 A N 1.346 124.149 122.820 -0.027 0.000 1.897 96 A HA 0.024 4.345 4.320 0.000 0.000 0.215 96 A C 2.415 180.027 177.584 0.046 0.000 1.181 96 A CA 1.716 53.733 52.037 -0.033 0.000 0.620 96 A CB -0.486 18.473 19.000 -0.068 0.000 0.821 96 A HN 0.259 nan 8.150 nan 0.000 0.443 97 A N -0.372 122.470 122.820 0.037 0.000 1.877 97 A HA -0.187 4.133 4.320 0.000 0.000 0.216 97 A C 2.071 179.707 177.584 0.086 0.000 1.186 97 A CA 1.746 53.814 52.037 0.051 0.000 0.620 97 A CB -0.601 18.408 19.000 0.015 0.000 0.822 97 A HN 0.608 nan 8.150 nan 0.000 0.443 98 E N -1.208 119.034 120.200 0.070 0.000 2.085 98 E HA -0.225 4.125 4.350 0.000 0.000 0.194 98 E C 1.824 178.499 176.600 0.125 0.000 0.994 98 E CA 1.496 57.944 56.400 0.080 0.000 0.801 98 E CB -0.269 29.457 29.700 0.044 0.000 0.743 98 E HN 0.576 nan 8.360 nan 0.000 0.453 99 F N 1.771 121.721 119.950 0.000 0.000 2.095 99 F HA -0.218 4.309 4.527 0.000 0.000 0.298 99 F C 2.521 178.303 175.800 -0.031 0.000 1.104 99 F CA 1.991 60.007 58.000 0.027 0.000 1.232 99 F CB -0.280 38.714 39.000 -0.011 0.000 0.987 99 F HN -0.049 nan 8.300 nan 0.000 0.475 100 R N -0.302 120.370 120.500 0.286 0.000 2.091 100 R HA -0.258 4.082 4.340 0.000 0.000 0.238 100 R C 2.198 178.520 176.300 0.037 0.000 1.136 100 R CA 2.206 58.402 56.100 0.159 0.000 0.959 100 R CB -1.737 28.649 30.300 0.144 0.000 0.856 100 R HN 0.501 nan 8.270 nan 0.000 0.437 101 Y N 0.892 121.150 120.300 -0.069 0.000 2.181 101 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 101 Y C 1.607 177.380 175.900 -0.212 0.000 1.146 101 Y CA 2.088 60.123 58.100 -0.109 0.000 1.164 101 Y CB 0.014 38.418 38.460 -0.093 0.000 0.982 101 Y HN 0.068 nan 8.280 nan 0.000 0.515 102 K N -1.375 118.774 120.400 -0.419 0.000 2.044 102 K HA -0.101 4.219 4.320 0.000 0.000 0.204 102 K C 1.434 177.522 176.600 -0.854 0.000 1.049 102 K CA 1.517 57.348 56.287 -0.761 0.000 0.945 102 K CB -0.269 31.633 32.500 -0.997 0.000 0.724 102 K HN 0.305 nan 8.250 nan 0.000 0.440 103 Y N -0.369 119.661 120.300 -0.450 0.000 2.482 103 Y HA 0.199 4.749 4.550 0.000 0.000 0.270 103 Y C 1.413 177.228 175.900 -0.142 0.000 1.152 103 Y CA 0.249 58.104 58.100 -0.409 0.000 1.292 103 Y CB 0.446 38.379 38.460 -0.877 0.000 1.070 103 Y HN 0.266 nan 8.280 nan 0.000 0.528 104 G N -0.025 108.741 108.800 -0.058 0.000 2.162 104 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 104 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 104 G C -0.161 174.880 174.900 0.235 0.000 0.976 104 G CA 0.616 45.756 45.100 0.066 0.000 0.655 104 G HN 0.567 nan 8.290 nan 0.000 0.533 105 Y N -1.745 118.643 120.300 0.146 0.000 2.625 105 Y HA 0.691 5.241 4.550 0.000 0.000 0.338 105 Y C -0.624 175.443 175.900 0.278 0.000 1.123 105 Y CA -1.860 56.346 58.100 0.177 0.000 1.046 105 Y CB 0.669 39.223 38.460 0.158 0.000 1.299 105 Y HN -0.040 nan 8.280 nan 0.000 0.464 106 D N 2.929 123.491 120.400 0.270 0.000 2.425 106 D HA 0.078 4.718 4.640 0.000 0.000 0.247 106 D C -0.133 176.139 176.300 -0.047 0.000 1.147 106 D CA 0.334 54.403 54.000 0.115 0.000 0.879 106 D CB 0.944 41.805 40.800 0.101 0.000 1.179 106 D HN 0.807 nan 8.370 nan 0.000 0.456 107 M N 3.660 123.063 119.600 -0.329 0.000 2.269 107 M HA 0.125 4.605 4.480 0.000 0.000 0.350 107 M C -2.330 173.669 176.300 -0.502 0.000 1.429 107 M CA -0.696 54.028 55.300 -0.960 0.000 1.063 107 M CB 0.595 32.545 32.600 -1.083 0.000 1.841 107 M HN 0.032 nan 8.290 nan 0.000 0.455 108 P HA 0.078 nan 4.420 nan 0.000 0.275 108 P C 0.154 177.266 177.300 -0.314 0.000 1.228 108 P CA -0.532 62.421 63.100 -0.245 0.000 0.786 108 P CB 0.800 32.405 31.700 -0.160 0.000 0.927 109 C N 2.660 121.833 119.300 -0.211 0.000 2.376 109 C HA -0.201 4.259 4.460 0.000 0.000 0.275 109 C C 2.314 177.058 174.990 -0.409 0.000 1.200 109 C CA 2.106 60.999 59.018 -0.208 0.000 1.756 109 C CB -1.578 26.169 27.740 0.013 0.000 2.050 109 C HN 0.732 nan 8.230 nan 0.000 0.460 110 D N 0.338 120.371 120.400 -0.611 0.000 2.144 110 D HA -0.125 4.515 4.640 0.000 0.000 0.199 110 D C 2.118 178.076 176.300 -0.570 0.000 0.984 110 D CA 1.786 55.197 54.000 -0.982 0.000 0.834 110 D CB -0.816 39.281 40.800 -1.172 0.000 0.955 110 D HN 0.459 nan 8.370 nan 0.000 0.465 111 V N 1.119 120.759 119.914 -0.456 0.000 2.307 111 V HA -0.217 3.903 4.120 0.000 0.000 0.245 111 V C 2.666 178.471 176.094 -0.481 0.000 1.045 111 V CA 1.371 63.429 62.300 -0.403 0.000 1.024 111 V CB -0.709 30.879 31.823 -0.391 0.000 0.651 111 V HN 0.156 nan 8.190 nan 0.000 0.449 112 L N 1.223 122.110 121.223 -0.560 0.000 2.042 112 L HA -0.130 4.210 4.340 0.000 0.000 0.210 112 L C 2.402 178.810 176.870 -0.769 0.000 1.076 112 L CA 2.470 56.935 54.840 -0.625 0.000 0.749 112 L CB -1.087 