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 2qex_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.319 177.584 -0.442 0.000 1.274 1 A CA 0.000 51.756 52.037 -0.469 0.000 0.836 1 A CB 0.000 18.496 19.000 -0.839 0.000 0.831 2 T N 0.198 114.366 114.554 -0.644 0.000 2.978 2 T HA 0.462 4.812 4.350 0.000 0.000 0.262 2 T C 0.971 175.610 174.700 -0.101 0.000 1.063 2 T CA 1.566 63.498 62.100 -0.280 0.000 1.140 2 T CB 0.090 68.857 68.868 -0.169 0.000 0.886 2 T HN 1.605 nan 8.240 nan 0.000 0.470 3 G N 0.409 109.186 108.800 -0.038 0.000 2.490 3 G HA2 0.425 4.385 3.960 0.000 0.000 0.308 3 G HA3 0.425 4.385 3.960 0.000 0.000 0.308 3 G C -2.385 172.555 174.900 0.066 0.000 1.286 3 G CA -0.754 44.358 45.100 0.020 0.000 0.825 3 G HN -0.175 nan 8.290 nan 0.000 0.479 4 P HA 0.019 nan 4.420 nan 0.000 0.215 4 P C 1.664 179.007 177.300 0.072 0.000 1.157 4 P CA 0.774 63.906 63.100 0.054 0.000 0.863 4 P CB 0.189 31.909 31.700 0.033 0.000 0.787 5 R N -1.903 118.641 120.500 0.075 0.000 2.316 5 R HA -0.035 4.305 4.340 0.000 0.000 0.202 5 R C 0.445 176.794 176.300 0.081 0.000 1.029 5 R CA -0.081 56.056 56.100 0.063 0.000 1.018 5 R CB -0.551 29.777 30.300 0.047 0.000 0.888 5 R HN 0.175 nan 8.270 nan 0.000 0.471 6 Y N 1.216 121.515 120.300 -0.000 0.000 2.497 6 Y HA 0.004 4.554 4.550 0.000 0.000 0.334 6 Y C -0.208 175.692 175.900 -0.000 0.000 1.199 6 Y CA 0.129 58.229 58.100 0.000 0.000 1.425 6 Y CB 0.590 39.051 38.460 0.001 0.000 1.291 6 Y HN -0.249 nan 8.280 nan 0.000 0.562 7 K N 4.459 124.495 120.400 -0.606 0.000 2.293 7 K HA 0.482 4.802 4.320 0.000 0.000 0.267 7 K C -2.019 174.375 176.600 -0.344 0.000 1.010 7 K CA -0.500 55.569 56.287 -0.363 0.000 0.875 7 K CB 0.707 33.026 32.500 -0.301 0.000 1.106 7 K HN 0.430 nan 8.250 nan 0.000 0.450 8 V N 7.233 127.130 119.914 -0.028 0.000 2.394 8 V HA 0.403 4.523 4.120 0.000 0.000 0.282 8 V C -1.925 174.180 176.094 0.018 0.000 1.031 8 V CA -1.900 60.449 62.300 0.082 0.000 0.881 8 V CB 1.076 32.990 31.823 0.152 0.000 0.982 8 V HN 0.815 nan 8.190 nan 0.000 0.451 9 P HA 0.138 nan 4.420 nan 0.000 0.270 9 P C 0.082 177.394 177.300 0.019 0.000 1.227 9 P CA -0.150 62.958 63.100 0.014 0.000 0.788 9 P CB 0.374 32.099 31.700 0.041 0.000 0.926 10 M N 1.130 120.730 119.600 0.000 0.000 2.252 10 M HA 0.045 4.525 4.480 0.000 0.000 0.333 10 M C 1.991 178.334 176.300 0.073 0.000 1.111 10 M CA 0.356 55.655 55.300 -0.002 0.000 1.140 10 M CB 0.245 32.780 32.600 -0.107 0.000 1.538 10 M HN 0.390 nan 8.290 nan 0.000 0.448 11 R N 1.547 122.089 120.500 0.070 0.000 2.112 11 R HA -0.170 4.171 4.340 0.000 0.000 0.242 11 R C 1.714 178.077 176.300 0.105 0.000 1.137 11 R CA 2.003 58.150 56.100 0.078 0.000 0.944 11 R CB -0.040 30.297 30.300 0.062 0.000 0.857 11 R HN 0.594 nan 8.270 nan 0.000 0.435 12 R N -0.266 120.329 120.500 0.158 0.000 2.357 12 R HA -0.107 4.233 4.340 0.000 0.000 0.202 12 R C 2.005 178.388 176.300 0.137 0.000 1.047 12 R CA 0.685 56.864 56.100 0.132 0.000 1.034 12 R CB -0.085 30.278 30.300 0.104 0.000 0.875 12 R HN 0.085 nan 8.270 nan 0.000 0.473 13 R N 1.135 121.758 120.500 0.204 0.000 2.128 13 R HA 0.065 4.405 4.340 0.000 0.000 0.211 13 R C 1.832 178.190 176.300 0.096 0.000 1.067 13 R CA 1.004 57.206 56.100 0.170 0.000 1.010 13 R CB 0.056 30.481 30.300 0.209 0.000 0.922 13 R HN 0.034 nan 8.270 nan 0.000 0.457 14 R N 0.431 120.983 120.500 0.085 0.000 2.075 14 R HA -0.040 4.300 4.340 0.000 0.000 0.232 14 R C 1.672 178.002 176.300 0.050 0.000 1.126 14 R CA 1.716 57.854 56.100 0.063 0.000 0.963 14 R CB -0.255 30.081 30.300 0.060 0.000 0.858 14 R HN 0.343 nan 8.270 nan 0.000 0.435 15 E N 0.622 120.850 120.200 0.048 0.000 2.516 15 E HA 0.029 4.379 4.350 0.000 0.000 0.199 15 E C 0.385 176.998 176.600 0.022 0.000 1.069 15 E CA 0.375 56.794 56.400 0.032 0.000 0.876 15 E CB 0.149 29.867 29.700 0.029 0.000 0.843 15 E HN 0.374 nan 8.360 nan 0.000 0.530 16 A N 1.353 124.188 122.820 0.026 0.000 2.745 16 A HA -0.305 4.015 4.320 0.000 0.000 0.296 16 A C 1.149 178.729 177.584 -0.007 0.000 1.500 16 A CA 1.312 53.357 52.037 0.014 0.000 0.766 16 A CB -1.722 17.286 19.000 0.013 0.000 1.030 16 A HN 0.394 nan 8.150 nan 0.000 0.489 17 R N -1.380 119.108 120.500 -0.020 0.000 2.287 17 R HA 0.130 4.470 4.340 0.000 0.000 0.197 17 R C -0.101 176.140 176.300 -0.098 0.000 0.900 17 R CA 0.975 57.048 56.100 -0.045 0.000 1.052 17 R CB 0.502 30.783 30.300 -0.032 0.000 1.117 17 R HN 0.468 nan 8.270 nan 0.000 0.568 18 T N 1.059 115.517 114.554 -0.160 0.000 2.812 18 T HA 0.121 4.471 4.350 0.000 0.000 0.282 18 T C -1.159 173.333 174.700 -0.346 0.000 0.990 18 T CA -0.628 61.271 62.100 -0.334 0.000 0.960 18 T CB 2.264 70.742 68.868 -0.649 0.000 0.948 18 T HN -0.096 nan 8.240 nan 0.000 0.438 19 D N 2.153 122.413 120.400 -0.234 0.000 2.468 19 D HA 0.153 4.793 4.640 0.000 0.000 0.218 19 D C 0.400 176.635 176.300 -0.109 0.000 1.155 19 D CA -0.361 53.581 54.000 -0.097 0.000 0.924 19 D CB 0.276 41.060 40.800 -0.026 0.000 1.029 19 D HN 0.561 nan 8.370 nan 0.000 0.515 20 Y N 1.561 121.875 120.300 0.023 0.000 2.333 20 Y HA -0.190 4.360 4.550 0.000 0.000 0.290 20 Y C 2.383 178.238 175.900 -0.075 0.000 1.144 20 Y CA 0.936 59.016 58.100 -0.033 0.000 1.228 20 Y CB 0.125 38.545 38.460 -0.065 0.000 0.985 20 Y HN 0.594 nan 8.280 nan 0.000 0.542 21 H N -0.613 118.539 119.070 0.136 0.000 2.395 21 H HA -0.150 4.406 4.556 0.000 0.000 0.299 21 H C 2.059 177.417 175.328 0.050 0.000 1.070 21 H CA 1.638 57.734 56.048 0.081 0.000 1.356 21 H CB 0.056 29.852 29.762 0.057 0.000 1.401 21 H HN 0.456 nan 8.280 nan 0.000 0.524 22 Q N 0.937 120.818 119.800 0.134 0.000 2.187 22 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 22 Q C 2.422 178.445 176.000 0.038 0.000 0.957 22 Q CA 0.528 56.374 55.803 0.071 0.000 0.857 22 Q CB 0.285 29.049 28.738 0.044 0.000 0.929 22 Q HN 0.239 nan 8.270 nan 0.000 0.453 23 R N 0.120 120.630 120.500 0.018 0.000 2.081 23 R HA -0.185 4.155 4.340 0.000 0.000 0.235 23 R C 2.287 178.603 176.300 0.027 0.000 1.131 23 R CA 1.413 57.514 56.100 0.002 0.000 0.960 23 R CB -0.337 29.944 30.300 -0.031 0.000 0.856 23 R HN 0.336 nan 8.270 nan 0.000 0.436 24 L N 1.137 122.384 121.223 0.039 0.000 1.994 24 L HA -0.129 4.211 4.340 0.000 0.000 0.208 24 L C 2.209 179.094 176.870 0.025 0.000 1.071 24 L CA 1.856 56.712 54.840 0.027 0.000 0.745 24 L CB -0.542 41.518 42.059 0.002 0.000 0.892 24 L HN 0.075 nan 8.230 nan 0.000 0.431 25 R N -1.240 