REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3nzw_1_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 0.000 177.505 177.584 -0.132 0.000 1.274 6 A CA 0.000 51.986 52.037 -0.086 0.000 0.836 6 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 7 G N -1.042 107.593 108.800 -0.276 0.000 2.708 7 G HA2 0.085 4.045 3.960 0.000 0.000 0.210 7 G HA3 0.085 4.045 3.960 0.000 0.000 0.210 7 G C 0.788 175.493 174.900 -0.325 0.000 1.141 7 G CA 1.293 46.225 45.100 -0.280 0.000 0.788 7 G HN 0.463 nan 8.290 nan 0.000 0.531 8 Y N 1.012 121.185 120.300 -0.213 0.000 2.490 8 Y HA 0.048 4.598 4.550 0.000 0.000 0.281 8 Y C 1.943 177.768 175.900 -0.126 0.000 1.174 8 Y CA -0.434 57.474 58.100 -0.319 0.000 1.295 8 Y CB 0.167 38.521 38.460 -0.175 0.000 1.062 8 Y HN 0.377 nan 8.280 nan 0.000 0.522 9 D N -0.247 120.206 120.400 0.089 0.000 2.358 9 D HA -0.095 4.545 4.640 0.000 0.000 0.241 9 D C 1.041 177.448 176.300 0.177 0.000 1.094 9 D CA 0.426 54.504 54.000 0.130 0.000 0.907 9 D CB -0.025 40.856 40.800 0.135 0.000 0.893 9 D HN 0.331 nan 8.370 nan 0.000 0.528 10 R N -1.048 119.544 120.500 0.154 0.000 2.509 10 R HA 0.196 4.537 4.340 0.000 0.000 0.297 10 R C 1.055 177.606 176.300 0.418 0.000 0.951 10 R CA -0.168 56.077 56.100 0.241 0.000 1.103 10 R CB 0.325 30.713 30.300 0.147 0.000 1.283 10 R HN 0.400 nan 8.270 nan 0.000 0.534 11 H N 0.130 119.304 119.070 0.173 0.000 2.545 11 H HA 0.214 4.770 4.556 0.000 0.000 0.283 11 H C 0.967 176.343 175.328 0.080 0.000 0.997 11 H CA 0.121 56.249 56.048 0.135 0.000 1.269 11 H CB 0.857 30.691 29.762 0.120 0.000 1.451 11 H HN 0.039 nan 8.280 nan 0.000 0.508 12 I N -0.659 120.028 120.570 0.195 0.000 3.023 12 I HA 0.399 4.569 4.170 0.000 0.000 0.312 12 I C 0.923 177.076 176.117 0.059 0.000 1.056 12 I CA -1.020 60.339 61.300 0.098 0.000 1.033 12 I CB 1.998 40.040 38.000 0.069 0.000 1.233 12 I HN -0.068 nan 8.210 nan 0.000 0.462 13 T N -0.882 113.680 114.554 0.013 0.000 4.022 13 T HA 0.387 4.737 4.350 0.000 0.000 0.347 13 T C 0.671 175.298 174.700 -0.121 0.000 1.227 13 T CA 0.883 62.954 62.100 -0.048 0.000 0.898 13 T CB 0.252 69.089 68.868 -0.053 0.000 2.033 13 T HN 0.957 nan 8.240 nan 0.000 0.525 14 E N -0.352 119.856 120.200 0.013 0.000 3.948 14 E HA -0.221 4.129 4.350 0.000 0.000 0.200 14 E C -0.829 175.781 176.600 0.017 0.000 1.198 14 E CA 1.879 58.282 56.400 0.003 0.000 2.232 14 E CB -1.081 28.611 29.700 -0.014 0.000 1.824 14 E HN 0.566 nan 8.360 nan 0.000 0.346 15 F N -1.469 118.499 119.950 0.029 0.000 2.665 15 F HA 0.240 4.767 4.527 0.000 0.000 0.308 15 F C 0.833 176.652 175.800 0.031 0.000 1.112 15 F CA 0.074 58.080 58.000 0.010 0.000 0.972 15 F CB 1.650 40.653 39.000 0.004 0.000 1.295 15 F HN 0.196 nan 8.300 nan 0.000 0.440 16 S N 0.798 116.648 115.700 0.251 0.000 2.433 16 S HA 0.121 4.591 4.470 0.000 0.000 0.216 16 S C 1.321 176.005 174.600 0.142 0.000 1.031 16 S CA 0.311 58.629 58.200 0.196 0.000 0.931 16 S CB -0.095 63.243 63.200 0.230 0.000 0.875 16 S HN 0.633 nan 8.310 nan 0.000 0.553 17 K N 2.242 122.612 120.400 -0.049 0.000 2.365 17 K HA 0.139 4.459 4.320 0.000 0.000 0.197 17 K C 0.909 177.503 176.600 -0.010 0.000 1.042 17 K CA 0.628 56.903 56.287 -0.021 0.000 0.987 17 K CB -0.179 32.311 32.500 -0.017 0.000 0.779 17 K HN 0.599 nan 8.250 nan 0.000 0.484 18 S N 1.299 117.002 115.700 0.005 0.000 3.319 18 S HA -0.210 4.260 4.470 0.000 0.000 0.183 18 S C 1.118 175.721 174.600 0.006 0.000 0.374 18 S CA 0.396 58.569 58.200 -0.044 0.000 1.366 18 S CB -2.262 60.837 63.200 -0.168 0.000 0.664 18 S HN 0.521 nan 8.310 nan 0.000 0.243 19 G N 0.458 109.250 108.800 -0.013 0.000 2.481 19 G HA2 -0.337 3.624 3.960 0.000 0.000 0.328 19 G HA3 -0.337 3.624 3.960 0.000 0.000 0.328 19 G C 0.274 175.254 174.900 0.133 0.000 0.890 19 G CA 1.022 46.097 45.100 -0.041 0.000 0.833 19 G HN 0.807 nan 8.290 nan 0.000 0.509 20 R N -1.436 119.097 120.500 0.055 0.000 2.720 20 R HA 0.682 5.022 4.340 0.000 0.000 0.272 20 R C 0.007 176.209 176.300 -0.164 0.000 0.991 20 R CA -0.954 55.070 56.100 -0.127 0.000 1.010 20 R CB 1.258 31.300 30.300 -0.429 0.000 1.141 20 R HN 0.128 nan 8.270 nan 0.000 0.494 21 L N 3.329 124.414 121.223 -0.231 0.000 2.387 21 L HA 0.262 4.602 4.340 0.000 0.000 0.259 21 L C 0.131 176.839 176.870 -0.269 0.000 1.050 21 L CA -0.403 54.315 54.840 -0.204 0.000 0.922 21 L CB 0.574 42.545 42.059 -0.146 0.000 1.280 21 L HN 0.720 nan 8.230 nan 0.000 0.449 22 Y N 0.321 120.502 120.300 -0.197 0.000 2.151 22 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 22 Y C 2.488 177.992 175.900 -0.661 0.000 1.166 22 Y CA 1.391 59.189 58.100 -0.503 0.000 1.163 22 Y CB -0.031 38.115 38.460 -0.522 0.000 0.974 22 Y HN 0.553 nan 8.280 nan 0.000 0.511 23 Q N -0.318 119.383 119.800 -0.165 0.000 2.181 23 Q HA -0.151 4.189 4.340 0.000 0.000 0.205 23 Q C 2.485 178.494 176.000 0.015 0.000 0.980 23 Q CA 1.350 57.130 55.803 -0.039 0.000 0.862 23 Q CB -0.690 28.075 28.738 0.045 0.000 0.905 23 Q HN 0.410 nan 8.270 nan 0.000 0.429 24 V N 0.799 120.715 119.914 0.004 0.000 2.453 24 V HA -0.193 3.927 4.120 0.000 0.000 0.247 24 V C 1.994 178.241 176.094 0.255 0.000 1.048 24 V CA 1.506 63.876 62.300 0.116 0.000 1.049 24 V CB -0.328 31.562 31.823 0.112 0.000 0.672 24 V HN 0.365 nan 8.190 nan 0.000 0.457 25 E N -0.656 119.604 120.200 0.101 0.000 2.072 25 E HA -0.184 4.166 4.350 0.000 0.000 0.191 25 E C 2.168 178.985 176.600 0.362 0.000 0.985 25 E CA 1.316 57.818 56.400 0.170 0.000 0.801 25 E CB -0.158 29.549 29.700 0.012 0.000 0.750 25 E HN 0.627 nan 8.360 nan 0.000 0.452 26 Y N 0.386 120.811 120.300 0.209 0.000 2.352 26 Y HA -0.003 4.547 4.550 0.000 0.000 0.292 26 Y C 2.265 178.250 175.900 0.143 0.000 1.136 26 Y CA 0.402 58.598 58.100 0.161 0.000 1.227 26 Y CB -0.960 37.580 38.460 0.133 0.000 0.991 26 Y HN 0.035 nan 8.280 nan 0.000 0.545 27 A N -0.512 122.481 122.820 0.288 0.000 1.930 27 A HA -0.136 4.184 4.320 0.000 0.000 0.217 27 A C 2.033 179.692 177.584 0.125 0.000 1.175 27 A CA 0.998 53.126 52.037 0.151 0.000 0.627 27 A CB -1.227 17.817 19.000 0.073 0.000 0.815 27 A HN 0.324 nan 8.150 nan 0.000 0.443 28 F N 0.072 120.084 119.950 0.102 0.000 2.171 28 F HA -0.148 4.379 4.527 0.000 0.000 0.300 28 F C 2.279 178.128 175.800 0.081 0.000 1.090 28 F CA 1.907 59.956 58.000 0.082 0.000 1.293 28 F CB -0.018 39.026 39.000 0.072 0.000 1.013 28 F HN 0.054 nan 8.300 nan 0.000 0.486 29 K N 0.350 120.930 120.400 0.300 0.000 2.097 29 K HA -0.076 4.245 4.320 0.000 0.000 0.206 29 K C 2.118 178.791 176.600 0.121 0.000 1.049 29 K CA 1.160 57.562 56.287 0.191 0.000 0.933 29 K CB -0.775 31.830 32.500 0.175 0.000 0.717 29 K HN 0.169 nan 8.250 nan 0.000 0.442 30 A N 0.043 122.928 122.820 0.108 0.000 2.019 30 A HA -0.149 4.171 4.320 0.000 0.000 0.219 30 A C 2.057 179.668 177.584 0.045 0.000 1.164 30 A CA 2.148 54.223 52.037 0.063 0.000 0.644 30 A CB -1.205 17.828 19.000 0.054 0.000 0.805 30 A HN 0.531 nan 8.150 nan 0.000 0.449 31 T N -2.255 112.326 114.554 0.044 0.000 2.946 31 T HA -0.107 4.243 4.350 0.000 0.000 0.271 31 T C 1.185 175.895 174.700 0.017 0.000 1.104 31 T CA 1.588 63.701 62.100 0.021 0.000 1.114 31 T CB -0.441 68.432 68.868 0.009 0.000 0.867 31 T HN 0.392 nan 8.240 nan 0.000 0.513 32 N N 0.703 119.422 118.700 0.032 0.000 2.236 32 N HA 0.081 4.821 4.740 0.000 0.000 0.196 32 N C 1.066 176.576 175.510 0.000 0.000 1.114 32 N CA 0.012 53.070 53.050 0.013 0.000 0.859 32 N CB -0.074 38.432 38.487 0.031 0.000 0.982 32 N HN 0.597 nan 8.380 nan 0.000 0.493 33 Q N 1.160 120.965 119.800 0.009 0.000 2.228 33 Q HA -0.035 4.305 4.340 0.000 0.000 0.160 33 Q C -0.326 175.670 176.000 -0.007 0.000 0.788 33 Q CA 0.648 56.456 55.803 0.008 0.000 1.076 33 Q CB -0.879 27.871 28.738 0.020 0.000 1.165 33 Q HN 0.304 nan 8.270 nan 0.000 0.464 34 N N -0.414 118.250 