40.561 42.059 -0.685 0.000 0.893 112 L HN 0.219 nan 8.230 nan 0.000 0.432 113 A N -0.408 121.914 122.820 -0.831 0.000 1.877 113 A HA -0.267 4.053 4.320 0.000 0.000 0.216 113 A C 2.477 179.607 177.584 -0.757 0.000 1.186 113 A CA 1.989 53.601 52.037 -0.708 0.000 0.620 113 A CB -0.683 18.161 19.000 -0.260 0.000 0.822 113 A HN 0.555 nan 8.150 nan 0.000 0.443 114 K N -0.544 119.324 120.400 -0.885 0.000 2.032 114 K HA -0.235 4.085 4.320 0.000 0.000 0.209 114 K C 2.284 178.573 176.600 -0.519 0.000 1.048 114 K CA 1.787 57.509 56.287 -0.941 0.000 0.927 114 K CB -0.181 31.991 32.500 -0.546 0.000 0.712 114 K HN 0.312 nan 8.250 nan 0.000 0.441 115 R N 0.168 120.431 120.500 -0.394 0.000 2.081 115 R HA -0.055 4.285 4.340 0.000 0.000 0.235 115 R C 2.192 178.349 176.300 -0.239 0.000 1.131 115 R CA 1.663 57.608 56.100 -0.259 0.000 0.960 115 R CB -0.124 30.049 30.300 -0.213 0.000 0.856 115 R HN 0.235 nan 8.270 nan 0.000 0.436 116 M N -0.370 119.064 119.600 -0.276 0.000 2.200 116 M HA 0.083 4.563 4.480 0.000 0.000 0.265 116 M C 2.244 178.450 176.300 -0.157 0.000 1.066 116 M CA 1.521 56.721 55.300 -0.167 0.000 1.127 116 M CB -0.951 31.598 32.600 -0.086 0.000 1.379 116 M HN 0.331 nan 8.290 nan 0.000 0.420 117 A N 0.843 123.530 122.820 -0.222 0.000 1.902 117 A HA -0.172 4.148 4.320 0.000 0.000 0.217 117 A C 2.009 179.498 177.584 -0.159 0.000 1.181 117 A CA 1.901 53.843 52.037 -0.159 0.000 0.623 117 A CB -1.081 17.776 19.000 -0.238 0.000 0.818 117 A HN 0.608 nan 8.150 nan 0.000 0.443 118 N N -0.546 118.039 118.700 -0.192 0.000 2.084 118 N HA -0.137 4.603 4.740 0.000 0.000 0.190 118 N C 1.524 176.898 175.510 -0.227 0.000 1.030 118 N CA 1.118 54.072 53.050 -0.161 0.000 0.849 118 N CB -0.197 38.207 38.487 -0.137 0.000 1.012 118 N HN 0.258 nan 8.380 nan 0.000 0.423 119 L N 1.113 122.181 121.223 -0.258 0.000 2.012 119 L HA -0.149 4.191 4.340 0.000 0.000 0.210 119 L C 2.332 178.683 176.870 -0.866 0.000 1.073 119 L CA 1.556 56.155 54.840 -0.401 0.000 0.748 119 L CB -0.940 40.987 42.059 -0.220 0.000 0.891 119 L HN 0.056 nan 8.230 nan 0.000 0.431 120 S N -1.266 114.092 115.700 -0.570 0.000 2.382 120 S HA -0.226 4.244 4.470 0.000 0.000 0.228 120 S C 1.869 176.220 174.600 -0.416 0.000 1.027 120 S CA 0.949 58.833 58.200 -0.527 0.000 0.991 120 S CB -0.250 62.865 63.200 -0.141 0.000 0.823 120 S HN 0.480 nan 8.310 nan 0.000 0.469 121 Q N 1.099 120.741 119.800 -0.264 0.000 2.096 121 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 121 Q C 2.013 177.913 176.000 -0.167 0.000 0.982 121 Q CA 1.436 57.154 55.803 -0.141 0.000 0.850 121 Q CB -0.434 28.256 28.738 -0.079 0.000 0.901 121 Q HN 0.573 nan 8.270 nan 0.000 0.422 122 I N 0.239 120.643 120.570 -0.277 0.000 2.226 122 I HA -0.304 3.866 4.170 0.000 0.000 0.245 122 I C 1.880 177.970 176.117 -0.044 0.000 1.100 122 I CA 1.127 62.328 61.300 -0.166 0.000 1.374 122 I CB -0.511 37.392 38.000 -0.162 0.000 1.057 122 I HN 0.163 nan 8.210 nan 0.000 0.413 123 Y N 0.243 120.514 120.300 -0.049 0.000 2.483 123 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 123 Y C 2.753 178.616 175.900 -0.062 0.000 1.143 123 Y CA 0.760 58.814 58.100 -0.076 0.000 1.289 123 Y CB -1.971 36.437 38.460 -0.087 0.000 0.983 123 Y HN 0.121 nan 8.280 nan 0.000 0.556 124 T N -0.803 113.779 114.554 0.047 0.000 2.985 124 T HA -0.128 4.222 4.350 0.000 0.000 0.266 124 T C 1.838 176.508 174.700 -0.050 0.000 1.076 124 T CA 1.297 63.393 62.100 -0.007 0.000 1.135 124 T CB 0.046 68.901 68.868 -0.021 0.000 0.890 124 T HN 0.430 nan 8.240 nan 0.000 0.480 125 Q N -0.375 119.410 119.800 -0.024 0.000 2.402 125 Q HA 0.196 4.536 4.340 0.000 0.000 0.231 125 Q C 0.378 176.387 176.000 0.015 0.000 0.888 125 Q CA -0.030 55.756 55.803 -0.028 0.000 0.938 125 Q CB 0.644 29.376 28.738 -0.010 0.000 1.086 125 Q HN 0.199 nan 8.270 nan 0.000 0.543 126 R N 0.034 120.570 120.500 0.059 0.000 2.254 126 R HA 0.346 4.686 4.340 0.000 0.000 0.318 126 R C 0.398 176.759 176.300 0.102 0.000 1.031 126 R CA 0.288 56.456 56.100 0.114 0.000 0.905 126 R CB 1.385 31.797 30.300 0.188 0.000 1.050 126 R HN 0.181 nan 8.270 nan 0.000 0.456 127 A N 3.430 126.321 122.820 0.118 0.000 2.015 127 A HA -0.204 4.117 4.320 0.000 0.000 0.219 127 A C 1.646 179.303 177.584 0.122 0.000 1.163 127 A CA 1.124 53.219 52.037 0.096 0.000 0.646 127 A CB -0.440 18.610 19.000 0.084 0.000 0.806 127 A HN 0.903 nan 8.150 nan 0.000 0.448 128 Y N -2.674 117.629 120.300 0.004 0.000 2.511 128 Y HA 0.454 5.004 4.550 0.000 0.000 0.279 128 Y C 0.481 176.367 175.900 -0.024 0.000 1.157 128 Y CA -0.428 57.666 58.100 -0.010 0.000 1.300 128 Y CB 0.103 38.556 38.460 -0.011 0.000 1.052 128 Y HN 0.050 nan 8.280 nan 0.000 0.529 129 M N 