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 1rz1_1_H DATA FIRST_RESID 2 DATA SEQUENCE DDRLFRNAXG KFATGVTVIT TELNGAVHGX TANAFXSVSL NPKLVLVSIG DATA SEQUENCE EKAKXLEKIQ QSKKYAVNIL SQDQKVLSXN FAGQLEKPVD VQFEELGGLP DATA SEQUENCE VIKDALAQIS CQVVNEVQAG DHTLFIGEVT DIKITEQDPL LFFSGKYHQL DATA SEQUENCE AQ 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.338 176.300 0.063 0.000 2.045 2 D CA 0.000 54.020 54.000 0.034 0.000 0.868 2 D CB 0.000 40.821 40.800 0.036 0.000 0.688 3 D N -0.477 119.962 120.400 0.066 0.000 2.213 3 D HA 0.067 4.707 4.640 0.001 0.000 0.205 3 D C 1.615 178.001 176.300 0.143 0.000 0.961 3 D CA 0.552 54.618 54.000 0.111 0.000 0.853 3 D CB 0.235 41.080 40.800 0.076 0.000 0.967 3 D HN 0.158 nan 8.370 nan 0.000 0.496 4 R N 0.067 120.620 120.500 0.087 0.000 2.073 4 R HA -0.062 4.279 4.340 0.001 0.000 0.229 4 R C 2.067 178.403 176.300 0.059 0.000 1.120 4 R CA 0.567 56.704 56.100 0.062 0.000 0.967 4 R CB -0.256 30.065 30.300 0.035 0.000 0.862 4 R HN 0.123 nan 8.270 nan 0.000 0.436 5 L N 0.371 121.637 121.223 0.073 0.000 2.046 5 L HA -0.165 4.176 4.340 0.001 0.000 0.208 5 L C 1.946 178.873 176.870 0.095 0.000 1.077 5 L CA 1.703 56.583 54.840 0.066 0.000 0.747 5 L CB -0.718 41.381 42.059 0.067 0.000 0.896 5 L HN 0.135 nan 8.230 nan 0.000 0.432 6 F N 0.296 120.243 119.950 -0.006 0.000 2.102 6 F HA -0.185 4.342 4.527 0.001 0.000 0.298 6 F C 2.600 178.398 175.800 -0.002 0.000 1.105 6 F CA 1.685 59.682 58.000 -0.005 0.000 1.239 6 F CB -0.285 38.712 39.000 -0.004 0.000 0.991 6 F HN -0.001 nan 8.300 nan 0.000 0.474 7 R N 0.043 120.527 120.500 -0.026 0.000 2.096 7 R HA -0.154 4.186 4.340 0.001 0.000 0.235 7 R C 1.963 178.180 176.300 -0.140 0.000 1.127 7 R CA 1.446 57.480 56.100 -0.110 0.000 0.968 7 R CB -0.457 29.856 30.300 0.020 0.000 0.861 7 R HN 0.289 nan 8.270 nan 0.000 0.440 8 N N 0.659 119.302 118.700 -0.095 0.000 2.120 8 N HA -0.075 4.665 4.740 0.001 0.000 0.188 8 N C 0.692 176.116 175.510 -0.142 0.000 1.024 8 N CA 1.120 54.102 53.050 -0.114 0.000 0.852 8 N CB -0.410 38.033 38.487 -0.074 0.000 1.003 8 N HN 0.178 nan 8.380 nan 0.000 0.424 12 K N 0.389 120.726 120.400 -0.104 0.000 2.459 12 K HA 0.255 4.575 4.320 0.001 0.000 0.193 12 K C -0.155 176.641 176.600 0.326 0.000 1.030 12 K CA -0.396 55.910 56.287 0.032 0.000 1.026 12 K CB -0.021 32.510 32.500 0.052 0.000 0.809 12 K HN 0.337 nan 8.250 nan 0.000 0.504 13 F N 1.985 121.992 119.950 0.094 0.000 2.350 13 F HA 0.356 4.883 4.527 0.001 0.000 0.365 13 F C 0.109 176.020 175.800 0.185 0.000 1.122 13 F CA -1.528 56.543 58.000 0.120 0.000 1.139 13 F CB 0.302 39.329 39.000 0.046 0.000 1.220 13 F HN -0.065 nan 8.300 nan 0.000 0.499 14 A N 4.340 127.035 122.820 -0.209 0.000 2.445 14 A HA 0.558 4.878 4.320 0.001 0.000 0.242 