118.700 -0.060 0.000 3.262 34 N HA 0.098 4.838 4.740 0.000 0.000 0.168 34 N C -1.351 174.121 175.510 -0.063 0.000 1.135 34 N CA -0.167 52.857 53.050 -0.044 0.000 2.492 34 N CB 0.365 38.840 38.487 -0.021 0.000 1.319 34 N HN 0.093 nan 8.380 nan 0.000 0.744 35 I N 0.631 121.134 120.570 -0.111 0.000 2.603 35 I HA 0.413 4.584 4.170 0.000 0.000 0.300 35 I C -0.570 175.488 176.117 -0.098 0.000 1.017 35 I CA -0.790 60.433 61.300 -0.128 0.000 1.098 35 I CB 1.810 39.660 38.000 -0.250 0.000 1.279 35 I HN 0.081 nan 8.210 nan 0.000 0.437 36 N N 3.226 121.885 118.700 -0.068 0.000 2.319 36 N HA 0.556 5.297 4.740 0.000 0.000 0.305 36 N C -1.191 174.282 175.510 -0.061 0.000 1.103 36 N CA -0.383 52.640 53.050 -0.046 0.000 0.815 36 N CB 2.338 40.822 38.487 -0.004 0.000 1.288 36 N HN 0.679 nan 8.380 nan 0.000 0.493 37 S N 0.268 115.936 115.700 -0.053 0.000 2.588 37 S HA 0.827 5.297 4.470 0.000 0.000 0.275 37 S C -1.016 173.558 174.600 -0.042 0.000 1.130 37 S CA -0.785 57.382 58.200 -0.054 0.000 0.855 37 S CB 1.792 64.959 63.200 -0.057 0.000 1.116 37 S HN 0.475 nan 8.310 nan 0.000 0.472 38 L N -1.440 119.762 121.223 -0.035 0.000 2.540 38 L HA 1.077 5.417 4.340 0.000 0.000 0.256 38 L C -0.985 175.874 176.870 -0.019 0.000 1.001 38 L CA -0.940 53.883 54.840 -0.028 0.000 0.843 38 L CB 1.324 43.384 42.059 0.002 0.000 1.436 38 L HN 1.214 nan 8.230 nan 0.000 0.410 39 A N 1.352 124.157 122.820 -0.026 0.000 2.422 39 A HA 0.935 5.255 4.320 0.000 0.000 0.302 39 A C -0.875 176.708 177.584 -0.003 0.000 1.041 39 A CA -0.110 51.921 52.037 -0.010 0.000 0.708 39 A CB 1.828 20.815 19.000 -0.022 0.000 1.257 39 A HN 1.956 nan 8.150 nan 0.000 0.414 40 V N -0.567 119.350 119.914 0.005 0.000 3.007 40 V HA 0.778 4.898 4.120 0.000 0.000 0.311 40 V C -0.627 175.448 176.094 -0.032 0.000 1.120 40 V CA -1.187 61.096 62.300 -0.028 0.000 0.980 40 V CB 1.858 33.645 31.823 -0.059 0.000 1.033 40 V HN 0.892 nan 8.190 nan 0.000 0.429 41 R N 1.799 122.265 120.500 -0.057 0.000 2.338 41 R HA 0.694 5.034 4.340 0.000 0.000 0.317 41 R C 0.476 176.737 176.300 -0.064 0.000 0.968 41 R CA -0.051 56.029 56.100 -0.034 0.000 0.849 41 R CB 1.966 32.258 30.300 -0.014 0.000 1.128 41 R HN 1.110 nan 8.270 nan 0.000 0.448 42 G N 0.993 109.780 108.800 -0.023 0.000 2.509 42 G HA2 0.046 4.006 3.960 0.000 0.000 0.269 42 G HA3 0.046 4.006 3.960 0.000 0.000 0.269 42 G C 0.362 175.261 174.900 -0.002 0.000 1.416 42 G CA -0.401 44.687 45.100 -0.019 0.000 1.052 42 G HN 0.521 nan 8.290 nan 0.000 0.542 43 K N -0.828 119.580 120.400 0.015 0.000 2.103 43 K HA -0.041 4.279 4.320 0.000 0.000 0.204 43 K C 0.473 177.096 176.600 0.038 0.000 1.052 43 K CA 1.699 57.999 56.287 0.021 0.000 0.945 43 K CB 0.165 32.681 32.500 0.025 0.000 0.722 43 K HN 0.561 nan 8.250 nan 0.000 0.443 44 D N -1.072 119.363 120.400 0.058 0.000 2.822 44 D HA 0.082 4.722 4.640 0.000 0.000 0.327 44 D C -0.367 175.985 176.300 0.086 0.000 1.577 44 D CA -0.629 53.413 54.000 0.069 0.000 0.785 44 D CB -0.816 40.029 40.800 0.075 0.000 1.199 44 D HN 0.211 nan 8.370 nan 0.000 0.443 45 C N -1.818 117.530 119.300 0.079 0.000 3.332 45 C HA 0.959 5.419 4.460 0.000 0.000 0.329 45 C C -0.878 174.142 174.990 0.050 0.000 1.434 45 C CA -0.485 58.578 59.018 0.075 0.000 1.314 45 C CB 1.590 29.410 27.740 0.133 0.000 1.664 45 C HN 0.134 nan 8.230 nan 0.000 0.457 46 T N 1.065 115.638 114.554 0.030 0.000 2.971 46 T HA 0.636 4.986 4.350 0.000 0.000 0.304 46 T C -1.053 173.656 174.700 0.015 0.000 1.038 46 T CA -0.306 61.814 62.100 0.034 0.000 1.007 46 T CB 1.578 70.482 68.868 0.060 0.000 1.055 46 T HN 0.850 nan 8.240 nan 0.000 0.451 47 V N 3.472 123.401 119.914 0.024 0.000 2.604 47 V HA 0.781 4.901 4.120 0.000 0.000 0.305 47 V C -0.244 175.868 176.094 0.030 0.000 1.043 47 V CA -0.865 61.444 62.300 0.016 0.000 0.888 47 V CB 1.899 33.754 31.823 0.053 0.000 0.995 47 V HN 0.813 nan 8.190 nan 0.000 0.429 48 V N 3.291 123.222 119.914 0.028 0.000 2.540 48 V HA 0.704 4.825 4.120 0.000 0.000 0.302 48 V C -0.830 175.268 176.094 0.005 0.000 1.035 48 V CA -0.570 61.746 62.300 0.027 0.000 0.873 48 V CB 1.879 33.734 31.823 0.053 0.000 0.992 48 V HN 0.596 nan 8.190 nan 0.000 0.428 49 I N 3.647 124.210 120.570 -0.010 0.000 2.509 49 I HA 0.744 4.914 4.170 0.000 0.000 0.293 49 I C -0.046 176.032 176.117 -0.066 0.000 1.020 49 I CA -0.047 61.227 61.300 -0.043 0.000 1.088 49 I CB 1.878 39.851 38.000 -0.044 0.000 1.267 49 I HN 0.966 nan 8.210 nan 0.000 0.430 50 S N 5.414 121.057 115.700 -0.095 0.000 2.546 50 S HA 0.429 4.899 4.470 0.000 0.000 0.272 50 S C -0.871 173.639 174.600 -0.150 0.000 1.140 50 S CA -0.636 57.502 58.200 -0.102 0.000 0.920 50 S CB 1.521 64.686 63.200 -0.058 0.000 1.083 50 S HN 0.577 nan 8.310 nan 0.000 0.476 51 Q N 2.325 122.026 119.800 -0.164 0.000 2.395 51 Q HA 0.215 4.555 4.340 0.000 0.000 0.271 51 Q C -0.457 175.482 176.000 -0.102 0.000 1.026 51 Q CA 0.330 56.029 55.803 -0.172 0.000 0.900 51 Q CB 0.590 29.275 28.738 -0.088 0.000 1.266 51 Q HN 0.487 nan 8.270 nan 0.000 0.430 52 K N 2.355 122.712 120.400 -0.071 0.000 2.450 52 K HA 0.296 4.616 4.320 0.000 0.000 0.257 52 K C -1.310 175.296 176.600 0.010 0.000 0.953 52 K CA -0.461 55.817 56.287 -0.015 0.000 0.844 52 K CB 0.771 33.264 32.500 -0.011 0.000 1.103 52 K HN 0.342 nan 8.250 nan 0.000 0.429 53 K N 3.326 123.739 120.400 0.023 0.000 2.450 53 K HA 0.340 4.660 4.320 0.000 0.000 0.257 53 K C -1.226 175.399 176.600 0.043 0.000 0.953 53 K CA -0.882 55.424 56.287 0.031 0.000 0.844 53 K CB 2.226 34.737 32.500 0.019 0.000 1.103 53 K HN 0.221 nan 8.250 nan 0.000 0.429 54 V N 4.910 124.847 119.914 0.038 0.000 2.289 54 V HA 0.138 4.259 4.120 0.000 0.000 0.272 54 V C -1.084 175.027 176.094 0.029 0.000 1.026 54 V CA -1.048 61.273 62.300 0.036 0.000 0.807 54 V CB 0.712 32.553 31.823 0.029 0.000 1.044 54 V HN 0.790 nan 8.190 nan 0.000 0.443 55 P HA -0.025 nan 4.420 nan 0.000 0.214 55 P C 0.384 177.695 177.300 0.019 0.000 1.162 55 P CA 0.564 63.677 63.100 0.022 0.000 0.871 55 P CB 0.394 32.106 31.700 0.021 0.000 0.783 56 D N 0.647 121.058 120.400 0.019 0.000 2.458 56 D HA -0.008 4.632 4.640 0.000 0.000 0.243 56 D C 1.014 177.322 176.300 0.013 0.000 1.146 56 D CA 0.227 54.236 54.000 0.015 0.000 0.877 56 D CB 0.992 41.801 40.800 0.015 0.000 1.176 56 D HN 0.039 nan 8.370 nan 0.000 0.461 57 K N 2.964 123.371 120.400 0.011 0.000 2.365 57 K HA 0.049 4.369 4.320 0.000 0.000 0.197 57 K C 1.581 178.186 176.600 0.008 0.000 1.042 57 K CA 0.322 56.614 56.287 0.010 0.000 0.987 57 K CB 0.331 32.836 32.500 0.008 0.000 0.779 57 K HN 0.454 nan 8.250 nan 0.000 0.484 58 L N 1.273 122.501 121.223 0.008 0.000 2.610 58 L HA 0.067 4.407 4.340 0.000 0.000 0.232 58 L C 0.720 177.593 176.870 0.006 0.000 1.149 58 L CA 0.089 54.933 54.840 0.006 0.000 0.872 58 L CB -0.181 41.881 42.059 0.006 0.000 0.992 58 L HN 0.092 nan 8.230 nan 0.000 0.447 59 L N 0.008 121.236 121.223 0.007 0.000 2.399 59 L HA 0.161 4.501 4.340 0.000 0.000 0.266 59 L C 0.174 177.047 176.870 0.004 0.000 1.114 59 L CA -0.356 54.488 54.840 0.006 0.000 0.804 59 L CB 0.804 42.869 42.059 0.010 0.000 1.146 59 L HN -0.093 nan 8.230 nan 0.000 0.451 60 D N 3.088 123.488 120.400 0.000 0.000 2.441 60 D HA 0.191 4.831 4.640 0.000 0.000 0.221 60 D C -1.745 174.553 176.300 -0.004 0.000 1.156 60 D CA -2.122 51.877 54.000 -0.002 0.000 0.896 60 D CB 1.469 42.266 40.800 -0.005 0.000 1.028 60 D HN 0.134 nan 8.370 nan 0.000 0.509 61 P HA -0.190 nan 4.420 nan 0.000 0.218 61 P C 1.251 178.546 177.300 -0.009 0.000 1.150 61 P CA 1.649 64.749 63.100 0.000 0.000 0.841 61 P CB 0.057 31.760 31.700 0.005 0.000 0.784 62 T N -4.929 109.618 114.554 -0.012 0.000 3.007 62 T HA -0.090 4.260 4.350 0.000 0.000 0.270 62 T C 1.436 176.116 174.700 -0.033 0.000 1.107 62 T CA 1.586 63.674 62.100 -0.019 0.000 1.118 