3.387 122.670 119.600 -0.529 0.000 2.238 129 M HA 0.320 4.800 4.480 0.000 0.000 0.350 129 M C -0.339 175.801 176.300 -0.266 0.000 1.138 129 M CA -0.661 54.300 55.300 -0.565 0.000 1.040 129 M CB 1.646 33.974 32.600 -0.454 0.000 1.639 129 M HN 0.394 nan 8.290 nan 0.000 0.451 130 R N 2.947 123.272 120.500 -0.292 0.000 2.486 130 R HA 0.769 5.109 4.340 0.000 0.000 0.286 130 R C -2.784 173.421 176.300 -0.158 0.000 0.999 130 R CA -1.461 54.545 56.100 -0.156 0.000 0.993 130 R CB 0.159 30.384 30.300 -0.124 0.000 1.084 130 R HN 0.250 nan 8.270 nan 0.000 0.487 131 P HA 0.048 nan 4.420 nan 0.000 0.272 131 P C -0.792 176.499 177.300 -0.015 0.000 1.240 131 P CA -0.328 62.816 63.100 0.073 0.000 0.791 131 P CB 0.515 32.254 31.700 0.064 0.000 0.978 132 L N 0.863 122.100 121.223 0.023 0.000 2.289 132 L HA 0.409 4.749 4.340 0.000 0.000 0.285 132 L C 1.366 178.215 176.870 -0.036 0.000 1.049 132 L CA -0.423 54.401 54.840 -0.027 0.000 0.804 132 L CB 0.896 42.953 42.059 -0.005 0.000 1.195 132 L HN 0.488 nan 8.230 nan 0.000 0.428 133 G N 3.628 112.409 108.800 -0.031 0.000 3.213 133 G HA2 0.410 4.370 3.960 0.000 0.000 0.263 133 G HA3 0.410 4.370 3.960 0.000 0.000 0.263 133 G C -0.243 174.635 174.900 -0.037 0.000 0.829 133 G CA -0.017 45.063 45.100 -0.034 0.000 1.983 133 G HN 0.410 nan 8.290 nan 0.000 0.616 134 V N -1.435 118.437 119.914 -0.069 0.000 3.120 134 V HA 0.676 4.796 4.120 0.000 0.000 0.303 134 V C -0.773 175.272 176.094 -0.081 0.000 1.238 134 V CA -1.504 60.767 62.300 -0.049 0.000 1.008 134 V CB 2.047 33.858 31.823 -0.020 0.000 1.064 134 V HN 0.131 nan 8.190 nan 0.000 0.434 135 I N 3.294 123.832 120.570 -0.054 0.000 2.389 135 I HA 0.484 4.654 4.170 0.000 0.000 0.288 135 I C -0.815 175.264 176.117 -0.064 0.000 0.999 135 I CA -0.562 60.713 61.300 -0.042 0.000 1.129 135 I CB 1.832 39.831 38.000 -0.002 0.000 1.288 135 I HN 0.499 nan 8.210 nan 0.000 0.444 136 L N 6.172 127.343 121.223 -0.087 0.000 2.282 136 L HA 0.470 4.810 4.340 0.000 0.000 0.288 136 L C -0.166 176.501 176.870 -0.338 0.000 1.033 136 L CA -0.363 54.306 54.840 -0.284 0.000 0.807 136 L CB 1.306 43.154 42.059 -0.351 0.000 1.209 136 L HN 0.505 nan 8.230 nan 0.000 0.423 137 T N 3.149 117.457 114.554 -0.410 0.000 2.772 137 T HA 0.534 4.884 4.350 0.000 0.000 0.288 137 T C -0.485 173.985 174.700 -0.383 0.000 0.994 137 T CA -0.261 61.686 62.100 -0.256 0.000 0.951 137 T CB 0.303 69.084 68.868 -0.145 0.000 0.933 137 T HN 0.100 nan 8.240 nan 0.000 0.447 138 F N 2.848 122.830 119.950 0.054 0.000 2.421 138 F HA 0.654 5.181 4.527 0.000 0.000 0.337 138 F C 0.452 176.280 175.800 0.048 0.000 1.105 138 F CA -0.934 57.075 58.000 0.015 0.000 1.049 138 F CB 1.475 40.484 39.000 0.016 0.000 1.139 138 F HN 0.333 nan 8.300 nan 0.000 0.479 139 V N -0.051 119.946 119.914 0.139 0.000 3.078 139 V HA 0.987 5.107 4.120 0.000 0.000 0.311 139 V C -0.642 175.500 176.094 0.080 0.000 1.138 139 V CA -0.711 61.659 62.300 0.117 0.000 1.007 139 V CB 1.500 33.378 31.823 0.091 0.000 1.045 139 V HN 0.978 nan 8.190 nan 0.000 0.432 140 S N 0.887 116.655 115.700 0.113 0.000 2.683 140 S HA 0.560 5.030 4.470 0.000 0.000 0.264 140 S C -1.399 173.262 174.600 0.102 0.000 1.066 140 S CA -0.238 58.023 58.200 0.102 0.000 0.846 140 S CB 1.249 64.488 63.200 0.066 0.000 1.114 140 S HN 1.721 nan 8.310 nan 0.000 0.476 141 V N 1.991 121.960 119.914 0.091 0.000 2.235 141 V HA 0.393 4.513 4.120 0.000 0.000 0.266 141 V C -0.059 176.079 176.094 0.074 0.000 1.055 141 V CA -0.342 62.008 62.300 0.082 0.000 0.844 141 V CB -0.121 31.749 31.823 0.079 0.000 1.097 141 V HN 0.940 nan 8.190 nan 0.000 0.453 142 D N 2.534 122.978 120.400 0.074 0.000 2.506 142 D HA -0.068 4.572 4.640 0.000 0.000 0.234 142 D C 1.431 177.764 176.300 0.054 0.000 1.143 142 D CA 0.240 54.275 54.000 0.059 0.000 0.871 142 D CB 0.906 41.741 40.800 0.059 0.000 1.190 142 D HN 0.778 nan 8.370 nan 0.000 0.459 143 E N 3.712 123.942 120.200 0.050 0.000 2.482 143 E HA -0.090 4.261 4.350 0.000 0.000 0.200 143 E C 1.429 178.046 176.600 0.029 0.000 1.147 143 E CA -0.013 56.413 56.400 0.043 0.000 0.912 143 E CB -0.485 29.243 29.700 0.046 0.000 0.938 143 E HN 0.597 nan 8.360 nan 0.000 0.519 144 L N 0.673 121.923 121.223 0.046 0.000 2.768 144 L HA -0.361 3.979 4.340 0.000 0.000 0.223 144 L C 1.376 178.287 176.870 0.068 0.000 1.186 144 L CA 1.251 56.129 54.840 0.063 0.000 0.804 144 L CB -1.948 40.168 42.059 0.095 0.000 0.915 144 L HN 0.663 nan 8.230 nan 0.000 0.451 145 G N -1.314 107.523 108.800 0.062 0.000 2.642 145 G HA2 -0.247 3.713 3.960 0.000 0.000 0.231 145 G HA3 -0.247 3.713 3.960 0.000 0.000 0.231 145 G C -2.512 172.432 174.900 0.074 0.000 1.338 145 G CA -0.566 44.570 45.100 0.061 0.000 