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 2vht_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQAL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXXXXXX XXQTVIKNDE LESVLRRLT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.089 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.121 0.000 1.302 2 I N -0.558 119.939 120.570 -0.121 0.000 2.638 2 I HA 0.496 4.666 4.170 0.000 0.000 0.286 2 I C -0.740 175.205 176.117 -0.287 0.000 1.088 2 I CA -0.148 61.099 61.300 -0.089 0.000 1.397 2 I CB 0.575 38.546 38.000 -0.048 0.000 1.414 2 I HN 0.547 nan 8.210 nan 0.000 0.566 3 H N 5.445 124.468 119.070 -0.079 0.000 2.637 3 H HA 0.584 5.140 4.556 0.000 0.000 0.363 3 H C -0.969 174.100 175.328 -0.431 0.000 1.131 3 H CA -0.667 55.226 56.048 -0.257 0.000 1.183 3 H CB 2.486 32.082 29.762 -0.277 0.000 1.637 3 H HN 0.495 nan 8.280 nan 0.000 0.531 4 L N 3.204 124.181 121.223 -0.410 0.000 2.329 4 L HA 0.386 4.726 4.340 0.000 0.000 0.279 4 L C -1.086 175.511 176.870 -0.455 0.000 1.014 4 L CA -0.702 53.948 54.840 -0.317 0.000 0.814 4 L CB 0.884 42.861 42.059 -0.137 0.000 1.257 4 L HN 0.465 nan 8.230 nan 0.000 0.424 5 Y N 0.065 120.428 120.300 0.105 0.000 2.545 5 Y HA 0.479 5.029 4.550 0.000 0.000 0.348 5 Y C -0.420 175.528 175.900 0.080 0.000 1.002 5 Y CA -1.326 56.848 58.100 0.123 0.000 1.039 5 Y CB 1.804 40.384 38.460 0.200 0.000 1.271 5 Y HN 0.629 nan 8.280 nan 0.000 0.467 6 D N -0.488 120.072 120.400 0.267 0.000 2.654 6 D HA 0.619 5.259 4.640 0.000 0.000 0.255 6 D C 0.801 177.206 176.300 0.175 0.000 1.101 6 D CA -0.495 53.602 54.000 0.160 0.000 1.116 6 D CB 0.811 41.674 40.800 0.105 0.000 1.348 6 D HN 0.563 nan 8.370 nan 0.000 0.609 7 A N 0.097 122.981 122.820 0.107 0.000 1.884 7 A HA -0.291 4.029 4.320 0.000 0.000 0.219 7 A C 1.836 179.508 177.584 0.147 0.000 1.197 7 A CA 2.192 54.294 52.037 0.108 0.000 0.637 7 A CB -0.947 18.089 19.000 0.060 0.000 0.827 7 A HN 0.588 nan 8.150 nan 0.000 0.450 8 K N 0.043 120.512 120.400 0.114 0.000 2.001 8 K HA -0.118 4.202 4.320 0.000 0.000 0.208 8 K C 2.501 179.169 176.600 0.113 0.000 1.048 8 K CA 1.766 58.109 56.287 0.094 0.000 0.932 8 K CB -0.288 32.253 32.500 0.068 0.000 0.715 8 K HN 0.663 nan 8.250 nan 0.000 0.437 9 S N 0.648 116.443 115.700 0.158 0.000 2.402 9 S HA -0.158 4.312 4.470 0.000 0.000 0.229 9 S C 1.960 176.689 174.600 0.215 0.000 1.021 9 S CA 0.765 59.080 58.200 0.192 0.000 0.974 9 S CB -0.571 62.773 63.200 0.241 0.000 0.800 9 S HN 0.305 nan 8.310 nan 0.000 0.484 10 F N 3.116 123.111 119.950 0.075 0.000 2.102 10 F HA 0.082 4.609 4.527 0.000 0.000 0.298 10 F C 2.565 178.300 175.800 -0.108 0.000 1.105 10 F CA 0.931 58.848 58.000 -0.138 0.000 1.239 10 F CB -0.913 37.984 39.000 -0.170 0.000 0.991 10 F HN 0.281 nan 8.300 nan 0.000 0.474 11 A N 0.942 123.774 122.820 0.020 0.000 1.978 11 A HA -0.256 4.064 4.320 0.000 0.000 0.220 11 A C 2.229 179.725 177.584 -0.146 0.000 1.170 11 A CA 2.089 54.088 52.037 -0.063 0.000 0.636 11 A CB -0.888 18.131 19.000 0.032 0.000 0.810 11 A HN 0.615 nan 8.150 nan 0.000 0.448 12 K N -0.756 119.584 120.400 -0.100 0.000 2.361 12 K HA 0.112 4.432 4.320 0.000 0.000 0.196 12 K C 1.748 178.273 176.600 -0.125 0.000 1.039 12 K CA 0.852 57.088 56.287 -0.085 0.000 1.001 12 K CB -0.340 32.145 32.500 -0.026 0.000 0.795 12 K HN 0.297 nan 8.250 nan 0.000 0.495 13 L N 2.088 123.188 121.223 -0.204 0.000 1.994 13 L HA -0.084 4.256 4.340 0.000 0.000 0.208 13 L C 2.425 179.114 176.870 -0.301 0.000 1.071 13 L CA 1.486 56.174 54.840 -0.253 0.000 0.745 13 L CB -0.344 41.500 42.059 -0.359 0.000 0.892 13 L HN 0.077 nan 8.230 nan 0.000 0.431 14 R N 0.103 120.329 120.500 -0.457 0.000 2.096 14 R HA -0.153 4.187 4.340 0.000 0.000 0.240 14 R C 2.241 178.461 176.300 -0.133 0.000 1.139 14 R CA 1.527 57.433 56.100 -0.323 0.000 0.952 14 R CB -1.444 28.624 30.300 -0.387 0.000 0.854 14 R HN 0.573 nan 8.270 nan 0.000 0.436 15 A N 1.092 123.830 122.820 -0.137 0.000 1.903 15 A HA -0.197 4.123 4.320 0.000 0.000 0.219 15 A C 2.401 179.977 177.584 -0.012 0.000 1.191 15 A CA 2.380 54.372 52.037 -0.075 0.000 0.638 15 A CB -0.659 18.291 19.000 -0.083 0.000 0.823 15 A HN 0.418 nan 8.150 nan 0.000 0.451 16 A N -1.288 121.504 122.820 -0.047 0.000 1.929 16 A HA -0.116 4.204 4.320 0.000 0.000 0.216 16 A C 2.110 179.672 177.584 -0.036 0.000 1.176 16 A CA 1.477 53.492 52.037 -0.038 0.000 0.628 16 A CB -0.483 18.479 19.000 -0.063 0.000 0.816 16 A HN 0.645 nan 8.150 nan 0.000 0.444 17 Q N -1.904 117.861 119.800 -0.058 0.000 2.084 17 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 17 Q C 1.975 177.999 176.000 0.040 0.000 0.978 17 Q CA 1.814 57.580 55.803 -0.060 0.000 0.844 17 Q CB -0.361 28.318 28.738 -0.097 0.000 0.898 17 Q HN 0.808 nan 8.270 nan 0.000 0.426 18 Y N 0.897 121.192 120.300 -0.009 0.000 2.128 18 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 18 Y C 2.255 178.250 175.900 0.159 0.000 1.154 18 Y CA 1.524 59.694 58.100 0.116 0.000 1.149 18 Y CB -0.433 38.062 38.460 0.058 0.000 0.976 18 Y HN 0.106 nan 8.280 nan 0.000 0.505 19 A N 0.413 123.407 122.820 0.290 0.000 1.940 19 A HA -0.202 4.118 4.320 0.000 0.000 0.219 19 A C 2.404 180.021 177.584 0.055 0.000 1.176 19 A CA 1.994 54.133 52.037 0.170 0.000 0.631 19 A CB -1.543 17.517 19.000 0.100 0.000 0.814 19 A HN 0.621 nan 8.150 nan 0.000 0.446 20 A N -1.891 120.930 122.820 0.002 0.000 1.978 20 A HA -0.025 4.295 4.320 0.000 0.000 0.220 20 A C 1.977 179.539 177.584 -0.036 0.000 1.170 20 A CA 1.756 53.751 52.037 -0.070 0.000 0.636 20 A CB -0.493 18.401 19.000 -0.176 0.000 0.810 20 A HN 0.753 nan 8.150 nan 0.000 0.448 21 F N -1.703 118.131 119.950 -0.193 0.000 2.453 21 F HA 0.153 4.680 4.527 0.000 0.000 0.284 21 F C 2.339 177.946 175.800 -0.321 0.000 1.065 21 F CA 0.987 58.815 58.000 -0.287 0.000 1.411 21 F CB 0.032 38.776 39.000 -0.428 0.000 1.131 21 F HN 0.269 nan 8.300 nan 0.000 0.582 22 H N -0.998 117.958 119.070 -0.190 0.000 2.448 22 H HA 0.032 4.588 4.556 0.000 0.000 0.292 22 H C 1.992 177.224 175.328 -0.159 0.000 1.035 22 H CA 2.006 57.906 56.048 -0.246 0.000 1.349 22 H CB -0.140 29.439 29.762 -0.305 0.000 1.425 22 H HN 0.388 nan 8.280 nan 0.000 0.539 23 T N -2.575 111.996 114.554 0.029 0.000 2.987 23 T HA 0.038 4.388 4.350 0.000 0.000 0.248 23 T C 0.523 175.218 174.700 -0.008 0.000 0.997 23 T CA -0.373 61.744 62.100 0.028 0.000 1.013 23 T CB 0.190 69.106 68.868 0.081 0.000 1.077 23 T HN -0.128 nan 8.240 nan 0.000 0.483 24 D N 2.848 123.239 120.400 -0.015 0.000 2.419 24 D HA 0.474 5.114 4.640 0.000 0.000 0.236 24 D C 0.365 176.656 176.300 -0.014 0.000 1.165 24 D CA 0.345 54.343 54.000 -0.002 0.000 0.882 24 D CB 0.668 41.476 40.800 0.013 0.000 1.201 24 D HN 0.628 nan 8.370 nan 0.000 0.443 25 A N 3.044 125.871 122.820 0.013 0.000 2.520 25 A HA 0.287 4.607 4.320 0.000 0.000 0.245 25 A C -2.097 175.499 177.584 0.019 0.000 1.072 25 A CA -0.917 51.127 52.037 0.013 0.000 0.761 25 A CB -0.268 18.749 19.000 0.029 0.000 1.004 25 A HN 0.310 nan 8.150 nan 0.000 0.499 26 P HA 0.231 nan 4.420 nan 0.000 0.263 26 P C 1.063 178.393 177.300 0.051 0.000 1.195 26 P CA 1.849 64.953 63.100 0.008 0.000 0.762 26 P CB 0.618 32.317 31.700 -0.001 0.000 0.799 27 G N 2.655 111.506 108.800 0.085 0.000 2.179 27 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 27 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 27 G C 1.209 176.224 174.900 0.192 0.000 0.977 27 G CA 0.572 45.747 45.100 0.124 0.000 0.641 27 G HN 0.571 nan 8.290 nan 0.000 0.533 28 S N -1.310 114.494 115.700 0.174 0.000 2.436 28 S HA -0.019 4.451 4.470 0.000 0.000 0.228 28 S C 1.851 176.591 174.600 0.234 0.000 1.014 28 S CA 1.210 59.513 58.200 0.170 0.000 0.950 28 S CB -0.491 62.785 63.200 0.127 0.000 0.784 28 S HN 0.748 nan 8.310 nan 0.000 0.504 29 W N 1.429 122.786 121.300 0.095 0.000 2.381 29 W HA -0.120 4.540 4.660 -0.000 0.000 0.301 29 W C 1.812 178.412 176.519 0.136 0.000 1.205 29 W CA 0.847 58.255 57.345 0.104 0.000 1.285 29 W CB -0.434 29.072 29.460 0.078 0.000 1.133 29 W HN 0.381 nan 8.180 nan 0.000 0.521 30 F N 2.375 122.365 119.950 0.066 0.000 2.126 30 F HA -0.283 4.244 4.527 0.000 0.000 0.299 30 F C 1.918 177.636 175.800 -0.137 0.000 1.096 30 F CA 2.544 60.509 58.000 -0.058 0.000 1.255 30 F CB -0.728 38.285 39.000 0.021 0.000 0.997 30 F HN -0.247 nan 8.300 nan 0.000 0.479 31 D N -1.065 119.345 120.400 0.017 0.000 2.117 31 D HA -0.227 4.413 4.640 0.000 0.000 0.197 31 D C 2.295 178.461 176.300 -0.224 0.000 0.987 31 D CA 1.582 55.529 54.000 -0.088 0.000 0.829 31 D CB -0.700 40.128 40.800 0.047 0.000 0.961 31 D HN 0.492 nan 8.370 nan 0.000 0.460 32 H N 0.090 118.962 119.070 -0.331 0.000 2.387 32 H HA -0.095 4.461 4.556 0.000 0.000 0.299 32 H C 1.713 176.703 175.328 -0.565 0.000 1.090 32 H CA 2.057 57.849 56.048 -0.426 0.000 1.332 32 H CB 0.271 29.729 29.762 -0.507 0.000 1.386 32 H HN 0.227 nan 8.280 nan 0.000 0.516 33 T N -2.169 111.880 114.554 -0.842 0.000 3.023 33 T HA 0.012 4.362 4.350 0.000 0.000 0.266 33 T C 2.197 176.477 174.700 -0.700 0.000 1.093 33 T CA 0.841 62.420 62.100 -0.867 0.000 1.129 33 T CB -0.260 68.103 68.868 -0.842 0.000 0.899 33 T HN 0.160 nan 8.240 nan 0.000 0.491 34 S N 1.569 116.858 115.700 -0.685 0.000 2.382 34 S HA 0.070 4.540 4.470 0.000 0.000 0.228 34 S C 2.393 176.754 174.600 -0.397 0.000 1.027 34 S CA 1.063 58.931 58.200 -0.554 0.000 0.991 34 S CB -1.003 61.865 63.200 -0.552 0.000 0.823 34 S HN 0.752 nan 8.310 nan 0.000 0.469 35 G N 1.195 109.759 108.800 -0.393 0.000 2.408 35 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 35 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 35 G C 1.381 176.089 174.900 -0.320 0.000 1.150 35 G CA 0.884 45.800 45.100 -0.308 0.000 0.776 35 G HN 0.442 nan 8.290 nan 0.000 0.542 36 V N 0.596 120.245 119.914 -0.442 0.000 2.548 36 V HA -0.006 4.114 4.120 0.000 0.000 0.249 36 V C 2.801 178.726 176.094 -0.281 0.000 1.055 36 V CA 1.008 63.080 62.300 -0.380 0.000 1.065 36 V CB -0.232 31.296 31.823 -0.492 0.000 0.681 36 V HN 0.312 nan 8.190 nan 0.000 0.462 37 L N -0.405 120.633 121.223 -0.308 0.000 2.109 37 L HA -0.112 4.228 4.340 0.000 0.000 0.207 37 L C 2.462 179.237 176.870 -0.159 0.000 1.086 37 L CA 1.417 56.126 54.840 -0.220 0.000 0.760 37 L CB -0.406 41.509 42.059 -0.241 0.000 0.910 37 L HN 0.327 nan 8.230 nan 0.000 0.437 38 E N -0.485 119.610 120.200 -0.175 0.000 2.347 38 E HA -0.132 4.218 4.350 0.000 0.000 0.196 38 E C 1.750 178.289 176.600 -0.102 0.000 1.008 38 E CA 1.070 57.393 56.400 -0.128 0.000 0.852 38 E CB 0.116 29.738 29.700 -0.131 0.000 0.783 38 E HN 0.420 nan 8.360 nan 0.000 