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 1ahq_1_A DATA FIRST_RESID 2 DATA SEQUENCE GIAVSDDCVQ KFNELKLGHQ HRYVTFKMNA SNTEVVVEHV GGPNATYEDF DATA SEQUENCE KSQLPERDCR YAIFDYEFQV DGGQRNKITF ILWAPDSAPI KSKMMYTSTK DATA SEQUENCE DSIKKKLVGI QVEVQATDAA EISEDAVSER AKK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 2 G C 0.000 174.887 174.900 -0.021 0.000 0.946 2 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 3 I N 1.584 122.138 120.570 -0.025 0.000 2.496 3 I HA -0.177 nan 4.170 nan 0.000 0.285 3 I C -0.481 175.618 176.117 -0.029 0.000 1.080 3 I CA 0.287 61.570 61.300 -0.028 0.000 1.404 3 I CB 0.466 38.442 38.000 -0.040 0.000 1.403 3 I HN 0.353 8.548 8.210 -0.025 0.000 0.539 4 A N 9.153 131.959 122.820 -0.023 0.000 2.340 4 A HA 0.225 nan 4.320 nan 0.000 0.268 4 A C -1.605 175.964 177.584 -0.026 0.000 1.100 4 A CA -0.631 51.391 52.037 -0.025 0.000 0.803 4 A CB 1.418 20.409 19.000 -0.015 0.000 1.043 4 A HN 0.214 8.353 8.150 -0.018 0.000 0.488 5 V N 0.350 120.238 119.914 -0.043 0.000 2.465 5 V HA 0.285 nan 4.120 nan 0.000 0.279 5 V C -0.109 175.971 176.094 -0.023 0.000 1.045 5 V CA -1.329 60.938 62.300 -0.056 0.000 0.938 5 V CB 0.451 32.202 31.823 -0.119 0.000 0.986 5 V HN 0.263 8.424 8.190 -0.050 0.000 0.467 6 S N 5.756 121.461 115.700 0.009 0.000 2.580 6 S HA 0.097 nan 4.470 nan 0.000 0.274 6 S C 0.914 175.533 174.600 0.032 0.000 1.329 6 S CA -0.426 57.793 58.200 0.032 0.000 1.036 6 S CB 1.856 65.095 63.200 0.065 0.000 0.919 6 S HN 0.354 8.679 8.310 0.025 0.000 0.515 7 D N 3.241 123.662 120.400 0.035 0.000 2.264 7 D HA -0.227 nan 4.640 nan 0.000 0.208 7 D C 0.929 177.274 176.300 0.074 0.000 0.966 7 D CA 3.239 57.264 54.000 0.042 0.000 0.864 7 D CB -0.154 40.666 40.800 0.034 0.000 0.933 7 D HN 0.489 8.877 8.370 0.031 0.000 0.499 8 D N -0.595 119.857 120.400 0.086 0.000 2.219 8 D HA -0.123 nan 4.640 nan 0.000 0.205 8 D C 1.473 177.881 176.300 0.180 0.000 0.970 8 D CA 2.886 56.955 54.000 0.114 0.000 0.851 8 D CB 0.132 40.993 40.800 0.101 0.000 0.943 8 D HN 0.164 8.555 8.370 0.073 0.023 0.488 9 C N -1.255 118.159 119.300 0.190 0.000 2.435 9 C HA -0.160 nan 4.460 nan 0.000 0.279 9 C C 2.235 177.373 174.990 0.247 0.000 1.321 9 C CA 3.734 62.923 59.018 0.284 0.000 1.752 9 C CB -1.310 26.445 27.740 0.027 0.000 1.959 9 C HN -0.391 7.784 8.230 0.134 0.136 0.500 10 V N 0.918 120.922 119.914 0.150 0.000 2.346 10 V HA -0.320 nan 4.120 nan 0.000 0.244 10 V C 1.999 178.236 176.094 0.238 0.000 1.037 10 V CA 3.698 66.109 62.300 0.185 0.000 1.029 10 V CB -0.599 31.284 31.823 0.100 0.000 0.663 10 V HN -0.765 7.356 8.190 0.105 0.132 0.454 11 Q N 0.415 120.319 119.800 0.174 0.000 2.061 11 Q HA -0.392 nan 4.340 nan 0.000 0.204 11 Q C 2.114 178.224 176.000 0.183 0.000 0.984 11 Q CA 3.469 59.360 55.803 0.147 0.000 0.846 11 Q CB -0.417 28.388 28.738 0.111 0.000 0.902 11 Q HN 0.288 8.642 8.270 0.141 0.000 0.421 12 K N -1.058 119.481 120.400 0.232 0.000 2.097 12 K HA -0.270 nan 4.320 nan 0.000 0.205 12 K C 2.446 179.243 176.600 0.329 0.000 1.050 12 K CA 2.863 59.305 56.287 0.259 0.000 0.938 12 K CB -0.486 32.122 32.500 0.179 0.000 0.718 12 K HN -0.277 8.111 8.250 0.231 0.000 0.442 13 F N 0.561 120.656 119.950 0.243 0.000 2.171 13 F HA -0.355 nan 4.527 nan 0.000 0.300 13 F C 1.153 177.043 175.800 0.151 0.000 1.090 13 F CA 2.955 61.092 58.000 0.228 0.000 1.293 13 F CB 0.045 39.167 39.000 0.204 0.000 1.013 13 F HN -0.479 8.135 8.300 0.524 0.000 0.486 14 N N -0.293 118.418 118.700 0.019 0.000 2.188 14 N HA -0.392 nan 4.740 nan 0.000 0.184 14 N C 2.241 177.687 175.510 -0.107 0.000 1.018 14 N CA 3.513 56.498 53.050 -0.108 0.000 0.858 14 N CB -0.033 38.471 38.487 0.028 0.000 0.989 14 N HN 0.328 8.664 8.380 0.234 0.184 0.426 15 E N 0.806 120.993 120.200 -0.022 0.000 2.110 15 E HA -0.350 nan 4.350 nan 0.000 0.193 15 E C 2.199 178.689 176.600 -0.183 0.000 0.988 15 E CA 2.967 59.315 56.400 -0.087 0.000 0.804 15 E CB -0.132 29.556 29.700 -0.020 0.000 0.745 15 E HN -0.080 8.235 8.360 0.068 0.085 0.458 16 L N 0.022 121.178 121.223 -0.112 0.000 2.007 16 L HA -0.267 nan 4.340 nan 0.000 0.205 16 L C 1.564 178.362 176.870 -0.121 0.000 1.073 16 L CA 3.176 57.946 54.840 -0.117 0.000 0.744 16 L CB 0.081 42.133 42.059 -0.011 0.000 0.898 16 L HN -0.412 7.802 8.230 -0.006 0.012 0.435 17 K N -1.143 119.091 120.400 -0.278 0.000 2.026 17 K HA -0.338 nan 4.320 nan 0.000 0.208 17 K C 1.820 178.358 176.600 -0.104 0.000 1.048 17 K CA 3.200 59.330 56.287 -0.261 0.000 0.929 17 K CB 0.139 32.263 32.500 -0.626 0.000 0.713 17 K HN -0.161 7.834 8.250 -0.426 0.000 0.439 18 L N -4.785 116.358 121.223 -0.133 0.000 2.202 18 L HA 