119.281 120.500 0.035 0.000 2.127 25 R HA -0.164 4.176 4.340 0.000 0.000 0.238 25 R C 2.083 178.398 176.300 0.024 0.000 1.134 25 R CA 1.344 57.464 56.100 0.033 0.000 0.975 25 R CB -0.380 29.947 30.300 0.045 0.000 0.865 25 R HN 0.296 nan 8.270 nan 0.000 0.447 26 L N 0.232 121.469 121.223 0.022 0.000 2.044 26 L HA -0.080 4.260 4.340 0.000 0.000 0.205 26 L C 1.865 178.742 176.870 0.013 0.000 1.075 26 L CA 1.610 56.460 54.840 0.016 0.000 0.747 26 L CB -0.559 41.507 42.059 0.012 0.000 0.903 26 L HN 0.197 nan 8.230 nan 0.000 0.435 27 L N -0.989 120.242 121.223 0.014 0.000 2.265 27 L HA -0.214 4.127 4.340 0.000 0.000 0.215 27 L C 2.298 179.173 176.870 0.010 0.000 1.117 27 L CA 0.811 55.658 54.840 0.012 0.000 0.782 27 L CB -0.533 41.535 42.059 0.015 0.000 0.914 27 L HN 0.266 nan 8.230 nan 0.000 0.441 28 K N 0.079 120.485 120.400 0.011 0.000 2.280 28 K HA -0.131 4.189 4.320 0.000 0.000 0.202 28 K C 2.302 178.906 176.600 0.006 0.000 1.047 28 K CA 1.484 57.776 56.287 0.008 0.000 0.942 28 K CB -0.077 32.429 32.500 0.010 0.000 0.739 28 K HN 0.419 nan 8.250 nan 0.000 0.457 29 S N -0.585 115.119 115.700 0.006 0.000 2.402 29 S HA -0.042 4.428 4.470 0.000 0.000 0.229 29 S C 1.721 176.322 174.600 0.002 0.000 1.021 29 S CA 0.966 59.168 58.200 0.003 0.000 0.974 29 S CB -0.197 63.005 63.200 0.003 0.000 0.800 29 S HN 0.451 nan 8.310 nan 0.000 0.484 30 G N 0.930 109.732 108.800 0.003 0.000 2.195 30 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 30 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 30 G C 0.009 174.910 174.900 0.001 0.000 0.984 30 G CA 0.321 45.422 45.100 0.002 0.000 0.633 30 G HN 0.628 nan 8.290 nan 0.000 0.525 31 K N 0.884 121.285 120.400 0.002 0.000 2.087 31 K HA 0.541 4.862 4.320 0.000 0.000 0.255 31 K C -2.534 174.067 176.600 0.001 0.000 0.988 31 K CA -1.880 54.407 56.287 0.001 0.000 0.915 31 K CB 0.998 33.499 32.500 0.001 0.000 1.043 31 K HN 0.004 nan 8.250 nan 0.000 0.457 32 P HA 0.143 nan 4.420 nan 0.000 0.275 32 P C -0.869 176.430 177.300 -0.001 0.000 1.228 32 P CA -0.214 62.885 63.100 -0.001 0.000 0.786 32 P CB 0.652 32.350 31.700 -0.003 0.000 0.927 33 R N 1.437 121.936 120.500 -0.002 0.000 2.500 33 R HA 0.480 4.820 4.340 0.000 0.000 0.275 33 R C -0.423 175.873 176.300 -0.006 0.000 1.051 33 R CA -0.876 55.223 56.100 -0.002 0.000 1.088 33 R CB 0.427 30.725 30.300 -0.003 0.000 1.063 33 R HN 0.346 nan 8.270 nan 0.000 0.511 34 L N 3.019 124.239 121.223 -0.004 0.000 2.321 34 L HA 0.240 4.580 4.340 0.000 0.000 0.272 34 L C -0.966 175.898 176.870 -0.011 0.000 1.050 34 L CA -0.376 54.458 54.840 -0.010 0.000 0.893 34 L CB 1.364 43.418 42.059 -0.007 0.000 1.272 34 L HN 0.316 nan 8.230 nan 0.000 0.435 35 V N 5.341 125.244 119.914 -0.019 0.000 2.377 35 V HA 0.295 4.415 4.120 0.000 0.000 0.254 35 V C 0.988 177.063 176.094 -0.033 0.000 1.060 35 V CA 0.202 62.488 62.300 -0.024 0.000 1.068 35 V CB -0.030 31.777 31.823 -0.026 0.000 1.113 35 V HN 0.858 nan 8.190 nan 0.000 0.484 36 A N 7.785 130.588 122.820 -0.028 0.000 2.316 36 A HA 0.706 5.026 4.320 0.000 0.000 0.311 36 A C 0.177 177.733 177.584 -0.048 0.000 1.339 36 A CA -0.550 51.465 52.037 -0.037 0.000 0.960 36 A CB 0.124 19.112 19.000 -0.020 0.000 1.152 36 A HN 0.653 nan 8.150 nan 0.000 0.547 37 R N 1.983 122.447 120.500 -0.061 0.000 2.686 37 R HA 0.520 4.860 4.340 0.000 0.000 0.286 37 R C -0.845 175.413 176.300 -0.069 0.000 0.969 37 R CA -0.473 55.591 56.100 -0.060 0.000 0.898 37 R CB 2.348 32.616 30.300 -0.053 0.000 1.183 37 R HN 0.870 nan 8.270 nan 0.000 0.456 38 K N -0.055 120.313 120.400 -0.054 0.000 2.352 38 K HA 0.665 4.985 4.320 0.000 0.000 0.240 38 K C -0.359 176.228 176.600 -0.022 0.000 1.017 38 K CA -0.837 55.424 56.287 -0.043 0.000 0.851 38 K CB 2.063 34.539 32.500 -0.040 0.000 1.261 38 K HN 0.412 nan 8.250 nan 0.000 0.451 39 S N -0.662 115.036 115.700 -0.003 0.000 2.697 39 S HA 0.247 4.718 4.470 0.000 0.000 0.289 39 S C 0.008 174.605 174.600 -0.005 0.000 1.149 39 S CA -0.685 57.524 58.200 0.014 0.000 0.850 39 S CB 1.186 64.425 63.200 0.065 0.000 1.151 39 S HN 0.677 nan 8.310 nan 0.000 0.491 40 N N 1.295 119.987 118.700 -0.014 0.000 2.104 40 N HA -0.009 4.731 4.740 0.000 0.000 0.190 40 N C 1.182 176.650 175.510 -0.069 0.000 1.024 40 N CA 1.538 54.569 53.050 -0.032 0.000 0.853 40 N CB -0.064 38.407 38.487 -0.027 0.000 1.008 40 N HN 0.507 nan 8.380 nan 0.000 0.424 41 K N -1.504 118.820 120.400 -0.127 0.000 2.335 41 K HA 0.132 4.452 4.320 0.000 0.000 0.195 41 K C 0.143 176.502 176.600 -0.403 0.000 1.058 41 K CA 0.402 56.509 56.287 -0.299 0.000 0.988 41 K CB 0.390 32.624 32.500 -0.443 0.000 0.880 41 K HN 0.241 nan 8.250 nan 0.000 0.513 42 H N -0.806 118.290 119.070 0.043 0.000 2.896 42 H HA 0.498 5.054 4.556 0.000 0.000 0.318 42 H C -0.693 174.600 175.328 -0.057 0.000 1.409 42 H CA -0.792 55.279 56.048 0.038 0.000 1.328 42 H CB 1.544 31.418 29.762 0.187 0.000 1.940 42 H HN -0.299 nan 8.280 nan 0.000 0.665 43 V N 0.280 120.203 119.914 0.015 0.000 3.078 43 V HA 0.510 4.631 4.120 0.000 0.000 0.311 43 V C -0.509 175.388 176.094 -0.328 0.000 1.138 43 V CA -0.811 61.421 62.300 -0.115 0.000 1.007 43 V CB 3.111 34.897 31.823 -0.061 0.000 1.045 43 V HN 0.708 nan 8.190 nan 0.000 0.432 44 R N 1.760 122.108 120.500 -0.254 0.000 2.668 44 R HA 0.852 5.192 4.340 0.000 0.000 0.272 44 R C -1.622 174.593 176.300 -0.141 0.000 1.019 44 R CA -0.041 55.895 56.100 -0.273 0.000 0.894 44 R CB 2.148 32.281 30.300 -0.278 0.000 1.228 44 R HN 1.085 nan 8.270 nan 0.000 0.460 45 A N 3.501 126.255 122.820 -0.110 0.000 2.414 45 A HA 0.493 4.814 4.320 0.000 0.000 0.286 45 A C -1.449 176.104 177.584 -0.053 0.000 1.073 45 A CA -0.666 51.327 52.037 -0.075 0.000 0.727 45 A CB 1.621 20.574 19.000 -0.079 0.000 1.215 45 A HN 0.698 nan 8.150 nan 0.000 0.430 46 Q N 1.416 121.192 119.800 -0.041 0.000 2.387 46 Q HA 0.618 4.958 4.340 0.000 0.000 0.273 46 Q C -1.260 174.725 176.000 -0.024 0.000 1.089 46 Q CA -0.948 54.839 55.803 -0.027 0.000 0.824 46 Q CB 2.584 31.309 28.738 -0.021 0.000 1.367 46 Q HN 0.546 nan 8.270 nan 0.000 0.443 47 L N 2.687 123.899 121.223 -0.019 0.000 2.324 47 L HA 0.455 4.795 4.340 0.000 0.000 0.274 47 L C -0.955 175.908 176.870 -0.011 0.000 1.012 47 L CA -0.414 54.416 54.840 -0.016 0.000 0.859 47 L CB 1.232 43.280 42.059 -0.017 0.000 1.224 47 L HN 0.442 nan 8.230 nan 0.000 0.429 48 V N 2.082 121.990 119.914 -0.009 0.000 2.483 48 V HA 0.583 4.703 4.120 0.000 