62 T CB -1.353 67.506 68.868 -0.015 0.000 0.889 62 T HN 0.224 nan 8.240 nan 0.000 0.506 63 T N -0.703 113.831 114.554 -0.033 0.000 3.145 63 T HA 0.408 4.758 4.350 0.000 0.000 0.255 63 T C 0.214 174.871 174.700 -0.072 0.000 1.039 63 T CA -0.519 61.552 62.100 -0.049 0.000 0.928 63 T CB -0.191 68.656 68.868 -0.035 0.000 1.029 63 T HN 0.190 nan 8.240 nan 0.000 0.554 64 V N 2.080 121.958 119.914 -0.060 0.000 2.294 64 V HA 0.691 4.811 4.120 0.000 0.000 0.272 64 V C -0.106 175.939 176.094 -0.081 0.000 1.027 64 V CA -0.431 61.833 62.300 -0.061 0.000 0.823 64 V CB 0.534 32.361 31.823 0.007 0.000 1.030 64 V HN 0.502 nan 8.190 nan 0.000 0.457 65 S N 3.471 119.041 115.700 -0.217 0.000 2.579 65 S HA 0.693 5.163 4.470 0.000 0.000 0.272 65 S C -0.964 173.331 174.600 -0.509 0.000 1.141 65 S CA -0.324 57.730 58.200 -0.242 0.000 0.843 65 S CB 1.574 64.600 63.200 -0.290 0.000 1.122 65 S HN 0.512 nan 8.310 nan 0.000 0.468 66 Y N 1.500 121.628 120.300 -0.286 0.000 2.707 66 Y HA 0.514 5.064 4.550 0.000 0.000 0.249 66 Y C -0.444 175.299 175.900 -0.262 0.000 1.166 66 Y CA -0.253 57.709 58.100 -0.229 0.000 1.184 66 Y CB 0.625 39.057 38.460 -0.046 0.000 1.240 66 Y HN 0.409 nan 8.280 nan 0.000 0.547 67 I N 0.303 120.675 120.570 -0.330 0.000 2.412 67 I HA 0.375 4.545 4.170 0.000 0.000 0.296 67 I C -0.777 175.098 176.117 -0.404 0.000 0.987 67 I CA -0.978 60.232 61.300 -0.150 0.000 1.180 67 I CB 0.831 38.827 38.000 -0.007 0.000 1.340 67 I HN -0.149 nan 8.210 nan 0.000 0.455 68 F N 3.479 123.442 119.950 0.021 0.000 2.576 68 F HA 0.456 4.983 4.527 0.000 0.000 0.313 68 F C -0.473 175.336 175.800 0.015 0.000 1.078 68 F CA -0.698 57.311 58.000 0.014 0.000 0.921 68 F CB 1.624 40.601 39.000 -0.038 0.000 1.232 68 F HN 0.196 nan 8.300 nan 0.000 0.459 69 C N 4.393 123.858 119.300 0.274 0.000 2.200 69 C HA 0.326 4.786 4.460 0.000 0.000 0.328 69 C C 1.748 176.811 174.990 0.121 0.000 1.148 69 C CA -0.592 58.553 59.018 0.212 0.000 1.624 69 C CB -1.025 26.887 27.740 0.288 0.000 2.167 69 C HN 0.632 nan 8.230 nan 0.000 0.484 70 I N 2.314 122.902 120.570 0.029 0.000 2.333 70 I HA -0.006 4.164 4.170 0.000 0.000 0.246 70 I C 1.481 177.615 176.117 0.028 0.000 1.106 70 I CA 1.314 62.633 61.300 0.031 0.000 1.411 70 I CB -0.974 37.046 38.000 0.034 0.000 1.082 70 I HN 0.740 nan 8.210 nan 0.000 0.420 71 S N -0.683 115.032 115.700 0.025 0.000 2.656 71 S HA 0.433 4.903 4.470 0.000 0.000 0.273 71 S C 0.575 175.222 174.600 0.079 0.000 1.168 71 S CA -0.742 57.482 58.200 0.040 0.000 0.817 71 S CB 2.337 65.542 63.200 0.009 0.000 1.146 71 S HN 0.020 nan 8.310 nan 0.000 0.475 72 R N 0.796 121.347 120.500 0.084 0.000 2.154 72 R HA -0.095 4.245 4.340 0.000 0.000 0.248 72 R C 1.885 178.268 176.300 0.137 0.000 1.155 72 R CA 2.964 59.131 56.100 0.111 0.000 0.979 72 R CB -1.220 29.134 30.300 0.089 0.000 0.869 72 R HN 0.910 nan 8.270 nan 0.000 0.452 73 T N -3.066 111.547 114.554 0.098 0.000 2.990 73 T HA 0.343 4.693 4.350 0.000 0.000 0.249 73 T C 0.681 175.415 174.700 0.058 0.000 1.039 73 T CA -0.348 61.812 62.100 0.101 0.000 1.036 73 T CB 0.239 69.147 68.868 0.067 0.000 0.994 73 T HN -0.023 nan 8.240 nan 0.000 0.489 74 I N 2.465 123.020 120.570 -0.025 0.000 2.359 74 I HA 0.619 4.789 4.170 0.000 0.000 0.294 74 I C 0.629 176.483 176.117 -0.440 0.000 0.987 74 I CA -0.684 60.532 61.300 -0.141 0.000 1.225 74 I CB 0.994 38.947 38.000 -0.078 0.000 1.366 74 I HN 0.279 nan 8.210 nan 0.000 0.466 75 G N 6.164 114.433 108.800 -0.885 0.000 2.448 75 G HA2 0.712 4.672 3.960 0.000 0.000 0.324 75 G HA3 0.712 4.672 3.960 0.000 0.000 0.324 75 G C -1.040 173.485 174.900 -0.624 0.000 1.203 75 G CA -0.634 43.458 45.100 -1.681 0.000 0.954 75 G HN 0.561 nan 8.290 nan 0.000 0.480 76 M N 2.758 122.134 119.600 -0.374 0.000 2.267 76 M HA 0.571 5.051 4.480 0.000 0.000 0.289 76 M C -1.736 174.521 176.300 -0.072 0.000 1.043 76 M CA -0.871 54.251 55.300 -0.297 0.000 0.928 76 M CB 2.171 34.530 32.600 -0.402 0.000 1.613 76 M HN 0.479 nan 8.290 nan 0.000 0.450 77 V N 6.065 125.911 119.914 -0.113 0.000 2.513 77 V HA 0.762 4.882 4.120 0.000 0.000 0.299 77 V C -1.319 174.775 176.094 0.000 0.000 1.035 77 V CA -0.324 61.989 62.300 0.021 0.000 0.889 77 V CB 2.056 33.881 31.823 0.003 0.000 0.988 77 V HN 0.741 nan 8.190 nan 0.000 0.440 78 V N 5.609 125.612 119.914 0.149 0.000 2.555 78 V HA 0.526 4.646 4.120 0.000 0.000 0.302 78 V C -0.399 175.764 176.094 0.115 0.000 1.038 78 V CA -0.751 61.626 62.300 0.129 0.000 0.887 78 V CB 2.013 33.983 31.823 0.246 0.000 0.991 78 V HN 0.964 nan 8.190 nan 0.000 0.434 79 N N 2.774 121.490 118.700 0.027 0.000 2.558 79 N HA 0.748 5.488 4.740 0.000 0.000 0.242 79 N C 0.012 175.522 175.510 -0.000 0.000 0.979 79 N CA 0.236 53.269 53.050 -0.028 0.000 0.931 79 N CB 1.647 40.111 38.487 -0.039 0.000 1.122 79 N HN 1.150 nan 8.380 nan 0.000 0.508 80 G N 1.844 110.654 108.800 0.016 0.000 2.352 80 G HA2 0.083 4.043 3.960 0.000 0.000 0.302 80 G HA3 0.083 4.043 3.960 0.000 0.000 0.302 80 G C -3.213 171.778 174.900 0.151 0.000 1.370 80 G CA -1.002 44.130 45.100 0.053 0.000 0.918 80 G HN 0.159 nan 8.290 nan 0.000 0.610 81 P HA 0.150 nan 4.420 nan 0.000 0.264 81 P C 1.127 178.540 177.300 0.189 0.000 1.183 81 P CA -0.284 62.904 63.100 0.148 0.000 0.763 81 P CB 0.705 32.450 31.700 0.075 0.000 0.807 82 I N 7.524 128.216 120.570 0.205 0.000 2.208 82 I HA -0.150 4.020 4.170 0.000 0.000 0.245 82 I C -0.809 175.332 176.117 0.039 0.000 1.097 82 I CA 1.773 63.121 61.300 0.080 0.000 1.363 82 I CB -1.258 36.713 38.000 -0.047 0.000 1.051 82 I HN 0.443 nan 8.210 nan 0.000 0.413 83 P HA -0.160 nan 4.420 nan 0.000 0.215 83 P C 1.021 178.313 177.300 -0.014 0.000 1.157 83 P CA 1.777 64.878 63.100 0.002 0.000 0.868 83 P CB -0.154 31.546 31.700 -0.000 0.000 0.788 84 D N -0.104 120.293 120.400 -0.005 0.000 2.178 84 D HA -0.047 4.593 4.640 0.000 0.000 0.202 84 D C 2.171 178.447 176.300 -0.040 0.000 0.974 84 D CA 1.344 55.328 54.000 -0.026 0.000 0.841 84 D CB -0.756 40.034 40.800 -0.015 0.000 0.953 84 D HN 0.123 nan 8.370 nan 0.000 0.478 85 A N 0.627 123.443 122.820 -0.007 0.000 1.930 85 A HA -0.148 4.172 4.320 0.000 0.000 0.217 85 A C 2.140 179.580 177.584 -0.241 0.000 1.175 85 A CA 1.111 53.122 52.037 -0.043 0.000 0.627 85 A CB -0.308 18.779 19.000 0.146 0.000 0.815 85 A HN 0.106 nan 8.150 nan 0.000 0.443 86 R N -0.772 119.642 120.500 -0.142 0.000 2.148 86 R HA -0.075 4.266 4.340 0.000 0.000 0.223 86 R C 2.122 178.314 176.300 -0.180 0.000 1.088 86 R CA 1.242 57.228 56.100 -0.190 0.000 0.985 86 R CB -0.376 29.907 30.300 -0.027 0.000 0.880 86 R HN 0.788 nan 8.270 nan 0.000 0.451 87 N N 0.773 119.400 118.700 -0.122 0.000 2.084 87 N HA -0.167 4.573 4.740 0.000 0.000 0.190 87 N C 1.750 177.195 175.510 -0.109 0.000 1.030 87 N CA 1.370 54.363 53.050 -0.095 0.000 0.849 87 N CB -0.023 38.418 38.487 -0.077 0.000 1.012 87 N HN 0.182 nan 8.380 nan 0.000 0.423 88 A N 0.292 123.032 122.820 -0.133 0.000 1.930 88 A HA 0.089 4.409 4.320 0.000 0.000 0.217 88 A C 2.324 179.799 177.584 -0.182 0.000 1.175 88 A CA 1.571 53.539 52.037 -0.115 0.000 0.627 88 A CB -1.071 17.866 19.000 -0.104 0.000 0.815 88 A HN 0.505 nan 8.150 nan 0.000 0.443 89 A N -0.448 122.143 122.820 -0.382 0.000 1.873 89 A HA 0.011 4.331 4.320 0.000 0.000 0.215 89 A C 2.108 179.563 177.584 -0.216 0.000 1.186 89 A CA 1.648 53.403 52.037 -0.470 0.000 0.616 89 A CB -0.621 17.718 19.000 -1.102 0.000 0.823 89 A HN 0.652 nan 8.150 nan 0.000 0.442 90 L N -0.291 120.831 121.223 -0.168 0.000 2.046 90 L HA -0.121 4.219 4.340 0.000 0.000 0.208 90 L C 2.376 179.214 176.870 -0.055 0.000 1.077 90 L CA 2.445 57.236 54.840 -0.082 0.000 0.747 90 L CB -0.663 41.358 42.059 -0.063 0.000 0.896 90 L HN 0.382 nan 8.230 nan 0.000 0.432 91 R N 0.218 120.686 120.500 -0.053 0.000 2.073 91 R HA -0.057 4.284 4.340 0.000 0.000 0.234 91 R C 2.182 178.467 176.300 -0.026 0.000 1.134 91 R CA 1.811 57.895 56.100 -0.026 0.000 0.952 91 R CB -1.095 29.201 30.300 -0.008 0.000 0.850 91 R HN 0.468 nan 8.270 nan 0.000 0.433 92 A N 0.709 123.513 122.820 -0.025 0.000 1.940 92 A HA -0.189 4.132 4.320 0.000 0.000 0.219 92 A C 1.990 179.558 177.584 -0.027 0.000 1.176 92 A CA 1.845 53.872 52.037 -0.017 0.000 0.631 92 A CB -0.428 18.617 19.000 0.075 0.000 0.814 92 A HN 0.420 nan 8.150 nan 0.000 0.446 93 K N -0.399 119.988 120.400 -0.021 0.000 2.025 93 K HA -0.010 4.310 4.320 0.000 0.000 0.207 93 K C 2.387 178.982 176.600 -0.008 0.000 1.049 93 K CA 1.076 57.357 56.287 -0.010 0.000 0.933 93 K CB -0.352 32.146 32.500 -0.003 0.000 0.714 93 K HN 0.416 nan 8.250 nan 0.000 0.438 94 A N 1.933 124.746 122.820 -0.012 0.000 1.908 94 A HA -0.203 4.117 4.320 0.000 0.000 0.218 94 A C 1.998 179.584 177.584 0.004 0.000 1.181 94 A CA 1.530 53.563 52.037 -0.008 0.000 0.627 94 A CB -0.328 18.665 19.000 -0.012 0.000 0.818 94 A HN 0.192 nan 8.150 nan 0.000 0.445 95 E N -0.154 120.044 120.200 -0.003 0.000 2.110 95 E HA -0.131 4.219 4.350 0.000 0.000 0.193 95 E C 2.317 178.933 176.600 0.028 0.000 0.988 95 E CA 1.242 57.647 56.400 0.008 0.000 0.804 95 E CB -0.526 29.153 29.700 -0.035 0.000 0.745 95 E HN 0.593 nan 8.360 nan 0.000 0.458 96 A N 1.261 124.072 122.820 -0.014 0.000 1.929 96 A HA 0.021 4.341 4.320 0.000 0.000 0.216 96 A C 2.371 179.988 177.584 0.055 0.000 1.176 96 A CA 1.656 53.680 52.037 -0.021 0.000 0.628 96 A CB -0.350 18.614 19.000 -0.060 0.000 0.816 96 A HN 0.251 nan 8.150 nan 0.000 0.444 97 A N -0.290 122.558 122.820 0.047 0.000 1.929 97 A HA -0.118 4.202 4.320 0.000 0.000 0.216 97 A C 2.022 179.661 177.584 0.091 0.000 1.176 97 A CA 1.620 53.692 52.037 0.057 0.000 0.628 97 A CB -0.456 18.556 19.000 0.021 0.000 0.816 97 A HN 0.652 nan 8.150 nan 0.000 0.444 98 E N -1.243 119.009 120.200 0.086 0.000 2.072 98 E HA -0.197 4.153 4.350 0.000 0.000 0.191 98 E C 1.763 178.451 176.600 0.147 0.000 0.985 98 E CA 1.193 57.655 56.400 0.102 0.000 0.801 98 E CB -0.273 29.469 29.700 0.070 0.000 0.750 98 E HN 0.545 nan 8.360 nan 0.000 0.452 99 F N 1.770 121.740 119.950 0.033 0.000 2.095 99 F HA -0.209 4.318 4.527 0.000 0.000 0.298 99 F C 2.487 178.289 175.800 0.004 0.000 1.104 99 F CA 1.997 60.046 58.000 0.081 0.000 1.232 99 F CB -0.223 38.772 39.000 -0.009 0.000 0.987 99 F HN -0.032 nan 8.300 nan 0.000 0.475 100 R N -0.428 120.232 120.500 0.267 0.000 2.096 100 R HA -0.244 4.096 4.340 0.000 0.000 0.235 100 R C 2.131 178.455 176.300 0.041 0.000 1.127 100 R CA 2.056 58.242 56.100 0.144 0.000 0.968 100 R CB -1.602 28.782 30.300 0.140 0.000 0.861 100 R HN 0.504 nan 8.270 nan 0.000 0.440 101 Y N 0.794 121.050 120.300 -0.073 0.000 2.163 101 Y HA -0.102 4.448 4.550 0.000 0.000 0.288 101 Y C 1.547 177.311 175.900 -0.228 0.000 1.136 101 Y CA 2.046 60.076 58.100 -0.117 0.000 1.147 101 Y CB -0.005 38.396 38.460 -0.097 0.000 0.987 101 Y HN 0.047 nan 8.280 nan 0.000 0.509 102 K N -1.399 118.722 120.400 -0.464 0.000 2.116 102 K HA -0.095 4.225 4.320 0.000 0.000 0.203 102 K C 1.254 177.264 176.600 -0.984 0.000 1.052 102 K CA 1.554 57.334 56.287 -0.844 0.000 0.952 102 K CB -0.216 31.661 32.500 -1.039 0.000 0.729 102 K HN 0.328 nan 8.250 nan 0.000 0.446 103 Y N -0.640 119.391 120.300 -0.449 0.000 2.458 103 Y HA 0.250 4.800 4.550 0.000 0.000 0.256 103 Y C 1.410 177.199 175.900 -0.186 0.000 1.159 103 Y CA 0.060 57.901 58.100 -0.432 0.000 1.261 103 Y CB 0.647 38.569 38.460 -0.898 0.000 1.119 103 Y HN 0.215 nan 8.280 nan 0.000 0.524 104 G N 0.093 108.841 108.800 -0.086 0.000 2.184 104 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 104 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 104 G C -0.123 174.902 174.900 0.209 0.000 0.975 104 G CA 0.689 45.818 45.100 0.048 0.000 0.642 104 G HN 0.561 nan 8.290 nan 0.000 0.536 105 Y N -1.353 119.031 120.300 0.141 0.000 2.615 105 Y HA 0.704 5.254 4.550 0.000 0.000 0.341 105 Y C -0.568 175.501 175.900 0.282 0.000 1.089 105 Y CA -1.840 56.366 58.100 0.177 0.000 1.049 105 Y CB 0.678 39.232 38.460 0.156 0.000 1.296 105 Y HN -0.033 nan 8.280 nan 0.000 0.470 106 D N 2.897 123.473 120.400 0.295 0.000 2.458 106 D HA 0.051 4.691 4.640 0.000 0.000 0.243 106 D C -0.167 176.115 176.300 -0.030 0.000 1.146 106 D CA 0.434 54.514 54.000 0.134 0.000 0.877 106 D CB 0.933 41.802 40.800 0.115 0.000 1.176 106 D HN 0.799 nan 8.370 nan 0.000 0.461 107 M N 3.641 123.056 119.600 -0.308 0.000 2.269 107 M HA 0.111 4.591 4.480 0.000 0.000 0.350 107 M C -2.322 173.674 176.300 -0.507 0.000 1.429 107 M CA -0.751 53.975 55.300 -0.957 0.000 1.063 107 M CB 0.604 32.611 32.600 -0.990 0.000 1.841 107 M HN 0.012 nan 8.290 nan 0.000 0.455 108 P HA 0.057 nan 4.420 nan 0.000 0.271 108 P C 0.169 177.270 177.300 -0.332 0.000 1.218 108 P CA -0.487 62.461 63.100 -0.254 0.000 0.780 108 P CB 0.748 32.346 31.700 -0.169 0.000 0.901 109 C N 2.513 121.673 119.300 -0.234 0.000 2.398 109 C HA -0.187 4.273 4.460 0.000 0.000 0.276 109 C C 2.266 176.997 174.990 -0.430 0.000 1.222 109 C CA 2.058 60.935 59.018 -0.234 0.000 1.746 109 C CB -1.597 26.128 27.740 -0.025 0.000 2.039 109 C HN 0.717 nan 8.230 nan 0.000 0.470 110 D N 0.429 120.447 120.400 -0.636 0.000 2.144 110 D HA -0.111 4.529 4.640 0.000 0.000 0.200 110 D C 2.083 178.037 176.300 -0.576 0.000 0.978 110 D CA 1.705 55.121 54.000 -0.974 0.000 0.833 110 D CB -0.835 39.242 40.800 -1.205 0.000 0.961 110 D HN 0.450 nan 8.370 nan 0.000 0.470 111 V N 0.963 120.593 119.914 -0.474 0.000 2.358 111 V HA -0.193 3.928 4.120 0.000 0.000 0.246 111 V C 2.640 178.430 176.094 -0.507 0.000 1.047 111 V CA 1.216 63.259 62.300 -0.428 0.000 1.035 111 V CB -0.688 30.889 31.823 -0.410 0.000 0.658 111 V HN 0.144 nan 8.190 nan 0.000 0.452 112 L N 1.236 122.109 121.223 -0.584 0.000 2.046 112 L HA -0.086 4.254 4.340 0.000 0.000 0.208 112 L C 2.436 178.841 176.870 -0.774 0.000 1.077 112 L CA 2.370 56.828 54.840 -0.637 0.000 0.747 112 L CB -1.014 40.631 42.059 -0.691 0.000 0.896 112 L HN 0.205 nan 8.230 nan 0.000 0.432 113 A N -0.280 122.034 122.820 -0.843 0.000 1.877 113 A HA -0.286 4.034 4.320 0.000 0.000 0.216 113 A C 2.476 179.578 177.584 -0.802 0.000 1.186 113 A CA 2.092 53.692 52.037 -0.728 0.000 0.620 113 A CB -0.715 18.107 19.000 -0.297 0.000 0.822 113 A HN 0.553 nan 8.150 nan 0.000 0.443 114 K N -0.652 119.138 120.400 -1.017 0.000 2.063 114 K HA -0.248 4.072 4.320 0.000 0.000 0.208 114 K C 2.280 178.553 176.600 -0.545 0.000 1.048 114 K CA 1.772 57.413 56.287 -1.075 0.000 0.928 114 K CB -0.172 31.931 32.500 -0.662 0.000 0.713 114 K HN 0.279 nan 8.250 nan 0.000 0.442 115 R N 0.637 120.882 120.500 -0.425 0.000 2.083 115 R HA -0.066 4.274 4.340 0.000 0.000 0.237 115 R C 2.126 178.278 176.300 -0.247 0.000 1.137 115 R CA 1.954 57.887 56.100 -0.278 0.000 0.951 115 R CB -0.395 29.762 30.300 -0.239 0.000 0.851 115 R HN 0.254 nan 8.270 nan 0.000 0.434 116 M N -0.104 119.332 119.600 -0.274 0.000 2.229 116 M HA 0.069 4.549 4.480 0.000 0.000 0.264 116 M C 2.208 178.421 176.300 -0.144 0.000 1.063 116 M CA 1.614 56.820 55.300 -0.157 0.000 1.114 116 M CB -1.115 31.447 32.600 -0.063 0.000 1.387 116 M HN 0.340 nan 8.290 nan 0.000 0.420 117 A N 0.760 123.460 122.820 -0.200 0.000 1.898 117 A HA -0.168 4.152 4.320 0.000 0.000 0.216 117 A C 2.032 179.533 177.584 -0.139 0.000 1.181 117 A CA 1.866 53.825 52.037 -0.129 0.000 0.620 117 A CB -1.045 17.859 19.000 -0.159 0.000 0.819 117 A HN 0.604 nan 8.150 nan 0.000 0.442 118 N N -0.492 118.100 118.700 -0.180 0.000 2.084 118 N HA -0.135 4.606 4.740 0.000 0.000 0.190 118 N C 1.520 176.897 175.510 -0.221 0.000 1.030 118 N CA 1.097 54.053 53.050 -0.155 0.000 0.849 118 N CB -0.189 38.215 38.487 -0.138 0.000 1.012 