0.019 nan 4.340 nan 0.000 0.205 18 L C 1.916 178.725 176.870 -0.102 0.000 1.083 18 L CA 1.315 56.095 54.840 -0.099 0.000 0.790 18 L CB 0.141 42.148 42.059 -0.088 0.000 0.942 18 L HN -0.011 7.995 8.230 -0.181 0.115 0.452 19 G N -5.671 103.073 108.800 -0.093 0.000 3.192 19 G HA2 0.006 nan 3.960 nan 0.000 0.239 19 G HA3 0.006 nan 3.960 nan 0.000 0.239 19 G C -0.186 174.694 174.900 -0.033 0.000 1.084 19 G CA -0.164 44.876 45.100 -0.101 0.000 0.784 19 G HN -0.416 7.702 8.290 -0.102 0.111 0.540 20 H N -1.862 117.108 119.070 -0.168 0.000 2.861 20 H HA -0.480 nan 4.556 nan 0.000 0.289 20 H C 0.394 175.595 175.328 -0.211 0.000 1.176 20 H CA 0.874 56.829 56.048 -0.155 0.000 1.146 20 H CB -1.685 28.015 29.762 -0.104 0.000 1.330 20 H HN -0.203 8.058 8.280 0.106 0.083 0.379 21 Q N -4.000 115.651 119.800 -0.248 0.000 2.436 21 Q HA -0.226 nan 4.340 nan 0.000 0.209 21 Q C -0.839 174.817 176.000 -0.574 0.000 0.965 21 Q CA 1.444 56.966 55.803 -0.469 0.000 0.910 21 Q CB 0.773 29.073 28.738 -0.731 0.000 0.980 21 Q HN -0.563 7.524 8.270 -0.256 0.029 0.491 22 H N -5.959 113.040 119.070 -0.119 0.000 2.961 22 H HA 0.242 nan 4.556 nan 0.000 0.371 22 H C -0.981 174.201 175.328 -0.244 0.000 1.190 22 H CA -1.036 54.897 56.048 -0.193 0.000 1.138 22 H CB 2.492 32.129 29.762 -0.208 0.000 1.816 22 H HN -0.846 7.207 8.280 -0.261 0.070 0.551 23 R N 1.510 121.902 120.500 -0.180 0.000 2.080 23 R HA -0.079 nan 4.340 nan 0.000 0.222 23 R C -1.392 174.631 176.300 -0.463 0.000 1.107 23 R CA 1.122 57.041 56.100 -0.301 0.000 0.980 23 R CB 1.746 31.905 30.300 -0.235 0.000 0.879 23 R HN 0.541 8.490 8.270 -0.190 0.207 0.439 24 Y N -10.353 109.636 120.300 -0.519 0.000 2.656 24 Y HA 0.668 nan 4.550 nan 0.000 0.334 24 Y C -2.771 172.939 175.900 -0.316 0.000 1.179 24 Y CA -2.266 55.496 58.100 -0.564 0.000 1.050 24 Y CB 2.237 40.086 38.460 -1.019 0.000 1.308 24 Y HN -0.725 7.199 8.280 -0.593 0.000 0.456 25 V N -0.544 119.289 119.914 -0.136 0.000 2.686 25 V HA 0.541 nan 4.120 nan 0.000 0.306 25 V C -1.240 174.602 176.094 -0.420 0.000 1.065 25 V CA -0.847 61.249 62.300 -0.340 0.000 0.894 25 V CB 2.893 34.502 31.823 -0.356 0.000 1.004 25 V HN 0.554 8.737 8.190 -0.013 0.000 0.424 26 T N 7.831 122.169 114.554 -0.359 0.000 2.925 26 T HA 0.897 nan 4.350 nan 0.000 0.285 26 T C -1.512 172.883 174.700 -0.508 0.000 1.021 26 T CA -1.524 60.458 62.100 -0.197 0.000 1.042 26 T CB 1.684 70.683 68.868 0.218 0.000 1.037 26 T HN 0.309 8.378 8.240 -0.285 0.000 0.481 27 F N 0.886 121.000 119.950 0.273 0.000 2.576 27 F HA 0.895 nan 4.527 nan 0.000 0.313 27 F C -1.985 173.990 175.800 0.292 0.000 1.078 27 F CA -1.610 56.557 58.000 0.278 0.000 0.921 27 F CB 4.158 43.396 39.000 0.397 0.000 1.232 27 F HN 0.422 8.940 8.300 0.362 0.000 0.459 28 K N -2.718 117.923 120.400 0.401 0.000 2.533 28 K HA 0.691 nan 4.320 nan 0.000 0.272 28 K C -1.123 175.611 176.600 0.225 0.000 0.985 28 K CA -1.571 54.920 56.287 0.340 0.000 0.876 28 K CB 3.499 36.117 32.500 0.198 0.000 1.452 28 K HN 0.863 9.322 8.250 0.349 0.000 0.439 29 M N -0.787 118.892 119.600 0.132 0.000 2.232 29 M HA 0.134 nan 4.480 nan 0.000 0.321 29 M C 0.397 176.730 176.300 0.055 0.000 1.101 29 M CA -0.453 54.854 55.300 0.013 0.000 1.181 29 M CB -0.616 31.932 32.600 -0.088 0.000 1.432 29 M HN 0.176 8.614 8.290 0.248 0.000 0.457 30 N N 0.484 119.204 118.700 0.035 0.000 2.374 30 N HA 0.064 nan 4.740 nan 0.000 0.284 30 N C 1.020 176.546 175.510 0.027 0.000 1.280 30 N CA -0.391 52.681 53.050 0.036 0.000 0.963 30 N CB 0.237 38.742 38.487 0.031 0.000 1.141 30 N HN 0.138 8.530 8.380 0.020 0.000 0.565 31 A N -1.760 121.074 122.820 0.023 0.000 1.969 31 A HA -0.097 nan 4.320 nan 0.000 0.218 31 A C 0.325 177.918 177.584 0.014 0.000 1.169 31 A CA 2.689 54.738 52.037 0.020 0.000 0.635 31 A CB -0.342 18.669 19.000 0.018 0.000 0.810 31 A HN 0.339 8.504 8.150 0.024 0.000 0.445 32 S N -3.226 112.480 115.700 0.010 0.000 2.575 32 S HA 0.002 nan 4.470 nan 0.000 0.215 32 S C 0.037 174.637 174.600 -0.001 0.000 0.966 32 S CA -0.532 57.671 58.200 0.005 0.000 0.911 32 S CB 0.310 63.513 63.200 0.005 0.000 0.780 32 S HN -0.214 8.190 8.310 0.012 -0.087 0.514 33 N N -0.187 118.511 118.700 -0.003 0.000 2.725 33 N HA -0.260 nan 4.740 nan 0.000 0.249 33 N C 0.068 175.564 175.510 -0.023 0.000 1.103 33 N CA 1.203 54.240 53.050 -0.021 0.000 0.707 33 N CB -1.307 37.167 38.487 -0.021 0.000 1.043 33 N HN -0.247 7.958 8.380 0.003 0.177 0.553 34 T N -8.014 106.533 114.554 -0.012 0.000 3.022 34 T HA 0.102 nan 4.350 nan 0.000 0.250 34 T C -0.947 173.748 174.700 -0.009 0.000 1.060 34 T CA 0.479 62.573 62.100 -0.010 0.000 1.013 34 T CB 1.751 70.617 