0.883 145 G HN 0.139 nan 8.290 nan 0.000 0.570 146 P HA 0.363 nan 4.420 nan 0.000 0.262 146 P C -0.374 176.977 177.300 0.085 0.000 1.182 146 P CA 0.686 63.827 63.100 0.068 0.000 0.761 146 P CB 0.817 32.545 31.700 0.046 0.000 0.795 147 S N 2.888 118.658 115.700 0.117 0.000 2.541 147 S HA 0.644 5.114 4.470 0.000 0.000 0.280 147 S C -0.496 174.198 174.600 0.157 0.000 1.112 147 S CA -0.541 57.761 58.200 0.170 0.000 0.925 147 S CB 1.028 64.434 63.200 0.343 0.000 1.067 147 S HN 0.235 nan 8.310 nan 0.000 0.479 148 I N 2.873 123.460 120.570 0.027 0.000 2.468 148 I HA 0.424 4.594 4.170 0.000 0.000 0.285 148 I C -1.740 174.321 176.117 -0.094 0.000 1.039 148 I CA -0.538 60.789 61.300 0.045 0.000 1.074 148 I CB 1.401 39.413 38.000 0.019 0.000 1.228 148 I HN 0.588 nan 8.210 nan 0.000 0.436 149 Y N 4.961 125.423 120.300 0.269 0.000 2.373 149 Y HA 0.497 5.047 4.550 0.000 0.000 0.336 149 Y C -0.250 175.881 175.900 0.385 0.000 0.979 149 Y CA -0.747 57.570 58.100 0.363 0.000 1.080 149 Y CB 2.344 40.998 38.460 0.323 0.000 1.190 149 Y HN 0.401 nan 8.280 nan 0.000 0.446 150 K N 1.825 122.542 120.400 0.529 0.000 2.316 150 K HA 0.725 5.045 4.320 0.000 0.000 0.251 150 K C -0.972 175.882 176.600 0.424 0.000 0.934 150 K CA -0.587 55.913 56.287 0.356 0.000 0.802 150 K CB 1.589 34.178 32.500 0.148 0.000 1.171 150 K HN 0.740 nan 8.250 nan 0.000 0.426 151 T N -0.154 114.590 114.554 0.317 0.000 2.893 151 T HA 0.534 4.884 4.350 0.000 0.000 0.291 151 T C -0.817 174.000 174.700 0.195 0.000 1.028 151 T CA -0.836 61.443 62.100 0.298 0.000 0.995 151 T CB 1.507 70.528 68.868 0.254 0.000 1.051 151 T HN 0.639 nan 8.240 nan 0.000 0.470 152 D N 0.891 121.411 120.400 0.200 0.000 2.553 152 D HA 0.519 5.159 4.640 0.000 0.000 0.249 152 D C -2.360 173.874 176.300 -0.111 0.000 1.062 152 D CA -2.378 51.628 54.000 0.009 0.000 1.085 152 D CB 0.384 41.270 40.800 0.144 0.000 1.350 152 D HN 0.234 nan 8.370 nan 0.000 0.575 153 P HA 0.076 nan 4.420 nan 0.000 0.231 153 P C 0.642 177.906 177.300 -0.059 0.000 1.158 153 P CA 1.092 64.034 63.100 -0.263 0.000 0.763 153 P CB 0.075 31.509 31.700 -0.444 0.000 0.805 154 A N -0.819 122.044 122.820 0.071 0.000 2.178 154 A HA 0.448 4.768 4.320 0.000 0.000 0.211 154 A C 1.702 179.385 177.584 0.165 0.000 1.157 154 A CA 0.763 52.929 52.037 0.214 0.000 0.780 154 A CB -1.005 18.229 19.000 0.389 0.000 0.828 154 A HN 0.230 nan 8.150 nan 0.000 0.476 155 G N -2.204 106.679 108.800 0.137 0.000 2.141 155 G HA2 -0.305 3.655 3.960 0.000 0.000 0.242 155 G HA3 -0.305 3.655 3.960 0.000 0.000 0.242 155 G C -0.003 175.027 174.900 0.217 0.000 0.982 155 G CA 0.353 45.514 45.100 0.102 0.000 0.662 155 G HN 0.909 nan 8.290 nan 0.000 0.527 156 Y N 0.706 121.113 120.300 0.178 0.000 2.335 156 Y HA 0.691 5.241 4.550 0.000 0.000 0.323 156 Y C 0.038 176.146 175.900 0.347 0.000 1.224 156 Y CA -0.646 57.594 58.100 0.232 0.000 1.241 156 Y CB 0.947 39.525 38.460 0.198 0.000 1.235 156 Y HN 0.916 nan 8.280 nan 0.000 0.492 157 Y N 2.887 122.701 120.300 -0.810 0.000 2.662 157 Y HA 0.638 5.188 4.550 0.000 0.000 0.334 157 Y C -2.318 173.232 175.900 -0.584 0.000 1.185 157 Y CA -1.409 56.437 58.100 -0.424 0.000 1.074 157 Y CB 0.523 38.944 38.460 -0.065 0.000 1.330 157 Y HN 0.769 nan 8.280 nan 0.000 0.458 158 V N 0.839 120.469 119.914 -0.473 0.000 3.300 158 V HA 0.840 4.960 4.120 0.000 0.000 0.289 158 V C -0.604 175.315 176.094 -0.291 0.000 1.533 158 V CA -0.154 61.813 62.300 -0.554 0.000 1.059 158 V CB 1.956 33.441 31.823 -0.563 0.000 1.161 158 V HN 1.643 nan 8.190 nan 0.000 0.462 159 G N 1.455 109.980 108.800 -0.458 0.000 2.425 159 G HA2 0.654 4.614 3.960 0.000 0.000 0.302 159 G HA3 0.654 4.614 3.960 0.000 0.000 0.302 159 G C -1.783 172.780 174.900 -0.561 0.000 1.159 159 G CA -0.187 44.436 45.100 -0.795 0.000 0.865 159 G HN 0.658 nan 8.290 nan 0.000 0.515 160 Y N -0.780 119.315 120.300 -0.342 0.000 2.576 160 Y HA 0.384 4.934 4.550 0.000 0.000 0.346 160 Y C 1.278 177.099 175.900 -0.131 0.000 1.018 160 Y CA -1.055 56.949 58.100 -0.161 0.000 1.050 160 Y CB 2.590 40.996 38.460 -0.090 0.000 1.280 160 Y HN 0.512 nan 8.280 nan 0.000 0.474 161 K N 1.239 121.696 120.400 0.096 0.000 2.116 161 K HA 0.433 4.753 4.320 0.000 0.000 0.203 161 K C 0.088 176.714 176.600 0.042 0.000 1.052 161 K CA 1.114 57.425 56.287 0.040 0.000 0.952 161 K CB 0.287 32.809 32.500 0.036 0.000 0.729 161 K HN 0.599 nan 8.250 nan 0.000 0.446 162 A N 0.092 122.960 122.820 0.081 0.000 2.586 162 A HA 0.600 4.921 4.320 0.000 0.000 0.290 162 A C -1.127 176.462 177.584 0.010 0.000 1.086 162 A CA -0.545 51.510 52.037 0.031 0.000 0.665 162 A CB 1.982 20.994 19.000 0.021 0.000 1.279 162 A HN -0.061 nan 8.150 nan 0.000 0.423 163 