14 A C 0.189 177.559 177.584 -0.356 0.000 1.075 14 A CA 0.482 52.438 52.037 -0.135 0.000 0.777 14 A CB -0.023 18.835 19.000 -0.236 0.000 1.013 14 A HN 0.856 nan 8.150 nan 0.000 0.493 15 T N -0.710 113.816 114.554 -0.046 0.000 2.841 15 T HA 0.718 5.068 4.350 0.001 0.000 0.296 15 T C 0.402 175.167 174.700 0.109 0.000 1.166 15 T CA -0.135 61.970 62.100 0.009 0.000 1.007 15 T CB 1.148 70.104 68.868 0.146 0.000 1.253 15 T HN 1.339 nan 8.240 nan 0.000 0.511 16 G N -0.341 108.528 108.800 0.115 0.000 2.570 16 G HA2 0.549 4.509 3.960 0.001 0.000 0.276 16 G HA3 0.549 4.509 3.960 0.001 0.000 0.276 16 G C -0.910 174.084 174.900 0.158 0.000 1.346 16 G CA -0.647 44.534 45.100 0.136 0.000 1.034 16 G HN 0.954 nan 8.290 nan 0.000 0.512 17 V N -0.258 119.731 119.914 0.126 0.000 2.709 17 V HA 0.671 4.792 4.120 0.001 0.000 0.308 17 V C 0.227 176.338 176.094 0.027 0.000 1.062 17 V CA -0.379 61.978 62.300 0.095 0.000 0.901 17 V CB 1.541 33.451 31.823 0.145 0.000 1.003 17 V HN 1.197 nan 8.190 nan 0.000 0.425 18 T N 0.879 115.423 114.554 -0.016 0.000 2.916 18 T HA 0.830 5.181 4.350 0.001 0.000 0.292 18 T C -0.946 173.705 174.700 -0.083 0.000 1.064 18 T CA -0.782 61.264 62.100 -0.090 0.000 1.011 18 T CB 2.000 70.741 68.868 -0.212 0.000 1.152 18 T HN 0.365 nan 8.240 nan 0.000 0.510 19 V N 2.597 122.433 119.914 -0.132 0.000 2.417 19 V HA 0.437 4.557 4.120 0.001 0.000 0.291 19 V C -0.295 175.684 176.094 -0.191 0.000 1.024 19 V CA -1.061 61.123 62.300 -0.194 0.000 0.861 19 V CB 1.387 32.986 31.823 -0.372 0.000 0.985 19 V HN 0.784 nan 8.190 nan 0.000 0.436 20 I N 4.827 125.302 120.570 -0.158 0.000 2.371 20 I HA 0.415 4.585 4.170 0.001 0.000 0.290 20 I C 0.654 176.698 176.117 -0.121 0.000 1.028 20 I CA 0.259 61.491 61.300 -0.112 0.000 1.345 20 I CB 1.251 39.175 38.000 -0.126 0.000 1.407 20 I HN 0.789 nan 8.210 nan 0.000 0.501 21 T N 1.822 116.334 114.554 -0.070 0.000 2.924 21 T HA 0.768 5.118 4.350 0.001 0.000 0.291 21 T C -0.182 174.504 174.700 -0.025 0.000 1.045 21 T CA -0.724 61.328 62.100 -0.080 0.000 1.015 21 T CB 2.761 71.566 68.868 -0.104 0.000 1.103 21 T HN 0.615 nan 8.240 nan 0.000 0.496 22 T N -0.274 114.257 114.554 -0.040 0.000 2.762 22 T HA 0.490 4.840 4.350 0.001 0.000 0.301 22 T C -2.119 172.560 174.700 -0.035 0.000 1.299 22 T CA -0.648 61.439 62.100 -0.022 0.000 1.005 22 T CB 2.061 70.928 68.868 -0.001 0.000 1.377 22 T HN 0.835 nan 8.240 nan 0.000 0.504 23 E N 1.851 122.036 120.200 -0.025 0.000 2.224 23 E HA 0.543 4.894 4.350 0.001 0.000 0.265 23 E C -1.850 174.763 176.600 0.023 0.000 0.878 23 E CA -0.701 55.684 56.400 -0.025 0.000 0.759 23 E CB 1.634 31.291 29.700 -0.071 0.000 1.164 23 E HN 0.383 nan 8.360 nan 0.000 0.414 24 L N 5.159 126.431 121.223 0.083 0.000 2.343 24 L HA 0.362 4.703 