0.505 39 S N -0.285 115.347 115.700 -0.115 0.000 2.660 39 S HA 0.134 4.604 4.470 0.000 0.000 0.227 39 S C 0.380 174.939 174.600 -0.067 0.000 0.948 39 S CA -0.543 57.605 58.200 -0.087 0.000 0.948 39 S CB 0.255 63.397 63.200 -0.096 0.000 0.779 39 S HN -0.140 nan 8.310 nan 0.000 0.487 40 V N 2.525 122.400 119.914 -0.065 0.000 2.481 40 V HA 0.362 4.482 4.120 0.000 0.000 0.286 40 V C -0.096 175.983 176.094 -0.026 0.000 1.042 40 V CA -0.834 61.441 62.300 -0.041 0.000 0.928 40 V CB 1.149 32.947 31.823 -0.040 0.000 0.986 40 V HN 0.355 nan 8.190 nan 0.000 0.462 41 E N 2.782 122.978 120.200 -0.008 0.000 2.414 41 E HA 0.122 4.472 4.350 0.000 0.000 0.263 41 E C -0.426 176.179 176.600 0.008 0.000 1.000 41 E CA -0.075 56.328 56.400 0.004 0.000 0.914 41 E CB 0.000 29.713 29.700 0.022 0.000 0.948 41 E HN 0.665 nan 8.360 nan 0.000 0.444 42 D N 1.531 121.935 120.400 0.006 0.000 2.478 42 D HA 0.270 4.910 4.640 0.000 0.000 0.234 42 D C 1.408 177.723 176.300 0.026 0.000 1.154 42 D CA 1.361 55.365 54.000 0.007 0.000 0.874 42 D CB 0.352 41.155 40.800 0.005 0.000 1.198 42 D HN 0.589 nan 8.370 nan 0.000 0.455 43 G N 1.171 109.980 108.800 0.015 0.000 2.363 43 G HA2 -0.317 3.643 3.960 0.000 0.000 0.238 43 G HA3 -0.317 3.643 3.960 0.000 0.000 0.238 43 G C 0.619 175.504 174.900 -0.024 0.000 1.062 43 G CA 0.360 45.479 45.100 0.033 0.000 0.629 43 G HN 0.687 nan 8.290 nan 0.000 0.514 44 T N 4.550 119.092 114.554 -0.020 0.000 2.867 44 T HA 0.442 4.792 4.350 0.000 0.000 0.297 44 T C -2.141 172.422 174.700 -0.229 0.000 0.989 44 T CA 0.008 62.028 62.100 -0.134 0.000 1.159 44 T CB 1.314 70.175 68.868 -0.012 0.000 0.928 44 T HN 0.210 nan 8.240 nan 0.000 0.538 45 P HA 0.102 nan 4.420 nan 0.000 0.267 45 P C 0.746 177.976 177.300 -0.116 0.000 1.205 45 P CA -0.191 62.735 63.100 -0.289 0.000 0.765 45 P CB 0.535 31.988 31.700 -0.411 0.000 0.828 46 V N 1.421 121.327 119.914 -0.014 0.000 3.484 46 V HA 0.381 4.501 4.120 0.000 0.000 0.252 46 V C 0.179 176.378 176.094 0.176 0.000 1.282 46 V CA 0.319 62.690 62.300 0.118 0.000 1.104 46 V CB -0.079 31.848 31.823 0.173 0.000 0.868 46 V HN 0.273 nan 8.190 nan 0.000 0.457 47 L N 1.378 122.616 121.223 0.024 0.000 2.464 47 L HA 0.933 5.273 4.340 0.000 0.000 0.266 47 L C -0.709 176.109 176.870 -0.086 0.000 0.965 47 L CA -0.340 54.395 54.840 -0.176 0.000 0.833 47 L CB 1.770 43.586 42.059 -0.405 0.000 1.296 47 L HN 0.281 nan 8.230 nan 0.000 0.405 48 A N 5.796 128.523 122.820 -0.155 0.000 2.356 48 A HA 0.830 5.150 4.320 0.000 0.000 0.310 48 A C -1.342 176.196 177.584 -0.076 0.000 1.075 48 A CA -0.422 51.564 52.037 -0.085 0.000 0.746 48 A CB 1.082 20.012 19.000 -0.116 0.000 1.221 48 A HN 0.784 nan 8.150 nan 0.000 0.443 49 I N 1.549 122.118 120.570 -0.003 0.000 2.730 49 I HA 0.648 4.818 4.170 0.000 0.000 0.298 49 I C 0.539 176.691 176.117 0.057 0.000 1.089 49 I CA -0.746 60.550 61.300 -0.008 0.000 1.041 49 I CB 2.070 40.033 38.000 -0.062 0.000 1.235 49 I HN 0.754 nan 8.210 nan 0.000 0.423 50 G N 6.055 114.906 108.800 0.084 0.000 2.364 50 G HA2 0.455 4.415 3.960 0.000 0.000 0.267 50 G HA3 0.455 4.415 3.960 0.000 0.000 0.267 50 G C -0.072 174.976 174.900 0.247 0.000 1.233 50 G CA -0.280 44.914 45.100 0.157 0.000 0.885 50 G HN 0.591 nan 8.290 nan 0.000 0.490 51 V N 1.083 121.154 119.914 0.261 0.000 3.556 51 V HA 0.426 4.546 4.120 0.000 0.000 0.292 51 V C 1.495 177.810 176.094 0.368 0.000 1.030 51 V CA -0.185 62.323 62.300 0.347 0.000 1.009 51 V CB 1.114 33.128 31.823 0.318 0.000 1.242 51 V HN 0.796 nan 8.190 nan 0.000 0.431 52 E N 0.580 121.006 120.200 0.377 0.000 2.130 52 E HA -0.205 4.145 4.350 0.000 0.000 0.196 52 E C 2.125 178.751 176.600 0.045 0.000 0.998 52 E CA 1.948 58.428 56.400 0.134 0.000 0.806 52 E CB -0.134 29.656 29.700 0.149 0.000 0.738 52 E HN 1.003 nan 8.360 nan 0.000 0.459 53 S N -1.669 114.074 115.700 0.072 0.000 2.428 53 S HA 0.030 4.500 4.470 0.000 0.000 0.230 53 S C 1.679 176.292 174.600 0.022 0.000 1.014 53 S CA 0.909 59.120 58.200 0.018 0.000 0.957 53 S CB 0.418 63.604 63.200 -0.023 0.000 0.784 53 S HN 0.493 nan 8.310 nan 0.000 0.499 54 G N 0.698 109.536 108.800 0.063 0.000 2.253 54 G HA2 -0.160 3.800 3.960 0.000 0.000 0.209 54 G HA3 -0.160 3.800 3.960 0.000 0.000 0.209 54 G C -0.311 174.631 174.900 0.071 0.000 0.997 54 G CA -0.042 45.100 45.100 0.072 0.000 0.640 54 G HN 0.502 nan 8.290 nan 0.000 0.496 55 D N 1.224 121.651 120.400 0.046 0.000 2.390 55 D HA 0.514 5.154 4.640 0.000 0.000 0.236 55 D C 0.705 177.109 176.300 0.173 0.000 1.189 55 D CA 1.193 55.229 54.000 0.061 0.000 0.887 55 D CB 1.198 41.941 40.800 -0.094 0.000 1.198 55 D HN 0.774 nan 8.370 nan 0.000 0.444 56 A N 1.360 124.298 122.820 0.196 0.000 2.337 56 A HA 0.624 4.944 4.320 0.000 0.000 0.329 56 A C 0.040 177.710 177.584 0.143 0.000 1.146 56 A CA -0.782 51.345 52.037 0.151 0.000 0.800 56 A CB 0.610 19.656 19.000 0.076 0.000 1.220 56 A HN 0.533 nan 8.150 nan 0.000 0.472 57 I N -0.163 120.429 120.570 0.036 0.000 2.577 57 I HA 0.841 5.011 4.170 0.000 0.000 0.305 57 I C -0.770 175.205 176.117 -0.236 0.000 0.986 57 I CA -0.978 60.216 61.300 -0.178 0.000 1.189 57 I CB 1.703 39.542 38.000 -0.270 0.000 1.355 57 I HN 0.248 nan 8.210 nan 0.000 0.476 58 V N 4.090 123.728 119.914 -0.460 0.000 2.823 58 V HA 0.570 4.690 4.120 0.000 0.000 0.312 58 V C -0.756 174.946 176.094 -0.653 0.000 1.072 58 V CA -0.421 61.655 62.300 -0.373 0.000 0.937 58 V CB 1.900 33.575 31.823 -0.246 0.000 1.013 58 V HN 0.610 nan 8.190 nan 0.000 0.430 59 F N 1.602 121.458 119.950 -0.157 0.000 2.603 59 F HA 0.597 5.124 4.527 0.000 0.000 0.317 59 F C 0.132 175.861 175.800 -0.119 0.000 1.066 59 F CA -0.821 57.100 58.000 -0.132 0.000 0.941 59 F CB 1.708 40.632 39.000 -0.126 0.000 1.291 59 F HN 0.682 nan 8.300 nan 0.000 0.472 60 D N 0.554 121.009 120.400 0.092 0.000 2.506 60 D HA 0.159 4.799 4.640 0.000 0.000 0.272 60 D C 0.728 177.064 176.300 0.059 0.000 1.214 60 D CA -0.582 53.436 54.000 0.031 0.000 1.067 60 D CB 0.608 41.404 40.800 -0.007 0.000 1.117 60 D HN 0.671 nan 8.370 nan 0.000 0.578 61 K N -0.390 120.023 120.400 0.022 0.000 2.280 61 K HA -0.126 4.194 4.320 0.000 0.000 0.202 61 K C 0.567 177.163 176.600 -0.007 0.000 1.047 61 K CA 1.173 57.464 56.287 0.006 0.000 0.942 61 K CB -0.587 31.896 32.500 -0.028 0.000 0.739 61 K HN 0.328 nan 8.250 nan 0.000 0.457 62 N N 0.643 119.345 118.700 0.003 0.000 2.276 62 N HA 0.205 4.945 4.740 0.000 0.000 0.212 62 N C -0.410 175.106 175.510 0.011 0.000 1.127 62 N CA 0.310 53.357 53.050 -0.006 0.000 0.834 62 N CB 0.830 39.314 38.487 -0.005 0.000 1.014 62 N HN 0.358 nan 8.380 nan 0.000 0.491 63 A N 0.235 123.076 122.820 0.035 0.000 2.860 63 A HA -0.208 4.112 4.320 0.000 0.000 0.267 63 A C -0.067 177.641 177.584 0.207 0.000 1.421 63 A CA 0.789 52.860 52.037 0.057 0.000 0.831 63 A CB -1.353 17.603 19.000 -0.074 0.000 1.041 63 A HN 0.289 nan 8.150 nan 0.000 0.623 64 Q N -0.273 119.630 119.800 0.172 0.000 2.256 64 Q HA 0.365 4.705 4.340 0.000 0.000 0.254 64 Q C 0.449 176.480 176.000 0.051 0.000 0.916 64 Q CA -0.327 55.542 55.803 0.110 0.000 0.932 64 Q CB 1.099 29.855 28.738 0.030 0.000 1.207 64 Q HN 0.625 nan 8.270 nan 0.000 0.426 65 R N 2.661 123.109 120.500 -0.086 0.000 2.442 65 R HA 0.233 4.573 4.340 0.000 0.000 0.291 65 R C -0.290 175.832 176.300 -0.297 0.000 1.069 65 R CA -0.106 55.730 56.100 -0.440 0.000 1.022 65 R CB 0.310 30.342 30.300 -0.446 0.000 0.976 65 R HN 0.539 nan 8.270 nan 0.000 0.443 66 I N 5.613 125.976 120.570 -0.344 0.000 2.365 66 I HA 0.032 4.202 4.170 0.000 0.000 0.291 66 I C 1.309 177.307 176.117 -0.199 0.000 1.004 66 I CA -0.374 60.799 61.300 -0.212 0.000 1.311 66 I CB 1.760 39.640 38.000 -0.201 0.000 1.401 66 I HN 0.591 nan 8.210 nan 0.000 0.491 67 V N 2.651 122.494 119.914 -0.118 0.000 3.085 67 V HA 0.529 4.649 4.120 0.000 0.000 0.245 67 V C 0.674 176.746 176.094 -0.038 0.000 1.114 67 V CA 0.336 62.574 62.300 -0.102 0.000 1.108 67 V CB 0.070 31.843 31.823 -0.083 0.000 0.798 67 V HN 0.709 nan 8.190 nan 0.000 0.471 68 A N -0.590 122.234 122.820 0.007 0.000 2.437 68 A HA 0.779 5.099 4.320 0.000 0.000 0.293 68 A C -1.750 175.908 177.584 0.124 0.000 1.038 68 A CA -0.378 51.687 52.037 0.046 0.000 0.708 68 A CB 1.400 20.413 19.000 0.020 0.000 1.251 68 A HN 0.573 nan 8.150 nan 0.000 0.409 69 Y N 2.028 122.310 120.300 -0.031 0.000 2.307 69 Y HA 0.442 4.992 4.550 0.000 0.000 0.323 69 Y C -0.236 175.654 175.900 -0.016 0.000 1.100 69 Y CA -0.419 57.665 58.100 -0.026 0.000 1.140 69 Y CB 1.434 39.874 38.460 -0.034 0.000 1.159 69 Y HN 0.704 nan 8.280 nan 0.000 0.436 70 K N 3.794 123.973 120.400 -0.368 0.000 2.355 70 K HA 0.034 4.354 4.320 0.000 0.000 0.270 70 K C -0.097 176.341 176.600 -0.270 0.000 1.003 70 K CA -0.250 55.885 56.287 -0.254 0.000 0.957 70 K CB 0.574 32.939 32.500 -0.225 0.000 0.939 70 K HN 0.670 nan 8.250 nan 0.000 0.482 71 E N 2.846 122.988 120.200 -0.097 0.000 2.694 71 E HA -0.146 4.204 4.350 0.000 0.000 0.250 71 E C -0.593 175.980 176.600 -0.044 0.000 0.963 71 E CA 0.741 57.126 56.400 -0.025 0.000 0.949 71 E CB 0.455 30.154 29.700 -0.002 0.000 0.911 71 E HN 0.174 nan 8.360 nan 0.000 0.500 72 K N 2.544 122.963 120.400 0.032 0.000 2.378 72 K HA 0.353 4.673 4.320 0.000 0.000 0.252 72 K C -1.565 175.084 176.600 0.081 0.000 0.931 72 K CA -0.685 55.632 56.287 0.050 0.000 0.794 72 K CB 2.042 34.609 32.500 0.112 0.000 1.181 72 K HN 0.391 nan 8.250 nan 0.000 0.425 73 S N 1.741 117.475 115.700 0.056 0.000 2.594 73 S HA 0.471 4.941 4.470 0.000 0.000 0.296 73 S C -0.682 173.949 174.600 0.051 0.000 1.124 73 S CA -0.731 57.503 58.200 0.057 0.000 1.011 73 S CB 1.715 64.941 63.200 0.043 0.000 1.016 73 S HN 0.329 nan 8.310 nan 0.000 0.485 74 V N 2.491 122.440 119.914 0.058 0.000 2.834 74 V HA 0.551 4.671 4.120 0.000 0.000 0.313 74 V C -0.030 176.089 176.094 0.041 0.000 1.060 74 V CA -1.006 61.324 62.300 0.049 0.000 0.989 74 V CB 1.584 33.441 31.823 0.057 0.000 1.041 74 V HN 0.755 nan 8.190 nan 0.000 0.459 75 K N 1.748 122.167 120.400 0.031 0.000 2.334 75 K HA 0.681 5.001 4.320 0.000 0.000 0.265 75 K C 0.045 176.658 176.600 0.021 0.000 1.039 75 K CA -0.201 56.101 56.287 0.024 0.000 0.920 75 K CB 1.020 33.531 32.500 0.017 0.000 1.160 75 K HN 0.955 nan 8.250 nan 0.000 0.451 76 A N 2.625 125.457 122.820 0.020 0.000 2.310 76 A HA 0.067 4.387 4.320 0.000 0.000 0.260 76 A C 1.056 178.637 177.584 -0.003 0.000 1.112 76 A CA -0.049 51.996 52.037 0.013 0.000 0.804 76 A CB 0.293 19.299 19.000 0.010 0.000 1.081 76 A HN 0.969 nan 8.150 nan 0.000 0.499 77 E N -0.421 119.771 120.200 -0.015 0.000 2.150 77 E HA -0.174 4.176 4.350 0.000 0.000 0.193 