T N -1.273 113.229 114.554 -0.088 0.000 2.786 163 T HA 0.761 5.111 4.350 0.000 0.000 0.316 163 T C -1.498 173.116 174.700 -0.144 0.000 1.503 163 T CA 0.445 62.417 62.100 -0.214 0.000 1.019 163 T CB 1.385 69.834 68.868 -0.698 0.000 1.415 163 T HN 2.402 nan 8.240 nan 0.000 0.496 164 A N 1.517 124.261 122.820 -0.127 0.000 2.498 164 A HA 0.913 5.233 4.320 0.000 0.000 0.298 164 A C -0.803 176.743 177.584 -0.063 0.000 1.075 164 A CA -0.605 51.391 52.037 -0.068 0.000 0.714 164 A CB 2.078 21.067 19.000 -0.019 0.000 1.299 164 A HN 0.841 nan 8.150 nan 0.000 0.407 165 T N -0.222 114.306 114.554 -0.043 0.000 2.982 165 T HA 0.801 5.151 4.350 0.000 0.000 0.321 165 T C -0.067 174.623 174.700 -0.016 0.000 1.229 165 T CA 0.220 62.307 62.100 -0.023 0.000 1.044 165 T CB 1.699 70.547 68.868 -0.034 0.000 1.184 165 T HN 2.507 nan 8.240 nan 0.000 0.477 166 G N 2.651 111.453 108.800 0.003 0.000 2.334 166 G HA2 0.151 4.111 3.960 0.000 0.000 0.315 166 G HA3 0.151 4.111 3.960 0.000 0.000 0.315 166 G C -2.683 172.224 174.900 0.013 0.000 1.284 166 G CA -0.640 44.458 45.100 -0.004 0.000 0.985 166 G HN 0.495 nan 8.290 nan 0.000 0.504 167 P HA 0.025 nan 4.420 nan 0.000 0.216 167 P C 1.072 178.383 177.300 0.018 0.000 1.150 167 P CA 1.485 64.594 63.100 0.015 0.000 0.837 167 P CB 0.099 31.804 31.700 0.008 0.000 0.786 168 K N -0.288 120.123 120.400 0.017 0.000 2.576 168 K HA 0.094 4.414 4.320 0.000 0.000 0.209 168 K C 1.511 178.125 176.600 0.023 0.000 1.049 168 K CA -0.179 56.121 56.287 0.021 0.000 1.140 168 K CB 0.130 32.645 32.500 0.025 0.000 0.871 168 K HN 0.118 nan 8.250 nan 0.000 0.479 169 Q N 1.728 121.541 119.800 0.021 0.000 2.096 169 Q HA -0.294 4.046 4.340 0.000 0.000 0.208 169 Q C 1.795 177.810 176.000 0.025 0.000 0.993 169 Q CA 2.006 57.821 55.803 0.020 0.000 0.862 169 Q CB 0.204 28.956 28.738 0.024 0.000 0.915 169 Q HN 0.310 nan 8.270 nan 0.000 0.416 170 Q N 0.515 120.330 119.800 0.026 0.000 2.096 170 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 170 Q C 1.692 177.711 176.000 0.031 0.000 0.982 170 Q CA 2.246 58.066 55.803 0.028 0.000 0.850 170 Q CB -0.083 28.669 28.738 0.022 0.000 0.901 170 Q HN 0.444 nan 8.270 nan 0.000 0.422 171 E N -0.186 120.031 120.200 0.029 0.000 2.031 171 E HA -0.137 4.213 4.350 0.000 0.000 0.193 171 E C 1.879 178.504 176.600 0.041 0.000 0.994 171 E CA 1.490 57.909 56.400 0.032 0.000 0.800 171 E CB -0.277 29.439 29.700 0.027 0.000 0.752 171 E HN 0.383 nan 8.360 nan 0.000 0.447 172 I N 0.947 121.542 120.570 0.042 0.000 2.226 172 I HA -0.240 3.930 4.170 0.000 0.000 0.245 172 I C 2.022 178.170 176.117 0.052 0.000 1.100 172 I CA 1.462 62.792 61.300 0.049 0.000 1.374 172 I CB -1.696 36.327 38.000 0.038 0.000 1.057 172 I HN 0.128 nan 8.210 nan 0.000 0.413 173 T N 1.443 116.024 114.554 0.044 0.000 2.622 173 T HA -0.173 4.177 4.350 0.000 0.000 0.266 173 T C 1.975 176.712 174.700 0.063 0.000 1.047 173 T CA 2.712 64.843 62.100 0.051 0.000 1.159 173 T CB -0.687 68.210 68.868 0.049 0.000 0.863 173 T HN 0.570 nan 8.240 nan 0.000 0.422 174 T N 1.685 116.273 114.554 0.057 0.000 2.788 174 T HA -0.168 4.182 4.350 0.000 0.000 0.268 174 T C 1.900 176.646 174.700 0.076 0.000 1.044 174 T CA 1.307 63.442 62.100 0.059 0.000 1.139 174 T CB -0.544 68.352 68.868 0.046 0.000 0.867 174 T HN 0.313 nan 8.240 nan 0.000 0.454 175 N N 1.842 120.591 118.700 0.082 0.000 2.043 175 N HA -0.082 4.658 4.740 0.000 0.000 0.193 175 N C 1.937 177.538 175.510 0.152 0.000 1.037 175 N CA 1.500 54.619 53.050 0.116 0.000 0.851 175 N CB -0.484 38.072 38.487 0.116 0.000 1.027 175 N HN 0.461 nan 8.380 nan 0.000 0.422 176 L N 1.002 122.296 121.223 0.118 0.000 2.046 176 L HA -0.119 4.221 4.340 0.000 0.000 0.208 176 L C 2.450 179.405 176.870 0.141 0.000 1.077 176 L CA 1.190 56.096 54.840 0.111 0.000 0.747 176 L CB -0.489 41.614 42.059 0.073 0.000 0.896 176 L HN 0.231 nan 8.230 nan 0.000 0.432 177 E N 0.233 120.499 120.200 0.110 0.000 2.097 177 E HA -0.253 4.097 4.350 0.000 0.000 0.196 177 E C 1.885 178.548 176.600 0.104 0.000 1.000 177 E CA 1.700 58.159 56.400 0.097 0.000 0.804 177 E CB -0.262 29.482 29.700 0.074 0.000 0.740 177 E HN 0.594 nan 8.360 nan 0.000 0.454 178 N N -0.121 118.648 118.700 0.115 0.000 2.058 178 N HA -0.146 4.594 4.740 0.000 0.000 0.191 178 N C 1.282 176.868 175.510 0.127 0.000 1.037 178 N CA 0.286 53.400 53.050 0.107 0.000 0.848 178 N CB -0.238 38.314 38.487 0.108 0.000 1.021 178 N HN 0.193 nan 8.380 nan 0.000 0.422 187 E N 2.217 122.106 120.200 -0.518 0.000 2.085 187 E HA -0.171 4.179 4.350 0.000 0.000 0.194 187 E C 1.992 178.539 176.600 -0.088 0.000 0.994 187 E CA 2.240 58.365 56.400 -0.458 0.000 0.801 187 E CB -0.092 29.201 29.700 -0.677 0.000 