0.000 0.295 48 V C 0.449 176.541 176.094 -0.003 0.000 1.035 48 V CA -0.449 61.848 62.300 -0.006 0.000 0.896 48 V CB 2.009 33.828 31.823 -0.007 0.000 0.986 48 V HN 0.734 nan 8.190 nan 0.000 0.447 49 T N 3.471 118.024 114.554 -0.001 0.000 2.940 49 T HA 0.680 5.030 4.350 0.000 0.000 0.288 49 T C -0.850 173.851 174.700 0.003 0.000 1.045 49 T CA -0.493 61.607 62.100 0.000 0.000 1.018 49 T CB 1.331 70.199 68.868 -0.000 0.000 1.151 49 T HN 0.333 nan 8.240 nan 0.000 0.529 50 L N 1.986 123.211 121.223 0.004 0.000 2.375 50 L HA 0.742 5.082 4.340 0.000 0.000 0.271 50 L C 0.689 177.562 176.870 0.006 0.000 1.107 50 L CA 0.429 55.273 54.840 0.007 0.000 0.806 50 L CB 1.094 43.157 42.059 0.008 0.000 1.146 50 L HN 0.845 nan 8.230 nan 0.000 0.447 51 G N 2.566 111.371 108.800 0.007 0.000 2.696 51 G HA2 0.518 4.478 3.960 0.000 0.000 0.295 51 G HA3 0.518 4.478 3.960 0.000 0.000 0.295 51 G C -2.314 172.590 174.900 0.007 0.000 1.398 51 G CA -0.749 44.355 45.100 0.006 0.000 0.920 51 G HN 0.457 nan 8.290 nan 0.000 0.492 52 P HA -0.117 nan 4.420 nan 0.000 0.217 52 P C 1.067 178.371 177.300 0.006 0.000 1.151 52 P CA 1.165 64.268 63.100 0.005 0.000 0.849 52 P CB 0.356 32.059 31.700 0.003 0.000 0.787 53 N N -1.712 116.992 118.700 0.007 0.000 2.187 53 N HA 0.270 5.010 4.740 0.000 0.000 0.212 53 N C 0.695 176.212 175.510 0.012 0.000 1.152 53 N CA 0.668 53.723 53.050 0.009 0.000 0.872 53 N CB 1.418 39.909 38.487 0.007 0.000 1.025 53 N HN 0.145 nan 8.380 nan 0.000 0.514 54 G N 0.288 109.095 108.800 0.013 0.000 2.353 54 G HA2 -0.071 3.889 3.960 0.000 0.000 0.308 54 G HA3 -0.071 3.889 3.960 0.000 0.000 0.308 54 G C -1.912 172.995 174.900 0.013 0.000 1.418 54 G CA -0.917 44.193 45.100 0.016 0.000 0.966 54 G HN -0.102 nan 8.290 nan 0.000 0.638 55 D N 0.611 121.019 120.400 0.013 0.000 2.449 55 D HA 0.374 5.014 4.640 0.000 0.000 0.236 55 D C -0.230 176.074 176.300 0.006 0.000 1.149 55 D CA 0.589 54.594 54.000 0.009 0.000 0.878 55 D CB 0.814 41.618 40.800 0.006 0.000 1.198 55 D HN 0.276 nan 8.370 nan 0.000 0.446 56 D N 0.730 121.132 120.400 0.004 0.000 2.344 56 D HA 0.205 4.845 4.640 0.000 0.000 0.239 56 D C -0.386 175.915 176.300 0.001 0.000 1.064 56 D CA -0.297 53.705 54.000 0.003 0.000 0.829 56 D CB 1.333 42.135 40.800 0.003 0.000 1.129 56 D HN 0.038 nan 8.370 nan 0.000 0.506 57 T N 2.934 117.488 114.554 0.001 0.000 2.728 57 T HA 0.150 4.500 4.350 0.000 0.000 0.296 57 T C 1.382 176.081 174.700 -0.001 0.000 0.940 57 T CA -0.390 61.709 62.100 -0.001 0.000 1.013 57 T CB 0.977 69.845 68.868 -0.000 0.000 0.912 57 T HN 0.087 nan 8.240 nan 0.000 0.484 58 L N 2.703 123.924 121.223 -0.003 0.000 2.416 58 L HA 0.512 4.852 4.340 0.000 0.000 0.216 58 L C 1.109 177.976 176.870 -0.005 0.000 1.098 58 L CA 0.618 55.456 54.840 -0.004 0.000 0.840 58 L CB -0.380 41.676 42.059 -0.005 0.000 0.981 58 L HN 0.789 nan 8.230 nan 0.000 0.462 59 A N -1.895 120.921 122.820 -0.007 0.000 2.608 59 A HA 0.783 5.103 4.320 0.000 0.000 0.292 59 A C -0.769 176.808 177.584 -0.012 0.000 1.066 59 A CA 0.145 52.176 52.037 -0.009 0.000 0.676 59 A CB 1.157 20.148 19.000 -0.015 0.000 1.277 59 A HN 0.016 nan 8.150 nan 0.000 0.413 60 S N -0.866 114.827 115.700 -0.011 0.000 2.636 60 S HA 0.978 5.448 4.470 0.000 0.000 0.266 60 S C -0.688 173.907 174.600 -0.009 0.000 1.147 60 S CA -0.143 58.050 58.200 -0.013 0.000 0.815 60 S CB 0.910 64.109 63.200 -0.001 0.000 1.119 60 S HN 2.664 nan 8.310 nan 0.000 0.470 61 A N 0.638 123.451 122.820 -0.012 0.000 2.604 61 A HA 0.808 5.128 4.320 0.000 0.000 0.295 61 A C -1.681 175.912 177.584 0.015 0.000 1.067 61 A CA -0.510 51.527 52.037 -0.000 0.000 0.683 61 A CB 1.385 20.358 19.000 -0.045 0.000 1.281 61 A HN 1.032 nan 8.150 nan 0.000 0.407 62 H N 0.733 119.770 119.070 -0.055 0.000 2.768 62 H HA 0.471 5.027 4.556 0.000 0.000 0.371 62 H C 1.205 176.483 175.328 -0.083 0.000 1.151 62 H CA 0.289 56.292 56.048 -0.076 0.000 1.165 62 H CB 2.521 32.222 29.762 -0.101 0.000 1.722 62 H HN 0.819 nan 8.280 nan 0.000 0.543 63 S N 1.796 117.561 115.700 0.109 0.000 2.469 63 S HA -0.172 4.298 4.470 0.000 0.000 0.238 63 S C 1.831 176.518 174.600 0.145 0.000 0.998 63 S CA 1.256 59.517 58.200 0.102 0.000 0.957 63 S CB -0.223 63.059 63.200 0.137 0.000 0.764 63 S HN 0.592 nan 8.310 nan 0.000 0.514 64 S N 3.302 119.065 115.700 0.105 0.000 2.335 64 S HA -0.163 4.307 4.470 0.000 0.000 0.217 64 S C 1.568 176.171 174.600 0.004 0.000 1.032 64 S CA 0.978 59.120 58.200 -0.098 0.000 0.985 64 S CB -1.046 61.857 63.200 -0.495 0.000 0.896 64 S HN 0.777 nan 8.310 nan 0.000 0.445 65 D N 1.209 121.611 120.400 0.003 0.000 2.348 65 D HA 0.010 4.650 4.640 0.000 0.000 0.248 65 D C 1.502 177.899 176.300 0.162 0.000 1.142 65 D CA -0.029 54.008 54.000 0.061 0.000 0.904 65 D CB -0.032 40.799 40.800 0.051 0.000 0.901 65 D HN 0.383 nan 8.370 nan 0.000 0.523 66 L N 1.394 122.699 121.223 0.137 0.000 2.068 66 L HA 0.091 4.431 4.340 0.000 0.000 0.204 66 L C 2.501 179.540 176.870 0.282 0.000 1.076 66 L CA 1.656 56.580 54.840 0.140 0.000 0.753 66 L CB -0.925 41.093 42.059 -0.067 0.000 0.910 66 L HN 0.095 nan 8.230 nan 0.000 0.439 67 A N -0.818 122.168 122.820 0.276 0.000 2.042 67 A HA -0.323 3.997 4.320 0.000 0.000 0.222 67 A C 2.230 179.934 177.584 0.200 0.000 1.167 67 A CA 1.886 54.108 52.037 0.307 0.000 0.649 67 A CB -0.878 18.258 19.000 0.227 0.000 0.809 67 A HN 0.637 nan 8.150 nan 0.000 0.457 68 E N -1.896 118.369 120.200 0.108 0.000 2.393 68 E HA -0.228 4.122 4.350 0.000 0.000 0.201 68 E C 0.714 177.105 176.600 -0.348 0.000 1.025 68 E CA 1.337 57.660 56.400 -0.129 0.000 0.856 68 E CB -0.128 29.448 29.700 -0.208 0.000 0.771 68 E HN 0.863 nan 8.360 nan 0.000 0.526 69 Y N -2.610 117.752 120.300 0.103 0.000 2.426 69 Y HA 0.339 4.889 4.550 0.000 0.000 0.249 69 Y C 1.482 177.478 175.900 0.160 0.000 1.103 69 Y CA 0.254 58.416 58.100 0.104 0.000 1.256 69 Y CB 1.824 40.329 38.460 0.075 0.000 1.208 69 Y HN 0.121 nan 8.280 nan 0.000 0.519 70 G N -2.247 106.761 108.800 0.347 0.000 3.509 70 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 70 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 70 G C -0.163 175.104 174.900 0.610 0.000 0.951 70 G CA -0.777 44.557 45.100 0.390 0.000 0.844 70 G HN 0.163 nan 8.290 nan 0.000 0.568 71 W N 1.552 123.008 121.300 0.260 0.000 2.170 71 W HA 0.461 5.121 4.660 0.000 0.000 0.342 71 W C 0.812 177.381 176.519 0.083 0.000 1.294 71 W CA 1.078 58.471 57.345 0.081 0.000 