77 E C 0.455 177.031 176.600 -0.040 0.000 0.985 77 E CA 1.290 57.676 56.400 -0.024 0.000 0.814 77 E CB -0.015 29.670 29.700 -0.026 0.000 0.752 77 E HN 0.776 nan 8.360 nan 0.000 0.466 78 D N -1.651 118.714 120.400 -0.058 0.000 2.319 78 D HA 0.033 4.673 4.640 0.000 0.000 0.230 78 D C 1.176 177.454 176.300 -0.037 0.000 1.094 78 D CA 0.723 54.686 54.000 -0.063 0.000 0.856 78 D CB 0.659 41.401 40.800 -0.097 0.000 0.915 78 D HN 0.329 nan 8.370 nan 0.000 0.517 79 G N 1.148 109.934 108.800 -0.022 0.000 2.241 79 G HA2 -0.335 3.625 3.960 0.000 0.000 0.244 79 G HA3 -0.335 3.625 3.960 0.000 0.000 0.244 79 G C 0.495 175.393 174.900 -0.004 0.000 0.998 79 G CA 0.318 45.411 45.100 -0.011 0.000 0.621 79 G HN 0.729 nan 8.290 nan 0.000 0.519 80 S N -0.111 115.584 115.700 -0.008 0.000 2.549 80 S HA 0.506 4.976 4.470 0.000 0.000 0.286 80 S C 0.172 174.782 174.600 0.016 0.000 1.314 80 S CA 0.065 58.266 58.200 0.002 0.000 1.062 80 S CB 2.149 65.346 63.200 -0.006 0.000 0.865 80 S HN 1.115 nan 8.310 nan 0.000 0.498 81 V N 3.157 123.086 119.914 0.026 0.000 2.347 81 V HA 0.425 4.545 4.120 0.000 0.000 0.280 81 V C 0.422 176.550 176.094 0.056 0.000 1.021 81 V CA -0.589 61.733 62.300 0.037 0.000 0.847 81 V CB 1.277 33.119 31.823 0.033 0.000 0.990 81 V HN 0.991 nan 8.190 nan 0.000 0.444 82 S N 4.632 120.376 115.700 0.073 0.000 2.452 82 S HA 0.586 5.056 4.470 0.000 0.000 0.284 82 S C -0.505 174.153 174.600 0.098 0.000 1.171 82 S CA -0.450 57.815 58.200 0.109 0.000 1.064 82 S CB 0.816 64.101 63.200 0.142 0.000 0.967 82 S HN 0.492 nan 8.310 nan 0.000 0.484 83 V N 6.328 126.302 119.914 0.100 0.000 2.417 83 V HA 0.552 4.672 4.120 0.000 0.000 0.291 83 V C -0.444 175.700 176.094 0.083 0.000 1.024 83 V CA -0.650 61.701 62.300 0.084 0.000 0.861 83 V CB 1.544 33.409 31.823 0.070 0.000 0.985 83 V HN 0.705 nan 8.190 nan 0.000 0.436 84 V N 4.510 124.483 119.914 0.099 0.000 2.540 84 V HA 0.672 4.792 4.120 0.000 0.000 0.302 84 V C -0.499 175.703 176.094 0.180 0.000 1.035 84 V CA -0.535 61.823 62.300 0.096 0.000 0.873 84 V CB 1.670 33.527 31.823 0.056 0.000 0.992 84 V HN 0.951 nan 8.190 nan 0.000 0.428 85 Q N 2.711 122.596 119.800 0.141 0.000 2.313 85 Q HA 0.630 4.970 4.340 0.000 0.000 0.260 85 Q C -2.300 173.772 176.000 0.120 0.000 0.972 85 Q CA -0.354 55.551 55.803 0.170 0.000 0.886 85 Q CB 2.675 31.472 28.738 0.098 0.000 1.373 85 Q HN 0.610 nan 8.270 nan 0.000 0.416 86 V N 3.231 123.237 119.914 0.153 0.000 2.495 86 V HA 0.566 4.686 4.120 0.000 0.000 0.298 86 V C -0.623 175.518 176.094 0.079 0.000 1.031 86 V CA -0.507 61.841 62.300 0.080 0.000 0.871 86 V CB 1.757 33.592 31.823 0.021 0.000 0.988 86 V HN 0.767 nan 8.190 nan 0.000 0.432 87 E N 3.625 123.867 120.200 0.071 0.000 2.275 87 E HA 0.346 4.696 4.350 0.000 0.000 0.270 87 E C -0.194 176.460 176.600 0.089 0.000 0.882 87 E CA -0.704 55.736 56.400 0.067 0.000 0.758 87 E CB 1.201 30.938 29.700 0.063 0.000 1.195 87 E HN 0.699 nan 8.360 nan 0.000 0.419 88 N N 2.994 121.731 118.700 0.063 0.000 2.714 88 N HA -0.262 4.478 4.740 0.000 0.000 0.252 88 N C 0.441 175.995 175.510 0.074 0.000 1.014 88 N CA 1.982 55.078 53.050 0.077 0.000 0.735 88 N CB -1.169 37.384 38.487 0.110 0.000 0.924 88 N HN 0.928 nan 8.380 nan 0.000 0.540 89 G N -2.655 106.107 108.800 -0.062 0.000 2.179 89 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 89 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 89 G C 0.061 174.615 174.900 -0.577 0.000 0.977 89 G CA 0.480 45.394 45.100 -0.311 0.000 0.641 89 G HN 0.454 nan 8.290 nan 0.000 0.533 90 F N -0.481 119.438 119.950 -0.052 0.000 2.593 90 F HA 0.706 5.233 4.527 0.000 0.000 0.320 90 F C 0.547 176.323 175.800 -0.041 0.000 1.060 90 F CA -1.101 56.869 58.000 -0.049 0.000 0.940 90 F CB 1.664 40.649 39.000 -0.025 0.000 1.268 90 F HN 0.086 nan 8.300 nan 0.000 0.475 91 M N 2.915 122.608 119.600 0.155 0.000 2.238 91 M HA 0.132 4.612 4.480 0.000 0.000 0.350 91 M C 0.463 176.819 176.300 0.092 0.000 1.321 91 M CA 0.461 55.807 55.300 0.077 0.000 1.097 91 M CB 0.790 33.412 32.600 0.037 0.000 1.713 91 M HN 0.769 nan 8.290 nan 0.000 0.455 92 K N 2.681 123.123 120.400 0.070 0.000 2.329 92 K HA 0.194 4.514 4.320 0.000 0.000 0.198 92 K C -0.178 176.451 176.600 0.049 0.000 1.085 92 K CA 0.576 56.899 56.287 0.059 0.000 0.961 92 K CB 0.707 33.242 32.500 0.057 0.000 0.971 92 K HN 0.735 nan 8.250 nan 0.000 0.502 93 Q N -0.725 119.106 119.800 0.051 0.000 2.347 93 Q HA 0.474 4.814 4.340 0.000 0.000 0.271 93 Q C -0.658 175.368 176.000 0.042 0.000 1.064 93 Q CA -0.647 55.186 55.803 0.050 0.000 0.800 93 Q CB 2.549 31.320 28.738 0.054 0.000 1.304 93 Q HN 0.346 nan 8.270 nan 0.000 0.438 94 G N 1.327 110.159 108.800 0.053 0.000 2.291 94 G HA2 0.004 3.964 3.960 0.000 0.000 0.249 94 G HA3 0.004 3.964 3.960 0.000 0.000 0.249 94 G C -1.741 173.213 174.900 0.090 0.000 1.340 94 G CA -0.668 44.454 45.100 0.038 0.000 1.017 94 G HN 0.805 nan 8.290 nan 0.000 0.470 95 H N -0.303 118.791 119.070 0.039 0.000 2.961 95 H HA 0.678 5.234 4.556 -0.000 0.000 0.371 95 H C -0.472 174.871 175.328 0.024 0.000 1.190 95 H CA -0.932 55.139 56.048 0.038 0.000 1.138 95 H CB 1.259 31.048 29.762 0.046 0.000 1.816 95 H HN 0.706 nan 8.280 nan 0.000 0.551 96 R N 0.918 121.507 120.500 0.149 0.000 2.543 96 R HA 0.442 4.782 4.340 0.000 0.000 0.277 96 R C 0.453 176.834 176.300 0.136 0.000 1.074 96 R CA 0.706 56.850 56.100 0.073 0.000 1.076 96 R CB 0.621 30.960 30.300 0.065 0.000 0.993 96 R HN 1.006 nan 8.270 nan 0.000 0.459 97 G N 1.990 110.777 108.800 -0.021 0.000 2.384 97 G HA2 -0.198 3.762 3.960 0.000 0.000 0.204 97 G HA3 -0.198 3.762 3.960 0.000 0.000 0.204 97 G C -1.561 173.254 174.900 -0.142 0.000 1.237 97 G CA -0.918 44.136 45.100 -0.077 0.000 1.060 97 G HN 0.588 nan 8.290 nan 0.000 0.514 98 W N 0.882 122.268 121.300 0.143 0.000 2.388 98 W HA 0.568 5.228 4.660 0.000 0.000 0.308 98 W C 1.438 178.041 176.519 0.139 0.000 1.263 98 W CA -0.586 56.818 57.345 0.099 0.000 1.286 98 W CB 0.603 30.116 29.460 0.088 0.000 1.294 98 W HN 0.415 nan 8.180 nan 0.000 0.493 99 L N 4.824 126.179 121.223 0.220 0.000 2.599 99 L HA 0.059 4.399 4.340 0.000 0.000 0.230 99 L C 0.578 177.537 176.870 0.149 0.000 1.141 99 L CA -0.039 54.845 54.840 0.073 0.000 0.877 99 L CB -0.883 41.127 42.059 -0.083 0.000 1.009 99 L HN 0.297 nan 8.230 nan 0.000 0.447 100 V N -5.568 114.474 119.914 0.214 0.000 3.001 100 V HA 0.505 4.625 4.120 0.000 0.000 0.314 100 V C -0.834 175.336 176.094 0.127 0.000 1.099 100 V CA -1.066 61.312 62.300 0.131 0.000 0.989 100 V CB 2.377 34.237 31.823 0.061 0.000 1.040 100 V HN -0.177 nan 8.190 nan 0.000 0.434 101 D N 1.803 122.247 120.400 0.074 0.000 2.336 101 D HA 0.392 5.032 4.640 0.000 0.000 0.249 101 D C 0.638 176.932 176.300 -0.010 0.000 1.213 101 D CA 0.115 54.155 54.000 0.068 0.000 0.870 101 D CB 1.195 42.040 40.800 0.075 0.000 1.076 101 D HN 0.643 nan 8.370 nan 0.000 0.483 102 L N 2.369 123.568 121.223 -0.040 0.000 2.357 102 L HA 0.014 4.354 4.340 0.000 0.000 0.211 102 L C 2.194 179.121 176.870 0.096 0.000 1.075 102 L CA 0.686 55.444 54.840 -0.137 0.000 0.830 102 L CB -0.018 41.832 42.059 -0.349 0.000 0.996 102 L HN 0.439 nan 8.230 nan 0.000 0.467 103 T N -3.901 110.781 114.554 0.214 0.000 3.040 103 T HA 0.284 4.634 4.350 0.000 0.000 0.252 103 T C 1.539 176.410 174.700 0.285 0.000 1.064 103 T CA 0.486 62.808 62.100 0.370 0.000 1.110 103 T CB 0.363 69.385 68.868 0.255 0.000 0.921 103 T HN 0.371 nan 8.240 nan 0.000 0.480 104 G N 2.161 111.087 108.800 0.210 0.000 2.672 104 G HA2 -0.448 3.512 3.960 0.000 0.000 0.332 104 G HA3 -0.448 3.512 3.960 0.000 0.000 0.332 104 G C 0.688 175.721 174.900 0.222 0.000 1.213 104 G CA 0.842 46.056 45.100 0.190 0.000 0.980 104 G HN 0.586 nan 8.290 nan 0.000 0.548 105 E N -0.520 119.789 120.200 0.182 0.000 2.460 105 E HA 0.332 4.682 4.350 0.000 0.000 0.200 105 E C 0.713 177.308 176.600 -0.007 0.000 1.011 105 E CA -0.374 56.110 56.400 0.140 0.000 0.912 105 E CB 0.109 29.896 29.700 0.145 0.000 0.953 105 E HN 0.238 nan 8.360 nan 0.000 0.494 106 L N 2.485 123.725 121.223 0.028 0.000 2.389 106 L HA 0.194 4.534 4.340 0.000 0.000 0.265 106 L C -0.500 176.307 176.870 -0.106 0.000 1.167 106 L CA -0.365 54.435 54.840 -0.066 0.000 1.045 106 L CB 0.601 42.603 42.059 -0.095 0.000 1.351 106 L HN -0.086 nan 8.230 nan 0.000 0.419 107 V N 0.434 120.274 119.914 -0.123 0.000 2.919 107 V HA 0.959 5.079 4.120 0.000 0.000 0.316 107 V C 0.796 176.828 176.094 -0.103 0.000 1.077 107 V CA -0.200 62.045 62.300 -0.093 0.000 0.977 107 V CB 1.376 33.155 31.823 -0.073 0.000 1.039 107 V HN 0.724 nan 8.190 nan 0.000 0.441 108 G N 0.828 109.586 108.800 -0.069 0.000 2.160 108 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 108 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 108 G C 0.119 174.958 174.900 -0.102 0.000 1.022 108 G CA 0.105 45.165 45.100 -0.066 0.000 0.741 108 G HN 1.199 nan 8.290 nan 0.000 0.508 109 C N 0.004 119.220 119.300 -0.139 0.000 2.358 109 C HA 0.785 5.245 4.460 0.000 0.000 0.354 109 C C 1.031 175.940 174.990 -0.136 0.000 1.183 109 C CA -0.264 58.649 59.018 -0.175 0.000 2.150 109 C CB 1.821 29.377 27.740 -0.307 0.000 2.361 109 C HN 0.498 nan 8.230 nan 0.000 0.535 110 S N 2.336 117.965 115.700 -0.118 0.000 2.252 110 S HA 0.273 4.743 4.470 0.000 0.000 0.180 110 S C -2.662 171.956 174.600 0.030 0.000 1.534 110 S CA -0.475 57.688 58.200 -0.061 0.000 1.141 110 S CB -0.021 63.094 63.200 -0.141 0.000 1.122 110 S HN 0.576 nan 8.310 nan 0.000 0.475 111 P HA -0.013 nan 4.420 nan 0.000 0.263 111 P C 0.202 177.567 177.300 0.107 0.000 1.195 111 P CA -0.038 63.038 63.100 -0.040 0.000 0.762 111 P CB 0.410 32.025 31.700 -0.142 0.000 0.799 112 V N 5.669 125.623 119.914 0.067 0.000 2.557 112 V HA -0.076 4.044 4.120 0.000 0.000 0.301 112 V C 1.260 177.394 176.094 0.066 0.000 1.026 112 V CA 0.779 63.076 62.300 -0.005 0.000 1.137 112 V CB 0.781 32.436 31.823 -0.281 0.000 0.917 112 V HN 0.419 nan 8.190 nan 0.000 0.484 113 V N 6.246 126.217 119.914 0.095 0.000 2.949 113 V HA 0.644 4.764 4.120 0.000 0.000 0.245 113 V C 0.725 176.848 176.094 0.048 0.000 1.086 113 V CA 1.218 63.568 62.300 0.082 0.000 1.097 113 V CB 0.343 32.210 31.823 0.074 0.000 0.762 113 V HN 1.365 nan 8.190 nan 0.000 0.470 114 A N -0.371 122.494 122.820 0.075 0.000 2.583 114 A HA 0.630 4.950 4.320 0.000 0.000 0.292 114 A C -1.127 176.548 177.584 0.152 0.000 1.045 114 A CA -0.461 51.624 52.037 0.081 0.000 0.672 114 A CB 1.111 20.136 19.000 0.042 0.000 1.283 114 A HN 0.255 nan 8.150 nan 0.000 0.419 115 E N 0.232 120.515 120.200 0.138 0.000 2.171 115 E HA 0.709 5.059 4.350 