4.340 0.001 0.000 0.278 24 L C -0.371 176.530 176.870 0.052 0.000 0.996 24 L CA -0.267 54.610 54.840 0.062 0.000 0.831 24 L CB 0.957 43.050 42.059 0.057 0.000 1.232 24 L HN 0.610 nan 8.230 nan 0.000 0.413 25 N N 4.597 123.308 118.700 0.018 0.000 2.698 25 N HA -0.262 4.479 4.740 0.001 0.000 0.258 25 N C 1.017 176.529 175.510 0.003 0.000 0.978 25 N CA 1.208 54.264 53.050 0.009 0.000 0.777 25 N CB -0.550 37.945 38.487 0.013 0.000 0.907 25 N HN 1.156 nan 8.380 nan 0.000 0.543 26 G N -1.521 107.271 108.800 -0.014 0.000 2.420 26 G HA2 -0.244 3.717 3.960 0.001 0.000 0.221 26 G HA3 -0.244 3.717 3.960 0.001 0.000 0.221 26 G C 0.211 175.070 174.900 -0.068 0.000 1.117 26 G CA 0.574 45.653 45.100 -0.034 0.000 0.657 26 G HN 1.078 nan 8.290 nan 0.000 0.512 27 A N 0.623 123.407 122.820 -0.060 0.000 2.401 27 A HA 0.648 4.969 4.320 0.001 0.000 0.259 27 A C 0.408 177.810 177.584 -0.302 0.000 1.103 27 A CA 0.444 52.380 52.037 -0.169 0.000 0.789 27 A CB 0.968 19.896 19.000 -0.120 0.000 1.035 27 A HN 1.211 nan 8.150 nan 0.000 0.491 28 V N 4.990 124.634 119.914 -0.449 0.000 2.407 28 V HA 0.298 4.419 4.120 0.001 0.000 0.278 28 V C -0.059 175.666 176.094 -0.615 0.000 1.037 28 V CA -0.285 61.708 62.300 -0.511 0.000 0.900 28 V CB 0.616 31.982 31.823 -0.762 0.000 0.983 28 V HN 0.899 nan 8.190 nan 0.000 0.459 29 H N 2.880 121.874 119.070 -0.126 0.000 2.572 29 H HA 0.730 5.286 4.556 0.001 0.000 0.359 29 H C 0.220 175.527 175.328 -0.034 0.000 1.134 29 H CA -0.205 55.828 56.048 -0.026 0.000 1.187 29 H CB 2.532 32.280 29.762 -0.023 0.000 1.597 29 H HN 0.808 nan 8.280 nan 0.000 0.524 33 A N 2.592 125.412 122.820 0.001 0.000 2.488 33 A HA 0.752 5.072 4.320 0.001 0.000 0.298 33 A C 0.264 177.871 177.584 0.038 0.000 1.044 33 A CA -0.774 51.277 52.037 0.024 0.000 0.693 33 A CB 1.105 20.125 19.000 0.033 0.000 1.272 33 A HN 0.793 nan 8.150 nan 0.000 0.402 34 N N 0.853 119.591 118.700 0.065 0.000 2.181 34 N HA 0.165 4.906 4.740 0.001 0.000 0.207 34 N C 0.374 176.004 175.510 0.200 0.000 1.182 34 N CA 0.654 53.781 53.050 0.128 0.000 0.893 34 N CB 0.637 39.190 38.487 0.110 0.000 1.032 34 N HN 0.729 nan 8.380 nan 0.000 0.513 35 A N 0.894 123.816 122.820 0.171 0.000 2.990 35 A HA 0.466 4.787 4.320 0.001 0.000 0.282 35 A C -0.880 176.841 177.584 0.228 0.000 1.688 35 A CA -0.501 51.635 52.037 0.165 0.000 1.391 35 A CB -1.207 17.853 19.000 0.100 0.000 1.112 35 A HN 0.432 nan 8.150 nan 0.000 0.588 39 V N 2.633 122.501 119.914 -0.076 0.000 2.735 39 V HA 0.509 4.629 4.120 0.001 0.000 0.234 39 V C 0.939 177.021 176.094 -0.019 0.000 1.121 39 V CA 0.939 63.214 62.300 -0.043 0.000 1.160 39 V CB 0.707 32.517 31.823 -0.021 0.000 0.908 39 V HN 0.794 nan 8.190 nan 0.000 0.495 40 S N -1.352 114.344 115.700 -0.005 0.000 2.549 40 S HA 