1.246 71 W CB 0.765 30.210 29.460 -0.024 0.000 1.156 71 W HN 0.254 nan 8.180 nan 0.000 0.572 72 E N 2.346 122.258 120.200 -0.480 0.000 2.767 72 E HA 0.241 4.591 4.350 0.000 0.000 0.192 72 E C -0.459 175.676 176.600 -0.775 0.000 0.938 72 E CA -0.058 56.182 56.400 -0.267 0.000 1.312 72 E CB 0.377 30.192 29.700 0.191 0.000 1.072 72 E HN 0.344 nan 8.360 nan 0.000 0.511 73 A N 0.960 122.872 122.820 -1.513 0.000 2.347 73 A HA 0.770 5.090 4.320 0.000 0.000 0.301 73 A C -2.631 174.577 177.584 -0.626 0.000 1.163 73 A CA -1.415 49.728 52.037 -1.491 0.000 0.860 73 A CB 0.479 18.178 19.000 -2.168 0.000 1.367 73 A HN -0.040 nan 8.150 nan 0.000 0.461 74 P HA 0.074 nan 4.420 nan 0.000 0.270 74 P C 0.592 177.963 177.300 0.118 0.000 1.221 74 P CA 1.011 63.986 63.100 -0.207 0.000 0.788 74 P CB 0.418 31.919 31.700 -0.332 0.000 0.904 75 T N -3.872 110.735 114.554 0.087 0.000 3.058 75 T HA 0.259 4.609 4.350 0.000 0.000 0.278 75 T C 1.073 175.824 174.700 0.085 0.000 0.974 75 T CA 0.073 62.272 62.100 0.166 0.000 0.893 75 T CB -0.328 68.713 68.868 0.289 0.000 1.138 75 T HN 0.405 nan 8.240 nan 0.000 0.529 76 G N 2.432 111.245 108.800 0.022 0.000 3.959 76 G HA2 0.452 4.412 3.960 0.000 0.000 0.298 76 G HA3 0.452 4.412 3.960 0.000 0.000 0.298 76 G C -0.230 174.696 174.900 0.044 0.000 1.211 76 G CA -0.705 44.400 45.100 0.009 0.000 1.001 76 G HN 0.621 nan 8.290 nan 0.000 0.561 77 N N -1.601 117.149 118.700 0.082 0.000 2.761 77 N HA 0.386 5.126 4.740 0.000 0.000 0.283 77 N C 1.246 176.828 175.510 0.120 0.000 1.377 77 N CA -1.136 51.983 53.050 0.115 0.000 0.791 77 N CB 0.551 39.130 38.487 0.154 0.000 1.540 77 N HN -0.247 nan 8.380 nan 0.000 0.539 78 M N -0.666 119.022 119.600 0.148 0.000 2.082 78 M HA -0.044 4.436 4.480 0.000 0.000 0.258 78 M C -0.853 175.519 176.300 0.118 0.000 1.071 78 M CA 2.084 57.452 55.300 0.115 0.000 1.103 78 M CB -2.415 30.241 32.600 0.093 0.000 1.307 78 M HN 0.486 nan 8.290 nan 0.000 0.409 79 P HA -0.103 nan 4.420 nan 0.000 0.215 79 P C 1.920 179.330 177.300 0.185 0.000 1.153 79 P CA 1.589 64.796 63.100 0.179 0.000 0.853 79 P CB -0.098 31.774 31.700 0.287 0.000 0.788 80 S N -0.857 114.892 115.700 0.082 0.000 2.353 80 S HA -0.227 4.243 4.470 0.000 0.000 0.222 80 S C 1.970 176.544 174.600 -0.044 0.000 1.035 80 S CA 1.638 59.780 58.200 -0.097 0.000 1.025 80 S CB -1.185 62.028 63.200 0.022 0.000 0.902 80 S HN 0.069 nan 8.310 nan 0.000 0.440 81 A N 0.597 123.442 122.820 0.042 0.000 1.849 81 A HA -0.170 4.150 4.320 0.000 0.000 0.217 81 A C 2.039 179.664 177.584 0.069 0.000 1.202 81 A CA 2.108 54.169 52.037 0.041 0.000 0.629 81 A CB -1.635 17.401 19.000 0.059 0.000 0.834 81 A HN 0.800 nan 8.150 nan 0.000 0.447 82 Y N 0.534 120.872 120.300 0.064 0.000 2.069 82 Y HA -0.264 4.286 4.550 0.000 0.000 0.278 82 Y C 2.050 177.978 175.900 0.047 0.000 1.175 82 Y CA 2.248 60.420 58.100 0.119 0.000 1.134 82 Y CB -0.371 38.256 38.460 0.278 0.000 0.965 82 Y HN 0.237 nan 8.280 nan 0.000 0.498 83 L N -0.751 120.601 121.223 0.215 0.000 2.083 83 L HA -0.246 4.094 4.340 0.000 0.000 0.209 83 L C 2.322 179.091 176.870 -0.169 0.000 1.083 83 L CA 1.818 56.641 54.840 -0.028 0.000 0.752 83 L CB -0.869 41.065 42.059 -0.208 0.000 0.899 83 L HN 0.256 nan 8.230 nan 0.000 0.433 84 T N -0.576 113.888 114.554 -0.151 0.000 2.867 84 T HA -0.081 4.269 4.350 0.000 0.000 0.268 84 T C 1.857 176.466 174.700 -0.152 0.000 1.057 84 T CA 1.171 63.185 62.100 -0.145 0.000 1.136 84 T CB -0.390 68.409 68.868 -0.116 0.000 0.874 84 T HN 0.556 nan 8.240 nan 0.000 0.466 85 G N 1.523 110.216 108.800 -0.178 0.000 2.404 85 G HA2 -0.109 3.852 3.960 0.000 0.000 0.215 85 G HA3 -0.109 3.852 3.960 0.000 0.000 0.215 85 G C 1.509 176.269 174.900 -0.232 0.000 1.174 85 G CA 0.619 45.602 45.100 -0.194 0.000 0.780 85 G HN 0.420 nan 8.290 nan 0.000 0.537 86 L N 0.165 121.191 121.223 -0.328 0.000 2.046 86 L HA 0.042 4.383 4.340 0.000 0.000 0.208 86 L C 2.516 179.270 176.870 -0.193 0.000 1.077 86 L CA 1.541 56.212 54.840 -0.280 0.000 0.747 86 L CB -0.558 41.325 42.059 -0.293 0.000 0.896 86 L HN 0.189 nan 8.230 nan 0.000 0.432 87 L N 0.118 121.222 121.223 -0.199 0.000 1.970 87 L HA -0.129 4.211 4.340 0.000 0.000 0.212 87 L C 2.566 179.353 176.870 -0.140 0.000 1.071 87 L CA 2.303 57.026 54.840 -0.196 0.000 0.751 87 L CB -1.324 40.606 42.059 -0.214 0.000 0.889 87 L HN 0.301 nan 8.230 nan 0.000 0.432 88 A N -0.590 122.158 122.820 -0.119 0.000 1.908 88 A HA -0.127 4.194 4.320 0.000 0.000 0.218 88 A C 2.346 179.882 177.584 -0.081 0.000 1.181 88 A CA 1.743 53.729 52.037 -0.085 0.000 0.627 88 A CB -1.677 17.276 19.000 -0.079 0.000 0.818 88 A HN 0.578 nan 8.150 nan 0.000 0.445 89 G N -0.293 108.447 108.800 -0.100 0.000 2.442 89 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 89 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 89 G C 1.546 176.402 174.900 -0.073 0.000 1.141 89 G CA 1.102 46.150 45.100 -0.088 0.000 0.763 89 G HN 0.453 nan 8.290 nan 0.000 0.554 90 L N -0.486 120.687 121.223 -0.083 0.000 2.072 90 L HA 0.036 4.376 4.340 0.000 0.000 0.205 90 L C 3.126 179.967 176.870 -0.050 0.000 1.079 90 L CA 0.748 55.547 54.840 -0.068 0.000 0.752 90 L CB -0.286 41.723 42.059 -0.084 0.000 0.906 90 L HN 0.122 nan 8.230 nan 0.000 0.436 91 R N -0.030 120.439 120.500 -0.051 0.000 2.120 91 R HA -0.111 4.229 4.340 0.000 0.000 0.234 91 R C 2.396 178.682 176.300 -0.024 0.000 1.123 91 R CA 1.136 57.218 56.100 -0.030 0.000 0.975 91 R CB -0.421 29.864 30.300 -0.025 0.000 0.866 91 R HN 0.354 nan 8.270 nan 0.000 0.446 92 A N 0.945 123.746 122.820 -0.031 0.000 1.855 92 A HA -0.162 4.158 4.320 0.000 0.000 0.215 92 A C 2.030 179.601 177.584 -0.021 0.000 1.191 92 A CA 0.938 52.960 52.037 -0.025 0.000 0.613 92 A CB -0.327 18.654 19.000 -0.031 0.000 0.829 92 A HN 0.158 nan 8.150 nan 0.000 0.442 93 Q N -0.621 119.164 119.800 -0.025 0.000 2.197 93 Q HA -0.192 4.149 4.340 0.000 0.000 0.207 93 Q C 1.850 177.842 176.000 -0.015 0.000 0.984 93 Q CA 1.417 57.208 55.803 -0.020 0.000 0.869 93 Q CB -0.246 28.477 28.738 -0.024 0.000 0.906 93 Q HN 0.606 nan 8.270 nan 0.000 0.426 94 E N -0.064 120.127 120.200 -0.014 0.000 2.152 94 E HA -0.031 4.319 4.350 0.000 0.000 0.192 94 E C 1.416 178.012 176.600 -0.005 0.000 0.983 94 E CA 0.817 57.212 56.400 -0.008 0.000 0.818 94 E CB 0.028 29.724 29.700 -0.006 0.000 0.758 94 E HN 0.285 nan 8.360 nan 0.000 0.467 95 A N -0.645 122.171 122.820 -0.007 0.000 2.238 95 A HA 0.275 