0.000 0.000 0.271 115 E C -1.796 174.975 176.600 0.286 0.000 0.916 115 E CA -0.439 56.061 56.400 0.166 0.000 0.774 115 E CB 1.257 30.980 29.700 0.038 0.000 1.128 115 E HN 0.785 nan 8.360 nan 0.000 0.403 116 F N 3.102 123.165 119.950 0.189 0.000 2.604 116 F HA 0.452 4.979 4.527 0.000 0.000 0.316 116 F C 0.403 176.314 175.800 0.185 0.000 1.136 116 F CA 0.182 58.271 58.000 0.149 0.000 0.989 116 F CB 1.857 40.910 39.000 0.088 0.000 1.258 116 F HN 0.612 nan 8.300 nan 0.000 0.451 117 G N 3.122 111.499 108.800 -0.704 0.000 2.283 117 G HA2 0.104 4.064 3.960 0.000 0.000 0.280 117 G HA3 0.104 4.064 3.960 0.000 0.000 0.280 117 G C 1.123 175.837 174.900 -0.310 0.000 1.029 117 G CA 0.890 45.677 45.100 -0.522 0.000 0.840 117 G HN 2.411 nan 8.290 nan 0.000 0.505 118 G N -1.597 107.046 108.800 -0.261 0.000 2.153 118 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 118 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 118 G C 0.092 174.725 174.900 -0.445 0.000 0.994 118 G CA 0.836 45.749 45.100 -0.311 0.000 0.698 118 G HN 1.347 nan 8.290 nan 0.000 0.521 119 H N -0.066 118.910 119.070 -0.156 0.000 2.529 119 H HA 0.406 4.962 4.556 0.000 0.000 0.348 119 H C 0.605 175.773 175.328 -0.266 0.000 1.079 119 H CA -0.687 55.166 56.048 -0.324 0.000 1.198 119 H CB 1.082 30.454 29.762 -0.651 0.000 1.521 119 H HN 0.253 nan 8.280 nan 0.000 0.514 120 R N 2.704 123.087 120.500 -0.195 0.000 2.438 120 R HA 0.206 4.546 4.340 0.000 0.000 0.287 120 R C -0.774 175.388 176.300 -0.230 0.000 1.077 120 R CA -0.150 55.796 56.100 -0.256 0.000 1.034 120 R CB 0.592 30.518 30.300 -0.623 0.000 0.993 120 R HN 0.463 nan 8.270 nan 0.000 0.459 121 Y N 0.343 120.676 120.300 0.055 0.000 2.377 121 Y HA 0.393 4.943 4.550 -0.000 0.000 0.339 121 Y C 0.402 176.431 175.900 0.214 0.000 1.011 121 Y CA -0.707 57.497 58.100 0.174 0.000 1.093 121 Y CB 1.979 40.505 38.460 0.109 0.000 1.201 121 Y HN 0.634 nan 8.280 nan 0.000 0.455 122 A N 1.993 125.079 122.820 0.443 0.000 2.316 122 A HA 0.582 4.902 4.320 0.000 0.000 0.284 122 A C 0.174 177.877 177.584 0.197 0.000 1.115 122 A CA -0.498 51.745 52.037 0.342 0.000 0.812 122 A CB 0.109 19.214 19.000 0.174 0.000 1.064 122 A HN 0.788 nan 8.150 nan 0.000 0.489 123 S N 0.769 116.564 115.700 0.158 0.000 2.634 123 S HA 0.787 5.257 4.470 0.000 0.000 0.261 123 S C 0.725 175.384 174.600 0.098 0.000 1.271 123 S CA 0.158 58.433 58.200 0.125 0.000 0.985 123 S CB 0.738 64.033 63.200 0.158 0.000 0.968 123 S HN 2.658 nan 8.310 nan 0.000 0.568 124 G N -0.061 108.797 108.800 0.096 0.000 2.378 124 G HA2 0.079 4.039 3.960 0.000 0.000 0.198 124 G HA3 0.079 4.039 3.960 0.000 0.000 0.198 124 G C -0.813 174.121 174.900 0.056 0.000 1.223 124 G CA -0.255 44.891 45.100 0.077 0.000 1.088 124 G HN 1.213 nan 8.290 nan 0.000 0.530 125 M N 0.895 120.520 119.600 0.041 0.000 2.129 125 M HA 0.680 5.160 4.480 0.000 0.000 0.348 125 M C -0.456 175.857 176.300 0.022 0.000 1.116 125 M CA -0.522 54.796 55.300 0.029 0.000 1.022 125 M CB 1.572 34.188 32.600 0.028 0.000 1.599 125 M HN 0.639 nan 8.290 nan 0.000 0.449 126 V N 7.313 127.235 119.914 0.013 0.000 2.370 126 V HA 0.440 4.560 4.120 0.000 0.000 0.279 126 V C -0.147 175.947 176.094 0.000 0.000 1.029 126 V CA -0.500 61.804 62.300 0.007 0.000 0.870 126 V CB 1.081 32.900 31.823 -0.007 0.000 0.984 126 V HN 0.792 nan 8.190 nan 0.000 0.451 127 I N 5.108 125.687 120.570 0.014 0.000 2.312 127 I HA 0.322 4.492 4.170 0.000 0.000 0.290 127 I C -0.291 175.844 176.117 0.029 0.000 1.008 127 I CA -0.514 60.800 61.300 0.024 0.000 1.226 127 I CB 1.840 39.862 38.000 0.038 0.000 1.371 127 I HN 0.304 nan 8.210 nan 0.000 0.468 128 V N 6.222 126.146 119.914 0.017 0.000 2.334 128 V HA 0.352 4.472 4.120 0.000 0.000 0.267 128 V C 0.237 176.403 176.094 0.121 0.000 1.040 128 V CA 0.054 62.372 62.300 0.030 0.000 0.866 128 V CB 0.910 32.674 31.823 -0.098 0.000 1.019 128 V HN 0.812 nan 8.190 nan 0.000 0.468 129 T N 3.012 117.683 114.554 0.195 0.000 2.716 129 T HA 0.925 5.275 4.350 0.000 0.000 0.286 129 T C -0.199 174.621 174.700 0.200 0.000 1.052 129 T CA 0.327 62.532 62.100 0.175 0.000 1.024 129 T CB 1.964 70.894 68.868 0.104 0.000 1.349 129 T HN 1.235 nan 8.240 nan 0.000 0.525 130 G N 0.917 109.782 108.800 0.108 0.000 2.357 130 G HA2 0.378 4.338 3.960 0.000 0.000 0.289 130 G HA3 0.378 4.338 3.960 0.000 0.000 0.289 130 G C -1.892 173.017 174.900 0.014 0.000 1.302 130 G CA -0.505 44.617 45.100 0.037 0.000 0.936 130 G HN 0.710 nan 8.290 nan 0.000 0.513 131 K N -0.378 120.003 120.400 -0.031 0.000 2.513 131 K HA 0.663 4.983 4.320 0.000 0.000 0.251 131 K C 0.233 176.800 176.600 -0.055 0.000 0.939 131 K CA 0.452 56.724 56.287 -0.025 0.000 0.793 131 K CB 1.705 34.195 32.500 -0.016 0.000 1.241 131 K HN 2.490 nan 8.250 nan 0.000 0.431 132 G N 2.110 110.887 108.800 -0.040 0.000 2.265 132 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 132 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 132 G C -0.182 174.695 174.900 -0.039 0.000 1.299 132 G CA -0.528 44.543 45.100 -0.048 0.000 1.117 132 G HN 0.547 nan 8.290 nan 0.000 0.485 133 N N 0.511 119.184 118.700 -0.045 0.000 2.453 133 N HA 0.020 4.760 4.740 0.000 0.000 0.183 133 N C 0.879 176.396 175.510 0.012 0.000 1.041 133 N CA 1.265 54.305 53.050 -0.016 0.000 0.900 133 N CB -0.100 38.378 38.487 -0.015 0.000 0.961 133 N HN 0.444 nan 8.380 nan 0.000 0.443 134 S N -0.501 115.177 115.700 -0.036 0.000 2.562 134 S HA 0.497 4.967 4.470 0.000 0.000 0.275 134 S C 0.547 175.264 174.600 0.194 0.000 1.281 134 S CA -0.854 57.364 58.200 0.030 0.000 1.045 134 S CB 1.907 64.912 63.200 -0.324 0.000 0.962 134 S HN 0.223 nan 8.310 nan 0.000 0.503 135 G N 1.625 110.648 108.800 0.373 0.000 2.335 135 G HA2 0.407 4.367 3.960 0.000 0.000 0.316 135 G HA3 0.407 4.367 3.960 0.000 0.000 0.316 135 G C 0.250 175.398 174.900 0.414 0.000 1.129 135 G CA -0.649 44.659 45.100 0.347 0.000 0.899 135 G HN 0.593 nan 8.290 nan 0.000 0.448 136 K N 1.179 121.770 120.400 0.319 0.000 2.031 136 K HA -0.009 4.311 4.320 0.000 0.000 0.205 136 K C 2.734 179.378 176.600 0.073 0.000 1.049 136 K CA 1.480 57.894 56.287 0.212 0.000 0.939 136 K CB -0.213 32.400 32.500 0.189 0.000 0.717 136 K HN 0.465 nan 8.250 nan 0.000 0.438 137 T N 1.552 116.183 114.554 0.129 0.000 2.684 137 T HA -0.088 4.262 4.350 0.000 0.000 0.267 137 T C -1.103 173.709 174.700 0.186 0.000 1.036 137 T CA 1.445 63.639 62.100 0.158 0.000 1.148 137 T CB -0.919 68.065 68.868 0.194 0.000 0.863 137 T HN 0.121 nan 8.240 nan 0.000 0.436 138 P HA -0.000 nan 4.420 nan 0.000 0.219 138 P C 1.504 178.798 177.300 -0.011 0.000 1.146 138 P CA 0.593 63.776 63.100 0.139 0.000 0.808 138 P CB -0.087 31.760 31.700 0.246 0.000 0.779 139 L N -0.112 121.035 121.223 -0.128 0.000 2.095 139 L HA -0.095 4.245 4.340 0.000 0.000 0.204 139 L C 2.237 178.895 176.870 -0.354 0.000 1.080 139 L CA 1.204 55.822 54.840 -0.370 0.000 0.759 139 L CB -0.984 40.601 42.059 -0.789 0.000 0.914 139 L HN -0.141 nan 8.230 nan 0.000 0.439 140 V N -3.352 116.394 119.914 -0.279 0.000 2.407 140 V HA -0.287 3.833 4.120 0.000 0.000 0.248 140 V C 2.428 178.281 176.094 -0.401 0.000 1.055 140 V CA 1.934 64.043 62.300 -0.320 0.000 1.049 140 V CB -1.292 30.374 31.823 -0.262 0.000 0.662 140 V HN 0.515 nan 8.190 nan 0.000 0.455 141 H N 0.872 119.811 119.070 -0.218 0.000 2.395 141 H HA 0.154 4.710 4.556 0.000 0.000 0.299 141 H C 2.520 177.627 175.328 -0.367 0.000 1.070 141 H CA 1.847 57.754 56.048 -0.235 0.000 1.356 141 H CB -0.142 29.609 29.762 -0.018 0.000 1.401 141 H HN 0.585 nan 8.280 nan 0.000 0.524 142 A N 0.913 123.619 122.820 -0.190 0.000 1.898 142 A HA -0.101 4.220 4.320 0.000 0.000 0.216 142 A C 2.431 179.764 177.584 -0.419 0.000 1.181 142 A CA 0.981 52.862 52.037 -0.261 0.000 0.620 142 A CB -0.582 18.277 19.000 -0.235 0.000 0.819 142 A HN 0.257 nan 8.150 nan 0.000 0.442 143 L N -0.051 120.895 121.223 -0.463 0.000 2.156 143 L HA 0.095 4.435 4.340 0.000 0.000 0.208 143 L C 2.375 178.882 176.870 -0.604 0.000 1.095 143 L CA 1.831 56.345 54.840 -0.542 0.000 0.770 143 L CB -0.941 40.831 42.059 -0.477 0.000 0.914 143 L HN 0.309 nan 8.230 nan 0.000 0.439 144 G N -1.055 107.336 108.800 -0.681 0.000 2.446 144 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 144 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 144 G C 1.493 175.839 174.900 -0.923 0.000 1.168 144 G CA 0.723 45.275 45.100 -0.913 0.000 0.771 144 G HN 0.416 nan 8.290 nan 0.000 0.551 145 E N 1.155 120.824 120.200 -0.885 0.000 2.058 145 E HA -0.122 4.228 4.350 0.000 0.000 0.194 145 E C 2.843 179.228 176.600 -0.357 0.000 0.997 145 E CA 1.338 57.515 56.400 -0.371 0.000 0.801 145 E CB -0.433 29.168 29.700 -0.165 0.000 0.746 145 E HN 0.273 nan 8.360 nan 0.000 0.450 146 A N 1.257 123.737 122.820 -0.567 0.000 1.902 146 A HA -0.123 4.197 4.320 0.000 0.000 0.217 146 A C 2.451 179.651 177.584 -0.639 0.000 1.181 146 A CA 1.335 52.853 52.037 -0.864 0.000 0.623 146 A CB -0.655 17.338 19.000 -1.679 0.000 0.818 146 A HN 0.319 nan 8.150 nan 0.000 0.443 147 L N -0.825 120.073 121.223 -0.541 0.000 2.313 147 L HA -0.013 4.327 4.340 0.000 0.000 0.214 147 L C 2.687 179.434 176.870 -0.205 0.000 1.119 147 L CA 0.604 55.244 54.840 -0.334 0.000 0.809 147 L CB -0.725 41.127 42.059 -0.346 0.000 0.933 147 L HN 0.486 nan 8.230 nan 0.000 0.449 148 G N -0.076 108.603 108.800 -0.202 0.000 2.422 148 G HA2 0.035 3.995 3.960 0.000 0.000 0.218 148 G HA3 0.035 3.995 3.960 0.000 0.000 0.218 148 G C 1.285 176.149 174.900 -0.059 0.000 1.146 148 G CA 0.839 45.885 45.100 -0.089 0.000 0.769 148 G HN 0.508 nan 8.290 nan 0.000 0.547 149 G N 0.614 109.375 108.800 -0.066 0.000 2.634 149 G HA2 -0.431 3.529 3.960 0.000 0.000 0.318 149 G HA3 -0.431 3.529 3.960 0.000 0.000 0.318 149 G C 1.238 176.140 174.900 0.005 0.000 1.207 149 G CA 1.121 46.213 45.100 -0.012 0.000 0.987 149 G HN 0.536 nan 8.290 nan 0.000 0.547 150 K N 1.413 121.820 120.400 0.011 0.000 2.365 150 K HA 0.089 4.409 4.320 0.000 0.000 0.199 150 K C 0.202 176.809 176.600 0.011 0.000 1.045 150 K CA 1.014 57.310 56.287 0.015 0.000 0.962 150 K CB -0.011 32.500 32.500 0.018 0.000 0.759 150 K HN 0.450 nan 8.250 nan 0.000 0.469 151 D N 1.196 121.599 120.400 0.005 0.000 2.193 151 D HA 0.141 4.781 4.640 0.000 0.000 0.249 151 D C -0.291 176.015 176.300 0.011 0.000 1.034 151 D CA -0.297 53.707 54.000 0.007 0.000 0.902 151 D CB 1.336 42.133 40.800 -0.005 0.000 1.182 151 D HN -0.125 nan 8.370 nan 0.000 0.436 152 K N 0.671 121.067 120.400 -0.007 0.000 2.276 152 K HA 0.122 4.442 4.320 0.000 0.000 0.259 152 K C -0.278 176.294 176.600 -0.047 0.000 1.001 152 K