0.743 187 E HN -0.053 nan 8.360 nan 0.000 0.453 188 K N 0.076 120.436 120.400 -0.066 0.000 2.103 188 K HA -0.008 4.312 4.320 0.000 0.000 0.204 188 K C 2.088 178.755 176.600 0.112 0.000 1.052 188 K CA 0.587 56.890 56.287 0.026 0.000 0.945 188 K CB -0.351 32.157 32.500 0.013 0.000 0.722 188 K HN 0.088 nan 8.250 nan 0.000 0.443 189 V N 0.948 120.932 119.914 0.116 0.000 2.515 189 V HA -0.156 3.964 4.120 0.000 0.000 0.250 189 V C 2.411 178.627 176.094 0.202 0.000 1.058 189 V CA 1.066 63.444 62.300 0.129 0.000 1.064 189 V CB -0.299 31.580 31.823 0.094 0.000 0.675 189 V HN -0.062 nan 8.190 nan 0.000 0.461 190 V N -0.031 120.015 119.914 0.220 0.000 2.358 190 V HA -0.257 3.863 4.120 0.000 0.000 0.246 190 V C 2.401 178.602 176.094 0.178 0.000 1.047 190 V CA 2.029 64.455 62.300 0.210 0.000 1.035 190 V CB -0.605 31.383 31.823 0.276 0.000 0.658 190 V HN 0.593 nan 8.190 nan 0.000 0.452 191 E N -0.471 119.825 120.200 0.160 0.000 2.077 191 E HA -0.251 4.099 4.350 0.000 0.000 0.193 191 E C 2.017 178.721 176.600 0.174 0.000 0.989 191 E CA 1.674 58.153 56.400 0.133 0.000 0.800 191 E CB -0.273 29.485 29.700 0.097 0.000 0.746 191 E HN 0.626 nan 8.360 nan 0.000 0.452 192 F N 1.548 121.544 119.950 0.077 0.000 2.095 192 F HA -0.219 4.308 4.527 0.000 0.000 0.298 192 F C 2.127 178.012 175.800 0.142 0.000 1.104 192 F CA 1.507 59.577 58.000 0.117 0.000 1.232 192 F CB -0.489 38.538 39.000 0.045 0.000 0.987 192 F HN -0.040 nan 8.300 nan 0.000 0.475 193 A N 1.167 124.223 122.820 0.394 0.000 1.865 193 A HA -0.187 4.133 4.320 0.000 0.000 0.217 193 A C 2.357 179.994 177.584 0.090 0.000 1.191 193 A CA 2.238 54.417 52.037 0.237 0.000 0.623 193 A CB -1.350 17.764 19.000 0.190 0.000 0.826 193 A HN 0.519 nan 8.150 nan 0.000 0.444 194 I N -0.686 119.933 120.570 0.082 0.000 2.286 194 I HA -0.215 3.955 4.170 0.000 0.000 0.248 194 I C 2.592 178.754 176.117 0.075 0.000 1.115 194 I CA 1.645 62.985 61.300 0.066 0.000 1.392 194 I CB -0.811 37.229 38.000 0.067 0.000 1.065 194 I HN 0.277 nan 8.210 nan 0.000 0.418 195 T N -0.448 114.110 114.554 0.007 0.000 2.622 195 T HA -0.216 4.134 4.350 0.000 0.000 0.266 195 T C 1.856 176.456 174.700 -0.167 0.000 1.047 195 T CA 1.413 63.460 62.100 -0.089 0.000 1.159 195 T CB -0.445 68.322 68.868 -0.168 0.000 0.863 195 T HN 0.391 nan 8.240 nan 0.000 0.422 196 H N 0.139 119.042 119.070 -0.278 0.000 2.456 196 H HA 0.011 4.567 4.556 0.000 0.000 0.296 196 H C 2.288 177.567 175.328 -0.082 0.000 1.079 196 H CA 1.461 57.362 56.048 -0.244 0.000 1.322 196 H CB -0.216 29.291 29.762 -0.426 0.000 1.388 196 H HN 0.332 nan 8.280 nan 0.000 0.538 197 M N 0.622 120.276 119.600 0.089 0.000 2.132 197 M HA -0.096 4.385 4.480 0.000 0.000 0.263 197 M C 1.976 178.384 176.300 0.179 0.000 1.065 197 M CA 1.412 56.798 55.300 0.143 0.000 1.122 197 M CB -0.151 32.547 32.600 0.162 0.000 1.365 197 M HN 0.073 nan 8.290 nan 0.000 0.411 198 I N 0.384 121.050 120.570 0.160 0.000 2.179 198 I HA -0.290 3.880 4.170 0.000 0.000 0.242 198 I C 1.792 177.881 176.117 -0.048 0.000 1.088 198 I CA 1.288 62.605 61.300 0.029 0.000 1.357 198 I CB -0.856 37.138 38.000 -0.011 0.000 1.051 198 I HN 0.309 nan 8.210 nan 0.000 0.409 199 D N 1.386 121.743 120.400 -0.071 0.000 2.087 199 D HA -0.192 4.448 4.640 0.000 0.000 0.192 199 D C 2.249 178.525 176.300 -0.039 0.000 0.993 199 D CA 1.820 55.768 54.000 -0.088 0.000 0.828 199 D CB -0.400 40.305 40.800 -0.158 0.000 0.968 199 D HN 0.344 nan 8.370 nan 0.000 0.448 200 A N 0.341 123.159 122.820 -0.003 0.000 1.933 200 A HA -0.092 4.228 4.320 0.000 0.000 0.218 200 A C 2.286 179.879 177.584 0.015 0.000 1.175 200 A CA 0.990 53.039 52.037 0.021 0.000 0.628 200 A CB -0.579 18.451 19.000 0.050 0.000 0.814 200 A HN 0.241 nan 8.150 nan 0.000 0.444 201 L N -1.462 119.771 121.223 0.017 0.000 2.529 201 L HA 0.198 4.538 4.340 0.000 0.000 0.223 201 L C 1.544 178.388 176.870 -0.044 0.000 1.113 201 L CA 0.421 55.265 54.840 0.007 0.000 0.861 201 L CB -0.306 41.786 42.059 0.055 0.000 1.012 201 L HN 0.555 nan 8.230 nan 0.000 0.461 202 G N 1.501 110.262 108.800 -0.065 0.000 2.295 202 G HA2 -0.247 3.713 3.960 0.000 0.000 0.287 202 G HA3 -0.247 3.713 3.960 0.000 0.000 0.287 202 G C 0.057 174.872 174.900 -0.142 0.000 1.055 202 G CA 0.609 45.656 45.100 -0.089 0.000 0.922 202 G HN 0.320 nan 8.290 nan 0.000 0.503 203 T N -0.878 113.536 114.554 -0.234 0.000 2.909 203 T HA 0.571 4.921 4.350 0.000 0.000 0.299 203 T C -0.529 173.811 174.700 -0.601 0.000 1.073 203 T CA -0.614 61.255 62.100 -0.385 0.000 0.999 203 T CB 2.442 71.041 68.868 -0.448 0.000 1.098 203 T HN 0.288 nan 8.240 nan 0.000 0.477 204 E N 0.735 120.624 120.200 -0.518 0.000 2.248 204 E HA 0.699 5.049 4.350 0.000 