4.595 4.320 0.000 0.000 0.208 95 A C 1.558 179.139 177.584 -0.005 0.000 1.177 95 A CA 1.132 53.166 52.037 -0.005 0.000 0.804 95 A CB -0.166 18.831 19.000 -0.005 0.000 0.823 95 A HN 0.271 nan 8.150 nan 0.000 0.482 96 G N -1.792 107.005 108.800 -0.006 0.000 2.159 96 G HA2 -0.178 3.782 3.960 0.000 0.000 0.227 96 G HA3 -0.178 3.782 3.960 0.000 0.000 0.227 96 G C 0.111 175.007 174.900 -0.007 0.000 0.986 96 G CA 0.011 45.107 45.100 -0.006 0.000 0.651 96 G HN 0.724 nan 8.290 nan 0.000 0.523 97 V N 0.788 120.697 119.914 -0.009 0.000 2.530 97 V HA 0.382 4.502 4.120 0.000 0.000 0.282 97 V C 1.176 177.264 176.094 -0.011 0.000 1.048 97 V CA 0.654 62.948 62.300 -0.009 0.000 0.997 97 V CB 1.457 33.273 31.823 -0.012 0.000 0.987 97 V HN 0.461 nan 8.190 nan 0.000 0.477 98 E N 2.712 122.907 120.200 -0.009 0.000 2.332 98 E HA 0.140 4.490 4.350 0.000 0.000 0.202 98 E C 0.177 176.772 176.600 -0.007 0.000 0.877 98 E CA 0.145 56.540 56.400 -0.008 0.000 0.979 98 E CB 0.820 30.516 29.700 -0.006 0.000 0.969 98 E HN 0.912 nan 8.360 nan 0.000 0.495 99 E N 0.276 120.472 120.200 -0.005 0.000 2.416 99 E HA 0.782 5.132 4.350 0.000 0.000 0.273 99 E C -1.096 175.503 176.600 -0.002 0.000 0.935 99 E CA -1.163 55.236 56.400 -0.002 0.000 0.784 99 E CB 2.522 32.222 29.700 0.000 0.000 1.301 99 E HN 0.017 nan 8.360 nan 0.000 0.454 100 A N 0.661 123.483 122.820 0.002 0.000 2.581 100 A HA 0.620 4.941 4.320 0.000 0.000 0.290 100 A C -1.616 175.974 177.584 0.010 0.000 1.119 100 A CA -0.695 51.344 52.037 0.002 0.000 0.670 100 A CB 1.806 20.804 19.000 -0.003 0.000 1.280 100 A HN 0.316 nan 8.150 nan 0.000 0.425 101 V N 0.965 120.885 119.914 0.010 0.000 2.540 101 V HA 0.437 4.558 4.120 0.000 0.000 0.302 101 V C -0.447 175.659 176.094 0.021 0.000 1.035 101 V CA -0.501 61.809 62.300 0.016 0.000 0.873 101 V CB 1.478 33.309 31.823 0.013 0.000 0.992 101 V HN 0.901 nan 8.190 nan 0.000 0.428 102 L N 4.628 125.872 121.223 0.035 0.000 2.477 102 L HA 0.319 4.659 4.340 0.000 0.000 0.272 102 L C -0.035 176.861 176.870 0.042 0.000 1.157 102 L CA 0.835 55.703 54.840 0.047 0.000 0.889 102 L CB 0.335 42.444 42.059 0.084 0.000 1.158 102 L HN 0.715 nan 8.230 nan 0.000 0.473 103 D N 5.458 125.873 120.400 0.026 0.000 2.453 103 D HA 0.157 4.797 4.640 0.000 0.000 0.238 103 D C 0.573 176.877 176.300 0.006 0.000 1.088 103 D CA -0.370 53.637 54.000 0.013 0.000 0.854 103 D CB 0.943 41.741 40.800 -0.004 0.000 1.076 103 D HN 0.645 nan 8.370 nan 0.000 0.533 104 I N 1.218 121.794 120.570 0.011 0.000 3.861 104 I HA 0.394 4.564 4.170 0.000 0.000 0.329 104 I C 1.120 177.219 176.117 -0.029 0.000 1.321 104 I CA -0.154 61.139 61.300 -0.011 0.000 1.126 104 I CB 0.031 38.023 38.000 -0.013 0.000 1.018 104 I HN 0.434 nan 8.210 nan 0.000 0.407 105 G N 2.877 111.660 108.800 -0.029 0.000 2.634 105 G HA2 -0.345 3.615 3.960 0.000 0.000 0.309 105 G HA3 -0.345 3.615 3.960 0.000 0.000 0.309 105 G C 0.294 175.172 174.900 -0.037 0.000 1.265 105 G CA 0.618 45.693 45.100 -0.041 0.000 0.998 105 G HN 0.396 nan 8.290 nan 0.000 0.551 106 L N 1.655 122.854 121.223 -0.040 0.000 2.737 106 L HA 0.275 4.615 4.340 0.000 0.000 0.236 106 L C 0.911 177.759 176.870 -0.036 0.000 1.219 106 L CA -0.204 54.616 54.840 -0.033 0.000 1.021 106 L CB -0.652 41.389 42.059 -0.031 0.000 1.291 106 L HN 0.329 nan 8.230 nan 0.000 0.470 107 N N -1.283 117.389 118.700 -0.047 0.000 2.458 107 N HA 0.308 5.048 4.740 0.000 0.000 0.271 107 N C -0.392 175.078 175.510 -0.067 0.000 1.210 107 N CA -0.279 52.732 53.050 -0.065 0.000 0.978 107 N CB 1.156 39.589 38.487 -0.090 0.000 1.206 107 N HN -0.083 nan 8.380 nan 0.000 0.536 108 S N 0.753 116.401 115.700 -0.086 0.000 2.489 108 S HA 0.328 4.798 4.470 0.000 0.000 0.291 108 S C -2.216 172.304 174.600 -0.133 0.000 1.151 108 S CA -0.987 57.168 58.200 -0.076 0.000 1.082 108 S CB 1.488 64.655 63.200 -0.056 0.000 1.019 108 S HN 0.420 nan 8.310 nan 0.000 0.492 109 P HA 0.115 nan 4.420 nan 0.000 0.269 109 P C -0.446 176.875 177.300 0.035 0.000 1.601 109 P CA -0.007 63.087 63.100 -0.011 0.000 0.831 109 P CB -0.721 31.084 31.700 0.176 0.000 1.688 110 T N 2.654 117.150 114.554 -0.095 0.000 2.902 110 T HA 0.106 4.456 4.350 0.000 0.000 0.301 110 T C -2.203 172.541 174.700 0.073 0.000 1.012 110 T CA -0.753 61.337 62.100 -0.015 0.000 1.151 110 T CB -0.219 68.614 68.868 -0.059 0.000 0.946 110 T HN 0.041 nan 8.240 nan 0.000 0.542 111 P HA 0.185 nan 4.420 nan 0.000 0.264 111 P C 0.941 178.355 177.300 0.190 0.000 1.193 111 P CA 0.693 63.952 63.100 0.265 0.000 0.763 111 P CB 0.266 32.050 31.700 0.141 0.000 0.810 112 G N 1.618 110.595 108.800 0.295 0.000 2.143 112 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 112 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 112 G C 0.488 175.438 174.900 0.083 0.000 0.991 112 G CA 0.066 45.266 45.100 0.167 0.000 0.689 112 G HN 0.548 nan 8.290 nan 0.000 0.522 113 S N -0.841 114.869 115.700 0.018 0.000 2.641 113 S HA 0.397 4.867 4.470 0.000 0.000 0.261 113 S C 1.643 176.200 174.600 -0.072 0.000 1.257 113 S CA 0.178 58.298 58.200 -0.133 0.000 0.983 113 S CB 0.977 63.966 63.200 -0.351 0.000 0.990 113 S HN 0.385 nan 8.310 nan 0.000 0.572 114 K N 0.677 121.025 120.400 -0.086 0.000 2.155 114 K HA -0.069 4.251 4.320 0.000 0.000 0.203 114 K C 2.008 178.591 176.600 -0.029 0.000 1.052 114 K CA 1.198 57.469 56.287 -0.027 0.000 0.948 114 K CB -0.504 31.981 32.500 -0.024 0.000 0.728 114 K HN 0.546 nan 8.250 nan 0.000 0.448 115 V N -1.348 118.493 119.914 -0.122 0.000 2.490 115 V HA -0.186 3.934 4.120 0.000 0.000 0.250 115 V C 1.912 178.059 176.094 0.088 0.000 1.061 115 V CA 1.405 63.655 62.300 -0.083 0.000 1.064 115 V CB -0.988 30.728 31.823 -0.178 0.000 0.670 115 V HN 0.168 nan 8.190 nan 0.000 0.461 116 F N 1.031 120.989 119.950 0.013 0.000 2.234 116 F HA 0.140 4.667 4.527 0.000 0.000 0.296 116 F C 2.792 178.617 175.800 0.041 0.000 1.089 116 F CA 0.671 58.685 58.000 0.023 0.000 1.343 116 F CB -0.300 38.718 39.000 0.029 0.000 1.040 116 F HN 0.270 nan 8.300 nan 0.000 0.498 117 A N 1.029 123.996 122.820 0.245 0.000 1.877 117 A HA -0.156 4.164 4.320 0.000 0.000 0.216 117 A C 2.080 179.746 177.584 0.138 0.000 1.186 117 A CA 1.328 53.508 52.037 0.237 0.000 0.620 117 A CB -1.012 18.116 19.000 0.213 0.000 0.822 117 A HN 0.361 nan 8.150 nan 0.000 0.443 118 I N -0.572 120.040 120.570 0.069 0.000 2.208 118 I HA -0.335 3.835 4.170 0.000 0.000 0.245 118 I C 2.839 178.931 176.117 -0.042 