CA -0.106 56.149 56.287 -0.053 0.000 0.927 152 K CB 0.384 32.808 32.500 -0.126 0.000 0.969 152 K HN 0.417 nan 8.250 nan 0.000 0.490 153 Y N -1.322 118.889 120.300 -0.149 0.000 2.487 153 Y HA 0.658 5.208 4.550 -0.000 0.000 0.337 153 Y C -0.604 175.158 175.900 -0.230 0.000 1.076 153 Y CA -1.541 56.450 58.100 -0.183 0.000 1.115 153 Y CB 1.042 39.406 38.460 -0.160 0.000 1.235 153 Y HN 0.482 nan 8.280 nan 0.000 0.468 154 A N 1.717 124.437 122.820 -0.166 0.000 2.310 154 A HA 0.656 4.976 4.320 0.000 0.000 0.299 154 A C -0.543 176.996 177.584 -0.075 0.000 1.147 154 A CA -0.575 51.309 52.037 -0.255 0.000 0.818 154 A CB 0.140 18.983 19.000 -0.263 0.000 1.096 154 A HN 0.804 nan 8.150 nan 0.000 0.495 155 T N 2.396 116.882 114.554 -0.113 0.000 2.864 155 T HA 0.419 4.769 4.350 0.000 0.000 0.310 155 T C -0.462 174.215 174.700 -0.039 0.000 1.040 155 T CA -0.267 61.818 62.100 -0.025 0.000 0.977 155 T CB 0.768 69.653 68.868 0.027 0.000 0.976 155 T HN 0.393 nan 8.240 nan 0.000 0.459 156 V N 4.983 124.890 119.914 -0.011 0.000 2.432 156 V HA 0.387 4.507 4.120 0.000 0.000 0.271 156 V C 0.521 176.663 176.094 0.081 0.000 1.046 156 V CA -0.562 61.750 62.300 0.021 0.000 0.945 156 V CB 0.655 32.487 31.823 0.015 0.000 0.992 156 V HN 0.674 nan 8.190 nan 0.000 0.471 157 R N 4.378 124.890 120.500 0.021 0.000 2.295 157 R HA 0.595 4.935 4.340 0.000 0.000 0.324 157 R C -1.312 175.089 176.300 0.168 0.000 0.968 157 R CA -0.408 55.629 56.100 -0.104 0.000 0.837 157 R CB 1.665 31.551 30.300 -0.689 0.000 1.133 157 R HN 0.623 nan 8.270 nan 0.000 0.450 158 F N 0.799 120.838 119.950 0.148 0.000 2.588 158 F HA 0.407 4.934 4.527 -0.000 0.000 0.318 158 F C 0.274 176.165 175.800 0.151 0.000 1.155 158 F CA -0.298 57.769 58.000 0.111 0.000 0.967 158 F CB 2.055 40.929 39.000 -0.210 0.000 1.236 158 F HN 0.714 nan 8.300 nan 0.000 0.455 159 G N 3.924 112.348 108.800 -0.626 0.000 2.326 159 G HA2 -0.111 3.849 3.960 0.000 0.000 0.286 159 G HA3 -0.111 3.849 3.960 0.000 0.000 0.286 159 G C -0.829 173.888 174.900 -0.306 0.000 1.096 159 G CA 0.072 44.756 45.100 -0.694 0.000 1.003 159 G HN 0.606 nan 8.290 nan 0.000 0.503 160 E N -0.460 119.566 120.200 -0.290 0.000 2.340 160 E HA 0.368 4.718 4.350 0.000 0.000 0.273 160 E C -2.581 173.764 176.600 -0.426 0.000 0.891 160 E CA -1.861 54.266 56.400 -0.455 0.000 0.757 160 E CB 2.601 31.794 29.700 -0.844 0.000 1.231 160 E HN 0.063 nan 8.360 nan 0.000 0.439 161 P HA 0.252 nan 4.420 nan 0.000 0.220 161 P C -0.483 176.706 177.300 -0.185 0.000 1.778 161 P CA 0.132 63.118 63.100 -0.188 0.000 0.912 161 P CB -0.081 31.541 31.700 -0.131 0.000 1.861 162 L N -0.329 120.744 121.223 -0.251 0.000 2.333 162 L HA 0.450 4.790 4.340 0.000 0.000 0.263 162 L C 0.801 177.716 176.870 0.074 0.000 1.014 162 L CA -1.191 53.574 54.840 -0.125 0.000 0.820 162 L CB 1.922 43.845 42.059 -0.227 0.000 1.352 162 L HN -0.053 nan 8.230 nan 0.000 0.421 163 S N 0.064 115.822 115.700 0.097 0.000 2.558 163 S HA 0.346 4.816 4.470 0.000 0.000 0.288 163 S C 1.088 175.796 174.600 0.179 0.000 1.318 163 S CA 0.304 58.569 58.200 0.108 0.000 1.056 163 S CB 0.880 64.118 63.200 0.063 0.000 0.853 163 S HN 1.156 nan 8.310 nan 0.000 0.505 164 G N 1.771 110.646 108.800 0.125 0.000 2.267 164 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 164 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 164 G C 0.019 174.972 174.900 0.089 0.000 0.998 164 G CA 0.357 45.507 45.100 0.084 0.000 0.620 164 G HN 0.855 nan 8.290 nan 0.000 0.529 165 Y N 1.639 121.949 120.300 0.017 0.000 2.526 165 Y HA 0.326 4.876 4.550 -0.000 0.000 0.330 165 Y C 1.017 176.932 175.900 0.024 0.000 1.156 165 Y CA 0.325 58.438 58.100 0.021 0.000 1.419 165 Y CB 0.511 38.961 38.460 -0.017 0.000 1.250 165 Y HN 0.373 nan 8.280 nan 0.000 0.540 166 N N 1.011 119.809 118.700 0.164 0.000 2.529 166 N HA 0.084 4.824 4.740 0.000 0.000 0.278 166 N C 0.379 175.983 175.510 0.156 0.000 1.146 166 N CA 0.160 53.322 53.050 0.187 0.000 0.980 166 N CB 0.973 39.603 38.487 0.238 0.000 1.124 166 N HN 0.666 nan 8.380 nan 0.000 0.458 167 T N -1.593 113.028 114.554 0.112 0.000 3.043 167 T HA 0.154 4.504 4.350 0.000 0.000 0.272 167 T C -0.005 174.857 174.700 0.270 0.000 0.990 167 T CA -0.410 61.654 62.100 -0.060 0.000 0.897 167 T CB -0.165 68.653 68.868 -0.082 0.000 1.111 167 T HN 0.437 nan 8.240 nan 0.000 0.529 168 D N 0.817 121.458 120.400 0.402 0.000 2.295 168 D HA 0.194 4.834 4.640 0.000 0.000 0.248 168 D C 0.261 176.874 176.300 0.521 0.000 1.154 168 D CA -0.681 53.562 54.000 0.405 0.000 0.857 168 D CB 0.975 41.925 40.800 0.250 0.000 1.117 168 D HN 0.091 nan 8.370 nan 0.000 0.468 169 F N 4.836 124.978 119.950 0.319 0.000 2.216 169 F HA -0.159 4.368 4.527 0.000 0.000 0.300 169 F C 1.732 177.601 175.800 0.115 0.000 1.085 169 F CA 1.200 59.261 58.000 0.102 0.000 1.326 169 F CB 0.204 39.272 39.000 0.113 0.000 1.027 169 F HN 0.399 nan 8.300 nan 0.000 0.497 170 N N -0.001 118.824 118.700 0.209 0.000 2.300 170 N HA -0.104 4.636 4.740 0.000 0.000 0.179 170 N C 2.022 177.545 175.510 0.022 0.000 1.016 170 N CA 1.457 54.573 53.050 0.110 0.000 0.876 170 N CB -0.362 38.235 38.487 0.184 0.000 0.979 170 N HN 0.241 nan 8.380 nan 0.000 0.432 171 V N 1.506 121.463 119.914 0.072 0.000 2.358 171 V HA -0.188 3.932 4.120 0.000 0.000 0.246 171 V C 2.067 178.154 176.094 -0.012 0.000 1.047 171 V CA 1.131 63.465 62.300 0.056 0.000 1.035 171 V CB -0.720 31.172 31.823 0.114 0.000 0.658 171 V HN 0.113 nan 8.190 nan 0.000 0.452 172 F N 1.876 121.684 119.950 -0.236 0.000 2.065 172 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 172 F C 2.371 177.894 175.800 -0.463 0.000 1.112 172 F CA 2.401 60.130 58.000 -0.451 0.000 1.212 172 F CB -0.622 37.752 39.000 -1.043 0.000 0.975 172 F HN 0.102 nan 8.300 nan 0.000 0.476 173 V N -1.777 117.729 119.914 -0.681 0.000 2.427 173 V HA -0.234 3.886 4.120 0.000 0.000 0.248 173 V C 2.210 178.075 176.094 -0.383 0.000 1.051 173 V CA 2.292 64.217 62.300 -0.625 0.000 1.048 173 V CB -1.081 30.480 31.823 -0.437 0.000 0.666 173 V HN 0.482 nan 8.190 nan 0.000 0.456 174 D N 0.413 120.693 120.400 -0.200 0.000 2.182 174 D HA -0.223 4.417 4.640 0.000 0.000 0.201 174 D C 1.720 177.877 176.300 -0.237 0.000 0.986 174 D CA 1.751 55.707 54.000 -0.074 0.000 0.847 174 D CB -0.032 40.800 40.800 0.053 0.000 0.942 174 D HN 0.563 nan 8.370 nan 0.000 0.467 175 D N 0.597 120.833 120.400 -0.273 0.000 2.077 175 D HA -0.131 4.509 4.640 0.000 0.000 0.196 175 D C 2.304 178.399 176.300 -0.340 0.000 0.986 175 D CA 0.440 54.282 54.000 -0.263 0.000 0.829 175 D CB -0.229 40.433 40.800 -0.230 0.000 0.983 175 D HN 0.278 nan 8.370 nan 0.000 0.453 176 I N 1.684 121.960 120.570 -0.490 0.000 2.194 176 I HA -0.247 3.924 4.170 0.000 0.000 0.246 176 I C 2.569 178.459 176.117 -0.378 0.000 1.093 176 I CA 0.779 61.814 61.300 -0.442 0.000 1.355 176 I CB -1.543 36.118 38.000 -0.563 0.000 1.046 176 I HN -0.125 nan 8.210 nan 0.000 0.413 177 A N 1.170 123.689 122.820 -0.501 0.000 1.849 177 A HA -0.292 4.028 4.320 0.000 0.000 0.217 177 A C 2.582 179.851 177.584 -0.524 0.000 1.202 177 A CA 2.410 54.051 52.037 -0.659 0.000 0.629 177 A CB -0.919 17.304 19.000 -1.296 0.000 0.834 177 A HN 0.364 nan 8.150 nan 0.000 0.447 178 R N -0.562 119.636 120.500 -0.503 0.000 2.096 178 R HA -0.185 4.155 4.340 0.000 0.000 0.240 178 R C 2.336 178.563 176.300 -0.122 0.000 1.139 178 R CA 1.895 57.827 56.100 -0.281 0.000 0.952 178 R CB -0.520 29.666 30.300 -0.190 0.000 0.854 178 R HN 0.490 nan 8.270 nan 0.000 0.436 179 A N 0.573 123.343 122.820 -0.084 0.000 1.883 179 A HA -0.208 4.112 4.320 0.000 0.000 0.217 179 A C 2.254 179.888 177.584 0.083 0.000 1.186 179 A CA 1.889 53.961 52.037 0.058 0.000 0.624 179 A CB -0.510 18.483 19.000 -0.011 0.000 0.822 179 A HN 0.398 nan 8.150 nan 0.000 0.444 180 M N -0.912 118.702 119.600 0.024 0.000 2.229 180 M HA -0.027 4.453 4.480 0.000 0.000 0.264 180 M C 1.928 178.359 176.300 0.219 0.000 1.063 180 M CA 1.079 56.465 55.300 0.144 0.000 1.114 180 M CB -0.381 32.292 32.600 0.122 0.000 1.387 180 M HN 0.346 nan 8.290 nan 0.000 0.420 181 L N -0.596 120.684 121.223 0.094 0.000 2.376 181 L HA -0.153 4.187 4.340 0.000 0.000 0.219 181 L C 1.796 178.656 176.870 -0.016 0.000 1.133 181 L CA 1.049 55.938 54.840 0.081 0.000 0.816 181 L CB -0.103 41.945 42.059 -0.018 0.000 0.933 181 L HN 0.409 nan 8.230 nan 0.000 0.449 182 Q N -2.419 117.343 119.800 -0.063 0.000 2.126 182 Q HA 0.222 4.562 4.340 0.000 0.000 0.233 182 Q C -0.562 175.131 176.000 -0.512 0.000 0.788 182 Q CA -0.042 55.578 55.803 -0.306 0.000 0.968 182 Q CB 1.345 29.798 28.738 -0.476 0.000 1.163 182 Q HN 0.381 nan 8.270 nan 0.000 0.471 183 H N -0.834 118.371 119.070 0.224 0.000 2.894 183 H HA 0.274 4.830 4.556 0.000 0.000 0.367 183 H C -0.082 175.160 175.328 -0.143 0.000 1.144 183 H CA -0.449 55.645 56.048 0.076 0.000 1.180 183 H CB 1.837 31.593 29.762 -0.010 0.000 1.758 183 H HN -0.056 nan 8.280 nan 0.000 0.541 184 R N 1.296 121.458 120.500 -0.563 0.000 2.093 184 R HA 0.106 4.446 4.340 0.000 0.000 0.224 184 R C -0.172 175.933 176.300 -0.325 0.000 1.101 184 R CA 0.681 56.200 56.100 -0.969 0.000 0.979 184 R CB 0.471 30.003 30.300 -1.281 0.000 0.877 184 R HN 0.221 nan 8.270 nan 0.000 0.441 185 V N 2.299 122.109 119.914 -0.174 0.000 2.378 185 V HA 0.360 4.480 4.120 0.000 0.000 0.288 185 V C -0.534 175.549 176.094 -0.019 0.000 1.016 185 V CA -0.580 61.665 62.300 -0.093 0.000 0.840 185 V CB 1.588 33.350 31.823 -0.101 0.000 0.994 185 V HN 0.106 nan 8.190 nan 0.000 0.431 186 I N 4.948 125.503 120.570 -0.025 0.000 2.509 186 I HA 0.596 4.766 4.170 0.000 0.000 0.293 186 I C -0.574 175.524 176.117 -0.032 0.000 1.020 186 I CA -0.853 60.442 61.300 -0.008 0.000 1.088 186 I CB 2.299 40.295 38.000 -0.008 0.000 1.267 186 I HN 0.245 nan 8.210 nan 0.000 0.430 187 V N 6.636 126.542 119.914 -0.013 0.000 2.448 187 V HA 0.489 4.609 4.120 0.000 0.000 0.295 187 V C -0.187 175.892 176.094 -0.024 0.000 1.025 187 V CA -0.489 61.770 62.300 -0.068 0.000 0.859 187 V CB 1.935 33.664 31.823 -0.157 0.000 0.988 187 V HN 0.461 nan 8.190 nan 0.000 0.431 188 I N 3.954 124.527 120.570 0.007 0.000 2.362 188 I HA 0.491 4.661 4.170 0.000 0.000 0.289 188 I C -0.961 175.225 176.117 0.114 0.000 0.994 188 I CA -0.196 61.171 61.300 0.111 0.000 1.158 188 I CB 1.695 39.806 38.000 0.185 0.000 1.315 188 I HN 0.535 nan 8.210 nan 0.000 0.451 189 D N 5.017 125.517 120.400 0.166 0.000 2.476 189 D HA 0.389 5.029 4.640 0.000 0.000 0.251 189 D C -0.719 175.773 176.300 0.320 0.000 1.291 189 D CA -0.127 53.994 54.000 0.200 0.000 0.939 189 D CB 1.399 42.316 40.800 0.195 0.000 