68.868 -0.004 0.000 0.982 34 T HN 0.117 8.626 8.240 -0.004 -0.271 0.508 35 E N -0.761 119.436 120.200 -0.004 0.000 2.363 35 E HA 0.477 nan 4.350 nan 0.000 0.281 35 E C -3.042 173.571 176.600 0.022 0.000 0.953 35 E CA -0.399 56.004 56.400 0.005 0.000 0.778 35 E CB 4.110 33.819 29.700 0.015 0.000 1.220 35 E HN -0.568 8.023 8.360 -0.004 -0.234 0.431 36 V N 4.436 124.374 119.914 0.039 0.000 2.546 36 V HA 0.808 nan 4.120 nan 0.000 0.284 36 V C -1.978 174.196 176.094 0.134 0.000 1.050 36 V CA -1.627 60.736 62.300 0.104 0.000 0.981 36 V CB 1.516 33.450 31.823 0.185 0.000 0.990 36 V HN 0.570 8.675 8.190 0.023 0.099 0.474 37 V N 3.829 123.851 119.914 0.179 0.000 3.113 37 V HA 0.749 nan 4.120 nan 0.000 0.316 37 V C -1.103 175.158 176.094 0.278 0.000 1.125 37 V CA -2.918 59.492 62.300 0.183 0.000 1.026 37 V CB 3.028 34.918 31.823 0.112 0.000 1.080 37 V HN 1.049 9.242 8.190 0.184 0.107 0.444 38 V N 0.097 120.152 119.914 0.235 0.000 2.775 38 V HA 0.043 nan 4.120 nan 0.000 0.299 38 V C -0.367 175.745 176.094 0.030 0.000 1.062 38 V CA 1.474 63.875 62.300 0.168 0.000 1.063 38 V CB -0.249 31.636 31.823 0.102 0.000 0.994 38 V HN 0.369 8.668 8.190 0.181 0.000 0.483 39 E N 5.427 125.577 120.200 -0.084 0.000 2.629 39 E HA 0.121 nan 4.350 nan 0.000 0.197 39 E C -0.596 175.861 176.600 -0.238 0.000 0.955 39 E CA 0.059 56.337 56.400 -0.203 0.000 1.191 39 E CB 3.270 32.798 29.700 -0.288 0.000 1.175 39 E HN 0.428 8.695 8.360 -0.154 0.000 0.501 40 H N -0.664 118.352 119.070 -0.089 0.000 2.727 40 H HA 0.225 nan 4.556 nan 0.000 0.330 40 H C -1.726 173.422 175.328 -0.299 0.000 0.986 40 H CA -1.440 54.537 56.048 -0.118 0.000 1.251 40 H CB 2.060 31.839 29.762 0.028 0.000 1.493 40 H HN -0.589 7.602 8.280 -0.148 0.000 0.515 41 V N 5.398 125.175 119.914 -0.227 0.000 2.320 41 V HA 0.159 nan 4.120 nan 0.000 0.265 41 V C -0.192 175.549 176.094 -0.587 0.000 1.048 41 V CA -0.878 61.132 62.300 -0.485 0.000 0.865 41 V CB -1.085 30.450 31.823 -0.480 0.000 1.043 41 V HN 0.597 8.713 8.190 -0.122 0.000 0.474 42 G N 6.892 115.101 108.800 -0.984 0.000 2.364 42 G HA2 0.141 nan 3.960 nan 0.000 0.267 42 G HA3 0.141 nan 3.960 nan 0.000 0.267 42 G C -0.836 173.778 174.900 -0.478 0.000 1.233 42 G CA -0.474 43.998 45.100 -1.047 0.000 0.885 42 G HN 0.469 8.058 8.290 -1.167 0.000 0.490 43 G N 2.071 110.726 108.800 -0.242 0.000 2.651 43 G HA2 0.138 nan 3.960 nan 0.000 0.260 43 G HA3 0.138 nan 3.960 nan 0.000 0.260 43 G C -0.663 174.188 174.900 -0.082 0.000 1.216 43 G CA -2.240 42.812 45.100 -0.079 0.000 0.913 43 G HN 0.032 8.181 8.290 -0.235 0.000 0.535 44 P HA -0.185 nan 4.420 nan 0.000 0.219 44 P C 0.674 177.940 177.300 -0.057 0.000 1.146 44 P CA 2.332 65.389 63.100 -0.073 0.000 0.808 44 P CB 0.092 31.756 31.700 -0.061 0.000 0.779 45 N N -2.761 115.918 118.700 -0.036 0.000 2.336 45 N HA 0.070 nan 4.740 nan 0.000 0.189 45 N C -0.854 174.662 175.510 0.010 0.000 1.113 45 N CA -0.373 52.667 53.050 -0.016 0.000 0.858 45 N CB -0.007 38.473 38.487 -0.012 0.000 0.970 45 N HN -0.109 8.232 8.380 -0.035 0.017 0.471 46 A N 0.371 123.202 122.820 0.019 0.000 2.407 46 A HA 0.131 nan 4.320 nan 0.000 0.248 46 A C -0.260 177.413 177.584 0.147 0.000 1.082 46 A CA 0.157 52.250 52.037 0.094 0.000 0.785 46 A CB 0.916 20.007 19.000 0.153 0.000 1.020 46 A HN -0.622 7.451 8.150 -0.016 0.068 0.489 47 T N -1.913 112.742 114.554 0.168 0.000 2.881 47 T HA 0.319 nan 4.350 nan 0.000 0.278 47 T C 0.484 175.379 174.700 0.325 0.000 0.982 47 T CA -1.540 60.679 62.100 0.197 0.000 0.989 47 T CB 1.987 70.925 68.868 0.116 0.000 1.058 47 T HN -0.060 8.605 8.240 0.143 -0.339 0.529 48 Y N 2.513 122.938 120.300 0.209 0.000 2.333 48 Y HA -0.455 nan 4.550 nan 0.000 0.290 48 Y C 0.671 176.604 175.900 0.054 0.000 1.144 48 Y CA 4.551 62.697 58.100 0.077 0.000 1.228 48 Y CB 0.158 38.475 38.460 -0.238 0.000 0.985 48 Y HN 0.495 8.977 8.280 0.337 0.000 0.542 49 E N -1.151 119.105 120.200 0.093 0.000 2.072 49 E HA -0.405 nan 4.350 nan 0.000 0.191 49 E C 1.999 178.547 176.600 -0.086 0.000 0.985 49 E CA 2.962 59.355 56.400 -0.012 0.000 0.801 49 E CB -1.076 28.640 29.700 0.026 0.000 0.750 49 E HN 0.162 8.600 8.360 0.164 0.021 0.452 50 D N -0.841 119.555 120.400 -0.007 0.000 2.123 50 D HA -0.319 nan 4.640 nan 0.000 0.196 50 D C 2.510 178.761 176.300 -0.083 0.000 0.992 50 D CA 3.154 57.157 54.000 0.005 0.000 0.833 50 D CB -0.410 40.471 40.800 0.134 0.000 0.954 50 D HN -0.502 7.819 8.370 0.057 0.083 0.455 51 F N 0.199 119.882 119.950 -0.444 0.000 2.051 51 F HA -0.299 nan 4.527 nan 0.000 0.296 51 F C 1.685 177.142 175.800 -0.572 0.000 1.122 51 F CA 2.344 59.837 58.000 -0.845 0.000 1.201 51 F CB 