0.000 1.097 118 I CA 1.948 63.236 61.300 -0.019 0.000 1.363 118 I CB -0.432 37.557 38.000 -0.017 0.000 1.051 118 I HN 0.539 nan 8.210 nan 0.000 0.413 119 Q N 0.925 120.746 119.800 0.036 0.000 2.084 119 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 119 Q C 2.166 178.137 176.000 -0.049 0.000 0.978 119 Q CA 1.738 57.552 55.803 0.018 0.000 0.844 119 Q CB -0.016 28.781 28.738 0.099 0.000 0.898 119 Q HN 0.499 nan 8.270 nan 0.000 0.426 120 E N -0.919 119.273 120.200 -0.013 0.000 2.072 120 E HA -0.154 4.197 4.350 0.000 0.000 0.191 120 E C 1.842 178.355 176.600 -0.146 0.000 0.985 120 E CA 0.980 57.362 56.400 -0.031 0.000 0.801 120 E CB -0.238 29.559 29.700 0.162 0.000 0.750 120 E HN 0.527 nan 8.360 nan 0.000 0.452 121 G N 0.877 109.441 108.800 -0.393 0.000 2.446 121 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 121 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 121 G C 1.651 176.334 174.900 -0.361 0.000 1.168 121 G CA 1.085 45.723 45.100 -0.771 0.000 0.771 121 G HN 0.411 nan 8.290 nan 0.000 0.551 122 A N 0.500 123.180 122.820 -0.233 0.000 1.972 122 A HA 0.072 4.392 4.320 0.000 0.000 0.219 122 A C 2.399 179.913 177.584 -0.116 0.000 1.169 122 A CA 1.252 53.200 52.037 -0.147 0.000 0.635 122 A CB -0.306 18.632 19.000 -0.102 0.000 0.810 122 A HN 0.413 nan 8.150 nan 0.000 0.446 123 I N -0.436 120.059 120.570 -0.125 0.000 2.315 123 I HA -0.215 3.955 4.170 0.000 0.000 0.248 123 I C 1.731 177.791 176.117 -0.095 0.000 1.117 123 I CA 1.580 62.812 61.300 -0.113 0.000 1.404 123 I CB -0.449 37.435 38.000 -0.192 0.000 1.071 123 I HN 0.234 nan 8.210 nan 0.000 0.419 124 D N 1.116 121.457 120.400 -0.098 0.000 2.219 124 D HA -0.084 4.556 4.640 0.000 0.000 0.205 124 D C 2.128 178.397 176.300 -0.051 0.000 0.970 124 D CA 1.085 55.053 54.000 -0.053 0.000 0.851 124 D CB -0.040 40.776 40.800 0.026 0.000 0.943 124 D HN 0.295 nan 8.370 nan 0.000 0.488 125 A N -0.313 122.458 122.820 -0.082 0.000 2.209 125 A HA 0.350 4.670 4.320 0.000 0.000 0.212 125 A C 1.779 179.332 177.584 -0.051 0.000 1.158 125 A CA 1.192 53.186 52.037 -0.071 0.000 0.742 125 A CB -0.325 18.617 19.000 -0.096 0.000 0.790 125 A HN 0.289 nan 8.150 nan 0.000 0.472 126 G N -2.448 106.324 108.800 -0.047 0.000 2.143 126 G HA2 -0.086 3.874 3.960 0.000 0.000 0.175 126 G HA3 -0.086 3.874 3.960 0.000 0.000 0.175 126 G C -0.294 174.589 174.900 -0.028 0.000 1.004 126 G CA -0.000 45.080 45.100 -0.033 0.000 0.671 126 G HN 0.366 nan 8.290 nan 0.000 0.512 127 L N 1.736 122.939 121.223 -0.034 0.000 2.307 127 L HA 0.505 4.846 4.340 0.000 0.000 0.282 127 L C -0.098 176.768 176.870 -0.008 0.000 1.051 127 L CA -0.709 54.117 54.840 -0.023 0.000 0.804 127 L CB 1.250 43.290 42.059 -0.031 0.000 1.197 127 L HN 0.120 nan 8.230 nan 0.000 0.431 128 D N 5.921 126.323 120.400 0.003 0.000 2.422 128 D HA 0.288 4.928 4.640 0.000 0.000 0.227 128 D C -0.396 175.923 176.300 0.032 0.000 1.190 128 D CA 0.338 54.350 54.000 0.021 0.000 0.905 128 D CB 0.614 41.421 40.800 0.012 0.000 1.034 128 D HN 0.292 nan 8.370 nan 0.000 0.507 129 I N 2.956 123.567 120.570 0.068 0.000 2.498 129 I HA 0.225 4.395 4.170 0.000 0.000 0.290 129 I C -2.382 173.822 176.117 0.144 0.000 1.032 129 I CA -2.331 59.016 61.300 0.080 0.000 1.073 129 I CB 2.370 40.404 38.000 0.057 0.000 1.251 129 I HN -0.112 nan 8.210 nan 0.000 0.426 130 P HA 0.115 nan 4.420 nan 0.000 0.270 130 P C -1.005 176.308 177.300 0.021 0.000 1.242 130 P CA 0.464 63.555 63.100 -0.015 0.000 0.768 130 P CB 0.188 31.875 31.700 -0.023 0.000 0.820 131 H N 1.637 120.669 119.070 -0.063 0.000 3.038 131 H HA 0.514 5.070 4.556 0.000 0.000 0.289 131 H C -1.474 173.788 175.328 -0.109 0.000 1.510 131 H CA -0.950 55.038 56.048 -0.101 0.000 1.227 131 H CB 1.579 31.280 29.762 -0.102 0.000 1.880 131 H HN 0.263 nan 8.280 nan 0.000 0.594 132 N N 0.381 119.091 118.700 0.017 0.000 2.599 132 N HA 0.028 4.768 4.740 0.000 0.000 0.283 132 N C -0.483 175.040 175.510 0.021 0.000 1.160 132 N CA -0.336 52.689 53.050 -0.042 0.000 0.869 132 N CB 1.783 40.208 38.487 -0.104 0.000 1.448 132 N HN 0.508 nan 8.380 nan 0.000 0.535 133 D N 1.264 121.725 120.400 0.102 0.000 2.133 133 D HA -0.204 4.436 4.640 0.000 0.000 0.192 133 D C 0.396 176.694 176.300 -0.004 0.000 1.001 133 D CA 1.504 55.537 54.000 0.055 0.000 0.844 133 D CB 0.069 40.901 40.800 0.053 0.000 0.944 133 D HN 0.700 nan 8.370 nan 0.000 0.447 134 D N 0.746 121.139 120.400 -0.013 0.000 2.652 134 D HA -0.016 4.625 4.640 0.000 0.000 0.247 134 D C 1.105 177.391 176.300 -0.025 0.000 1.232 134 D CA -0.009 53.983 54.000 -0.013 0.000 0.863 134 D CB 0.710 41.506 40.800 -0.007 0.000 1.023 134 D HN 0.080 nan 8.370 nan 0.000 0.474 135 V N -0.314 119.564 119.914 -0.061 0.000 3.359 135 V HA 0.132 4.252 4.120 0.000 0.000 0.270 135 V C 0.321 176.389 176.094 -0.042 0.000 1.583 135 V CA -0.111 62.137 62.300 -0.086 0.000 1.019 135 V CB 0.487 32.154 31.823 -0.261 0.000 0.831 135 V HN 0.149 nan 8.190 nan 0.000 0.426 136 L N 1.873 123.068 121.223 -0.047 0.000 2.371 136 L HA 0.658 4.998 4.340 0.000 0.000 0.272 136 L C 0.858 177.788 176.870 0.100 0.000 1.124 136 L CA 0.201 55.075 54.840 0.057 0.000 0.816 136 L CB 1.058 43.134 42.059 0.028 0.000 1.129 136 L HN 0.248 nan 8.230 nan 0.000 0.448 137 A N 2.539 125.441 122.820 0.136 0.000 2.448 137 A HA 0.092 4.412 4.320 0.000 0.000 0.239 137 A C 0.014 177.658 177.584 0.100 0.000 1.080 137 A CA -0.490 51.598 52.037 0.086 0.000 0.779 137 A CB 0.014 19.038 19.000 0.041 0.000 1.026 137 A HN 0.832 nan 8.150 nan 0.000 0.499 138 D N 0.731 121.173 120.400 0.070 0.000 2.382 138 D HA -0.120 4.520 4.640 0.000 0.000 0.245 138 D C 1.053 177.453 176.300 0.167 0.000 1.120 138 D CA -0.510 53.555 54.000 0.109 0.000 0.890 138 D CB 0.414 41.256 40.800 0.069 0.000 1.201 138 D HN 0.818 nan 8.370 nan 0.000 0.433 139 W N 1.686 122.962 121.300 -0.041 0.000 2.276 139 W HA -0.333 4.327 4.660 0.000 0.000 0.307 139 W C 1.516 177.972 176.519 -0.105 0.000 1.240 139 W CA 0.946 58.251 57.345 -0.066 0.000 1.249 139 W CB 0.204 29.642 29.460 -0.038 0.000 1.140 139 W HN 0.451 nan 8.180 nan 0.000 0.519 140 Q N -0.178 119.563 119.800 -0.098 0.000 2.079 140 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 140 Q C 2.133 177.989 176.000 -0.240 0.000 0.974 140 Q CA 1.562 57.229 55.803 -0.227 0.000 0.840 140 Q CB -0.835 27.853 28.738 -0.083 0.000 0.898 140 Q HN 0.454 nan 8.270 nan 0.000 0.430 141 R N 0.179 120.581 120.500 -0.163 