118 N HN 0.247 nan 8.380 nan 0.000 0.423 119 L N 1.108 122.177 121.223 -0.257 0.000 2.042 119 L HA -0.140 4.200 4.340 0.000 0.000 0.210 119 L C 2.315 178.691 176.870 -0.823 0.000 1.076 119 L CA 1.528 56.122 54.840 -0.409 0.000 0.749 119 L CB -1.019 40.892 42.059 -0.247 0.000 0.893 119 L HN 0.062 nan 8.230 nan 0.000 0.432 120 S N -1.332 114.057 115.700 -0.519 0.000 2.368 120 S HA -0.203 4.268 4.470 0.000 0.000 0.224 120 S C 1.853 176.256 174.600 -0.328 0.000 1.029 120 S CA 0.852 58.787 58.200 -0.442 0.000 0.988 120 S CB -0.193 62.939 63.200 -0.114 0.000 0.838 120 S HN 0.481 nan 8.310 nan 0.000 0.462 121 Q N 1.125 120.799 119.800 -0.210 0.000 2.112 121 Q HA -0.147 4.194 4.340 0.000 0.000 0.206 121 Q C 2.005 177.920 176.000 -0.142 0.000 0.987 121 Q CA 1.472 57.209 55.803 -0.110 0.000 0.858 121 Q CB -0.456 28.244 28.738 -0.063 0.000 0.905 121 Q HN 0.570 nan 8.270 nan 0.000 0.420 122 I N 0.177 120.596 120.570 -0.252 0.000 2.226 122 I HA -0.299 3.871 4.170 0.000 0.000 0.245 122 I C 1.830 177.903 176.117 -0.074 0.000 1.100 122 I CA 1.105 62.298 61.300 -0.177 0.000 1.374 122 I CB -0.464 37.413 38.000 -0.206 0.000 1.057 122 I HN 0.168 nan 8.210 nan 0.000 0.413 123 Y N 0.032 120.293 120.300 -0.065 0.000 2.497 123 Y HA -0.144 4.406 4.550 0.000 0.000 0.292 123 Y C 2.725 178.579 175.900 -0.076 0.000 1.137 123 Y CA 0.684 58.725 58.100 -0.099 0.000 1.285 123 Y CB -1.706 36.694 38.460 -0.100 0.000 0.991 123 Y HN 0.095 nan 8.280 nan 0.000 0.556 124 T N -0.880 113.702 114.554 0.046 0.000 3.067 124 T HA -0.093 4.257 4.350 0.000 0.000 0.261 124 T C 1.806 176.478 174.700 -0.048 0.000 1.110 124 T CA 1.068 63.167 62.100 -0.001 0.000 1.113 124 T CB 0.114 68.978 68.868 -0.006 0.000 0.917 124 T HN 0.441 nan 8.240 nan 0.000 0.499 125 Q N -0.333 119.450 119.800 -0.029 0.000 2.391 125 Q HA 0.204 4.544 4.340 0.000 0.000 0.243 125 Q C 0.280 176.282 176.000 0.004 0.000 0.874 125 Q CA -0.095 55.686 55.803 -0.037 0.000 0.950 125 Q CB 0.677 29.404 28.738 -0.018 0.000 1.103 125 Q HN 0.206 nan 8.270 nan 0.000 0.544 126 R N 0.080 120.607 120.500 0.044 0.000 2.297 126 R HA 0.396 4.736 4.340 0.000 0.000 0.308 126 R C 0.371 176.722 176.300 0.084 0.000 1.029 126 R CA 0.350 56.512 56.100 0.104 0.000 0.929 126 R CB 1.382 31.790 30.300 0.180 0.000 1.046 126 R HN 0.175 nan 8.270 nan 0.000 0.461 127 A N 3.212 126.103 122.820 0.118 0.000 2.015 127 A HA -0.195 4.125 4.320 0.000 0.000 0.219 127 A C 1.669 179.321 177.584 0.113 0.000 1.163 127 A CA 1.056 53.148 52.037 0.093 0.000 0.646 127 A CB -0.485 18.566 19.000 0.085 0.000 0.806 127 A HN 0.904 nan 8.150 nan 0.000 0.448 128 Y N -2.543 117.763 120.300 0.009 0.000 2.544 128 Y HA 0.412 4.962 4.550 0.000 0.000 0.286 128 Y C 0.507 176.397 175.900 -0.017 0.000 1.141 128 Y CA -0.308 57.789 58.100 -0.004 0.000 1.299 128 Y CB 0.035 38.492 38.460 -0.005 0.000 1.030 128 Y HN 0.057 nan 8.280 nan 0.000 0.543 129 M N 3.411 122.662 119.600 -0.582 0.000 2.268 129 M HA 0.321 4.802 4.480 0.000 0.000 0.344 129 M C -0.285 175.850 176.300 -0.275 0.000 1.106 129 M CA -0.726 54.230 55.300 -0.574 0.000 1.010 129 M CB 1.707 33.956 32.600 -0.584 0.000 1.649 129 M HN 0.372 nan 8.290 nan 0.000 0.443 130 R N 2.938 123.275 120.500 -0.273 0.000 2.500 130 R HA 0.740 5.080 4.340 0.000 0.000 0.277 130 R C -2.760 173.449 176.300 -0.152 0.000 1.026 130 R CA -1.372 54.639 56.100 -0.147 0.000 1.058 130 R CB -0.034 30.200 30.300 -0.110 0.000 1.078 130 R HN 0.244 nan 8.270 nan 0.000 0.509 131 P HA 0.084 nan 4.420 nan 0.000 0.274 131 P C -0.791 176.502 177.300 -0.011 0.000 1.246 131 P CA -0.387 62.752 63.100 0.066 0.000 0.795 131 P CB 0.540 32.282 31.700 0.070 0.000 1.006 132 L N 0.831 122.070 121.223 0.027 0.000 2.312 132 L HA 0.410 4.750 4.340 0.000 0.000 0.281 132 L C 1.431 178.285 176.870 -0.027 0.000 1.070 132 L CA -0.366 54.462 54.840 -0.020 0.000 0.805 132 L CB 0.770 42.831 42.059 0.003 0.000 1.174 132 L HN 0.496 nan 8.230 nan 0.000 0.434 133 G N 3.383 112.169 108.800 -0.024 0.000 3.401 133 G HA2 0.407 4.367 3.960 0.000 0.000 0.251 133 G HA3 0.407 4.367 3.960 0.000 0.000 0.251 133 G C -0.198 174.680 174.900 -0.036 0.000 0.960 133 G CA -0.018 45.066 45.100 -0.026 0.000 1.900 133 G HN 0.399 nan 8.290 nan 0.000 0.645 134 V N -1.908 117.966 119.914 -0.067 0.000 3.159 134 V HA 0.716 4.836 4.120 0.000 0.000 0.308 134 V C -0.725 175.314 176.094 -0.092 0.000 1.190 134 V CA -1.576 60.693 62.300 -0.052 0.000 1.037 134 V CB 2.154 33.967 31.823 -0.016 0.000 1.060 134 V HN 0.094 nan 8.190 nan 0.000 0.437 135 I N 2.522 123.054 120.570 -0.063 0.000 2.465 135 I HA 0.537 4.707 4.170 0.000 0.000 0.291 135 I C -1.014 175.072 176.117 -0.052 0.000 1.014 135 I CA -0.609 60.661 61.300 -0.050 0.000 1.093 135 I CB 1.980 39.966 38.000 -0.024 0.000 1.267 135 I HN 0.488 nan 8.210 nan 0.000 0.431 136 L N 5.669 126.857 121.223 -0.059 0.000 2.313 136 L HA 0.529 4.869 4.340 0.000 0.000 0.283 136 L C -0.370 176.352 176.870 -0.246 0.000 1.013 136 L CA -0.463 54.240 54.840 -0.227 0.000 0.816 136 L CB 1.792 43.672 42.059 -0.297 0.000 1.236 136 L HN 0.494 nan 8.230 nan 0.000 0.419 137 T N 2.737 117.091 114.554 -0.334 0.000 2.772 137 T HA 0.558 4.909 4.350 0.000 0.000 0.288 137 T C -0.519 173.989 174.700 -0.319 0.000 0.994 137 T CA -0.270 61.719 62.100 -0.185 0.000 0.951 137 T CB 0.360 69.162 68.868 -0.111 0.000 0.933 137 T HN 0.090 nan 8.240 nan 0.000 0.447 138 F N 2.692 122.673 119.950 0.052 0.000 2.422 138 F HA 0.674 5.201 4.527 0.000 0.000 0.333 138 F C 0.454 176.271 175.800 0.030 0.000 1.095 138 F CA -0.870 57.133 58.000 0.005 0.000 1.038 138 F CB 1.514 40.520 39.000 0.010 0.000 1.156 138 F HN 0.345 nan 8.300 nan 0.000 0.483 139 V N -0.248 119.733 119.914 0.111 0.000 3.078 139 V HA 0.983 5.103 4.120 0.000 0.000 0.311 139 V C -0.681 175.438 176.094 0.043 0.000 1.138 139 V CA -0.708 61.645 62.300 0.088 0.000 1.007 139 V CB 1.469 33.331 31.823 0.065 0.000 1.045 139 V HN 1.013 nan 8.190 nan 0.000 0.432 140 S N 0.820 116.575 115.700 0.091 0.000 2.683 140 S HA 0.557 5.027 4.470 0.000 0.000 0.264 140 S C -1.487 173.167 174.600 0.090 0.000 1.066 140 S CA -0.239 58.012 58.200 0.085 0.000 0.846 140 S CB 1.218 64.447 63.200 0.049 0.000 1.114 140 S HN 1.764 nan 8.310 nan 0.000 0.476 141 V N 2.016 121.978 119.914 0.080 0.000 2.250 141 V HA 0.407 4.527 4.120 0.000 0.000 0.268 141 V C -0.135 175.997 176.094 0.064 0.000 1.043 141 V CA -0.330 62.013 62.300 0.073 0.000 0.814 141 V CB 0.046 31.911 31.823 0.070 0.000 1.072 141 V HN 0.935 nan 8.190 nan 0.000 0.451 142 D N 2.643 123.080 120.400 0.062 0.000 2.488 142 D HA -0.025 4.615 4.640 0.000 0.000 0.238 142 D C 1.463 177.788 176.300 0.042 0.000 1.138 142 D CA 0.090 54.117 54.000 0.045 0.000 0.873 142 D CB 0.948 41.772 40.800 0.039 0.000 1.183 142 D HN 0.769 nan 8.370 nan 0.000 0.458 143 E N 3.936 124.159 120.200 0.038 0.000 2.482 143 E HA -0.125 4.226 4.350 0.000 0.000 0.200 143 E C 1.534 178.144 176.600 0.017 0.000 1.147 143 E CA 0.029 56.448 56.400 0.031 0.000 0.912 143 E CB -0.446 29.274 29.700 0.033 0.000 0.938 143 E HN 0.614 nan 8.360 nan 0.000 0.519 144 L N 0.570 121.811 121.223 0.030 0.000 2.543 144 L HA -0.378 3.962 4.340 0.000 0.000 0.216 144 L C 1.418 178.323 176.870 0.058 0.000 1.098 144 L CA 1.443 56.313 54.840 0.050 0.000 0.805 144 L CB -1.762 40.343 42.059 0.077 0.000 0.883 144 L HN 0.667 nan 8.230 nan 0.000 0.445 145 G N -1.648 107.185 108.800 0.055 0.000 2.632 145 G HA2 -0.225 3.735 3.960 0.000 0.000 0.224 145 G HA3 -0.225 3.735 3.960 0.000 0.000 0.224 145 G C -2.560 172.383 174.900 0.071 0.000 1.341 145 G CA -0.567 44.566 45.100 0.056 0.000 0.880 145 G HN 0.102 nan 8.290 nan 0.000 0.566 146 P HA 0.345 nan 4.420 nan 0.000 0.260 146 P C -0.359 176.997 177.300 0.093 0.000 1.172 146 P CA 0.792 63.933 63.100 0.070 0.000 