0.508 4.978 4.470 0.001 0.000 0.280 40 S C -0.121 174.484 174.600 0.008 0.000 1.109 40 S CA -0.462 57.739 58.200 0.002 0.000 0.905 40 S CB 2.007 65.211 63.200 0.007 0.000 1.081 40 S HN 0.119 nan 8.310 nan 0.000 0.477 41 L N 3.380 124.607 121.223 0.008 0.000 2.200 41 L HA 0.539 4.880 4.340 0.001 0.000 0.200 41 L C -0.026 176.850 176.870 0.011 0.000 1.072 41 L CA 1.286 56.132 54.840 0.011 0.000 0.787 41 L CB -0.217 41.847 42.059 0.009 0.000 0.957 41 L HN 0.664 nan 8.230 nan 0.000 0.459 42 N N 1.207 119.912 118.700 0.009 0.000 2.531 42 N HA 0.369 5.110 4.740 0.001 0.000 0.268 42 N C -2.419 173.096 175.510 0.008 0.000 1.023 42 N CA -0.911 52.144 53.050 0.008 0.000 0.896 42 N CB 1.312 39.803 38.487 0.007 0.000 1.233 42 N HN 0.175 nan 8.380 nan 0.000 0.512 43 P HA 0.264 nan 4.420 nan 0.000 0.279 43 P C -0.541 176.766 177.300 0.013 0.000 1.282 43 P CA -0.440 62.667 63.100 0.010 0.000 0.788 43 P CB 1.497 33.203 31.700 0.011 0.000 1.139 44 K N 0.751 121.160 120.400 0.014 0.000 2.228 44 K HA 0.334 4.655 4.320 0.001 0.000 0.284 44 K C -0.248 176.367 176.600 0.025 0.000 1.088 44 K CA -0.008 56.291 56.287 0.020 0.000 0.941 44 K CB -0.395 32.117 32.500 0.020 0.000 1.158 44 K HN 0.323 nan 8.250 nan 0.000 0.438 45 L N 2.310 123.550 121.223 0.028 0.000 2.333 45 L HA 0.659 5.000 4.340 0.001 0.000 0.269 45 L C -0.407 176.489 176.870 0.044 0.000 1.010 45 L CA -1.243 53.620 54.840 0.039 0.000 0.818 45 L CB 1.829 43.909 42.059 0.035 0.000 1.306 45 L HN 0.186 nan 8.230 nan 0.000 0.430 46 V N 2.261 122.224 119.914 0.083 0.000 3.130 46 V HA 0.602 4.723 4.120 0.001 0.000 0.310 46 V C -1.234 174.950 176.094 0.151 0.000 1.158 46 V CA -0.605 61.752 62.300 0.095 0.000 1.029 46 V CB 3.165 35.133 31.823 0.242 0.000 1.057 46 V HN 0.602 nan 8.190 nan 0.000 0.436 47 L N 3.093 124.366 121.223 0.084 0.000 2.445 47 L HA 0.894 5.235 4.340 0.001 0.000 0.262 47 L C -1.730 175.252 176.870 0.187 0.000 0.974 47 L CA -0.431 54.497 54.840 0.147 0.000 0.822 47 L CB 2.093 44.176 42.059 0.041 0.000 1.339 47 L HN 0.527 nan 8.230 nan 0.000 0.409 48 V N 2.728 122.760 119.914 0.198 0.000 2.914 48 V HA 0.679 4.800 4.120 0.001 0.000 0.314 48 V C -0.858 175.320 176.094 0.140 0.000 1.084 48 V CA -0.199 62.191 62.300 0.150 0.000 0.963 48 V CB 2.531 34.335 31.823 -0.031 0.000 1.025 48 V HN 0.822 nan 8.190 nan 0.000 0.432 49 S N 5.556 121.347 115.700 0.150 0.000 2.596 49 S HA 0.738 5.209 4.470 0.001 0.000 0.318 49 S C -1.025 173.749 174.600 0.290 0.000 1.097 49 S CA -0.473 57.842 58.200 0.190 0.000 1.080 49 S CB 0.653 63.928 63.200 0.126 0.000 0.991 49 S HN 0.537 nan 8.310 nan 0.000 0.471 50 I N 3.813 124.558 120.570 0.292 0.000 2.433 50 I HA 0.463 4.633 4.170 0.001 0.000 0.292 50 I C 0.964 177.023 176.117 -0.095 0.000 1.001 50 I CA -0.647 