0.000 2.148 141 R HA -0.074 4.266 4.340 0.000 0.000 0.227 141 R C 1.794 177.950 176.300 -0.239 0.000 1.103 141 R CA 1.415 57.402 56.100 -0.188 0.000 0.983 141 R CB 0.112 30.237 30.300 -0.292 0.000 0.874 141 R HN 0.164 nan 8.270 nan 0.000 0.451 142 T N 0.352 114.712 114.554 -0.323 0.000 2.777 142 T HA -0.055 4.295 4.350 0.000 0.000 0.266 142 T C 1.670 175.850 174.700 -0.867 0.000 1.040 142 T CA 1.103 62.954 62.100 -0.414 0.000 1.141 142 T CB -0.102 68.547 68.868 -0.364 0.000 0.868 142 T HN 0.346 nan 8.240 nan 0.000 0.444 143 R N 0.432 120.219 120.500 -1.189 0.000 2.152 143 R HA 0.078 4.418 4.340 0.000 0.000 0.232 143 R C 1.621 177.506 176.300 -0.691 0.000 1.117 143 R CA 0.857 56.039 56.100 -1.530 0.000 0.981 143 R CB -0.088 29.620 30.300 -0.986 0.000 0.870 143 R HN 0.513 nan 8.270 nan 0.000 0.451 144 G N -1.043 107.576 108.800 -0.301 0.000 2.151 144 G HA2 -0.197 3.763 3.960 0.000 0.000 0.156 144 G HA3 -0.197 3.763 3.960 0.000 0.000 0.156 144 G C 0.611 175.469 174.900 -0.070 0.000 1.017 144 G CA 0.070 45.129 45.100 -0.070 0.000 0.686 144 G HN 0.389 nan 8.290 nan 0.000 0.503 145 A N 0.726 123.542 122.820 -0.007 0.000 1.872 145 A HA 0.072 4.392 4.320 0.000 0.000 0.214 145 A C 2.140 179.737 177.584 0.022 0.000 1.187 145 A CA 2.221 54.252 52.037 -0.011 0.000 0.614 145 A CB -0.754 18.231 19.000 -0.025 0.000 0.826 145 A HN 1.308 nan 8.150 nan 0.000 0.442 146 H N -0.435 118.601 119.070 -0.057 0.000 2.426 146 H HA -0.094 4.462 4.556 0.000 0.000 0.298 146 H C 1.871 177.202 175.328 0.005 0.000 1.107 146 H CA 1.612 57.639 56.048 -0.035 0.000 1.298 146 H CB -0.856 28.874 29.762 -0.053 0.000 1.377 146 H HN 0.498 nan 8.280 nan 0.000 0.519 147 I N 0.600 120.819 120.570 -0.585 0.000 2.584 147 I HA -0.026 4.144 4.170 0.000 0.000 0.255 147 I C 2.532 178.583 176.117 -0.110 0.000 1.145 147 I CA 0.877 61.983 61.300 -0.325 0.000 1.462 147 I CB -0.317 37.467 38.000 -0.360 0.000 1.102 147 I HN 0.296 nan 8.210 nan 0.000 0.433 148 A N 0.621 123.373 122.820 -0.113 0.000 1.898 148 A HA -0.206 4.114 4.320 0.000 0.000 0.216 148 A C 2.074 179.635 177.584 -0.039 0.000 1.181 148 A CA 1.608 53.595 52.037 -0.084 0.000 0.620 148 A CB -0.595 18.366 19.000 -0.066 0.000 0.819 148 A HN 0.530 nan 8.150 nan 0.000 0.442 149 E N -1.579 118.618 120.200 -0.005 0.000 2.204 149 E HA -0.193 4.157 4.350 0.000 0.000 0.195 149 E C 1.800 178.454 176.600 0.091 0.000 0.990 149 E CA 1.141 57.558 56.400 0.029 0.000 0.821 149 E CB -0.256 29.465 29.700 0.035 0.000 0.750 149 E HN 0.739 nan 8.360 nan 0.000 0.477 150 Y N 1.914 122.172 120.300 -0.071 0.000 2.163 150 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 150 Y C 1.775 177.636 175.900 -0.065 0.000 1.136 150 Y CA 1.663 59.728 58.100 -0.058 0.000 1.147 150 Y CB -0.438 37.981 38.460 -0.069 0.000 0.987 150 Y HN -0.030 nan 8.280 nan 0.000 0.509 151 D N -0.562 119.784 120.400 -0.090 0.000 2.348 151 D HA -0.124 4.516 4.640 0.000 0.000 0.216 151 D C 1.720 177.948 176.300 -0.120 0.000 0.970 151 D CA 0.647 54.528 54.000 -0.199 0.000 0.889 151 D CB 0.038 40.702 40.800 -0.226 0.000 0.912 151 D HN 0.304 nan 8.370 nan 0.000 0.524 152 E N -0.064 120.101 120.200 -0.059 0.000 2.204 152 E HA -0.080 4.270 4.350 0.000 0.000 0.194 152 E C 0.678 177.257 176.600 -0.035 0.000 0.989 152 E CA 0.734 57.110 56.400 -0.040 0.000 0.824 152 E CB 0.110 29.802 29.700 -0.014 0.000 0.756 152 E HN 0.417 nan 8.360 nan 0.000 0.477 153 Q N 0.355 120.138 119.800 -0.030 0.000 2.579 153 Q HA 0.087 4.427 4.340 0.000 0.000 0.344 153 Q C 0.544 176.494 176.000 -0.083 0.000 0.997 153 Q CA -0.476 55.312 55.803 -0.025 0.000 0.991 153 Q CB 0.376 29.134 28.738 0.033 0.000 1.279 153 Q HN 0.176 nan 8.270 nan 0.000 0.420 154 L N 1.335 122.503 121.223 -0.091 0.000 1.981 154 L HA -0.328 4.012 4.340 0.000 0.000 0.243 154 L C 1.659 178.474 176.870 -0.092 0.000 1.088 154 L CA 2.850 57.625 54.840 -0.108 0.000 0.849 154 L CB -0.364 41.643 42.059 -0.085 0.000 0.914 154 L HN 0.726 nan 8.230 nan 0.000 0.429 155 E N -1.917 118.244 120.200 -0.065 0.000 4.625 155 E HA -0.306 4.044 4.350 0.000 0.000 0.165 155 E C -0.214 176.355 176.600 -0.051 0.000 1.173 155 E CA 1.597 57.968 56.400 -0.050 0.000 2.452 155 E CB -1.254 28.420 29.700 -0.044 0.000 1.745 155 E HN 0.724 nan 8.360 nan 0.000 0.486 156 E N 1.380 121.539 120.200 -0.068 0.000 2.255 156 E HA 0.390 4.740 4.350 0.000 0.000 0.256 156 E C -2.673 173.879 176.600 -0.080 0.000 0.887 156 E CA -1.911 54.453 56.400 -0.060 0.000 0.782 156 E CB 1.912 31.581 29.700 -0.052 0.000 1.214 156 E HN 0.057 nan 8.360 nan 0.000 0.417 157 P HA -0.162 nan 4.420 nan 0.000 0.257 157 P C 0.404 177.669 177.300 -0.057 0.000 1.153 157 P CA 0.113 63.174 63.100 -0.065 0.000 0.762 157 P CB 0.402 32.083 31.700 -0.032 0.000 0.743 158 L N 5.579 126.740 121.223 -0.104 0.000 1.955 158 L HA -0.119 4.221 4.340 0.000 0.000 0.213 158 L C 0.548 177.516 176.870 0.163 0.000 1.072 158 L CA 1.810 56.608 54.840 -0.071 0.000 0.755 158 L CB -0.938 40.996 42.059 -0.208 0.000 0.888 158 L HN 0.266 nan 8.230 nan 0.000 0.432 159 Y N 0.462 120.749 120.300 -0.022 0.000 2.436 159 Y HA 0.158 4.708 4.550 0.000 0.000 0.343 159 Y C 1.699 177.601 175.900 0.004 0.000 1.008 159 Y CA -0.281 57.825 58.100 0.009 0.000 1.241 159 Y CB 0.518 39.015 38.460 0.061 0.000 1.153 159 Y HN 0.216 nan 8.280 nan 0.000 0.521 160 S N 3.474 119.253 115.700 0.131 0.000 2.361 160 S HA -0.051 4.419 4.470 0.000 0.000 0.214 160 S C 1.302 175.940 174.600 0.063 0.000 1.034 160 S CA 0.838 59.077 58.200 0.064 0.000 1.025 160 S CB -0.705 62.511 63.200 0.026 0.000 0.996 160 S HN 0.923 nan 8.310 nan 0.000 0.422 161 G N 2.916 111.736 108.800 0.034 0.000 2.327 161 G HA2 0.131 4.091 3.960 0.000 0.000 0.278 161 G HA3 0.131 4.091 3.960 0.000 0.000 0.278 161 G C -0.354 174.600 174.900 0.090 0.000 1.145 161 G CA -0.189 44.932 45.100 0.034 0.000 1.097 161 G HN 0.612 nan 8.290 nan 0.000 0.430 162 D N 2.030 122.486 120.400 0.093 0.000 2.581 162 D HA -0.092 4.548 4.640 0.000 0.000 0.238 162 D C 0.267 176.679 176.300 0.187 0.000 1.145 162 D CA 0.336 54.408 54.000 0.121 0.000 0.866 162 D CB 0.346 41.182 40.800 0.059 0.000 1.151 162 D HN 0.283 nan 8.370 nan 0.000 0.500 163 F N 3.608 123.598 119.950 0.068 0.000 2.784 163 F HA 0.117 4.644 4.527 0.000 0.000 0.316 163 F C -0.646 175.181 175.800 0.045 0.000 1.026 163 F CA 0.399 58.432 58.000 0.056 0.000 1.188 163 F CB 0.532 39.593 39.000 0.103 0.000 0.999 163 F HN 0.482 nan 