0.760 146 P CB 0.728 32.457 31.700 0.048 0.000 0.773 147 S N 2.956 118.731 115.700 0.125 0.000 2.547 147 S HA 0.640 5.110 4.470 0.000 0.000 0.281 147 S C -0.512 174.203 174.600 0.192 0.000 1.118 147 S CA -0.517 57.803 58.200 0.199 0.000 0.947 147 S CB 0.959 64.367 63.200 0.347 0.000 1.053 147 S HN 0.231 nan 8.310 nan 0.000 0.482 148 I N 2.995 123.620 120.570 0.092 0.000 2.468 148 I HA 0.418 4.588 4.170 0.000 0.000 0.285 148 I C -1.736 174.348 176.117 -0.055 0.000 1.039 148 I CA -0.539 60.817 61.300 0.093 0.000 1.074 148 I CB 1.445 39.479 38.000 0.058 0.000 1.228 148 I HN 0.584 nan 8.210 nan 0.000 0.436 149 Y N 4.943 125.412 120.300 0.280 0.000 2.373 149 Y HA 0.475 5.025 4.550 0.000 0.000 0.336 149 Y C -0.234 175.913 175.900 0.413 0.000 0.979 149 Y CA -0.729 57.586 58.100 0.358 0.000 1.080 149 Y CB 2.331 40.970 38.460 0.298 0.000 1.190 149 Y HN 0.405 nan 8.280 nan 0.000 0.446 150 K N 1.973 122.698 120.400 0.542 0.000 2.316 150 K HA 0.704 5.024 4.320 0.000 0.000 0.251 150 K C -0.950 175.919 176.600 0.448 0.000 0.934 150 K CA -0.585 55.947 56.287 0.407 0.000 0.802 150 K CB 1.414 34.051 32.500 0.229 0.000 1.171 150 K HN 0.722 nan 8.250 nan 0.000 0.426 151 T N 0.034 114.797 114.554 0.349 0.000 2.876 151 T HA 0.511 4.861 4.350 0.000 0.000 0.289 151 T C -0.782 174.036 174.700 0.196 0.000 1.014 151 T CA -0.889 61.398 62.100 0.312 0.000 0.986 151 T CB 1.459 70.483 68.868 0.261 0.000 1.021 151 T HN 0.639 nan 8.240 nan 0.000 0.458 152 D N 1.087 121.601 120.400 0.190 0.000 2.553 152 D HA 0.515 5.156 4.640 0.000 0.000 0.249 152 D C -2.325 173.899 176.300 -0.127 0.000 1.062 152 D CA -2.410 51.573 54.000 -0.028 0.000 1.085 152 D CB 0.415 41.242 40.800 0.045 0.000 1.350 152 D HN 0.218 nan 8.370 nan 0.000 0.575 153 P HA 0.046 nan 4.420 nan 0.000 0.231 153 P C 0.609 177.900 177.300 -0.015 0.000 1.158 153 P CA 1.167 64.118 63.100 -0.248 0.000 0.763 153 P CB 0.065 31.518 31.700 -0.411 0.000 0.805 154 A N -1.020 121.877 122.820 0.129 0.000 2.195 154 A HA 0.465 4.785 4.320 0.000 0.000 0.210 154 A C 1.723 179.414 177.584 0.178 0.000 1.165 154 A CA 0.791 52.974 52.037 0.242 0.000 0.806 154 A CB -0.869 18.364 19.000 0.388 0.000 0.847 154 A HN 0.230 nan 8.150 nan 0.000 0.482 155 G N -2.212 106.682 108.800 0.157 0.000 2.157 155 G HA2 -0.298 3.662 3.960 0.000 0.000 0.239 155 G HA3 -0.298 3.662 3.960 0.000 0.000 0.239 155 G C 0.029 175.062 174.900 0.223 0.000 0.982 155 G CA 0.277 45.448 45.100 0.118 0.000 0.650 155 G HN 0.908 nan 8.290 nan 0.000 0.527 156 Y N 0.970 121.376 120.300 0.176 0.000 2.307 156 Y HA 0.640 5.190 4.550 0.000 0.000 0.324 156 Y C 0.031 176.122 175.900 0.318 0.000 1.238 156 Y CA -0.604 57.626 58.100 0.218 0.000 1.280 156 Y CB 0.746 39.320 38.460 0.191 0.000 1.248 156 Y HN 0.871 nan 8.280 nan 0.000 0.508 157 Y N 3.629 123.552 120.300 -0.628 0.000 2.604 157 Y HA 0.651 5.201 4.550 0.000 0.000 0.331 157 Y C -2.315 173.280 175.900 -0.508 0.000 1.158 157 Y CA -1.394 56.515 58.100 -0.318 0.000 1.056 157 Y CB 0.619 39.056 38.460 -0.038 0.000 1.330 157 Y HN 0.743 nan 8.280 nan 0.000 0.457 158 V N 1.498 121.157 119.914 -0.424 0.000 3.282 158 V HA 0.897 5.017 4.120 0.000 0.000 0.295 158 V C -0.541 175.297 176.094 -0.426 0.000 1.451 158 V CA -0.191 61.764 62.300 -0.576 0.000 1.062 158 V CB 2.138 33.605 31.823 -0.593 0.000 1.128 158 V HN 1.531 nan 8.190 nan 0.000 0.456 159 G N 1.318 109.739 108.800 -0.632 0.000 2.425 159 G HA2 0.643 4.603 3.960 0.000 0.000 0.302 159 G HA3 0.643 4.603 3.960 0.000 0.000 0.302 159 G C -1.784 172.688 174.900 -0.714 0.000 1.159 159 G CA -0.192 44.301 45.100 -1.011 0.000 0.865 159 G HN 0.615 nan 8.290 nan 0.000 0.515 160 Y N -0.655 119.425 120.300 -0.366 0.000 2.570 160 Y HA 0.387 4.937 4.550 0.000 0.000 0.345 160 Y C 1.349 177.170 175.900 -0.132 0.000 1.014 160 Y CA -0.985 57.012 58.100 -0.171 0.000 1.063 160 Y CB 2.654 41.055 38.460 -0.098 0.000 1.272 160 Y HN 0.495 nan 8.280 nan 0.000 0.477 161 K N 1.190 121.647 120.400 0.095 0.000 2.186 161 K HA 0.470 4.790 4.320 0.000 0.000 0.202 161 K C -0.017 176.610 176.600 0.045 0.000 1.052 161 K CA 0.967 57.277 56.287 0.040 0.000 0.965 161 K CB 0.362 32.882 32.500 0.034 0.000 0.746 161 K HN 0.596 nan 8.250 nan 0.000 0.457 162 A N 0.206 123.079 122.820 0.088 0.000 2.586 162 A HA 0.565 4.885 4.320 0.000 0.000 0.291 162 A C -1.123 176.470 177.584 0.014 0.000 1.062 162 A CA -0.548 51.510 52.037 0.035 0.000 0.666 162 A CB 1.908 20.917 19.000 0.016 0.000 1.281 162 A HN -0.061 nan 8.150 nan 0.000 0.421 163 T N -1.221 113.278 114.554 -0.092 0.000 2.786 163 T HA 0.801 5.151 4.350 0.000 0.000 0.316 163 T C -1.437 173.172 174.700 -0.153 0.000 1.503 163 T CA 0.459 62.417 62.100 -0.236 0.000 1.019 163 T CB 1.420 69.840 68.868 -0.747 0.000 1.415 163 T HN 2.443 nan 8.240 nan 0.000 0.496 164 A N 1.292 124.028 122.820 -0.140 0.000 2.556 164 A HA 0.901 5.221 4.320 0.000 0.000 0.294 164 A C -0.883 176.657 177.584 -0.074 0.000 1.091 164 A CA -0.611 51.381 52.037 -0.075 0.000 0.704 164 A CB 2.056 21.042 19.000 -0.023 0.000 1.300 164 A HN 0.833 nan 8.150 nan 0.000 0.406 165 T N -0.210 114.315 114.554 -0.049 0.000 3.041 165 T HA 0.790 5.141 4.350 0.000 0.000 0.321 165 T C -0.070 174.617 174.700 -0.022 0.000 1.184 165 T CA 0.236 62.317 62.100 -0.032 0.000 1.050 165 T CB 1.641 70.484 68.868 -0.043 0.000 1.159 165 T HN 2.510 nan 8.240 nan 0.000 0.469 166 G N 2.948 111.746 108.800 -0.003 0.000 2.334 166 G HA2 0.148 4.108 3.960 0.000 0.000 0.315 166 G HA3 0.148 4.108 3.960 0.000 0.000 0.315 166 G C -2.679 172.227 174.900 0.009 0.000 1.284 166 G CA -0.634 44.462 45.100 -0.007 0.000 0.985 166 G HN 0.488 nan 8.290 nan 0.000 0.504 167 P HA 0.011 nan 4.420 nan 0.000 0.215 167 P C 1.038 178.348 177.300 0.017 0.000 1.153 167 P CA 1.600 64.708 63.100 0.014 0.000 0.853 167 P CB 0.039 31.744 31.700 0.008 0.000 0.788 168 K N -0.287 120.122 120.400 0.016 0.000 2.814 168 K HA 0.088 4.408 4.320 0.000 0.000 0.213 168 K C 1.550 178.163 176.600 0.022 0.000 1.113 168 K CA -0.199 56.100 56.287 0.021 0.000 1.145 168 K CB 0.050 32.565 32.500 0.025 0.000 0.948 168 K HN 0.059 nan 8.250 nan 0.000 0.464 169 Q N 1.443 121.254 119.800 0.019 0.000 2.096 169 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 169 Q C 1.801 177.815 176.000 0.022 0.000 0.982 169 Q CA 1.887 57.700 55.803 0.016 0.000 0.850 169 Q CB 0.256 29.003 28.738 0.016 0.000 0.901 169 Q HN 0.335 nan 8.270 nan 0.000 0.422 170 Q N 0.741 120.555 119.800 0.024 0.000 2.084 170 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 170 Q C 1.701 177.720 176.000 0.031 0.000 0.978 170 Q CA 2.247 58.066 55.803 0.027 0.000 0.844 170 Q CB -0.083 28.668 28.738 0.022 0.000 0.898 170 Q HN 0.434 nan 8.270 nan 0.000 0.426 171 E N -0.164 120.053 120.200 0.029 0.000 2.051 171 E HA -0.126 4.224 4.350 0.000 0.000 0.192 171 E C 1.936 178.562 176.600 0.043 0.000 0.991 171 E CA 1.557 57.976 56.400 0.033 0.000 0.799 171 E CB -0.251 29.465 29.700 0.027 0.000 0.748 171 E HN 0.462 nan 8.360 nan 0.000 0.449 172 I N 0.541 121.137 120.570 0.044 0.000 2.226 172 I HA -0.269 3.901 4.170 0.000 0.000 0.245 172 I C 2.124 178.275 176.117 0.058 0.000 1.100 172 I CA 1.254 62.586 61.300 0.054 0.000 1.374 172 I CB -0.594 37.432 38.000 0.044 0.000 1.057 172 I HN 0.112 nan 8.210 nan 0.000 0.413 173 T N 0.500 115.081 114.554 0.046 0.000 2.652 173 T HA -0.187 4.163 4.350 0.000 0.000 0.267 173 T C 2.006 176.745 174.700 0.066 0.000 1.039 173 T CA 2.374 64.504 62.100 0.051 0.000 1.153 173 T CB -0.586 68.308 68.868 0.043 0.000 0.863 173 T HN 0.560 nan 8.240 nan 0.000 0.428 174 T N 1.512 116.102 114.554 0.060 0.000 2.788 174 T HA -0.147 4.203 4.350 0.000 0.000 0.268 174 T C 1.906 176.657 174.700 0.085 0.000 1.044 174 T CA 1.250 63.389 62.100 0.064 0.000 1.139 174 T CB -0.502 68.396 68.868 0.050 