0.323 38.650 39.000 -1.122 0.000 0.978 51 F HN -0.705 7.533 8.300 -0.096 0.004 0.472 52 K N -0.713 119.132 120.400 -0.926 0.000 1.991 52 K HA -0.424 nan 4.320 nan 0.000 0.212 52 K C 2.509 178.740 176.600 -0.614 0.000 1.049 52 K CA 3.261 58.990 56.287 -0.931 0.000 0.932 52 K CB 0.146 32.286 32.500 -0.599 0.000 0.717 52 K HN 0.068 7.922 8.250 -0.659 0.000 0.441 53 S N -2.469 113.008 115.700 -0.372 0.000 2.440 53 S HA -0.299 nan 4.470 nan 0.000 0.240 53 S C 1.208 175.671 174.600 -0.228 0.000 1.014 53 S CA 2.422 60.474 58.200 -0.246 0.000 0.980 53 S CB -0.212 62.896 63.200 -0.153 0.000 0.775 53 S HN 0.044 8.165 8.310 -0.316 0.000 0.499 54 Q N -1.174 118.465 119.800 -0.269 0.000 2.360 54 Q HA 0.117 nan 4.340 nan 0.000 0.202 54 Q C 0.004 175.896 176.000 -0.181 0.000 0.915 54 Q CA -0.737 54.965 55.803 -0.169 0.000 0.943 54 Q CB 0.509 29.180 28.738 -0.111 0.000 1.064 54 Q HN -0.688 7.326 8.270 -0.343 0.050 0.511 55 L N 2.089 123.081 121.223 -0.385 0.000 2.360 55 L HA 0.068 nan 4.340 nan 0.000 0.276 55 L C -1.955 174.846 176.870 -0.116 0.000 1.121 55 L CA -2.115 52.475 54.840 -0.417 0.000 0.845 55 L CB -0.181 41.254 42.059 -1.039 0.000 1.143 55 L HN -0.422 7.336 8.230 -0.489 0.179 0.452 56 P HA 0.025 nan 4.420 nan 0.000 0.267 56 P C 0.324 177.778 177.300 0.258 0.000 1.209 56 P CA -0.327 62.848 63.100 0.126 0.000 0.763 56 P CB 0.708 32.464 31.700 0.093 0.000 0.816 57 E N 4.033 124.326 120.200 0.154 0.000 2.150 57 E HA -0.298 nan 4.350 nan 0.000 0.193 57 E C 0.520 177.161 176.600 0.068 0.000 0.985 57 E CA 2.679 59.181 56.400 0.170 0.000 0.814 57 E CB 0.058 29.811 29.700 0.087 0.000 0.752 57 E HN 0.492 8.904 8.360 0.086 0.000 0.466 58 R N -2.672 117.840 120.500 0.020 0.000 2.767 58 R HA 0.194 nan 4.340 nan 0.000 0.377 58 R C -1.614 174.642 176.300 -0.074 0.000 1.151 58 R CA -0.694 55.381 56.100 -0.042 0.000 1.046 58 R CB -0.088 30.195 30.300 -0.027 0.000 1.404 58 R HN -0.484 7.790 8.270 0.037 0.018 0.580 59 D N -1.289 119.050 120.400 -0.102 0.000 2.609 59 D HA 0.324 nan 4.640 nan 0.000 0.239 59 D C -2.407 173.706 176.300 -0.313 0.000 1.229 59 D CA -0.643 53.264 54.000 -0.155 0.000 0.808 59 D CB 3.969 44.729 40.800 -0.067 0.000 1.448 59 D HN -0.772 7.500 8.370 -0.063 0.060 0.433 60 C N 0.007 118.990 119.300 -0.529 0.000 2.362 60 C HA 0.554 nan 4.460 nan 0.000 0.363 60 C C -1.184 173.209 174.990 -0.995 0.000 1.220 60 C CA -0.974 57.517 59.018 -0.878 0.000 2.379 60 C CB 1.775 28.839 27.740 -1.127 0.000 2.351 60 C HN 0.004 7.962 8.230 -0.453 0.000 0.582 61 R N -3.714 116.392 120.500 -0.656 0.000 2.733 61 R HA 0.570 nan 4.340 nan 0.000 0.272 61 R C -1.990 174.289 176.300 -0.034 0.000 1.029 61 R CA -2.151 53.802 56.100 -0.244 0.000 0.888 61 R CB 4.252 34.617 30.300 0.108 0.000 1.251 61 R HN 0.588 8.597 8.270 -0.435 0.000 0.464 62 Y N -2.247 118.268 120.300 0.358 0.000 2.598 62 Y HA 0.786 nan 4.550 nan 0.000 0.340 62 Y C -1.739 174.358 175.900 0.328 0.000 1.038 62 Y CA -2.088 56.175 58.100 0.272 0.000 1.100 62 Y CB 4.127 42.870 38.460 0.472 0.000 1.281 62 Y HN 0.031 8.568 8.280 0.427 0.000 0.488 63 A N -1.769 121.212 122.820 0.269 0.000 2.605 63 A HA 0.684 nan 4.320 nan 0.000 0.294 63 A C -2.430 175.280 177.584 0.210 0.000 1.062 63 A CA -0.216 51.985 52.037 0.273 0.000 0.682 63 A CB 3.619 22.762 19.000 0.237 0.000 1.278 63 A HN 0.550 8.559 8.150 -0.235 0.000 0.410 64 I N -0.500 120.245 120.570 0.292 0.000 2.436 64 I HA 0.761 nan 4.170 nan 0.000 0.289 64 I C -2.178 174.026 176.117 0.146 0.000 1.010 64 I CA -2.257 59.252 61.300 0.348 0.000 1.098 64 I CB 2.540 40.857 38.000 0.528 0.000 1.266 64 I HN 0.647 8.980 8.210 0.204 0.000 0.434 65 F N 8.596 128.568 119.950 0.037 0.000 2.496 65 F HA 0.291 nan 4.527 nan 0.000 0.341 65 F C -2.122 173.728 175.800 0.082 0.000 1.134 65 F CA -1.913 56.068 58.000 -0.032 0.000 0.968 65 F CB 3.171 42.072 39.000 -0.164 0.000 1.205 65 F HN 0.843 9.225 8.300 0.312 0.106 0.436 66 D N 9.609 130.024 120.400 0.026 0.000 2.498 66 D HA -0.029 nan 4.640 nan 0.000 0.229 66 D C -1.200 175.186 176.300 0.143 0.000 1.188 66 D CA -1.044 52.994 54.000 0.064 0.000 1.028 66 D CB -0.206 40.527 40.800 -0.113 0.000 1.087 66 D HN 0.484 8.695 8.370 -0.265 0.000 0.510 67 Y N 5.767 126.197 120.300 0.217 0.000 2.544 67 Y HA -0.283 nan 4.550 nan 0.000 0.330 67 Y C -1.910 173.820 175.900 -0.285 0.000 1.136 67 Y CA 1.007 59.128 58.100 0.035 0.000 1.417 67 Y CB 1.368 39.764 38.460 -0.106 0.000 1.229 67 Y HN -0.013 8.513 8.280 0.436 0.015 0.532 68 E N 5.596 125.410 120.200 -0.643 0.000 2.191 68 E HA 0.588 nan 4.350 nan 0.000 0.274 68 E C -1.765 174.451 176.600 -0.640 0.000 0.948 68 E CA -1.718 54.394 