8.300 nan 0.000 0.605 164 D N -0.479 119.854 120.400 -0.111 0.000 3.528 164 D HA 0.380 5.020 4.640 0.000 0.000 0.360 164 D C 0.024 176.258 176.300 -0.110 0.000 1.539 164 D CA 0.144 54.008 54.000 -0.228 0.000 0.843 164 D CB -0.052 40.467 40.800 -0.467 0.000 1.437 164 D HN 0.067 nan 8.370 nan 0.000 0.519 165 A N -0.464 122.267 122.820 -0.149 0.000 2.042 165 A HA 0.703 5.023 4.320 0.000 0.000 0.204 165 A C 1.825 179.302 177.584 -0.179 0.000 1.712 165 A CA 1.231 53.191 52.037 -0.128 0.000 0.890 165 A CB -0.872 18.067 19.000 -0.100 0.000 1.176 165 A HN 1.008 nan 8.150 nan 0.000 0.573 166 A N -0.188 122.532 122.820 -0.167 0.000 2.235 166 A HA 0.365 4.685 4.320 0.000 0.000 0.208 166 A C -0.066 177.403 177.584 -0.192 0.000 1.172 166 A CA 0.830 52.769 52.037 -0.163 0.000 0.786 166 A CB -0.527 18.403 19.000 -0.116 0.000 0.804 166 A HN 0.562 nan 8.150 nan 0.000 0.479 167 D N -2.550 117.711 120.400 -0.230 0.000 10.822 167 D HA -0.142 4.498 4.640 0.000 0.000 0.356 167 D C -0.731 175.523 176.300 -0.076 0.000 3.123 167 D CA 1.011 54.906 54.000 -0.176 0.000 2.621 167 D CB -0.624 40.004 40.800 -0.285 0.000 1.197 167 D HN 0.253 nan 8.370 nan 0.000 0.942 168 L N 1.044 122.324 121.223 0.094 0.000 2.427 168 L HA 0.288 4.628 4.340 0.000 0.000 0.264 168 L C -1.772 175.239 176.870 0.234 0.000 0.989 168 L CA -1.563 53.345 54.840 0.113 0.000 0.865 168 L CB 2.269 44.352 42.059 0.040 0.000 1.209 168 L HN 0.133 nan 8.230 nan 0.000 0.430 169 P HA -0.031 nan 4.420 nan 0.000 0.229 169 P C 0.806 178.263 177.300 0.262 0.000 1.160 169 P CA 0.616 63.810 63.100 0.156 0.000 0.777 169 P CB 0.506 32.211 31.700 0.007 0.000 0.814 170 E N -1.776 118.551 120.200 0.211 0.000 2.152 170 E HA -0.183 4.167 4.350 0.000 0.000 0.192 170 E C 1.856 178.634 176.600 0.297 0.000 0.983 170 E CA 0.943 57.465 56.400 0.202 0.000 0.818 170 E CB -0.887 28.878 29.700 0.108 0.000 0.758 170 E HN 0.472 nan 8.360 nan 0.000 0.467 171 H N -1.211 118.003 119.070 0.239 0.000 2.387 171 H HA -0.157 4.399 4.556 0.000 0.000 0.299 171 H C 1.848 177.457 175.328 0.469 0.000 1.090 171 H CA 1.224 57.443 56.048 0.284 0.000 1.332 171 H CB -0.060 29.854 29.762 0.254 0.000 1.386 171 H HN 0.254 nan 8.280 nan 0.000 0.516 172 F N 1.494 121.777 119.950 0.556 0.000 2.095 172 F HA -0.197 4.330 4.527 0.000 0.000 0.298 172 F C 1.692 177.654 175.800 0.270 0.000 1.104 172 F CA 2.171 60.449 58.000 0.462 0.000 1.232 172 F CB -0.342 38.807 39.000 0.248 0.000 0.987 172 F HN 0.195 nan 8.300 nan 0.000 0.475 173 D N 0.029 120.617 120.400 0.312 0.000 2.144 173 D HA -0.184 4.456 4.640 0.000 0.000 0.199 173 D C 2.083 178.432 176.300 0.081 0.000 0.984 173 D CA 1.734 55.818 54.000 0.139 0.000 0.834 173 D CB -0.173 40.750 40.800 0.205 0.000 0.955 173 D HN 0.496 nan 8.370 nan 0.000 0.465 174 E N -0.109 120.185 120.200 0.156 0.000 2.077 174 E HA -0.159 4.191 4.350 0.000 0.000 0.193 174 E C 1.914 178.594 176.600 0.133 0.000 0.989 174 E CA 0.443 56.922 56.400 0.132 0.000 0.800 174 E CB -0.018 29.757 29.700 0.125 0.000 0.746 174 E HN 0.184 nan 8.360 nan 0.000 0.452 175 L N 1.178 122.517 121.223 0.193 0.000 2.056 175 L HA -0.139 4.201 4.340 0.000 0.000 0.207 175 L C 2.476 179.322 176.870 -0.040 0.000 1.078 175 L CA 1.514 56.438 54.840 0.139 0.000 0.749 175 L CB -0.315 41.871 42.059 0.211 0.000 0.901 175 L HN -0.031 nan 8.230 nan 0.000 0.433 176 R N -0.529 119.863 120.500 -0.181 0.000 2.080 176 R HA -0.249 4.091 4.340 0.000 0.000 0.236 176 R C 2.228 178.507 176.300 -0.035 0.000 1.137 176 R CA 1.877 57.880 56.100 -0.161 0.000 0.943 176 R CB -0.276 29.879 30.300 -0.242 0.000 0.846 176 R HN 0.322 nan 8.270 nan 0.000 0.431 177 E N -0.083 120.116 120.200 -0.002 0.000 2.160 177 E HA -0.131 4.220 4.350 0.000 0.000 0.195 177 E C 1.609 178.228 176.600 0.032 0.000 0.991 177 E CA 2.154 58.571 56.400 0.029 0.000 0.810 177 E CB -0.245 29.482 29.700 0.046 0.000 0.742 177 E HN 0.365 nan 8.360 nan 0.000 0.466 178 T N 0.528 115.107 114.554 0.041 0.000 2.821 178 T HA -0.061 4.289 4.350 0.000 0.000 0.267 178 T C 1.692 176.413 174.700 0.034 0.000 1.046 178 T CA 1.261 63.399 62.100 0.063 0.000 1.139 178 T CB -0.121 68.816 68.868 0.115 0.000 0.871 178 T HN 0.157 nan 8.240 nan 0.000 0.454 179 L N -0.006 121.204 121.223 -0.022 0.000 2.209 179 L HA 0.106 4.446 4.340 0.000 0.000 0.207 179 L C 1.998 178.840 176.870 -0.046 0.000 1.094 179 L CA 0.344 55.134 54.840 -0.084 0.000 0.790 179 L CB -0.442 41.523 42.059 -0.156 0.000 0.932 179 L HN 0.190 nan 8.230 nan 0.000 0.447 180 L N -0.021 121.193 121.223 -0.015 0.000 2.456 180 L HA -0.064 4.276 4.340 0.000 0.000 0.224 180 L C 0.801 177.674 176.870 0.005 0.000 1.148 180 L CA 0.943 55.782 54.840 -0.001 0.000 0.825 180 L CB -0.891 41.178 42.059 0.017 0.000 0.937 180 L HN 0.179 nan 8.230 nan 0.000 0.450 181 D N -1.347 119.061 120.400 0.013 0.000 2.399 181 D HA 0.167 4.807 4.640 0.000 0.000 0.241 181 D C 1.477 177.787 176.300 0.016 0.000 1.133 181 D CA 0.736 54.748 54.000 0.021 0.000 0.890 181 D CB 1.301 42.121 40.800 0.035 0.000 1.201 181 D HN 0.082 nan 8.370 nan 0.000 0.432 182 G N 2.189 110.999 108.800 0.017 0.000 2.494 182 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 182 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 182 G C 0.997 175.910 174.900 0.021 0.000 1.140 182 G CA 0.191 45.299 45.100 0.014 0.000 0.801 182 G HN 0.557 nan 8.290 nan 0.000 0.536 183 D N 0.493 120.910 120.400 0.029 0.000 2.084 183 D HA -0.080 4.560 4.640 0.000 0.000 0.196 183 D C 1.625 177.955 176.300 0.050 0.000 0.985 183 D CA -0.024 53.997 54.000 0.035 0.000 0.826 183 D CB -0.113 40.708 40.800 0.035 0.000 0.978 183 D HN 0.300 nan 8.370 nan 0.000 0.456 184 I N 2.076 122.687 120.570 0.069 0.000 3.384 184 I HA -0.272 3.899 4.170 0.000 0.000 0.361 184 I C 0.072 176.267 176.117 0.130 0.000 1.146 184 I CA 0.573 61.944 61.300 0.118 0.000 1.572 184 I CB 0.492 38.562 38.000 0.118 0.000 1.239 184 I HN 0.016 nan 8.210 nan 0.000 0.473 185 E N 7.484 127.790 120.200 0.178 0.000 2.366 185 E HA 0.260 4.610 4.350 0.000 0.000 0.266 185 E C -0.503 176.225 176.600 0.214 0.000 1.015 185 E CA -0.088 56.402 56.400 0.150 0.000 0.906 185 E CB 0.856 30.616 29.700 0.099 0.000 0.979 185 E HN 0.430 nan 8.360 nan 0.000 0.443 186 L N 0.000 121.295 121.223 0.120 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.895 54.840 0.092 0.000 0.813 186 L CB 0.000 42.078 42.059 0.032 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502