60.760 61.300 0.178 0.000 1.119 50 I CB 1.914 40.041 38.000 0.211 0.000 1.289 50 I HN 0.725 nan 8.210 nan 0.000 0.438 51 G N 3.492 112.049 108.800 -0.405 0.000 2.491 51 G HA2 0.099 4.059 3.960 0.001 0.000 0.242 51 G HA3 0.099 4.059 3.960 0.001 0.000 0.242 51 G C 0.896 175.609 174.900 -0.311 0.000 1.266 51 G CA -0.285 44.332 45.100 -0.804 0.000 0.844 51 G HN 0.889 nan 8.290 nan 0.000 0.571 52 E N 0.918 120.965 120.200 -0.255 0.000 2.209 52 E HA -0.163 4.187 4.350 0.001 0.000 0.196 52 E C 1.418 177.979 176.600 -0.065 0.000 0.993 52 E CA 1.071 57.409 56.400 -0.104 0.000 0.819 52 E CB -0.009 29.649 29.700 -0.069 0.000 0.745 52 E HN 0.555 nan 8.360 nan 0.000 0.477 53 K N 0.529 120.886 120.400 -0.073 0.000 2.374 53 K HA 0.259 4.579 4.320 0.001 0.000 0.196 53 K C 0.163 176.744 176.600 -0.032 0.000 1.023 53 K CA 0.125 56.388 56.287 -0.039 0.000 1.103 53 K CB 0.833 33.316 32.500 -0.028 0.000 0.848 53 K HN 0.113 nan 8.250 nan 0.000 0.528 54 A N 2.071 124.865 122.820 -0.042 0.000 2.409 54 A HA 0.166 4.487 4.320 0.001 0.000 0.262 54 A C 0.016 177.588 177.584 -0.021 0.000 1.113 54 A CA -0.338 51.684 52.037 -0.025 0.000 0.790 54 A CB 0.279 19.264 19.000 -0.025 0.000 1.046 54 A HN 0.136 nan 8.150 nan 0.000 0.496 58 E N 1.073 121.270 120.200 -0.006 0.000 2.110 58 E HA -0.215 4.135 4.350 0.001 0.000 0.193 58 E C 1.141 177.703 176.600 -0.063 0.000 0.988 58 E CA 1.122 57.513 56.400 -0.015 0.000 0.804 58 E CB -0.268 29.417 29.700 -0.026 0.000 0.745 58 E HN 0.449 nan 8.360 nan 0.000 0.458 59 K N 1.005 121.332 120.400 -0.121 0.000 2.032 59 K HA -0.073 4.248 4.320 0.001 0.000 0.209 59 K C 2.403 178.922 176.600 -0.136 0.000 1.048 59 K CA 1.192 57.387 56.287 -0.152 0.000 0.927 59 K CB -0.438 31.928 32.500 -0.222 0.000 0.712 59 K HN 0.317 nan 8.250 nan 0.000 0.441 60 I N 1.236 121.676 120.570 -0.218 0.000 2.353 60 I HA -0.231 3.940 4.170 0.001 0.000 0.248 60 I C 2.526 178.519 176.117 -0.208 0.000 1.119 60 I CA 0.916 62.026 61.300 -0.317 0.000 1.417 60 I CB -0.307 37.234 38.000 -0.764 0.000 1.078 60 I HN 0.213 nan 8.210 nan 0.000 0.421 61 Q N 0.440 120.185 119.800 -0.092 0.000 2.135 61 Q HA -0.270 4.070 4.340 0.001 0.000 0.204 61 Q C 2.198 178.224 176.000 0.043 0.000 0.981 61 Q CA 1.616 57.474 55.803 0.092 0.000 0.856 61 Q CB -0.057 28.769 28.738 0.147 0.000 0.902 61 Q HN 0.617 nan 8.270 nan 0.000 0.425 62 Q N -0.474 119.326 119.800 -0.001 0.000 2.061 62 Q HA -0.076 4.265 4.340 0.001 0.000 0.195 62 Q C 2.312 178.309 176.000 -0.005 0.000 0.967 62 Q CA 1.440 57.242 55.803 -0.002 0.000 0.829 62 Q CB 0.020 28.749 28.738 -0.016 0.000 0.900 62 Q HN 0.350 nan 8.270 nan 0.000 0.450 63 S N 0.485 116.172 115.700 -0.021 0.000 2.447 63 S HA -0.082 4.389 4.470 0.001 0.000 0.233 63 S C 0.822 175.417 174.600 -0.009 