56.400 -0.480 0.000 0.802 68 E CB 1.935 31.462 29.700 -0.288 0.000 1.137 68 E HN -0.213 7.525 8.360 -1.036 0.000 0.397 69 F N 0.944 120.942 119.950 0.081 0.000 2.599 69 F HA 0.177 nan 4.527 nan 0.000 0.311 69 F C -0.782 175.051 175.800 0.055 0.000 1.076 69 F CA -1.411 56.644 58.000 0.092 0.000 0.937 69 F CB 4.404 43.472 39.000 0.115 0.000 1.282 69 F HN 0.423 8.768 8.300 0.075 0.000 0.460 70 Q N 1.393 121.353 119.800 0.267 0.000 2.560 70 Q HA 0.360 nan 4.340 nan 0.000 0.238 70 Q C -1.460 174.628 176.000 0.146 0.000 1.079 70 Q CA -0.833 55.061 55.803 0.152 0.000 0.866 70 Q CB 0.103 28.901 28.738 0.101 0.000 1.153 70 Q HN 0.295 8.747 8.270 0.304 0.000 0.530 71 V N 3.424 123.415 119.914 0.128 0.000 2.733 71 V HA 0.179 nan 4.120 nan 0.000 0.306 71 V C -0.690 175.419 176.094 0.025 0.000 1.084 71 V CA -0.553 61.778 62.300 0.051 0.000 0.905 71 V CB 2.718 34.521 31.823 -0.032 0.000 1.010 71 V HN 0.217 8.487 8.190 0.133 0.000 0.424 72 D N 5.811 126.214 120.400 0.006 0.000 2.347 72 D HA -0.395 nan 4.640 nan 0.000 0.587 72 D C 1.504 177.813 176.300 0.014 0.000 0.695 72 D CA 2.260 56.262 54.000 0.003 0.000 1.643 72 D CB -0.179 40.613 40.800 -0.013 0.000 0.231 72 D HN 0.451 8.821 8.370 0.000 0.000 0.328 73 G N -0.723 108.085 108.800 0.013 0.000 3.263 73 G HA2 -0.155 nan 3.960 nan 0.000 0.246 73 G HA3 -0.155 nan 3.960 nan 0.000 0.246 73 G C -0.871 174.053 174.900 0.040 0.000 0.982 73 G CA -0.832 44.282 45.100 0.023 0.000 1.897 73 G HN 0.276 8.567 8.290 0.002 0.000 0.624 74 G N 1.476 110.301 108.800 0.043 0.000 2.513 74 G HA2 -0.324 nan 3.960 nan 0.000 0.227 74 G HA3 -0.324 nan 3.960 nan 0.000 0.227 74 G C -1.979 172.967 174.900 0.077 0.000 1.176 74 G CA -0.241 44.892 45.100 0.055 0.000 0.967 74 G HN -0.102 8.107 8.290 0.035 0.102 0.587 75 Q N 3.056 122.911 119.800 0.092 0.000 2.320 75 Q HA 0.304 nan 4.340 nan 0.000 0.268 75 Q C -1.094 174.993 176.000 0.146 0.000 1.023 75 Q CA -0.970 54.905 55.803 0.120 0.000 0.744 75 Q CB 1.274 30.064 28.738 0.088 0.000 1.246 75 Q HN 0.146 8.467 8.270 0.084 0.000 0.462 76 R N 2.806 123.439 120.500 0.222 0.000 2.573 76 R HA 0.246 nan 4.340 nan 0.000 0.272 76 R C -1.597 174.860 176.300 0.261 0.000 1.009 76 R CA -2.560 53.691 56.100 0.251 0.000 1.059 76 R CB 2.830 33.302 30.300 0.287 0.000 1.112 76 R HN -0.163 8.279 8.270 0.288 0.000 0.517 77 N N -0.127 118.699 118.700 0.209 0.000 2.296 77 N HA 0.435 nan 4.740 nan 0.000 0.294 77 N C -1.311 174.319 175.510 0.200 0.000 1.033 77 N CA -0.325 52.808 53.050 0.138 0.000 0.839 77 N CB 2.910 41.418 38.487 0.035 0.000 1.395 77 N HN 0.167 8.665 8.380 0.197 0.000 0.479 78 K N 3.770 124.309 120.400 0.233 0.000 2.502 78 K HA 0.378 nan 4.320 nan 0.000 0.254 78 K C -1.709 175.038 176.600 0.245 0.000 0.947 78 K CA -2.378 54.066 56.287 0.263 0.000 0.834 78 K CB 2.060 34.776 32.500 0.359 0.000 1.112 78 K HN 0.766 9.136 8.250 0.199 0.000 0.427 79 I N 6.227 126.934 120.570 0.228 0.000 2.389 79 I HA -0.020 nan 4.170 nan 0.000 0.295 79 I C -1.256 175.040 176.117 0.298 0.000 1.117 79 I CA 0.274 61.734 61.300 0.268 0.000 1.317 79 I CB -0.796 37.380 38.000 0.293 0.000 1.431 79 I HN 0.418 9.067 8.210 0.209 -0.315 0.521 80 T N 10.149 124.892 114.554 0.314 0.000 2.743 80 T HA 0.507 nan 4.350 nan 0.000 0.292 80 T C -1.507 173.390 174.700 0.328 0.000 0.972 80 T CA -0.716 61.563 62.100 0.298 0.000 0.967 80 T CB 0.307 69.329 68.868 0.257 0.000 0.926 80 T HN 0.306 8.743 8.240 0.329 0.000 0.459 81 F N 8.761 128.826 119.950 0.192 0.000 2.404 81 F HA 0.607 nan 4.527 nan 0.000 0.345 81 F C -2.536 173.394 175.800 0.217 0.000 1.110 81 F CA -1.551 56.563 58.000 0.191 0.000 1.130 81 F CB 2.234 41.292 39.000 0.096 0.000 1.129 81 F HN 0.862 9.407 8.300 0.407 0.000 0.500 82 I N 6.848 127.155 120.570 -0.439 0.000 2.465 82 I HA 0.574 nan 4.170 nan 0.000 0.291 82 I C -2.149 173.804 176.117 -0.274 0.000 1.014 82 I CA -1.583 59.625 61.300 -0.154 0.000 1.093 82 I CB 2.962 41.033 38.000 0.118 0.000 1.267 82 I HN 0.731 8.476 8.210 -0.587 0.113 0.431 83 L N 5.004 126.256 121.223 0.048 0.000 2.272 83 L HA 0.583 nan 4.340 nan 0.000 0.289 83 L C -2.317 174.704 176.870 0.252 0.000 1.032 83 L CA -1.497 53.479 54.840 0.226 0.000 0.810 83 L CB 2.302 44.574 42.059 0.354 0.000 1.205 83 L HN 0.441 8.753 8.230 0.138 0.000 0.422 84 W N 8.115 129.402 121.300 -0.022 0.000 2.294 84 W HA 0.382 nan 4.660 nan 0.000 0.314 84 W C -2.527 173.898 176.519 -0.156 0.000 1.044 84 W CA -1.988 55.310 57.345 -0.079 0.000 1.284 84 W CB 2.309 31.703 29.460 -0.110 0.000 1.231 84 W HN 0.864 9.180 8.180 0.226 0.000 0.419 85 A N 9.684 132.158 122.820 -0.576 0.000 2.943 85 A HA 0.379 nan 4.320 nan 