0.000 0.272 204 E C -1.481 174.765 176.600 -0.589 0.000 1.008 204 E CA -0.503 55.636 56.400 -0.434 0.000 0.856 204 E CB 0.705 30.288 29.700 -0.196 0.000 1.120 204 E HN 0.452 nan 8.360 nan 0.000 0.397 205 F N 0.809 120.753 119.950 -0.010 0.000 2.563 205 F HA 0.444 4.971 4.527 0.000 0.000 0.316 205 F C 0.343 176.143 175.800 -0.001 0.000 1.076 205 F CA -0.916 57.081 58.000 -0.005 0.000 0.921 205 F CB 2.004 41.003 39.000 -0.003 0.000 1.209 205 F HN 0.441 nan 8.300 nan 0.000 0.462 206 S N 0.754 116.588 115.700 0.224 0.000 2.718 206 S HA 0.326 4.796 4.470 0.000 0.000 0.300 206 S C 0.743 175.407 174.600 0.105 0.000 1.117 206 S CA -0.775 57.497 58.200 0.120 0.000 1.002 206 S CB 1.647 64.896 63.200 0.081 0.000 1.092 206 S HN 0.812 nan 8.310 nan 0.000 0.542 207 K N 0.653 121.093 120.400 0.066 0.000 2.360 207 K HA -0.067 4.253 4.320 0.000 0.000 0.201 207 K C 0.396 177.015 176.600 0.031 0.000 1.046 207 K CA 1.346 57.659 56.287 0.045 0.000 0.940 207 K CB -0.553 31.969 32.500 0.036 0.000 0.748 207 K HN 0.482 nan 8.250 nan 0.000 0.465 208 N N 0.925 119.648 118.700 0.040 0.000 2.230 208 N HA 0.002 4.742 4.740 0.000 0.000 0.202 208 N C -0.104 175.426 175.510 0.033 0.000 1.119 208 N CA 0.310 53.378 53.050 0.029 0.000 0.851 208 N CB 0.698 39.204 38.487 0.030 0.000 0.990 208 N HN 0.268 nan 8.380 nan 0.000 0.497 209 D N 0.076 120.505 120.400 0.048 0.000 2.367 209 D HA 0.201 4.841 4.640 0.000 0.000 0.207 209 D C 0.609 176.849 176.300 -0.099 0.000 1.034 209 D CA 0.291 54.328 54.000 0.061 0.000 0.861 209 D CB 1.288 42.251 40.800 0.271 0.000 0.943 209 D HN 0.180 nan 8.370 nan 0.000 0.515 210 L N -0.107 121.036 121.223 -0.133 0.000 2.283 210 L HA 0.532 4.872 4.340 0.000 0.000 0.259 210 L C -0.346 176.459 176.870 -0.108 0.000 1.027 210 L CA -0.884 53.829 54.840 -0.211 0.000 0.828 210 L CB 2.609 44.496 42.059 -0.285 0.000 1.380 210 L HN -0.275 nan 8.230 nan 0.000 0.425 211 E N 0.314 120.449 120.200 -0.109 0.000 2.290 211 E HA 0.606 4.956 4.350 0.000 0.000 0.274 211 E C -2.019 174.537 176.600 -0.074 0.000 0.889 211 E CA -0.487 55.871 56.400 -0.069 0.000 0.760 211 E CB 2.583 32.255 29.700 -0.048 0.000 1.206 211 E HN 0.274 nan 8.360 nan 0.000 0.419 212 V N 2.678 122.550 119.914 -0.069 0.000 2.709 212 V HA 0.787 4.907 4.120 0.000 0.000 0.308 212 V C 0.113 176.113 176.094 -0.157 0.000 1.062 212 V CA -0.502 61.748 62.300 -0.083 0.000 0.901 212 V CB 1.961 33.756 31.823 -0.046 0.000 1.003 212 V HN 0.737 nan 8.190 nan 0.000 0.425 213 G N 2.474 111.163 108.800 -0.185 0.000 2.495 213 G HA2 0.708 4.668 3.960 0.000 0.000 0.318 213 G HA3 0.708 4.668 3.960 0.000 0.000 0.318 213 G C -1.494 173.087 174.900 -0.531 0.000 1.257 213 G CA -0.586 44.278 45.100 -0.392 0.000 0.962 213 G HN 0.587 nan 8.290 nan 0.000 0.483 214 V N 0.505 119.748 119.914 -1.119 0.000 2.709 214 V HA 0.796 4.916 4.120 0.000 0.000 0.308 214 V C 0.034 175.475 176.094 -1.089 0.000 1.062 214 V CA -0.905 60.751 62.300 -1.074 0.000 0.901 214 V CB 1.693 32.575 31.823 -1.569 0.000 1.003 214 V HN 1.176 nan 8.190 nan 0.000 0.425 215 A N 2.904 125.485 122.820 -0.398 0.000 2.304 215 A HA 0.892 5.212 4.320 0.000 0.000 0.314 215 A C 0.044 177.598 177.584 -0.050 0.000 1.187 215 A CA -0.184 51.807 52.037 -0.077 0.000 0.810 215 A CB 1.305 20.421 19.000 0.193 0.000 1.183 215 A HN 1.023 nan 8.150 nan 0.000 0.487 216 T N -0.742 113.823 114.554 0.019 0.000 2.883 216 T HA 0.627 4.977 4.350 0.000 0.000 0.284 216 T C -0.058 174.702 174.700 0.101 0.000 1.041 216 T CA -0.887 61.262 62.100 0.082 0.000 1.007 216 T CB 0.810 69.760 68.868 0.136 0.000 1.220 216 T HN 0.503 nan 8.240 nan 0.000 0.552 217 K N 1.832 122.292 120.400 0.099 0.000 2.402 217 K HA 0.160 4.481 4.320 0.000 0.000 0.279 217 K C -0.037 176.617 176.600 0.090 0.000 1.082 217 K CA 0.799 57.139 56.287 0.088 0.000 1.080 217 K CB -1.391 31.157 32.500 0.079 0.000 0.899 217 K HN 0.715 nan 8.250 nan 0.000 0.469 221 F N 6.288 126.290 119.950 0.086 0.000 2.493 221 F HA 0.713 5.240 4.527 0.000 0.000 0.329 221 F C -1.555 174.258 175.800 0.022 0.000 1.126 221 F CA -0.560 57.411 58.000 -0.048 0.000 0.937 221 F CB 0.860 39.827 39.000 -0.055 0.000 1.146 221 F HN 0.425 nan 8.300 nan 0.000 0.442 222 F N 1.876 121.247 119.950 -0.964 0.000 2.664 222 F HA 0.835 5.362 4.527 0.000 0.000 0.317 222 F C -0.832 174.456 175.800 -0.855 0.000 1.108 222 F CA -0.897 56.690 58.000 -0.687 0.000 0.957 222 F CB 1.208 39.968 39.000 -0.401 0.000 1.365 222 F HN 0.527 nan 8.300 nan 0.000 0.475 223 T N -0.219 114.139 114.554 -0.327 0.000 2.940 223 T HA 0.746 5.096 4.350 0.000 0.000 0.288 223 T C -0.600 174.068 174.700 -0.054 0.000 1.033 223 T CA -0.877 61.055 62.100 -0.280 0.000 1.033 223 T CB 1.556 70.337 