0.000 0.867 174 T HN 0.295 nan 8.240 nan 0.000 0.454 175 N N 1.878 120.633 118.700 0.093 0.000 2.043 175 N HA -0.075 4.665 4.740 0.000 0.000 0.193 175 N C 1.944 177.562 175.510 0.180 0.000 1.037 175 N CA 1.493 54.622 53.050 0.132 0.000 0.851 175 N CB -0.483 38.082 38.487 0.131 0.000 1.027 175 N HN 0.466 nan 8.380 nan 0.000 0.422 176 L N 0.942 122.251 121.223 0.144 0.000 2.046 176 L HA -0.122 4.218 4.340 0.000 0.000 0.208 176 L C 2.461 179.429 176.870 0.163 0.000 1.077 176 L CA 1.187 56.109 54.840 0.137 0.000 0.747 176 L CB -0.475 41.638 42.059 0.090 0.000 0.896 176 L HN 0.234 nan 8.230 nan 0.000 0.432 177 E N 0.315 120.590 120.200 0.125 0.000 2.058 177 E HA -0.239 4.111 4.350 0.000 0.000 0.194 177 E C 1.928 178.597 176.600 0.115 0.000 0.997 177 E CA 1.675 58.140 56.400 0.108 0.000 0.801 177 E CB -0.225 29.524 29.700 0.081 0.000 0.746 177 E HN 0.573 nan 8.360 nan 0.000 0.450 178 N N -0.109 118.665 118.700 0.123 0.000 2.120 178 N HA -0.150 4.590 4.740 0.000 0.000 0.188 178 N C 1.240 176.830 175.510 0.133 0.000 1.024 178 N CA 0.282 53.399 53.050 0.111 0.000 0.852 178 N CB -0.187 38.365 38.487 0.108 0.000 1.003 178 N HN 0.201 nan 8.380 nan 0.000 0.424 187 E N 2.282 122.142 120.200 -0.565 0.000 2.085 187 E HA -0.152 4.198 4.350 0.000 0.000 0.194 187 E C 2.012 178.551 176.600 -0.102 0.000 0.994 187 E CA 2.123 58.224 56.400 -0.497 0.000 0.801 187 E CB -0.114 29.169 29.700 -0.695 0.000 0.743 187 E HN -0.074 nan 8.360 nan 0.000 0.453 188 K N 0.193 120.547 120.400 -0.077 0.000 2.148 188 K HA -0.015 4.305 4.320 0.000 0.000 0.204 188 K C 2.097 178.764 176.600 0.110 0.000 1.050 188 K CA 0.563 56.864 56.287 0.023 0.000 0.942 188 K CB -0.359 32.150 32.500 0.014 0.000 0.724 188 K HN 0.084 nan 8.250 nan 0.000 0.446 189 V N 0.966 120.949 119.914 0.115 0.000 2.427 189 V HA -0.166 3.954 4.120 0.000 0.000 0.248 189 V C 2.408 178.621 176.094 0.198 0.000 1.051 189 V CA 1.146 63.525 62.300 0.132 0.000 1.048 189 V CB -0.328 31.555 31.823 0.100 0.000 0.666 189 V HN -0.054 nan 8.190 nan 0.000 0.456 190 V N -0.075 119.967 119.914 0.214 0.000 2.407 190 V HA -0.252 3.869 4.120 0.000 0.000 0.248 190 V C 2.372 178.571 176.094 0.175 0.000 1.055 190 V CA 1.946 64.371 62.300 0.208 0.000 1.049 190 V CB -0.617 31.371 31.823 0.275 0.000 0.662 190 V HN 0.612 nan 8.190 nan 0.000 0.455 191 E N -0.563 119.732 120.200 0.158 0.000 2.072 191 E HA -0.204 4.146 4.350 0.000 0.000 0.191 191 E C 2.011 178.711 176.600 0.167 0.000 0.985 191 E CA 1.393 57.871 56.400 0.130 0.000 0.801 191 E CB -0.218 29.537 29.700 0.092 0.000 0.750 191 E HN 0.622 nan 8.360 nan 0.000 0.452 192 F N 1.717 121.710 119.950 0.073 0.000 2.102 192 F HA -0.200 4.327 4.527 0.000 0.000 0.298 192 F C 2.138 178.008 175.800 0.116 0.000 1.105 192 F CA 1.481 59.541 58.000 0.100 0.000 1.239 192 F CB -0.530 38.478 39.000 0.013 0.000 0.991 192 F HN -0.044 nan 8.300 nan 0.000 0.474 193 A N 1.197 124.260 122.820 0.406 0.000 1.859 193 A HA -0.212 4.108 4.320 0.000 0.000 0.217 193 A C 2.355 180.009 177.584 0.117 0.000 1.198 193 A CA 2.365 54.557 52.037 0.257 0.000 0.629 193 A CB -1.412 17.699 19.000 0.186 0.000 0.830 193 A HN 0.514 nan 8.150 nan 0.000 0.446 194 I N -0.693 119.936 120.570 0.098 0.000 2.286 194 I HA -0.229 3.941 4.170 0.000 0.000 0.248 194 I C 2.607 178.776 176.117 0.086 0.000 1.115 194 I CA 1.695 63.043 61.300 0.080 0.000 1.392 194 I CB -0.785 37.262 38.000 0.079 0.000 1.065 194 I HN 0.286 nan 8.210 nan 0.000 0.418 195 T N -0.549 114.020 114.554 0.024 0.000 2.652 195 T HA -0.220 4.130 4.350 0.000 0.000 0.267 195 T C 1.822 176.428 174.700 -0.155 0.000 1.039 195 T CA 1.422 63.479 62.100 -0.072 0.000 1.153 195 T CB -0.416 68.369 68.868 -0.139 0.000 0.863 195 T HN 0.414 nan 8.240 nan 0.000 0.428 196 H N -0.135 118.780 119.070 -0.258 0.000 2.495 196 H HA 0.087 4.643 4.556 0.000 0.000 0.287 196 H C 2.238 177.530 175.328 -0.059 0.000 1.033 196 H CA 1.182 57.099 56.048 -0.219 0.000 1.307 196 H CB -0.127 29.413 29.762 -0.370 0.000 1.401 196 H HN 0.314 nan 8.280 nan 0.000 0.555 197 M N 0.596 120.260 119.600 0.107 0.000 2.175 197 M HA -0.074 4.406 4.480 0.000 0.000 0.264 197 M C 1.877 178.303 176.300 0.210 0.000 1.063 197 M CA 1.324 56.721 55.300 0.161 0.000 1.119 197 M CB -0.079 32.619 32.600 0.163 0.000 1.377 197 M HN 0.076 nan 8.290 nan 0.000 0.415 198 I N 0.168 120.843 120.570 0.175 0.000 2.233 198 I HA -0.266 3.904 4.170 0.000 0.000 0.243 198 I C 1.740 177.828 176.117 -0.048 0.000 1.093 198 I CA 1.152 62.473 61.300 0.036 0.000 1.380 198 I CB -0.795 37.197 38.000 -0.012 0.000 1.067 198 I HN 0.262 nan 8.210 nan 0.000 0.413 199 D N 1.400 121.754 120.400 -0.078 0.000 2.116 199 D HA -0.202 4.438 4.640 0.000 0.000 0.193 199 D C 2.218 178.489 176.300 -0.048 0.000 0.998 199 D CA 1.808 55.748 54.000 -0.100 0.000 0.836 199 D CB -0.331 40.358 40.800 -0.184 0.000 0.951 199 D HN 0.366 nan 8.370 nan 0.000 0.449 200 A N 0.338 123.152 122.820 -0.010 0.000 1.930 200 A HA -0.045 4.275 4.320 0.000 0.000 0.217 200 A C 2.270 179.864 177.584 0.016 0.000 1.175 200 A CA 0.808 52.856 52.037 0.018 0.000 0.627 200 A CB -0.532 18.498 19.000 0.051 0.000 0.815 200 A HN 0.222 nan 8.150 nan 0.000 0.443 201 L N -1.159 120.079 121.223 0.024 0.000 2.558 201 L HA 0.177 4.517 4.340 0.000 0.000 0.225 201 L C 1.578 178.424 176.870 -0.040 0.000 1.128 201 L CA 0.447 55.297 54.840 0.016 0.000 0.868 201 L CB -0.426 41.679 42.059 0.077 0.000 1.006 201 L HN 0.561 nan 8.230 nan 0.000 0.454 202 G N 1.393 110.155 108.800 -0.064 0.000 2.305 202 G HA2 -0.255 3.705 3.960 0.000 0.000 0.287 202 G HA3 -0.255 3.705 3.960 0.000 0.000 0.287 202 G C 0.107 174.920 174.900 -0.145 0.000 1.036 202 G CA 0.657 45.703 45.100 -0.090 0.000 0.887 202 G HN 0.334 nan 8.290 nan 0.000 0.505 203 T N -0.815 113.594 114.554 -0.242 0.000 2.903 203 T HA 0.567 4.917 4.350 0.000 0.000 0.299 203 T C -0.493 173.817 174.700 -0.651 0.000 1.093 203 T CA -0.608 61.252 62.100 -0.399 0.000 1.002 203 T CB 2.382 70.990 68.868 -0.433 0.000 1.127 203 T HN 0.249 nan 8.240 nan 0.000 0.488 204 E N 0.775 120.652 120.200 -0.539 0.000 2.283 204 E HA 0.668 5.018 4.350 0.000 0.000 0.271 204 E C -1.452 174.790 176.600 -0.596 0.000 1.031 204 E CA -0.432 55.696 56.400 -0.454 0.000 0.868 204 E CB 0.637 30.215 29.700 -0.205 0.000 1.094 204 E HN 0.444 nan 8.360 nan 0.000 0.401 205 F N 1.039 120.984 119.950 -0.009 0.000 2.551 205 F HA 0.384 4.911 4.527 0.000 0.000 0.316 205 F C 0.490 176.290 175.800 0.000 0.000 1.089 205 F CA -0.943 57.055 58.000 -0.003 0.000 0.915 205 F CB 1.895 40.894 39.000 -0.001 0.000 1.186 205 F HN 0.449 nan 8.300 nan 0.000 0.456 206 S N 1.220 117.048 115.700 0.212 0.000 2.738 206 S HA 0.305 4.775 4.470 0.000 0.000 0.284 206 S C 0.884 175.548 174.600 0.107 0.000 1.146 206 S CA -0.704 57.566 58.200 0.117 0.000 0.997 206 S CB 1.325 64.572 63.200 0.079 0.000 1.081 206 S HN 0.816 nan 8.310 nan 0.000 0.553 207 K N 0.173 120.614 120.400 0.067 0.000 2.442 207 K HA 0.032 4.352 4.320 0.000 0.000 0.198 207 K C 0.310 176.930 176.600 0.034 0.000 1.042 207 K CA 0.964 57.280 56.287 0.048 0.000 0.958 207 K CB -0.468 32.056 32.500 0.038 0.000 0.766 207 K HN 0.435 nan 8.250 nan 0.000 0.474 208 N N 1.018 119.743 118.700 0.041 0.000 2.230 208 N HA 0.009 4.749 4.740 0.000 0.000 0.202 208 N C -0.183 175.346 175.510 0.032 0.000 1.119 208 N CA 0.257 53.325 53.050 0.029 0.000 0.851 208 N CB 0.785 39.290 38.487 0.029 0.000 0.990 208 N HN 0.248 nan 8.380 nan 0.000 0.497 209 D N 0.027 120.456 120.400 0.048 0.000 2.379 209 D HA 0.203 4.843 4.640 0.000 0.000 0.208 209 D C 0.627 176.872 176.300 -0.092 0.000 1.065 209 D CA 0.239 54.274 54.000 0.058 0.000 0.848 209 D CB 1.334 42.283 40.800 0.249 0.000 0.949 209 D HN 0.174 nan 8.370 nan 0.000 0.509 210 L N -0.081 121.069 121.223 -0.122 0.000 2.256 