1.221 189 D HN 0.538 nan 8.370 nan 0.000 0.567 190 S N 2.359 118.216 115.700 0.262 0.000 2.709 190 S HA 0.446 4.916 4.470 0.000 0.000 0.302 190 S C 0.278 174.978 174.600 0.168 0.000 1.127 190 S CA -0.758 57.547 58.200 0.174 0.000 0.905 190 S CB 1.370 64.641 63.200 0.118 0.000 1.151 190 S HN 0.234 nan 8.310 nan 0.000 0.510 191 L N 1.362 122.668 121.223 0.138 0.000 2.591 191 L HA 0.366 4.706 4.340 0.000 0.000 0.228 191 L C 2.291 179.231 176.870 0.117 0.000 1.133 191 L CA 0.764 55.686 54.840 0.136 0.000 0.880 191 L CB -0.623 41.514 42.059 0.130 0.000 1.033 191 L HN 0.925 nan 8.230 nan 0.000 0.450 192 K N -0.361 120.094 120.400 0.092 0.000 2.032 192 K HA -0.231 4.089 4.320 0.000 0.000 0.209 192 K C 1.620 178.260 176.600 0.067 0.000 1.048 192 K CA 1.898 58.224 56.287 0.065 0.000 0.927 192 K CB -0.003 32.518 32.500 0.034 0.000 0.712 192 K HN 0.285 nan 8.250 nan 0.000 0.441 193 N N 0.630 119.372 118.700 0.070 0.000 2.309 193 N HA -0.132 4.608 4.740 0.000 0.000 0.182 193 N C 1.608 177.224 175.510 0.177 0.000 1.018 193 N CA 1.176 54.272 53.050 0.078 0.000 0.876 193 N CB -0.072 38.377 38.487 -0.063 0.000 0.972 193 N HN 0.289 nan 8.380 nan 0.000 0.434 194 V N -1.485 118.563 119.914 0.223 0.000 2.626 194 V HA 0.064 4.184 4.120 0.000 0.000 0.252 194 V C 0.949 177.111 176.094 0.113 0.000 1.067 194 V CA 0.955 63.371 62.300 0.194 0.000 1.081 194 V CB -0.280 31.691 31.823 0.246 0.000 0.686 194 V HN 0.029 nan 8.190 nan 0.000 0.468 208 S N 4.695 120.350 115.700 -0.074 0.000 2.719 208 S HA 0.621 5.091 4.470 0.000 0.000 0.285 208 S C 1.016 175.591 174.600 -0.041 0.000 1.137 208 S CA -0.664 57.483 58.200 -0.088 0.000 1.012 208 S CB 1.634 64.740 63.200 -0.157 0.000 1.134 208 S HN 0.637 nan 8.310 nan 0.000 0.544 209 R N -0.094 120.387 120.500 -0.031 0.000 2.066 209 R HA 0.008 4.348 4.340 0.000 0.000 0.232 209 R C 2.455 178.811 176.300 0.092 0.000 1.131 209 R CA 1.425 57.550 56.100 0.041 0.000 0.955 209 R CB -1.150 29.164 30.300 0.024 0.000 0.851 209 R HN 0.855 nan 8.270 nan 0.000 0.432 210 G N 0.155 108.960 108.800 0.008 0.000 2.443 210 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 210 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 210 G C 1.449 176.386 174.900 0.062 0.000 1.131 210 G CA 0.707 45.858 45.100 0.084 0.000 0.775 210 G HN 0.400 nan 8.290 nan 0.000 0.547 211 A N 0.631 123.289 122.820 -0.270 0.000 1.872 211 A HA 0.125 4.445 4.320 0.000 0.000 0.214 211 A C 2.119 179.775 177.584 0.120 0.000 1.187 211 A CA 1.397 53.349 52.037 -0.142 0.000 0.614 211 A CB -0.568 18.261 19.000 -0.285 0.000 0.826 211 A HN 0.391 nan 8.150 nan 0.000 0.442 212 F N 1.428 121.373 119.950 -0.009 0.000 2.161 212 F HA -0.207 4.320 4.527 0.000 0.000 0.300 212 F C 1.600 177.436 175.800 0.059 0.000 1.089 212 F CA 2.119 60.135 58.000 0.027 0.000 1.282 212 F CB -0.206 38.798 39.000 0.008 0.000 1.010 212 F HN 0.236 nan 8.300 nan 0.000 0.485 213 D N 0.394 120.846 120.400 0.087 0.000 2.144 213 D HA -0.171 4.469 4.640 0.000 0.000 0.199 213 D C 2.211 178.505 176.300 -0.009 0.000 0.984 213 D CA 1.267 55.278 54.000 0.019 0.000 0.834 213 D CB -0.534 40.346 40.800 0.134 0.000 0.955 213 D HN 0.360 nan 8.370 nan 0.000 0.465 214 L N 0.241 121.522 121.223 0.096 0.000 1.994 214 L HA -0.155 4.185 4.340 0.000 0.000 0.208 214 L C 1.963 178.843 176.870 0.018 0.000 1.071 214 L CA 1.217 56.119 54.840 0.104 0.000 0.745 214 L CB -0.357 41.865 42.059 0.272 0.000 0.892 214 L HN -0.005 nan 8.230 nan 0.000 0.431 215 L N -0.654 120.559 121.223 -0.017 0.000 2.043 215 L HA -0.214 4.126 4.340 0.000 0.000 0.212 215 L C 2.629 179.422 176.870 -0.128 0.000 1.075 215 L CA 1.939 56.742 54.840 -0.063 0.000 0.752 215 L CB -1.825 40.184 42.059 -0.083 0.000 0.891 215 L HN 0.330 nan 8.230 nan 0.000 0.432 216 S N -0.338 115.210 115.700 -0.253 0.000 2.368 216 S HA -0.149 4.321 4.470 0.000 0.000 0.225 216 S C 1.479 176.020 174.600 -0.099 0.000 1.030 216 S CA 1.450 59.511 58.200 -0.232 0.000 0.999 216 S CB -0.132 62.851 63.200 -0.362 0.000 0.844 216 S HN 0.470 nan 8.310 nan 0.000 0.459 217 D N 0.709 121.067 120.400 -0.070 0.000 2.277 217 D HA 0.182 4.822 4.640 0.000 0.000 0.209 217 D C 1.716 178.006 176.300 -0.016 0.000 0.970 217 D CA 0.149 54.131 54.000 -0.029 0.000 0.874 217 D CB -0.256 40.528 40.800 -0.027 0.000 0.982 217 D HN 0.280 nan 8.370 nan 0.000 0.504 218 I N 0.834 121.391 120.570 -0.021 0.000 2.394 218 I HA -0.112 4.058 4.170 0.000 0.000 0.251 218 I C 2.003 178.134 176.117 0.024 0.000 1.136 218 I CA 1.078 62.370 61.300 -0.014 0.000 1.425 218 I CB -0.025 37.963 38.000 -0.021 0.000 1.079 218 I HN -0.016 nan 8.210 nan 0.000 0.425 219 G N 0.388 109.203 108.800 0.025 0.000 2.480 219 G HA2 -0.308 3.652 3.960 0.000 0.000 0.216 219 G HA3 -0.308 3.652 3.960 0.000 0.000 0.216 219 G C 1.709 176.654 174.900 0.074 0.000 1.200 219 G CA 0.764 45.889 45.100 0.041 0.000 0.782 219 G HN 0.538 nan 8.290 nan 0.000 0.554 220 A N 0.099 122.965 122.820 0.078 0.000 1.968 220 A HA 0.165 4.485 4.320 0.000 0.000 0.217 220 A C 2.461 180.172 177.584 0.212 0.000 1.169 220 A CA 1.580 53.690 52.037 0.121 0.000 0.638 220 A CB -0.304 18.758 19.000 0.104 0.000 0.812 220 A HN 0.390 nan 8.150 nan 0.000 0.446 221 M N -0.449 119.264 119.600 0.188 0.000 2.065 221 M HA -0.190 4.290 4.480 0.000 0.000 0.259 221 M C 2.547 179.127 176.300 0.467 0.000 1.069 221 M CA 1.729 57.214 55.300 0.308 0.000 1.110 221 M CB -0.385 32.215 32.600 -0.001 0.000 1.328 221 M HN 0.473 nan 8.290 nan 0.000 0.405 222 A N 0.021 122.998 122.820 0.262 0.000 1.898 222 A HA -0.000 4.320 4.320 0.000 0.000 0.216 222 A C 2.323 180.055 177.584 0.246 0.000 1.181 222 A CA 1.745 53.928 52.037 0.244 0.000 0.620 222 A CB -0.931 18.154 19.000 0.142 0.000 0.819 222 A HN 0.508 nan 8.150 nan 0.000 0.442 223 A N -0.717 122.223 122.820 0.200 0.000 1.972 223 A HA -0.040 4.280 4.320 0.000 0.000 0.219 223 A C 2.399 180.113 177.584 0.217 0.000 1.169 223 A CA 1.980 54.117 52.037 0.167 0.000 0.635 223 A CB -0.679 18.381 19.000 0.100 0.000 0.810 223 A HN 0.428 nan 8.150 nan 0.000 0.446 224 S N -0.989 114.874 115.700 0.271 0.000 2.406 224 S HA -0.081 4.389 4.470 0.000 0.000 0.228 224 S C 2.090 176.840 174.600 0.250 0.000 1.020 224 S CA 1.383 59.748 58.200 0.275 0.000 0.965 224 S CB -0.205 63.152 63.200 0.260 0.000 0.798 224 S HN 0.619 nan 8.310 nan 0.000 0.488 225 R N 1.232 121.850 120.500 0.196 0.000 2.119 225 R HA 0.086 4.426 4.340 0.000 0.000 0.222 225 R C 1.267 177.725 176.300 0.263 0.000 1.088 225 R CA 1.340 57.468 56.100 0.047 0.000 0.984 225 R CB -0.693 29.739 30.300 0.219 0.000 0.884 225 R HN 0.372 nan 8.270 nan 0.000 0.447 226 G N -0.532 108.536 108.800 0.446 0.000 2.132 226 G HA2 -0.262 3.698 3.960 0.000 0.000 0.228 226 G HA3 -0.262 3.698 3.960 0.000 0.000 0.228 226 G C 0.179 175.320 174.900 0.402 0.000 1.000 226 G CA 0.273 45.688 45.100 0.525 0.000 0.693 226 G HN 0.653 nan 8.290 nan 0.000 0.515 227 C N -1.105 118.395 119.300 0.332 0.000 2.454 227 C HA 0.901 5.361 4.460 0.000 0.000 0.336 227 C C 0.610 175.666 174.990 0.110 0.000 1.189 227 C CA -1.101 58.020 59.018 0.171 0.000 1.877 227 C CB 1.910 29.782 27.740 0.219 0.000 2.348 227 C HN 0.942 nan 8.230 nan 0.000 0.508 228 V N 3.062 122.993 119.914 0.027 0.000 2.417 228 V HA 0.612 4.732 4.120 0.000 0.000 0.291 228 V C -0.458 175.633 176.094 -0.006 0.000 1.024 228 V CA -0.162 62.149 62.300 0.018 0.000 0.861 228 V CB 1.666 33.486 31.823 -0.005 0.000 0.985 228 V HN 0.898 nan 8.190 nan 0.000 0.436 229 V N 8.531 128.449 119.914 0.007 0.000 2.328 229 V HA 0.472 4.592 4.120 0.000 0.000 0.278 229 V C -0.019 176.060 176.094 -0.025 0.000 1.021 229 V CA -0.327 61.967 62.300 -0.009 0.000 0.838 229 V CB 1.309 33.135 31.823 0.005 0.000 0.999 229 V HN 0.703 nan 8.190 nan 0.000 0.447 230 I N 4.852 125.385 120.570 -0.061 0.000 2.306 230 I HA 0.674 4.844 4.170 0.000 0.000 0.288 230 I C 0.426 176.504 176.117 -0.066 0.000 1.036 230 I CA -0.129 61.118 61.300 -0.088 0.000 1.221 230 I CB 1.306 39.204 38.000 -0.171 0.000 1.385 230 I HN 0.637 nan 8.210 nan 0.000 0.472 231 A N 4.598 127.403 122.820 -0.025 0.000 2.342 231 A HA 0.711 5.031 4.320 0.000 0.000 0.323 231 A C -0.032 177.560 177.584 0.014 0.000 1.125 231 A CA -0.581 51.466 52.037 0.017 0.000 0.785 231 A CB 1.228 20.266 19.000 0.062 0.000 1.221 231 A HN 0.670 nan 8.150 nan 0.000 0.463 232 S N 1.986 117.704 115.700 0.030 0.000 2.452 232 S HA 0.582 5.052 4.470 0.000 0.000 0.284 232 S C -0.655 173.989 174.600 0.072 0.000 1.171 232 S CA -0.454 57.772 58.200 0.043 0.000 1.064 232 S CB 0.730 63.957 63.200 0.046 0.000 0.967 232 S HN 1.216 nan 8.310 nan 0.000 0.484 233 L N 3.352 124.620 121.223 0.076 0.000 2.349 233 L HA 0.608 4.948 4.340 0.000 0.000 0.278 233 L C -0.889 176.029 176.870 0.079 0.000 0.996 233 L CA -0.483 54.403 54.840 0.077 0.000 0.825 233 L CB 1.415 43.517 42.059 0.073 0.000 1.243 233 L HN 0.897 nan 8.230 nan 0.000 0.412 234 N N 5.743 124.485 118.700 0.069 0.000 2.446 234 N HA 0.613 5.353 4.740 0.000 0.000 0.265 234 N C -2.167 173.371 175.510 0.047 0.000 0.975 234 N CA -1.201 51.886 53.050 0.063 0.000 0.928 234 N CB 1.667 40.189 38.487 0.059 0.000 1.160 234 N HN 0.491 nan 8.380 nan 0.000 0.495 235 P HA 0.253 nan 4.420 nan 0.000 0.207 235 P C -0.155 177.160 177.300 0.025 0.000 1.109 235 P CA 0.613 63.733 63.100 0.034 0.000 0.736 235 P CB -0.081 31.639 31.700 0.034 0.000 0.912 236 T N -1.871 112.695 114.554 0.020 0.000 7.714 236 T HA -0.235 4.115 4.350 0.000 0.000 0.312 236 T C 1.361 176.067 174.700 0.010 0.000 1.937 236 T CA 1.318 63.425 62.100 0.013 0.000 2.886 236 T CB -2.653 66.222 68.868 0.012 0.000 2.426 236 T HN 0.374 nan 8.240 nan 0.000 1.226 237 S N 1.263 116.970 115.700 0.012 0.000 2.382 237 S HA -0.141 4.329 4.470 0.000 0.000 0.228 237 S C 1.229 175.834 174.600 0.007 0.000 1.027 237 S CA 1.424 59.630 58.200 0.009 0.000 0.991 237 S CB -0.354 62.853 63.200 0.012 0.000 0.823 237 S HN 0.697 nan 8.310 nan 0.000 0.469 238 N N 1.402 120.107 118.700 0.008 0.000 2.741 238 N HA -0.119 4.621 4.740 0.000 0.000 0.251 238 N C -1.689 173.824 175.510 0.006 0.000 1.112 238 N CA 1.155 54.208 53.050 0.006 0.000 0.750 238 N CB -1.489 37.001 38.487 0.004 0.000 1.119 238 N HN 0.499 nan 8.380 nan 0.000 0.561 239 D N 1.185 121.590 120.400 0.008 0.000 2.392 239 D HA 0.106 4.746 4.640 0.000 0.000 0.228 239 D C 0.862 177.168 176.300 0.010 0.000 1.074 239 D CA -0.356 53.648 54.000 0.008 0.000 0.838 239 D CB 0.568 41.373 40.800 0.008 0.000 1.067 239 D HN 0.166 nan 8.370 nan 0.000 0.511 240 D N 0.910 121.316 120.400 0.009 0.000 2.403 240 D HA -0.124 4.516 4.640 0.000 0.000 0.260 240 D