0.000 0.327 85 A C -3.161 173.977 177.584 -0.743 0.000 1.141 85 A CA -2.305 49.367 52.037 -0.608 0.000 0.773 85 A CB 0.526 19.375 19.000 -0.252 0.000 1.143 85 A HN 0.294 8.169 8.150 -0.458 0.000 0.463 86 P HA 0.027 nan 4.420 nan 0.000 0.271 86 P C -0.049 177.006 177.300 -0.409 0.000 1.220 86 P CA -0.488 62.108 63.100 -0.840 0.000 0.768 86 P CB 0.521 31.688 31.700 -0.888 0.000 0.848 87 D N 5.448 125.693 120.400 -0.258 0.000 2.315 87 D HA -0.315 nan 4.640 nan 0.000 0.211 87 D C 1.881 178.104 176.300 -0.129 0.000 0.977 87 D CA 3.379 57.287 54.000 -0.154 0.000 0.894 87 D CB -0.611 40.131 40.800 -0.097 0.000 0.910 87 D HN 0.085 8.308 8.370 -0.245 0.000 0.490 88 S N -0.933 114.683 115.700 -0.141 0.000 2.605 88 S HA 0.014 nan 4.470 nan 0.000 0.217 88 S C -1.145 173.390 174.600 -0.107 0.000 0.958 88 S CA 0.265 58.407 58.200 -0.098 0.000 0.919 88 S CB -0.297 62.862 63.200 -0.067 0.000 0.780 88 S HN -0.015 8.149 8.310 -0.172 0.042 0.507 89 A N 1.650 124.378 122.820 -0.154 0.000 2.322 89 A HA 0.306 nan 4.320 nan 0.000 0.269 89 A C -2.520 175.009 177.584 -0.091 0.000 1.094 89 A CA -2.393 49.558 52.037 -0.143 0.000 0.807 89 A CB -0.069 18.799 19.000 -0.220 0.000 1.047 89 A HN -0.342 7.515 8.150 -0.196 0.176 0.487 90 P HA 0.139 nan 4.420 nan 0.000 0.272 90 P C 0.750 178.031 177.300 -0.031 0.000 1.223 90 P CA -0.708 62.369 63.100 -0.037 0.000 0.784 90 P CB 0.569 32.256 31.700 -0.021 0.000 0.923 91 I N 0.631 121.187 120.570 -0.023 0.000 2.248 91 I HA -0.490 nan 4.170 nan 0.000 0.248 91 I C 1.782 177.899 176.117 -0.000 0.000 1.107 91 I CA 3.741 65.032 61.300 -0.015 0.000 1.373 91 I CB -0.183 37.810 38.000 -0.011 0.000 1.055 91 I HN 0.111 8.308 8.210 -0.022 0.000 0.418 92 K N 0.074 120.477 120.400 0.004 0.000 2.026 92 K HA -0.350 nan 4.320 nan 0.000 0.208 92 K C 2.220 178.843 176.600 0.038 0.000 1.048 92 K CA 3.781 60.077 56.287 0.016 0.000 0.929 92 K CB -0.616 31.892 32.500 0.013 0.000 0.713 92 K HN 0.149 8.392 8.250 -0.000 0.007 0.439 93 S N -0.959 114.767 115.700 0.043 0.000 2.368 93 S HA -0.281 nan 4.470 nan 0.000 0.225 93 S C 1.969 176.649 174.600 0.133 0.000 1.030 93 S CA 3.409 61.670 58.200 0.101 0.000 0.999 93 S CB -0.378 62.839 63.200 0.028 0.000 0.844 93 S HN -0.479 7.761 8.310 0.018 0.081 0.459 94 K N 1.327 121.745 120.400 0.031 0.000 1.991 94 K HA -0.425 nan 4.320 nan 0.000 0.212 94 K C 2.403 179.043 176.600 0.068 0.000 1.049 94 K CA 3.289 59.586 56.287 0.015 0.000 0.932 94 K CB -0.128 32.355 32.500 -0.029 0.000 0.717 94 K HN -0.246 8.003 8.250 -0.002 0.000 0.441 95 M N -0.800 118.827 119.600 0.046 0.000 2.089 95 M HA -0.528 nan 4.480 nan 0.000 0.257 95 M C 2.353 178.685 176.300 0.053 0.000 1.071 95 M CA 3.962 59.287 55.300 0.042 0.000 1.096 95 M CB 0.037 32.652 32.600 0.024 0.000 1.330 95 M HN 0.213 8.412 8.290 0.028 0.108 0.403 96 M N -1.783 117.848 119.600 0.052 0.000 2.059 96 M HA -0.491 nan 4.480 nan 0.000 0.259 96 M C 2.417 178.701 176.300 -0.026 0.000 1.072 96 M CA 4.139 59.434 55.300 -0.009 0.000 1.117 96 M CB -0.226 32.337 32.600 -0.063 0.000 1.320 96 M HN -0.306 8.024 8.290 0.066 0.000 0.408 97 Y N -2.567 117.730 120.300 -0.005 0.000 2.145 97 Y HA -0.441 nan 4.550 nan 0.000 0.286 97 Y C 2.882 178.873 175.900 0.152 0.000 1.145 97 Y CA 4.322 62.420 58.100 -0.002 0.000 1.148 97 Y CB -0.520 37.821 38.460 -0.198 0.000 0.981 97 Y HN -0.405 8.055 8.280 0.300 0.000 0.507 98 T N 2.133 116.830 114.554 0.238 0.000 2.652 98 T HA -0.419 nan 4.350 nan 0.000 0.267 98 T C 2.254 177.040 174.700 0.143 0.000 1.039 98 T CA 5.001 67.211 62.100 0.183 0.000 1.153 98 T CB -0.540 68.393 68.868 0.109 0.000 0.863 98 T HN 0.176 8.541 8.240 0.209 0.000 0.428 99 S N -0.127 115.630 115.700 0.095 0.000 2.465 99 S HA -0.212 nan 4.470 nan 0.000 0.241 99 S C 1.108 175.741 174.600 0.054 0.000 1.000 99 S CA 3.040 61.274 58.200 0.058 0.000 0.964 99 S CB -0.153 63.066 63.200 0.032 0.000 0.763 99 S HN 0.191 8.444 8.310 0.084 0.108 0.512 100 T N 2.046 116.656 114.554 0.094 0.000 3.129 100 T HA 0.307 nan 4.350 nan 0.000 0.267 100 T C 0.400 175.145 174.700 0.076 0.000 1.018 100 T CA 0.269 62.413 62.100 0.073 0.000 0.903 100 T CB 0.026 68.927 68.868 0.055 0.000 1.067 100 T HN -0.664 7.503 8.240 0.140 0.157 0.549 101 K N 1.553 122.032 120.400 0.131 0.000 2.057 101 K HA -0.357 nan 4.320 nan 0.000 0.206 101 K C 1.106 177.609 176.600 -0.162 0.000 1.050 101 K CA 3.842 60.158 56.287 0.048 0.000 0.935 101 K CB -0.541 32.097 32.500 0.230 0.000 0.715 101 K HN -0.542 7.803 8.250 0.159 0.000 0.439 102 D N -0.196 120.142 120.400 -0.104 0.000 2.117 102 D HA -0.205 nan 4.640 nan 0.000 0.197 102 D C 2.391 178.571 176.300 -0.200 0.000 