210 L HA 0.544 4.884 4.340 0.000 0.000 0.261 210 L C -0.312 176.497 176.870 -0.102 0.000 1.022 210 L CA -0.837 53.882 54.840 -0.202 0.000 0.828 210 L CB 2.471 44.382 42.059 -0.246 0.000 1.374 210 L HN -0.248 nan 8.230 nan 0.000 0.436 211 E N 0.351 120.490 120.200 -0.102 0.000 2.311 211 E HA 0.525 4.875 4.350 0.000 0.000 0.281 211 E C -2.086 174.480 176.600 -0.057 0.000 0.905 211 E CA -0.449 55.916 56.400 -0.059 0.000 0.778 211 E CB 2.426 32.101 29.700 -0.043 0.000 1.240 211 E HN 0.270 nan 8.360 nan 0.000 0.410 212 V N 2.517 122.405 119.914 -0.044 0.000 2.656 212 V HA 0.828 4.949 4.120 0.000 0.000 0.307 212 V C 0.239 176.269 176.094 -0.107 0.000 1.051 212 V CA -0.494 61.776 62.300 -0.050 0.000 0.893 212 V CB 1.887 33.703 31.823 -0.012 0.000 0.999 212 V HN 0.716 nan 8.190 nan 0.000 0.426 213 G N 2.361 111.083 108.800 -0.131 0.000 2.566 213 G HA2 0.688 4.648 3.960 0.000 0.000 0.311 213 G HA3 0.688 4.648 3.960 0.000 0.000 0.311 213 G C -1.475 173.155 174.900 -0.450 0.000 1.322 213 G CA -0.552 44.362 45.100 -0.310 0.000 0.969 213 G HN 0.567 nan 8.290 nan 0.000 0.490 214 V N 0.643 119.926 119.914 -1.051 0.000 2.735 214 V HA 0.827 4.947 4.120 0.000 0.000 0.310 214 V C 0.097 175.559 176.094 -1.052 0.000 1.061 214 V CA -0.843 60.854 62.300 -1.005 0.000 0.913 214 V CB 1.787 32.756 31.823 -1.423 0.000 1.005 214 V HN 1.161 nan 8.190 nan 0.000 0.428 215 A N 2.770 125.356 122.820 -0.390 0.000 2.330 215 A HA 0.929 5.250 4.320 0.000 0.000 0.313 215 A C -0.065 177.466 177.584 -0.089 0.000 1.124 215 A CA -0.230 51.748 52.037 -0.098 0.000 0.774 215 A CB 1.462 20.566 19.000 0.174 0.000 1.198 215 A HN 1.038 nan 8.150 nan 0.000 0.465 216 T N -0.899 113.639 114.554 -0.025 0.000 2.887 216 T HA 0.614 4.964 4.350 0.000 0.000 0.292 216 T C -0.237 174.514 174.700 0.085 0.000 1.087 216 T CA -0.958 61.174 62.100 0.053 0.000 1.009 216 T CB 0.958 69.887 68.868 0.102 0.000 1.203 216 T HN 0.596 nan 8.240 nan 0.000 0.518 217 K N 1.923 122.376 120.400 0.089 0.000 2.440 217 K HA 0.147 4.467 4.320 0.000 0.000 0.275 217 K C -0.059 176.593 176.600 0.087 0.000 1.082 217 K CA 1.004 57.340 56.287 0.082 0.000 1.135 217 K CB -1.281 31.264 32.500 0.076 0.000 0.864 217 K HN 0.725 nan 8.250 nan 0.000 0.479 221 F N 5.642 125.620 119.950 0.046 0.000 2.529 221 F HA 0.725 5.252 4.527 0.000 0.000 0.320 221 F C -1.578 174.212 175.800 -0.017 0.000 1.118 221 F CA -0.515 57.425 58.000 -0.101 0.000 0.915 221 F CB 0.958 39.912 39.000 -0.076 0.000 1.161 221 F HN 0.446 nan 8.300 nan 0.000 0.445 222 F N 1.694 121.025 119.950 -1.030 0.000 2.662 222 F HA 0.799 5.326 4.527 0.000 0.000 0.312 222 F C -0.990 174.286 175.800 -0.873 0.000 1.113 222 F CA -0.961 56.603 58.000 -0.727 0.000 0.951 222 F CB 1.185 39.934 39.000 -0.418 0.000 1.344 222 F HN 0.511 nan 8.300 nan 0.000 0.462 223 T N 0.078 114.472 114.554 -0.267 0.000 2.888 223 T HA 0.736 5.086 4.350 0.000 0.000 0.284 223 T C -0.561 174.131 174.700 -0.013 0.000 1.017 223 T CA -0.822 61.150 62.100 -0.213 0.000 1.022 223 T CB 1.444 70.246 68.868 -0.110 0.000 1.013 223 T HN 0.792 nan 8.240 nan 0.000 0.465 224 L N 2.498 123.712 121.223 -0.015 0.000 2.439 224 L HA 0.505 4.845 4.340 0.000 0.000 0.261 224 L C 1.176 178.067 176.870 0.034 0.000 1.153 224 L CA -0.937 53.939 54.840 0.060 0.000 0.808 224 L CB 1.214 43.333 42.059 0.099 0.000 1.126 224 L HN 0.989 nan 8.230 nan 0.000 0.460 225 S N 0.482 116.210 115.700 0.046 0.000 2.693 225 S HA 0.445 4.915 4.470 0.000 0.000 0.276 225 S C 0.965 175.583 174.600 0.031 0.000 1.192 225 S CA -0.208 58.008 58.200 0.027 0.000 0.994 225 S CB 1.618 64.832 63.200 0.023 0.000 1.012 225 S HN 0.688 nan 8.310 nan 0.000 0.550 226 A N 0.871 123.704 122.820 0.021 0.000 1.917 226 A HA -0.130 4.190 4.320 0.000 0.000 0.219 226 A C 2.117 179.720 177.584 0.031 0.000 1.182 226 A CA 1.670 53.720 52.037 0.022 0.000 0.633 226 A CB -0.967 18.043 19.000 0.017 0.000 0.819 226 A HN 0.843 nan 8.150 nan 0.000 0.448 227 E N 0.255 120.473 120.200 0.031 0.000 2.106 227 E HA -0.136 4.214 4.350 0.000 0.000 0.192 227 E C 1.782 178.410 176.600 0.048 0.000 0.984 227 E CA 1.238 57.659 56.400 0.034 0.000 0.806 227 E CB -0.670 29.045 29.700 0.026 0.000 0.750 227 E HN 0.820 nan 8.360 nan 0.000 0.458 228 N N 0.493 119.232 118.700 0.065 0.000 2.166 228 N HA -0.099 4.641 4.740 0.000 0.000 0.186 228 N C 2.057 177.630 175.510 0.105 0.000 1.019 228 N CA 0.770 53.882 53.050 0.105 0.000 0.856 228 N CB -0.093 38.487 38.487 0.155 0.000 0.993 228 N HN 0.117 nan 8.380 nan 0.000 0.426 229 I N 0.940 121.561 120.570 0.084 0.000 2.233 229 I HA -0.203 3.967 4.170 0.000 0.000 0.243 229 I C 2.581 178.733 176.117 0.059 0.000 1.093 229 I CA 0.920 62.264 61.300 0.073 0.000 1.380 229 I CB -0.172 37.856 38.000 0.047 0.000 1.067 229 I HN 0.088 nan 8.210 nan 0.000 0.413 230 E N 1.616 121.845 120.200 0.048 0.000 2.097 230 E HA -0.326 4.024 4.350 0.000 0.000 0.196 230 E C 1.985 178.608 176.600 0.037 0.000 1.000 230 E CA 1.930 58.355 56.400 0.041 0.000 0.804 230 E CB -0.246 29.474 29.700 0.033 0.000 0.740 230 E HN 0.475 nan 8.360 nan 0.000 0.454 231 E N -0.720 119.502 120.200 0.037 0.000 2.153 231 E HA -0.254 4.096 4.350 0.000 0.000 0.194 231 E C 2.045 178.659 176.600 0.024 0.000 0.988 231 E CA 0.942 57.357 56.400 0.026 0.000 0.811 231 E CB -0.016 29.698 29.700 0.024 0.000 0.746 231 E HN 0.032 nan 8.360 nan 0.000 0.466 232 R N -0.094 120.430 120.500 0.041 0.000 2.062 232 R HA -0.034 4.306 4.340 0.000 0.000 0.229 232 R C 2.213 178.540 176.300 0.044 0.000 1.128 232 R CA 0.736 56.862 56.100 0.044 0.000 0.960 232 R CB -0.582 29.762 30.300 0.074 0.000 0.855 232 R HN 0.180 nan 8.270 nan 0.000 0.432 233 L N -0.264 120.990 121.223 0.051 0.000 2.079 233 L HA -0.136 4.204 4.340 0.000 0.000 0.210 233 L C 2.172 179.064 176.870 0.037 0.000 1.081 233 L CA 1.380 56.253 54.840 0.055 0.000 0.752 233 L CB -0.775 41.322 42.059 0.064 0.000 0.896 233 L HN 0.005 nan 8.230 nan 0.000 0.433 234 V N -0.514 119.417 119.914 0.028 0.000 2.261 234 V HA -0.310 3.810 4.120 0.000 0.000 0.246 234 V C 2.692 178.793 176.094 0.013 0.000 1.047 234 V CA 1.621 63.931 62.300 0.018 0.000 1.015 234 V CB -1.048 30.783 31.823 0.013 0.000 0.642 234 V HN 0.508 nan 8.190 nan 0.000 0.446 235 A N 0.978 123.805 122.820 0.011 0.000 1.873 235 A HA -0.262 4.058 4.320 0.000 0.000 0.218 235 A C 2.111 179.702 177.584 0.011 0.000 1.193 235 A CA 2.515 54.555 52.037 0.006 0.000 0.629 235 A CB -0.769 18.231 19.000 0.000 0.000 0.826 235 A HN 0.736 nan 8.150 nan 0.000 0.447 236 I N -1.974 118.607 120.570 0.019 0.000 2.454 236 I HA -0.013 4.157 4.170 0.000 0.000 0.254 236 I C 2.286 178.407 176.117 0.007 0.000 1.156 236 I CA 1.577 62.887 61.300 0.017 0.000 1.433 236 I CB -0.748 37.267 38.000 0.025 0.000 1.082 236 I HN 0.161 nan 8.210 nan 0.000 0.432 237 A N 0.846 123.671 122.820 0.009 0.000 1.969 237 A HA -0.089 4.231 4.320 0.000 0.000 0.218 237 A C 1.895 179.479 177.584 -0.001 0.000 1.169 237 A CA 1.268 53.307 52.037 0.003 0.000 0.635 237 A CB -0.771 18.232 19.000 0.006 0.000 0.810 237 A HN 0.647 nan 8.150 nan 0.000 0.445 238 E N -0.724 119.477 120.200 0.001 0.000 2.303 238 E HA 0.084 4.434 4.350 0.000 0.000 0.211 238 E C 0.836 177.436 176.600 0.000 0.000 1.223 238 E CA -0.048 56.352 56.400 0.000 0.000 1.344 238 E CB 0.086 29.786 29.700 0.000 0.000 1.299 238 E HN 0.750 nan 8.360 nan 0.000 0.441 239 Q N -0.252 119.547 119.800 -0.001 0.000 2.286 239 Q HA 0.033 4.373 4.340 0.000 0.000 0.243 239 Q C 0.006 176.002 176.000 -0.007 0.000 0.752 239 Q CA -0.070 55.732 55.803 -0.001 0.000 0.950 239 Q CB 0.864 29.604 28.738 0.002 0.000 1.253 239 Q HN 0.148 nan 8.270 nan 0.000 0.492 240 D N 0.000 120.393 120.400 -0.012 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 240 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683