68.868 -0.145 0.000 1.079 223 T HN 0.769 nan 8.240 nan 0.000 0.496 224 L N 2.017 123.208 121.223 -0.053 0.000 2.399 224 L HA 0.560 4.900 4.340 0.000 0.000 0.265 224 L C 1.023 177.911 176.870 0.030 0.000 1.089 224 L CA -1.076 53.793 54.840 0.048 0.000 0.802 224 L CB 1.571 43.678 42.059 0.081 0.000 1.180 224 L HN 0.988 nan 8.230 nan 0.000 0.454 225 S N 0.213 115.943 115.700 0.050 0.000 2.693 225 S HA 0.436 4.906 4.470 0.000 0.000 0.276 225 S C 0.955 175.573 174.600 0.031 0.000 1.192 225 S CA -0.183 58.035 58.200 0.030 0.000 0.994 225 S CB 1.631 64.849 63.200 0.031 0.000 1.012 225 S HN 0.692 nan 8.310 nan 0.000 0.550 226 A N 0.767 123.599 122.820 0.020 0.000 1.948 226 A HA -0.123 4.197 4.320 0.000 0.000 0.220 226 A C 2.064 179.667 177.584 0.030 0.000 1.177 226 A CA 1.604 53.654 52.037 0.021 0.000 0.636 226 A CB -0.877 18.133 19.000 0.016 0.000 0.815 226 A HN 0.825 nan 8.150 nan 0.000 0.449 227 E N 0.118 120.337 120.200 0.032 0.000 2.107 227 E HA -0.104 4.246 4.350 0.000 0.000 0.191 227 E C 1.714 178.344 176.600 0.050 0.000 0.982 227 E CA 1.065 57.486 56.400 0.035 0.000 0.809 227 E CB -0.678 29.039 29.700 0.029 0.000 0.756 227 E HN 0.808 nan 8.360 nan 0.000 0.459 228 N N 0.587 119.327 118.700 0.068 0.000 2.166 228 N HA -0.114 4.626 4.740 0.000 0.000 0.186 228 N C 1.761 177.336 175.510 0.107 0.000 1.019 228 N CA 0.601 53.717 53.050 0.109 0.000 0.856 228 N CB 0.053 38.635 38.487 0.158 0.000 0.993 228 N HN 0.067 nan 8.380 nan 0.000 0.426 229 I N 1.371 121.990 120.570 0.081 0.000 2.133 229 I HA -0.193 3.977 4.170 0.000 0.000 0.238 229 I C 2.508 178.659 176.117 0.057 0.000 1.074 229 I CA 1.290 62.630 61.300 0.067 0.000 1.342 229 I CB -1.285 36.738 38.000 0.038 0.000 1.053 229 I HN 0.146 nan 8.210 nan 0.000 0.404 230 E N 1.577 121.805 120.200 0.047 0.000 2.065 230 E HA -0.308 4.042 4.350 0.000 0.000 0.201 230 E C 2.135 178.757 176.600 0.037 0.000 1.016 230 E CA 2.226 58.650 56.400 0.041 0.000 0.818 230 E CB -0.397 29.323 29.700 0.033 0.000 0.749 230 E HN 0.494 nan 8.360 nan 0.000 0.453 231 E N -0.467 119.755 120.200 0.036 0.000 2.097 231 E HA -0.301 4.049 4.350 0.000 0.000 0.196 231 E C 2.229 178.842 176.600 0.023 0.000 1.000 231 E CA 1.430 57.845 56.400 0.025 0.000 0.804 231 E CB -0.166 29.548 29.700 0.023 0.000 0.740 231 E HN 0.090 nan 8.360 nan 0.000 0.454 232 R N -0.286 120.237 120.500 0.038 0.000 2.115 232 R HA -0.048 4.292 4.340 0.000 0.000 0.226 232 R C 2.188 178.514 176.300 0.043 0.000 1.100 232 R CA 0.599 56.723 56.100 0.040 0.000 0.980 232 R CB -0.218 30.127 30.300 0.075 0.000 0.875 232 R HN 0.210 nan 8.270 nan 0.000 0.445 233 L N -0.660 120.592 121.223 0.048 0.000 2.072 233 L HA -0.038 4.302 4.340 0.000 0.000 0.205 233 L C 1.986 178.879 176.870 0.037 0.000 1.079 233 L CA 1.237 56.109 54.840 0.052 0.000 0.752 233 L CB -0.423 41.674 42.059 0.062 0.000 0.906 233 L HN -0.010 nan 8.230 nan 0.000 0.436 234 V N -0.369 119.562 119.914 0.028 0.000 2.407 234 V HA -0.306 3.814 4.120 0.000 0.000 0.248 234 V C 2.705 178.807 176.094 0.014 0.000 1.055 234 V CA 1.507 63.818 62.300 0.018 0.000 1.049 234 V CB -1.150 30.682 31.823 0.014 0.000 0.662 234 V HN 0.514 nan 8.190 nan 0.000 0.455 235 A N 1.190 124.018 122.820 0.013 0.000 1.865 235 A HA -0.234 4.086 4.320 0.000 0.000 0.217 235 A C 2.113 179.705 177.584 0.013 0.000 1.191 235 A CA 2.351 54.393 52.037 0.008 0.000 0.623 235 A CB -0.674 18.327 19.000 0.002 0.000 0.826 235 A HN 0.695 nan 8.150 nan 0.000 0.444 236 I N -1.623 118.960 120.570 0.021 0.000 2.361 236 I HA -0.024 4.146 4.170 0.000 0.000 0.251 236 I C 2.288 178.410 176.117 0.009 0.000 1.133 236 I CA 1.390 62.701 61.300 0.018 0.000 1.413 236 I CB -1.009 37.007 38.000 0.026 0.000 1.073 236 I HN 0.164 nan 8.210 nan 0.000 0.424 237 A N 0.795 123.621 122.820 0.011 0.000 1.933 237 A HA -0.116 4.204 4.320 0.000 0.000 0.218 237 A C 1.895 179.479 177.584 0.001 0.000 1.175 237 A CA 1.449 53.489 52.037 0.004 0.000 0.628 237 A CB -0.838 18.166 19.000 0.007 0.000 0.814 237 A HN 0.655 nan 8.150 nan 0.000 0.444 238 E N -0.718 119.483 120.200 0.003 0.000 2.351 238 E HA 0.117 4.467 4.350 0.000 0.000 0.236 238 E C 0.718 177.319 176.600 0.002 0.000 1.341 238 E CA -0.107 56.294 56.400 0.001 0.000 1.579 238 E CB 0.122 29.823 29.700 0.001 0.000 1.393 238 E HN 0.707 nan 8.360 nan 0.000 0.438 239 Q N -0.234 119.566 119.800 0.001 0.000 2.104 239 Q HA 0.043 4.383 4.340 0.000 0.000 0.240 239 Q C -0.080 175.917 176.000 -0.004 0.000 0.743 239 Q CA 0.006 55.810 55.803 0.002 0.000 0.920 239 Q CB 0.935 29.676 28.738 0.006 0.000 1.198 239 Q HN 0.162 nan 8.270 nan 0.000 0.465 240 D N 0.000 120.395 120.400 -0.009 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