0.000 1.006 63 S CA 0.521 58.711 58.200 -0.017 0.000 0.957 63 S CB 0.029 63.215 63.200 -0.024 0.000 0.773 63 S HN 0.173 nan 8.310 nan 0.000 0.507 64 K N 0.763 121.162 120.400 -0.002 0.000 3.130 64 K HA -0.180 4.141 4.320 0.001 0.000 0.282 64 K C -0.228 176.380 176.600 0.013 0.000 1.145 64 K CA 1.683 57.985 56.287 0.026 0.000 0.831 64 K CB -2.048 30.473 32.500 0.034 0.000 1.226 64 K HN 0.924 nan 8.250 nan 0.000 0.478 65 K N -0.722 119.676 120.400 -0.003 0.000 2.536 65 K HA 0.617 4.938 4.320 0.001 0.000 0.269 65 K C -0.719 175.897 176.600 0.028 0.000 0.965 65 K CA -1.078 55.183 56.287 -0.043 0.000 0.860 65 K CB 2.102 34.564 32.500 -0.065 0.000 1.423 65 K HN 0.020 nan 8.250 nan 0.000 0.438 66 Y N -2.185 118.076 120.300 -0.065 0.000 2.604 66 Y HA 0.722 5.273 4.550 0.001 0.000 0.331 66 Y C -1.976 173.895 175.900 -0.049 0.000 1.158 66 Y CA -1.157 56.897 58.100 -0.077 0.000 1.056 66 Y CB 1.131 39.527 38.460 -0.105 0.000 1.330 66 Y HN 0.861 nan 8.280 nan 0.000 0.457 67 A N 1.660 124.547 122.820 0.111 0.000 2.340 67 A HA 0.826 5.147 4.320 0.001 0.000 0.331 67 A C -1.535 176.114 177.584 0.110 0.000 1.140 67 A CA -0.930 51.134 52.037 0.045 0.000 0.801 67 A CB 1.431 20.425 19.000 -0.010 0.000 1.234 67 A HN 0.805 nan 8.150 nan 0.000 0.469 68 V N 3.134 123.068 119.914 0.034 0.000 2.370 68 V HA 0.301 4.422 4.120 0.001 0.000 0.283 68 V C -0.433 175.569 176.094 -0.155 0.000 1.023 68 V CA -0.810 61.423 62.300 -0.110 0.000 0.857 68 V CB 1.289 32.925 31.823 -0.312 0.000 0.985 68 V HN 0.843 nan 8.190 nan 0.000 0.443 69 N N 5.586 124.192 118.700 -0.156 0.000 2.511 69 N HA 0.467 5.207 4.740 0.001 0.000 0.249 69 N C -0.607 174.823 175.510 -0.132 0.000 0.971 69 N CA -0.337 52.641 53.050 -0.119 0.000 0.938 69 N CB 2.178 40.608 38.487 -0.095 0.000 1.131 69 N HN 0.553 nan 8.380 nan 0.000 0.505 70 I N 2.889 123.387 120.570 -0.120 0.000 2.471 70 I HA 0.124 4.294 4.170 0.001 0.000 0.286 70 I C 0.543 176.635 176.117 -0.041 0.000 1.079 70 I CA -0.228 61.021 61.300 -0.086 0.000 1.398 70 I CB 0.713 38.677 38.000 -0.061 0.000 1.403 70 I HN 0.230 nan 8.210 nan 0.000 0.530 71 L N 6.068 127.278 121.223 -0.021 0.000 2.334 71 L HA 0.299 4.640 4.340 0.001 0.000 0.277 71 L C 0.740 177.612 176.870 0.004 0.000 1.075 71 L CA -0.331 54.504 54.840 -0.009 0.000 0.804 71 L CB 1.473 43.531 42.059 -0.001 0.000 1.174 71 L HN 0.704 nan 8.230 nan 0.000 0.438 72 S N 1.454 117.151 115.700 -0.005 0.000 2.645 72 S HA 0.100 4.571 4.470 0.001 0.000 0.266 72 S C 0.717 175.315 174.600 -0.003 0.000 1.258 72 S CA -0.462 57.738 58.200 0.000 0.000 0.990 72 S CB 1.373 64.568 63.200 -0.007 0.000 0.967 72 S HN 0.727 nan 8.310 nan 0.000 0.556 73 Q N -0.120 119.683 119.800 0.004 0.000 2.248 73 Q HA -0.162 4.178 4.340 0.001 0.000 0.208 73 Q C 