C 0.783 177.091 176.300 0.012 0.000 1.243 240 D CA 0.184 54.191 54.000 0.011 0.000 0.918 240 D CB 0.544 41.349 40.800 0.009 0.000 0.939 240 D HN 0.323 nan 8.370 nan 0.000 0.507 241 K N -0.124 120.283 120.400 0.012 0.000 2.436 241 K HA 0.170 4.490 4.320 0.000 0.000 0.198 241 K C 1.579 178.190 176.600 0.019 0.000 1.174 241 K CA -0.206 56.089 56.287 0.013 0.000 0.951 241 K CB 0.684 33.190 32.500 0.009 0.000 1.040 241 K HN 0.100 nan 8.250 nan 0.000 0.536 242 I N 0.070 120.652 120.570 0.019 0.000 4.032 242 I HA -0.014 4.156 4.170 0.000 0.000 0.313 242 I C 1.488 177.622 176.117 0.028 0.000 1.272 242 I CA 0.132 61.447 61.300 0.025 0.000 1.307 242 I CB 0.945 38.958 38.000 0.022 0.000 1.155 242 I HN -0.119 nan 8.210 nan 0.000 0.431 243 V N 0.810 120.739 119.914 0.024 0.000 2.871 243 V HA -0.105 4.015 4.120 0.000 0.000 0.256 243 V C 1.572 177.682 176.094 0.027 0.000 1.082 243 V CA 1.781 64.095 62.300 0.024 0.000 1.105 243 V CB -0.309 31.525 31.823 0.019 0.000 0.713 243 V HN 0.404 nan 8.190 nan 0.000 0.473 244 E N -0.901 119.315 120.200 0.027 0.000 2.474 244 E HA 0.084 4.434 4.350 0.000 0.000 0.195 244 E C 1.416 178.038 176.600 0.038 0.000 1.039 244 E CA -0.025 56.392 56.400 0.029 0.000 0.881 244 E CB 0.574 30.288 29.700 0.024 0.000 0.970 244 E HN 0.443 nan 8.360 nan 0.000 0.486 245 L N -0.164 121.085 121.223 0.043 0.000 2.463 245 L HA 0.075 4.416 4.340 0.000 0.000 0.219 245 L C 0.860 177.762 176.870 0.054 0.000 1.088 245 L CA 0.588 55.462 54.840 0.056 0.000 0.849 245 L CB 1.052 43.149 42.059 0.063 0.000 1.012 245 L HN -0.109 nan 8.230 nan 0.000 0.468 246 V N -0.069 119.873 119.914 0.046 0.000 3.021 246 V HA 0.167 4.287 4.120 0.000 0.000 0.385 246 V C 1.018 177.136 176.094 0.040 0.000 1.303 246 V CA 0.260 62.587 62.300 0.046 0.000 1.471 246 V CB -0.514 31.335 31.823 0.044 0.000 1.419 246 V HN 0.389 nan 8.190 nan 0.000 0.551 247 K N -0.841 119.582 120.400 0.039 0.000 2.706 247 K HA 0.138 4.458 4.320 0.000 0.000 0.179 247 K C 1.500 178.119 176.600 0.033 0.000 1.768 247 K CA -0.070 56.237 56.287 0.033 0.000 1.281 247 K CB 0.645 33.162 32.500 0.029 0.000 1.819 247 K HN 0.185 nan 8.250 nan 0.000 0.602 248 E N 0.498 120.721 120.200 0.038 0.000 2.216 248 E HA 0.119 4.469 4.350 0.000 0.000 0.192 248 E C 1.649 178.271 176.600 0.037 0.000 0.973 248 E CA 0.835 57.258 56.400 0.039 0.000 0.851 248 E CB 0.501 30.230 29.700 0.048 0.000 0.804 248 E HN 0.326 nan 8.360 nan 0.000 0.477 249 A N 1.092 123.936 122.820 0.041 0.000 1.873 249 A HA -0.131 4.189 4.320 0.000 0.000 0.215 249 A C 2.446 180.048 177.584 0.030 0.000 1.186 249 A CA 1.767 53.825 52.037 0.034 0.000 0.616 249 A CB -0.425 18.601 19.000 0.043 0.000 0.823 249 A HN 0.150 nan 8.150 nan 0.000 0.442 250 S N -0.777 114.944 115.700 0.034 0.000 2.368 250 S HA -0.134 4.336 4.470 0.000 0.000 0.224 250 S C 2.007 176.622 174.600 0.024 0.000 1.029 250 S CA 1.285 59.504 58.200 0.032 0.000 0.988 250 S CB -0.319 62.903 63.200 0.037 0.000 0.838 250 S HN 0.652 nan 8.310 nan 0.000 0.462 251 R N 1.697 122.211 120.500 0.023 0.000 2.126 251 R HA -0.064 4.276 4.340 0.000 0.000 0.224 251 R C 0.385 176.693 176.300 0.013 0.000 1.128 251 R CA 1.849 57.960 56.100 0.018 0.000 0.895 251 R CB -0.196 30.117 30.300 0.020 0.000 0.817 251 R HN 0.427 nan 8.270 nan 0.000 0.435 252 S N -0.191 115.518 115.700 0.015 0.000 2.272 252 S HA 0.363 4.833 4.470 0.000 0.000 0.207 252 S C -0.540 174.064 174.600 0.007 0.000 1.336 252 S CA -0.898 57.308 58.200 0.011 0.000 1.259 252 S CB 0.903 64.112 63.200 0.014 0.000 1.130 252 S HN 0.356 nan 8.310 nan 0.000 0.444 253 N N 1.134 119.837 118.700 0.005 0.000 1.986 253 N HA 0.115 4.855 4.740 0.000 0.000 0.227 253 N C -0.449 175.064 175.510 0.005 0.000 1.387 253 N CA 0.238 53.287 53.050 -0.003 0.000 0.810 253 N CB 1.482 39.964 38.487 -0.008 0.000 1.140 253 N HN 0.628 nan 8.380 nan 0.000 0.504 254 S N -1.567 114.138 115.700 0.008 0.000 2.607 254 S HA 0.557 5.027 4.470 0.000 0.000 0.303 254 S C 0.864 175.466 174.600 0.004 0.000 1.086 254 S CA -0.416 57.791 58.200 0.011 0.000 0.995 254 S CB 2.116 65.326 63.200 0.016 0.000 1.084 254 S HN -0.037 nan 8.310 nan 0.000 0.507 255 T N 1.455 116.012 114.554 0.005 0.000 2.901 255 T HA 0.201 4.551 4.350 0.000 0.000 0.252 255 T C 0.639 175.328 174.700 -0.020 0.000 1.035 255 T CA 0.605 62.699 62.100 -0.010 0.000 1.142 255 T CB -0.203 68.665 68.868 -0.000 0.000 0.869 255 T HN 0.607 nan 8.240 nan 0.000 0.442 256 S N 0.418 116.120 115.700 0.003 0.000 2.689 256 S HA 0.776 5.246 4.470 0.000 0.000 0.306 256 S C -1.340 173.269 174.600 0.015 0.000 1.104 256 S CA -0.726 57.479 58.200 0.009 0.000 0.973 256 S CB 2.016 65.247 63.200 0.051 0.000 1.121 256 S HN 0.196 nan 8.310 nan 0.000 0.523 257 L N 1.690 122.922 121.223 0.016 0.000 2.464 257 L HA 0.650 4.990 4.340 0.000 0.000 0.266 257 L C -1.694 175.197 176.870 0.035 0.000 0.965 257 L CA -0.357 54.498 54.840 0.026 0.000 0.833 257 L CB 1.866 43.938 42.059 0.022 0.000 1.296 257 L HN 0.474 nan 8.230 nan 0.000 0.405 258 V N 6.276 126.224 119.914 0.056 0.000 2.376 258 V HA 0.544 4.664 4.120 0.000 0.000 0.287 258 V C -0.350 175.890 176.094 0.244 0.000 1.015 258 V CA -0.443 61.917 62.300 0.100 0.000 0.834 258 V CB 1.535 33.358 31.823 0.001 0.000 1.001 258 V HN 0.674 nan 8.190 nan 0.000 0.428 259 I N 4.292 125.033 120.570 0.285 0.000 2.545 259 I HA 0.595 4.765 4.170 0.000 0.000 0.292 259 I C 0.530 176.744 176.117 0.162 0.000 1.040 259 I CA -0.224 61.230 61.300 0.256 0.000 1.068 259 I CB 2.414 40.474 38.000 0.100 0.000 1.251 259 I HN 0.739 nan 8.210 nan 0.000 0.424 260 S N 4.185 119.775 115.700 -0.183 0.000 2.592 260 S HA 0.497 4.967 4.470 0.000 0.000 0.271 260 S C 0.135 174.514 174.600 -0.367 0.000 1.326 260 S CA -0.266 57.485 58.200 -0.748 0.000 1.024 260 S CB 1.288 63.743 63.200 -1.241 0.000 0.921 260 S HN 0.733 nan 8.310 nan 0.000 0.527 261 T N -1.081 113.259 114.554 -0.356 0.000 2.876 261 T HA 0.425 4.775 4.350 0.000 0.000 0.277 261 T C 0.306 174.901 174.700 -0.174 0.000 0.997 261 T CA -0.696 61.289 62.100 -0.191 0.000 0.966 261 T CB 0.333 69.127 68.868 -0.123 0.000 1.312 261 T HN 0.514 nan 8.240 nan 0.000 0.598 262 D N 0.085 120.420 120.400 -0.107 0.000 2.149 262 D HA 0.016 4.656 4.640 0.000 0.000 0.201 262 D C 0.793 177.048 176.300 -0.076 0.000 0.972 262 D CA 0.681 54.632 54.000 -0.081 0.000 0.835 262 D CB -0.349 40.420 40.800 -0.052 0.000 0.966 262 D HN 0.255 nan 8.370 nan 0.000 0.476 263 V N 2.796 122.666 119.914 -0.072 0.000 2.521 263 V HA -0.022 4.098 4.120 0.000 0.000 0.286 263 V C 0.219 176.269 176.094 -0.073 0.000 1.034 263 V CA -0.203 62.066 62.300 -0.052 0.000 1.045 263 V CB 0.936 32.742 31.823 -0.030 0.000 0.974 263 V HN -0.046 nan 8.190 nan 0.000 0.480 264 D N 3.754 124.131 120.400 -0.038 0.000 2.424 264 D HA 0.402 5.042 4.640 0.000 0.000 0.244 264 D C 1.145 177.452 176.300 0.011 0.000 1.134 264 D CA 1.487 55.472 54.000 -0.025 0.000 0.881 264 D CB 1.151 41.963 40.800 0.021 0.000 1.191 264 D HN 0.929 nan 8.370 nan 0.000 0.445 265 G N 2.161 110.966 108.800 0.009 0.000 2.148 265 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 265 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 265 G C 0.302 175.273 174.900 0.118 0.000 0.981 265 G CA 0.253 45.418 45.100 0.108 0.000 0.670 265 G HN 0.560 nan 8.290 nan 0.000 0.528 266 E N -0.627 119.536 120.200 -0.062 0.000 2.171 266 E HA 0.585 4.935 4.350 0.000 0.000 0.271 266 E C -0.790 175.697 176.600 -0.187 0.000 0.916 266 E CA -1.064 55.334 56.400 -0.002 0.000 0.774 266 E CB 1.020 30.716 29.700 -0.007 0.000 1.128 266 E HN 0.243 nan 8.360 nan 0.000 0.403 267 W N 1.742 123.044 121.300 0.003 0.000 2.864 267 W HA 0.359 5.019 4.660 -0.000 0.000 0.343 267 W C -0.398 176.093 176.519 -0.047 0.000 1.109 267 W CA -0.605 56.730 57.345 -0.018 0.000 1.192 267 W CB 1.575 31.022 29.460 -0.022 0.000 1.426 267 W HN 0.342 nan 8.180 nan 0.000 0.529 268 Q N 1.578 121.483 119.800 0.174 0.000 2.333 268 Q HA 0.556 4.896 4.340 0.000 0.000 0.268 268 Q C -1.270 174.723 176.000 -0.011 0.000 1.007 268 Q CA -0.560 55.263 55.803 0.034 0.000 0.810 268 Q CB 1.887 30.631 28.738 0.010 0.000 1.264 268 Q HN 0.369 nan 8.270 nan 0.000 0.452 269 V N 5.735 125.539 119.914 -0.183 0.000 2.370 269 V HA 0.356 4.476 4.120 0.000 0.000 0.279 269 V C -0.287 175.712 176.094 -0.159 0.000 1.029 269 V CA -0.531 61.638 62.300 -0.217 0.000 0.870 269 V CB 1.126 32.651 31.823 -0.496 0.000 0.984 269 V HN 0.662 nan 8.190 nan 0.000 0.451 270 L N 4.652 125.837 121.223 -0.064 0.000 2.337 270 L HA 0.450 4.790 4.340 0.000 0.000 0.269 270 L C 0.242 177.087 176.870 -0.041 0.000 1.018 270 L CA -0.141 54.672 54.840 -0.045 0.000 0.876 270 L CB 1.234 43.277 42.059 -0.026 0.000 1.236 270 L HN 0.532 nan 8.230 nan 0.000 0.436 271 T N 2.129 116.649 114.554 -0.057 0.000 2.856 271 T HA 0.326 4.676 4.350 0.000 0.000 0.292 271 T C 0.112 174.704 174.700 -0.181 0.000 0.980 271 T CA -0.310 61.729 62.100 -0.103 0.000 1.091 271 T CB 1.248 70.043 68.868 -0.121 0.000 0.936 271 T HN 0.409 nan 8.240 nan 0.000 0.503 272 R N 1.636 122.019 120.500 -0.195 0.000 2.229 272 R HA 0.297 4.637 4.340 0.000 0.000 0.328 272 R C 1.432 177.499 176.300 -0.389 0.000 1.009 272 R CA -0.244 55.725 56.100 -0.219 0.000 0.864 272 R CB 0.500 30.722 30.300 -0.130 0.000 1.085 272 R HN 0.821 nan 8.270 nan 0.000 0.453 273 T N -0.076 114.194 114.554 -0.474 0.000 3.081 273 T HA 0.330 4.680 4.350 0.000 0.000 0.250 273 T C 0.718 175.165 174.700 -0.422 0.000 1.100 273 T CA 0.224 61.858 62.100 -0.777 0.000 1.038 273 T CB 0.503 68.883 68.868 -0.812 0.000 0.962 273 T HN 0.654 nan 8.240 nan 0.000 0.516 274 G N 0.640 109.296 108.800 -0.241 0.000 2.350 274 G HA2 0.208 4.168 3.960 0.000 0.000 0.304 274 G HA3 0.208 4.168 3.960 0.000 0.000 0.304 274 G C -1.453 173.393 174.900 -0.091 0.000 1.421 274 G CA -0.965 44.047 45.100 -0.145 0.000 0.934 274 G HN 0.290 nan 8.290 nan 0.000 0.632 275 E N 0.179 120.336 120.200 -0.071 0.000 2.757 275 E HA 0.311 4.661 4.350 0.000 0.000 0.238 275 E C 1.471 178.060 176.600 -0.019 0.000 1.057 275 E CA 1.486 57.863 56.400 -0.039 0.000 0.952 275 E CB -0.516 29.161 29.700 -0.037 0.000 0.934 275 E HN 2.295 nan 8.360 nan 0.000 0.518 276 G N 3.920 112.718 108.800 -0.003 0.000 2.153 276 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 276 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 276 G C 0.157 175.069 174.900 0.020 0.000 0.994 276 G CA 0.526 45.639 45.100 0.021 0.000 0.698 276 G HN 0.467 nan 8.290 nan 0.000 0.521 277 L N -1.023 120.199 121.223 -0.001 0.000 2.376 277 L HA 0.514 4.854 4.340 0.000 0.000 0.267 277 L C 1.005 177.875 176.870 -0.001 0.000 1.035 277 L CA -1.060 53.791 54.840 0.018 0.000 0.800 277 L CB 0.671 42.741 42.059 0.019 0.000 1.290 277 L HN 0.069 nan 8.230 nan 0.000 0.462 278 Q N 0.989 120.803 119.800 0.024 0.000 2.293 278 Q HA 0.333 4.673 4.340 0.000 0.000 0.263 278 Q C -0.299 175.680 176.000 -0.035 0.000 1.002 278 Q CA -0.531 55.279 55.803 0.011 0.000 0.910 278 Q CB 1.428 30.194 28.738 0.045 0.000 1.185 278 Q HN 0.631 nan 8.270 nan 0.000 0.401 279 A N 4.567 127.357 122.820 -0.049 0.000 2.524 279 A HA 0.178 4.498 4.320 0.000 0.000 0.250 279 A C -0.166 177.386 177.584 -0.053 0.000 1.078 279 A CA -0.100 51.889 52.037 -0.080 0.000 0.761 279 A CB 0.127 19.091 19.000 -0.060 0.000 1.012 279 A HN 0.742 nan 8.150 nan 0.000 0.500 280 L N 1.804 122.979 121.223 -0.080 0.000 2.379 280 L HA 0.570 4.910 4.340 0.000 0.000 0.269 280 L C 0.799 177.670 176.870 0.002 0.000 1.084 280 L CA -0.253 54.578 54.840 -0.016 0.000 0.802 280 L CB 1.728 43.788 42.059 0.001 0.000 1.175 280 L HN 0.778 nan 8.230 nan 0.000 0.448 281 T N 1.163 115.740 114.554 0.039 0.000 2.906 281 T HA 0.610 4.960 4.350 0.000 0.000 0.295 281 T C -1.241 173.511 174.700 0.086 0.000 1.061 281 T CA -0.437 61.677 62.100 0.024 0.000 1.000 281 T CB 0.982 69.852 68.868 0.004 0.000 1.103 281 T HN 0.852 nan 8.240 nan 0.000 0.486 282 H N -0.027 118.984 119.070 -0.097 0.000 2.967 282 H HA 0.476 5.032 4.556 0.000 0.000 0.318 282 H C -1.830 173.457 175.328 -0.068 0.000 1.375 282 H CA -0.744 55.224 56.048 -0.134 0.000 1.132 282 H CB 0.954 30.457 29.762 -0.432 0.000 1.848 282 H HN 0.559 nan 8.280 nan 0.000 0.524 283 T N 2.207 116.776 114.554 0.024 0.000 2.829 283 T HA 0.453 4.803 4.350 0.000 0.000 0.280 283 T C -0.335 174.448 174.700 0.139 0.000 0.999 283 T CA -0.713 61.410 62.100 0.038 0.000 0.983 283 T CB 1.428 70.341 68.868 0.074 0.000 0.968 283 T HN 0.241 nan 8.240 nan 0.000 0.446 284 L N 3.456 124.772 121.223 0.155 0.000 2.317 284 L HA 0.467 4.807 4.340 0.000 0.000 0.281 284 L C -0.055 176.962 176.870 0.245 0.000 1.024 284 L CA -0.413 54.563 54.840 0.228 0.000 0.810 284 L CB 1.651 43.839 42.059 0.214 0.000 1.240 284 L HN 0.521 nan 8.230 nan 0.000 0.427 285 Q N 2.040 121.989 119.800 0.247 0.000 2.282 285 Q HA 0.720 5.060 4.340 0.000 0.000 0.260 285 Q C -0.314 175.861 176.000 0.292 0.000 0.964 285 Q CA -0.469 55.497 55.803 0.272 0.000 0.880 285 Q CB 2.164 31.059 28.738 0.262 0.000 1.286 285 Q HN 0.727 nan 8.270 nan 0.000 0.445 286 T N -1.830 112.874 114.554 0.249 0.000 2.903 286 T HA 0.811 5.161 4.350 0.000 0.000 0.299 286 T C -0.474 174.264 174.700 0.063 0.000 1.093 286 T CA -0.747 61.380 62.100 0.045 0.000 1.002 286 T CB 1.692 70.565 68.868 0.008 0.000 1.127 286 T HN 0.550 nan 8.240 nan 0.000 0.488 287 S N 0.809 116.461 115.700 -0.080 0.000 2.588 287 S HA 0.707 5.177 4.470 0.000 0.000 0.275 287 S C -1.491 173.033 174.600 -0.126 0.000 1.130 287 S CA -1.026 57.185 58.200 0.019 0.000 0.855 287 S CB 0.766 64.120 63.200 0.256 0.000 1.116 287 S HN 0.717 nan 8.310 nan 0.000 0.472 288 Y N 0.463 120.807 120.300 0.074 0.000 2.307 288 Y HA 0.681 5.231 4.550 0.000 0.000 0.324 288 Y C 1.282 177.205 175.900 0.039 0.000 1.238 288 Y CA 0.531 58.661 58.100 0.050 0.000 1.280 288 Y CB 1.242 39.732 38.460 0.050 0.000 1.248 288 Y HN 1.087 nan 8.280 nan 0.000 0.508 289 G N 0.211 109.124 108.800 0.190 0.000 3.234 289 G HA2 0.257 4.217 3.960 0.000 0.000 0.159 289 G HA3 0.257 4.217 3.960 0.000 0.000 0.159 289 G C -1.092 173.845 174.900 0.063 0.000 1.175 289 G CA -0.758 44.404 45.100 0.103 0.000 0.900 289 G HN 0.534 nan 8.290 nan 0.000 0.621 290 E N 0.193 120.394 120.200 0.002 0.000 2.373 290 E HA 0.172 4.522 4.350 0.000 0.000 0.267 290 E C -0.183 176.381 176.600 -0.061 0.000 1.032 290 E CA -0.229 56.093 56.400 -0.130 0.000 0.889 290 E CB 0.082 29.671 29.700 -0.185 0.000 0.984 290 E HN 0.539 nan 8.360 nan 0.000 0.425 291 H N 2.437 121.527 119.070 0.034 0.000 2.713 291 H HA -0.185 4.371 4.556 0.000 0.000 0.311 291 H C 0.222 175.576 175.328 0.043 0.000 1.175 291 H CA 0.821 56.884 56.048 0.025 0.000 1.143 291 H CB -1.935 27.836 29.762 0.015 0.000 1.434 291 H HN 0.605 nan 8.280 nan 0.000 0.418 292 S N -2.838 112.942 115.700 0.133 0.000 3.380 292 S HA -0.180 4.290 4.470 0.000 0.000 0.300 292 S C 0.794 175.563 174.600 0.281 0.000 1.255 292 S CA 0.716 59.029 58.200 0.189 0.000 0.963 292 S CB -1.133 62.131 63.200 0.108 0.000 1.106 292 S HN 0.383 nan 8.310 nan 0.000 0.629 293 V N 2.052 122.084 119.914 0.197 0.000 2.439 293 V HA 0.282 4.402 4.120 0.000 0.000 0.271 293 V C 0.385 176.534 176.094 0.092 0.000 1.040 293 V CA -0.067 62.309 62.300 0.127 0.000 1.002 293 V CB 0.955 32.832 31.823 0.091 0.000 1.000 293 V HN 0.425 nan 8.190 nan 0.000 0.477 294 L N 6.148 127.375 121.223 0.006 0.000 2.350 294 L HA 0.554 4.894 4.340 0.000 0.000 0.275 294 L C 0.388 177.167 176.870 -0.152 0.000 1.099 294 L CA 0.764 55.504 54.840 -0.167 0.000 0.808 294 L CB 1.654 43.541 42.059 -0.287 0.000 1.149 294 L HN 0.734 nan 8.230 nan 0.000 0.442 295 T N 5.383 119.817 114.554 -0.199 0.000 2.829 295 T HA 0.576 4.926 4.350 0.000 0.000 0.280 295 T C -0.318 174.198 174.700 -0.306 0.000 0.999 295 T CA -0.280 61.700 62.100 -0.201 0.000 0.983 295 T CB 1.122 69.887 68.868 -0.171 0.000 0.968 295 T HN 0.366 nan 8.240 nan 0.000 0.446 296 I N 3.547 124.012 120.570 -0.175 0.000 2.321 296 I HA 0.289 4.459 4.170 0.000 0.000 0.291 296 I C 0.575 176.675 176.117 -0.027 0.000 0.998 296 I CA -0.970 60.282 61.300 -0.080 0.000 1.227 296 I CB 0.727 38.795 38.000 0.114 0.000 1.368 296 I HN 0.534 nan 8.210 nan 0.000 0.466 297 H N 4.235 123.381 119.070 0.127 0.000 2.603 297 H HA 0.226 4.782 4.556 0.000 0.000 0.370 297 H C 0.528 175.878 175.328 0.037 0.000 1.225 297 H CA -0.084 56.011 56.048 0.077 0.000 1.410 297 H CB 1.122 30.921 29.762 0.062 0.000 1.495 297 H HN 0.576 nan 8.280 nan 0.000 0.602 298 T N 0.036 114.658 114.554 0.113 0.000 3.053 298 T HA 0.039 4.389 4.350 0.000 0.000 0.236 298 T C 0.962 175.666 174.700 0.006 0.000 0.996 298 T CA 0.365 62.445 62.100 -0.034 0.000 1.185 298 T CB 0.365 69.162 68.868 -0.117 0.000 0.892 298 T HN 0.454 nan 8.240 nan 0.000 0.432 314 T N -1.615 112.996 114.554 0.096 0.000 2.907 314 T HA 0.505 4.855 4.350 0.000 0.000 0.298 314 T C 0.513 175.250 174.700 0.062 0.000 1.017 314 T CA -0.728 61.414 62.100 0.070 0.000 1.118 314 T CB 0.635 69.540 68.868 0.061 0.000 0.948 314 T HN 0.398 nan 8.240 nan 0.000 0.531 315 V N 1.880 121.824 119.914 0.050 0.000 2.432 315 V HA 0.574 4.694 4.120 0.000 0.000 0.275 315 V C 0.042 176.153 176.094 0.028 0.000 1.043 315 V CA -1.106 61.218 62.300 0.041 0.000 0.925 315 V CB 0.493 32.342 31.823 0.042 0.000 0.985 315 V HN 0.991 nan 8.190 nan 0.000 0.466 316 I N 5.033 125.614 120.570 0.018 0.000 2.330 316 I HA 0.467 4.637 4.170 0.000 0.000 0.289 316 I C 0.296 176.417 176.117 0.007 0.000 1.001 316 I CA -0.481 60.826 61.300 0.011 0.000 1.193 316 I CB 0.856 38.860 38.000 0.006 0.000 1.345 316 I HN 0.686 nan 8.210 nan 0.000 0.461 317 K N 5.247 125.652 120.400 0.009 0.000 2.102 317 K HA 0.269 4.589 4.320 0.000 0.000 0.244 317 K C -0.177 176.426 176.600 0.005 0.000 1.021 317 K CA -0.433 55.858 56.287 0.007 0.000 0.913 317 K CB 0.434 32.939 32.500 0.009 0.000 1.062 317 K HN 0.634 nan 8.250 nan 0.000 0.485 318 N N 0.868 119.571 118.700 0.005 0.000 2.235 318 N HA -0.122 4.618 4.740 0.000 0.000 0.231 318 N C 0.279 175.792 175.510 0.005 0.000 1.330 318 N CA 0.958 54.010 53.050 0.004 0.000 0.898 318 N CB 0.266 38.755 38.487 0.005 0.000 1.151 318 N HN 0.714 nan 8.380 nan 0.000 0.472 319 D N -1.464 118.938 120.400 0.005 0.000 2.673 319 D HA -0.312 4.328 4.640 0.000 0.000 0.186 319 D C 0.433 176.736 176.300 0.004 0.000 1.079 319 D CA 2.097 56.100 54.000 0.004 0.000 1.050 319 D CB -1.012 39.791 40.800 0.005 0.000 1.118 319 D HN 0.686 nan 8.370 nan 0.000 0.426 320 E N -0.409 119.793 120.200 0.004 0.000 2.318 320 E HA 0.177 4.527 4.350 0.000 0.000 0.193 320 E C 2.142 178.744 176.600 0.002 0.000 0.998 320 E CA 0.492 56.894 56.400 0.003 0.000 0.859 320 E CB 0.154 29.857 29.700 0.004 0.000 0.812 320 E HN 0.505 nan 8.360 nan 0.000 0.492 321 L N 1.092 122.317 121.223 0.002 0.000 2.095 321 L HA -0.111 4.229 4.340 0.000 0.000 0.204 321 L C 2.306 179.178 176.870 0.004 0.000 1.080 321 L CA 1.064 55.905 54.840 0.002 0.000 0.759 321 L CB 0.131 42.191 42.059 0.001 0.000 0.914 321 L HN 0.011 nan 8.230 nan 0.000 0.439 322 E N -0.724 119.479 120.200 0.005 0.000 2.072 322 E HA -0.218 4.132 4.350 0.000 0.000 0.191 322 E C 2.254 178.857 176.600 0.004 0.000 0.985 322 E CA 1.346 57.749 56.400 0.006 0.000 0.801 322 E CB -0.061 29.643 29.700 0.006 0.000 0.750 322 E HN 0.377 nan 8.360 nan 0.000 0.452 323 S N 0.097 115.799 115.700 0.003 0.000 2.419 323 S HA -0.084 4.386 4.470 0.000 0.000 0.233 323 S C 1.957 176.557 174.600 -0.000 0.000 1.016 323 S CA 0.615 58.816 58.200 0.001 0.000 0.974 323 S CB 0.113 63.314 63.200 0.001 0.000 0.786 323 S HN 0.021 nan 8.310 nan 0.000 0.492 324 V N 1.610 121.524 119.914 0.000 0.000 2.788 324 V HA 0.150 4.270 4.120 0.000 0.000 0.251 324 V C 1.171 177.265 176.094 0.001 0.000 1.068 324 V CA 0.761 63.061 62.300 -0.001 0.000 1.090 324 V CB -0.398 31.425 31.823 0.000 0.000 0.710 324 V HN 0.450 nan 8.190 nan 0.000 0.467 325 L N 1.716 122.942 121.223 0.005 0.000 2.650 325 L HA 0.170 4.510 4.340 0.000 0.000 0.239 325 L C 0.546 177.419 176.870 0.005 0.000 1.412 325 L CA 0.329 55.174 54.840 0.008 0.000 1.219 325 L CB -0.774 41.292 42.059 0.012 0.000 1.534 325 L HN 0.223 nan 8.230 nan 0.000 0.430 326 R N 1.379 121.879 120.500 0.000 0.000 3.570 326 R HA 0.217 4.557 4.340 0.000 0.000 0.233 326 R C 0.407 176.704 176.300 -0.004 0.000 1.492 326 R CA -0.136 55.963 56.100 -0.003 0.000 1.504 326 R CB 0.276 30.572 30.300 -0.007 0.000 1.314 326 R HN 0.351 nan 8.270 nan 0.000 0.687 327 R N 1.153 121.655 120.500 0.003 0.000 2.696 327 R HA 0.202 4.543 4.340 0.000 0.000 0.355 327 R C 0.619 176.922 176.300 0.005 0.000 1.138 327 R CA -0.160 55.943 56.100 0.005 0.000 1.059 327 R CB 0.643 30.951 30.300 0.014 0.000 1.380 327 R HN 0.271 nan 8.270 nan 0.000 0.578 328 L N -0.840 120.384 121.223 0.002 0.000 2.663 328 L HA 0.385 4.725 4.340 0.000 0.000 0.218 328 L C 0.882 177.751 176.870 -0.001 0.000 1.043 328 L CA 1.299 56.141 54.840 0.003 0.000 0.876 328 L CB 0.404 42.465 42.059 0.004 0.000 1.263 328 L HN 0.361 nan 8.230 nan 0.000 0.486 329 T N 0.000 114.552 114.554 -0.003 0.000 3.816 329 T HA 0.000 4.350 4.350 0.000 0.000 0.228 329 T CA 0.000 nan 62.100 nan 0.000 1.349 329 T CB 0.000 nan 68.868 nan 0.000 0.612 329 T HN 0.000 nan 8.240 nan 0.000 0.658