0.987 102 D CA 3.301 57.212 54.000 -0.147 0.000 0.829 102 D CB -0.992 39.758 40.800 -0.083 0.000 0.961 102 D HN 0.417 8.764 8.370 -0.038 0.000 0.460 103 S N 0.430 116.025 115.700 -0.174 0.000 2.348 103 S HA -0.292 nan 4.470 nan 0.000 0.221 103 S C 2.075 176.507 174.600 -0.280 0.000 1.033 103 S CA 3.576 61.667 58.200 -0.182 0.000 1.010 103 S CB -0.555 62.566 63.200 -0.132 0.000 0.891 103 S HN -0.560 7.671 8.310 -0.132 0.000 0.442 104 I N 1.932 122.275 120.570 -0.379 0.000 2.208 104 I HA -0.479 nan 4.170 nan 0.000 0.245 104 I C 0.987 176.711 176.117 -0.654 0.000 1.097 104 I CA 3.312 64.290 61.300 -0.538 0.000 1.363 104 I CB -0.047 37.517 38.000 -0.727 0.000 1.051 104 I HN -0.829 7.174 8.210 -0.344 0.000 0.413 105 K N -1.558 118.418 120.400 -0.706 0.000 2.057 105 K HA -0.392 nan 4.320 nan 0.000 0.207 105 K C 1.880 178.215 176.600 -0.441 0.000 1.049 105 K CA 3.401 59.261 56.287 -0.711 0.000 0.931 105 K CB -0.254 31.878 32.500 -0.612 0.000 0.714 105 K HN -0.166 7.700 8.250 -0.641 0.000 0.440 106 K N -3.445 116.765 120.400 -0.317 0.000 2.228 106 K HA -0.142 nan 4.320 nan 0.000 0.202 106 K C 2.303 178.781 176.600 -0.202 0.000 1.051 106 K CA 2.052 58.211 56.287 -0.212 0.000 0.960 106 K CB 0.099 32.507 32.500 -0.152 0.000 0.743 106 K HN -0.324 7.739 8.250 -0.312 0.000 0.458 107 K N -2.246 118.002 120.400 -0.253 0.000 2.155 107 K HA -0.146 nan 4.320 nan 0.000 0.203 107 K C 1.784 178.227 176.600 -0.260 0.000 1.052 107 K CA 1.152 57.309 56.287 -0.216 0.000 0.948 107 K CB 0.282 32.642 32.500 -0.233 0.000 0.728 107 K HN -0.181 7.770 8.250 -0.302 0.118 0.448 108 L N 0.691 121.642 121.223 -0.454 0.000 2.648 108 L HA 0.086 nan 4.340 nan 0.000 0.238 108 L C -1.836 174.758 176.870 -0.461 0.000 1.316 108 L CA -1.070 53.295 54.840 -0.791 0.000 1.241 108 L CB -2.025 39.324 42.059 -1.184 0.000 1.499 108 L HN -0.362 7.453 8.230 -0.477 0.129 0.411 109 V N 2.526 122.385 119.914 -0.091 0.000 2.475 109 V HA -0.224 nan 4.120 nan 0.000 0.292 109 V C 0.883 177.142 176.094 0.274 0.000 1.003 109 V CA 2.033 64.369 62.300 0.061 0.000 1.120 109 V CB -1.014 30.854 31.823 0.075 0.000 0.937 109 V HN -0.563 7.508 8.190 -0.071 0.076 0.476 110 G N 5.145 114.077 108.800 0.221 0.000 2.273 110 G HA2 -0.196 nan 3.960 nan 0.000 0.162 110 G HA3 -0.196 nan 3.960 nan 0.000 0.162 110 G C -0.537 174.566 174.900 0.339 0.000 1.006 110 G CA -0.569 44.719 45.100 0.314 0.000 0.704 110 G HN 0.034 8.389 8.290 0.108 0.000 0.487 111 I N -0.136 120.571 120.570 0.229 0.000 2.892 111 I HA -0.199 nan 4.170 nan 0.000 0.287 111 I C -0.031 176.190 176.117 0.173 0.000 1.205 111 I CA 0.157 61.579 61.300 0.203 0.000 1.409 111 I CB -0.428 37.614 38.000 0.070 0.000 1.367 111 I HN -0.652 7.626 8.210 0.113 0.000 0.597 112 Q N 3.124 123.037 119.800 0.188 0.000 2.254 112 Q HA 0.130 nan 4.340 nan 0.000 0.259 112 Q C -0.916 175.170 176.000 0.143 0.000 0.815 112 Q CA 0.348 56.244 55.803 0.154 0.000 0.961 112 Q CB 2.665 31.502 28.738 0.166 0.000 1.140 112 Q HN 0.484 8.888 8.270 0.224 0.000 0.502 113 V N -0.590 119.427 119.914 0.171 0.000 2.851 113 V HA 0.239 nan 4.120 nan 0.000 0.307 113 V C -2.213 173.997 176.094 0.194 0.000 1.129 113 V CA -1.006 61.388 62.300 0.155 0.000 0.932 113 V CB 3.807 35.721 31.823 0.150 0.000 1.024 113 V HN -0.450 7.863 8.190 0.204 0.000 0.426 114 E N 4.042 124.349 120.200 0.178 0.000 2.238 114 E HA 0.829 nan 4.350 nan 0.000 0.267 114 E C -1.452 175.259 176.600 0.185 0.000 0.887 114 E CA -0.948 55.596 56.400 0.239 0.000 0.769 114 E CB 3.411 33.251 29.700 0.233 0.000 1.187 114 E HN -0.065 8.378 8.360 0.138 0.000 0.416 115 V N -2.585 117.448 119.914 0.198 0.000 3.012 115 V HA 0.531 nan 4.120 nan 0.000 0.307 115 V C -2.578 173.621 176.094 0.175 0.000 1.166 115 V CA -2.221 60.171 62.300 0.154 0.000 0.974 115 V CB 3.598 35.493 31.823 0.120 0.000 1.040 115 V HN 0.621 8.951 8.190 0.235 0.000 0.428 116 Q N 2.904 122.797 119.800 0.155 0.000 2.331 116 Q HA 0.768 nan 4.340 nan 0.000 0.267 116 Q C -1.821 174.274 176.000 0.159 0.000 1.006 116 Q CA -1.502 54.398 55.803 0.163 0.000 0.818 116 Q CB 3.041 31.860 28.738 0.136 0.000 1.276 116 Q HN 0.330 8.677 8.270 0.130 0.000 0.450 117 A N 6.181 129.134 122.820 0.222 0.000 2.319 117 A HA 0.552 nan 4.320 nan 0.000 0.310 117 A C -1.121 176.580 177.584 0.195 0.000 1.152 117 A CA -1.117 51.092 52.037 0.287 0.000 0.783 117 A CB 2.509 21.778 19.000 0.449 0.000 1.184 117 A HN 0.747 9.043 8.150 0.244 0.000 0.474 118 T N -2.921 111.680 114.554 0.079 0.000 3.044 118 T HA 0.282 nan 4.350 nan 0.000 0.260 118 T C -1.402 173.258 174.700 -0.067 0.000 1.019 118 T CA -0.832 61.201 62.100 -0.112 0.000 0.921 118 T CB 