0.336 176.321 176.000 -0.025 0.000 0.984 73 Q CA 1.714 57.518 55.803 0.002 0.000 0.875 73 Q CB -0.203 28.541 28.738 0.009 0.000 0.910 73 Q HN 0.710 nan 8.270 nan 0.000 0.433 74 D N -0.481 119.902 120.400 -0.027 0.000 2.328 74 D HA -0.014 4.626 4.640 0.001 0.000 0.226 74 D C 0.129 176.397 176.300 -0.053 0.000 1.066 74 D CA 0.520 54.498 54.000 -0.037 0.000 0.861 74 D CB 0.351 41.134 40.800 -0.028 0.000 0.912 74 D HN 0.293 nan 8.370 nan 0.000 0.521 75 Q N -0.280 119.482 119.800 -0.064 0.000 2.129 75 Q HA 0.149 4.489 4.340 0.001 0.000 0.274 75 Q C 1.321 177.253 176.000 -0.114 0.000 0.854 75 Q CA -0.154 55.609 55.803 -0.067 0.000 1.123 75 Q CB 1.028 29.743 28.738 -0.038 0.000 1.226 75 Q HN 0.008 nan 8.270 nan 0.000 0.454 76 K N 0.403 120.691 120.400 -0.186 0.000 2.097 76 K HA -0.109 4.211 4.320 0.001 0.000 0.206 76 K C 1.596 178.039 176.600 -0.262 0.000 1.049 76 K CA 1.119 57.188 56.287 -0.363 0.000 0.933 76 K CB 0.221 32.475 32.500 -0.410 0.000 0.717 76 K HN 0.092 nan 8.250 nan 0.000 0.442 77 V N 1.584 121.408 119.914 -0.151 0.000 2.427 77 V HA -0.237 3.884 4.120 0.001 0.000 0.248 77 V C 2.190 178.238 176.094 -0.077 0.000 1.051 77 V CA 1.466 63.704 62.300 -0.103 0.000 1.048 77 V CB -0.337 31.436 31.823 -0.084 0.000 0.666 77 V HN 0.334 nan 8.190 nan 0.000 0.456 78 L N -0.339 120.859 121.223 -0.042 0.000 2.046 78 L HA -0.088 4.252 4.340 0.001 0.000 0.208 78 L C 1.910 178.867 176.870 0.146 0.000 1.077 78 L CA 0.992 55.869 54.840 0.061 0.000 0.747 78 L CB -0.585 41.551 42.059 0.127 0.000 0.896 78 L HN 0.368 nan 8.230 nan 0.000 0.432 82 F N 1.519 121.480 119.950 0.017 0.000 2.811 82 F HA 0.493 5.020 4.527 0.001 0.000 0.301 82 F C 1.748 177.563 175.800 0.025 0.000 1.151 82 F CA 0.808 58.827 58.000 0.030 0.000 1.412 82 F CB 0.253 39.275 39.000 0.036 0.000 1.113 82 F HN 0.277 nan 8.300 nan 0.000 0.579 83 A N -0.489 122.417 122.820 0.144 0.000 2.308 83 A HA 0.496 4.817 4.320 0.001 0.000 0.217 83 A C 1.876 179.497 177.584 0.061 0.000 1.216 83 A CA 0.531 52.624 52.037 0.092 0.000 0.864 83 A CB -0.787 18.257 19.000 0.072 0.000 0.902 83 A HN 0.461 nan 8.150 nan 0.000 0.499 84 G N -0.551 108.275 108.800 0.042 0.000 2.176 84 G HA2 -0.288 3.672 3.960 0.001 0.000 0.252 84 G HA3 -0.288 3.672 3.960 0.001 0.000 0.252 84 G C 0.428 175.338 174.900 0.017 0.000 1.024 84 G CA 0.609 45.723 45.100 0.024 0.000 0.755 84 G HN 0.566 nan 8.290 nan 0.000 0.507 85 Q N -1.063 118.747 119.800 0.017 0.000 2.282 85 Q HA 0.407 4.748 4.340 0.001 0.000 0.206 85 Q C 0.857 176.862 176.000 0.008 0.000 0.878 85 Q CA 0.158 55.975 55.803 0.024 0.000 0.944 85 Q CB 0.549 29.317 28.738 0.050 0.000 1.100 85 Q HN 0.621 nan 8.270 nan 0.000 0.509 86 L N 0.439 121.653 121.223 -0.015 0.000 2.329 86 L HA 0.287 4.628 4.340 0.001 0.000 0.279 