0.039 68.862 68.868 -0.076 0.000 1.053 118 T HN 0.685 9.324 8.240 0.113 -0.330 0.533 119 D N -1.622 118.874 120.400 0.160 0.000 2.713 119 D HA 0.039 nan 4.640 nan 0.000 0.306 119 D C -0.759 175.714 176.300 0.289 0.000 1.299 119 D CA -0.882 53.238 54.000 0.199 0.000 0.823 119 D CB 1.309 42.160 40.800 0.086 0.000 1.353 119 D HN -0.952 7.539 8.370 0.308 0.064 0.447 120 A N -1.518 121.413 122.820 0.185 0.000 1.892 120 A HA -0.254 nan 4.320 nan 0.000 0.218 120 A C 1.601 179.223 177.584 0.065 0.000 1.188 120 A CA 3.431 55.529 52.037 0.102 0.000 0.631 120 A CB -0.426 18.610 19.000 0.061 0.000 0.822 120 A HN 0.452 8.693 8.150 0.151 0.000 0.447 121 A N -2.983 119.875 122.820 0.063 0.000 1.968 121 A HA -0.195 nan 4.320 nan 0.000 0.217 121 A C 2.972 180.586 177.584 0.050 0.000 1.169 121 A CA 2.338 54.400 52.037 0.042 0.000 0.638 121 A CB -0.766 18.253 19.000 0.032 0.000 0.812 121 A HN -0.315 7.944 8.150 0.067 -0.069 0.446 122 E N -0.690 119.563 120.200 0.088 0.000 2.112 122 E HA -0.233 nan 4.350 nan 0.000 0.190 122 E C 1.528 178.196 176.600 0.114 0.000 0.979 122 E CA 2.405 58.866 56.400 0.102 0.000 0.814 122 E CB 0.389 30.168 29.700 0.132 0.000 0.762 122 E HN -0.181 8.431 8.360 0.110 -0.186 0.460 123 I N -2.962 117.681 120.570 0.122 0.000 3.793 123 I HA 0.013 nan 4.170 nan 0.000 0.315 123 I C -1.313 174.849 176.117 0.074 0.000 1.275 123 I CA -1.960 59.374 61.300 0.058 0.000 1.214 123 I CB 0.773 38.634 38.000 -0.231 0.000 1.018 123 I HN -0.434 7.865 8.210 0.148 0.000 0.439 124 S N 0.465 116.189 115.700 0.041 0.000 2.580 124 S HA -0.186 nan 4.470 nan 0.000 0.266 124 S C 0.739 175.309 174.600 -0.052 0.000 1.354 124 S CA -0.227 57.987 58.200 0.024 0.000 1.008 124 S CB 1.241 64.438 63.200 -0.006 0.000 0.898 124 S HN -0.848 7.294 8.310 0.036 0.190 0.555 125 E N 2.769 122.906 120.200 -0.105 0.000 2.150 125 E HA -0.375 nan 4.350 nan 0.000 0.193 125 E C 1.853 178.254 176.600 -0.331 0.000 0.985 125 E CA 3.697 59.845 56.400 -0.420 0.000 0.814 125 E CB -0.048 29.502 29.700 -0.250 0.000 0.752 125 E HN 0.642 8.998 8.360 -0.007 0.000 0.466 126 D N -0.219 120.081 120.400 -0.167 0.000 2.097 126 D HA -0.258 nan 4.640 nan 0.000 0.197 126 D C 1.809 178.025 176.300 -0.140 0.000 0.984 126 D CA 3.712 57.635 54.000 -0.128 0.000 0.826 126 D CB -0.568 40.191 40.800 -0.068 0.000 0.973 126 D HN -0.476 7.809 8.370 -0.111 0.019 0.460 127 A N -0.037 122.717 122.820 -0.111 0.000 1.842 127 A HA -0.327 nan 4.320 nan 0.000 0.217 127 A C 1.956 179.457 177.584 -0.139 0.000 1.206 127 A CA 3.273 55.260 52.037 -0.083 0.000 0.630 127 A CB -0.769 18.211 19.000 -0.032 0.000 0.839 127 A HN -0.470 7.626 8.150 -0.089 0.000 0.447 128 V N -1.203 118.591 119.914 -0.200 0.000 2.252 128 V HA -0.537 nan 4.120 nan 0.000 0.249 128 V C 2.256 178.070 176.094 -0.467 0.000 1.056 128 V CA 4.409 66.535 62.300 -0.289 0.000 1.022 128 V CB -1.190 30.432 31.823 -0.335 0.000 0.641 128 V HN -0.418 7.671 8.190 -0.168 0.000 0.445 129 S N -1.275 114.042 115.700 -0.639 0.000 2.370 129 S HA -0.469 nan 4.470 nan 0.000 0.226 129 S C 2.088 176.541 174.600 -0.245 0.000 1.033 129 S CA 3.994 61.776 58.200 -0.697 0.000 1.011 129 S CB -0.433 62.517 63.200 -0.417 0.000 0.852 129 S HN 0.323 8.181 8.310 -0.571 0.109 0.457 130 E N 2.686 122.777 120.200 -0.182 0.000 2.031 130 E HA -0.314 nan 4.350 nan 0.000 0.193 130 E C 2.807 179.349 176.600 -0.097 0.000 0.994 130 E CA 2.711 59.044 56.400 -0.111 0.000 0.800 130 E CB -0.037 29.611 29.700 -0.087 0.000 0.752 130 E HN -0.326 7.899 8.360 -0.205 0.012 0.447 131 R N -1.231 119.214 120.500 -0.092 0.000 2.189 131 R HA -0.225 nan 4.340 nan 0.000 0.218 131 R C 2.342 178.629 176.300 -0.023 0.000 1.074 131 R CA 2.080 58.152 56.100 -0.047 0.000 0.991 131 R CB -0.418 29.869 30.300 -0.022 0.000 0.883 131 R HN -0.161 8.040 8.270 -0.116 0.000 0.457 132 A N -1.469 121.329 122.820 -0.036 0.000 1.948 132 A HA -0.197 nan 4.320 nan 0.000 0.220 132 A C 0.637 178.292 177.584 0.118 0.000 1.177 132 A CA 2.421 54.518 52.037 0.099 0.000 0.636 132 A CB -0.333 18.769 19.000 0.171 0.000 0.815 132 A HN 0.118 8.074 8.150 -0.123 0.121 0.449 133 K N -2.266 118.098 120.400 -0.060 0.000 2.598 133 K HA 0.191 nan 4.320 nan 0.000 0.226 133 K C -1.009 175.536 176.600 -0.092 0.000 1.156 133 K CA -1.419 54.772 56.287 -0.160 0.000 1.122 133 K CB -1.185 31.062 32.500 -0.422 0.000 1.739 133 K HN -0.469 7.720 8.250 -0.099 0.002 0.472 134 K N 0.000 120.383 120.400 -0.028 0.000 2.780 134 K HA 0.000 nan 4.320 nan 0.000 0.191 134 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 134 K CB 0.000 32.506 32.500 0.010 0.000 1.064 134 K HN 0.000 8.177 8.250 0.005 0.076 0.543