86 L C 1.064 177.919 176.870 -0.025 0.000 1.014 86 L CA -0.673 54.151 54.840 -0.026 0.000 0.814 86 L CB 1.465 43.494 42.059 -0.051 0.000 1.257 86 L HN -0.030 nan 8.230 nan 0.000 0.424 87 E N 1.435 121.624 120.200 -0.019 0.000 2.077 87 E HA -0.126 4.224 4.350 0.001 0.000 0.193 87 E C 0.307 176.893 176.600 -0.023 0.000 0.989 87 E CA 1.344 57.734 56.400 -0.016 0.000 0.800 87 E CB 0.221 29.915 29.700 -0.011 0.000 0.746 87 E HN 0.384 nan 8.360 nan 0.000 0.452 88 K N 1.159 121.540 120.400 -0.032 0.000 2.323 88 K HA 0.275 4.596 4.320 0.001 0.000 0.259 88 K C -2.650 173.914 176.600 -0.061 0.000 0.947 88 K CA -2.105 54.158 56.287 -0.039 0.000 0.819 88 K CB 1.671 34.151 32.500 -0.033 0.000 1.109 88 K HN -0.244 nan 8.250 nan 0.000 0.429 89 P HA -0.064 nan 4.420 nan 0.000 0.269 89 P C -0.752 176.480 177.300 -0.112 0.000 1.209 89 P CA -0.643 62.390 63.100 -0.113 0.000 0.776 89 P CB 0.672 32.315 31.700 -0.095 0.000 0.876 90 V N -0.474 119.345 119.914 -0.158 0.000 2.904 90 V HA 0.364 4.485 4.120 0.001 0.000 0.305 90 V C 0.001 176.023 176.094 -0.120 0.000 1.067 90 V CA -0.651 61.570 62.300 -0.131 0.000 1.044 90 V CB 1.322 33.062 31.823 -0.139 0.000 1.050 90 V HN 0.375 nan 8.190 nan 0.000 0.475 91 D N 2.753 123.101 120.400 -0.087 0.000 2.393 91 D HA 0.344 4.985 4.640 0.001 0.000 0.232 91 D C -0.275 175.962 176.300 -0.104 0.000 1.192 91 D CA 0.041 54.002 54.000 -0.064 0.000 0.882 91 D CB 0.597 41.372 40.800 -0.042 0.000 1.038 91 D HN 0.583 nan 8.370 nan 0.000 0.499 92 V N 4.651 124.480 119.914 -0.141 0.000 2.509 92 V HA 0.180 4.300 4.120 0.001 0.000 0.284 92 V C 0.418 176.244 176.094 -0.446 0.000 1.047 92 V CA -0.743 61.367 62.300 -0.317 0.000 0.952 92 V CB 1.475 33.066 31.823 -0.388 0.000 0.988 92 V HN 0.453 nan 8.190 nan 0.000 0.469 93 Q N 4.397 123.965 119.800 -0.386 0.000 2.361 93 Q HA 0.412 4.753 4.340 0.001 0.000 0.250 93 Q C -0.874 174.903 176.000 -0.372 0.000 1.023 93 Q CA 0.190 55.833 55.803 -0.268 0.000 0.915 93 Q CB 0.732 29.388 28.738 -0.137 0.000 1.238 93 Q HN 0.586 nan 8.270 nan 0.000 0.451 94 F N 1.513 121.473 119.950 0.017 0.000 2.399 94 F HA 0.285 4.812 4.527 0.001 0.000 0.328 94 F C 1.145 176.942 175.800 -0.004 0.000 1.084 94 F CA -0.544 57.459 58.000 0.006 0.000 1.053 94 F CB 1.327 40.329 39.000 0.003 0.000 1.209 94 F HN 0.456 nan 8.300 nan 0.000 0.502 95 E N -0.342 119.979 120.200 0.203 0.000 2.458 95 E HA 0.589 4.939 4.350 0.001 0.000 0.250 95 E C -1.566 175.086 176.600 0.088 0.000 0.883 95 E CA -1.130 55.334 56.400 0.107 0.000 0.868 95 E CB 1.779 31.514 29.700 0.057 0.000 1.593 95 E HN 0.539 nan 8.360 nan 0.000 0.410 96 E N -0.175 120.052 120.200 0.045 0.000 2.293 96 E HA 0.573 4.923 4.350 0.001 0.000 0.270 96 E C -1.929 174.678 176.600 0.011 0.000 0.879 96 E CA -0.911 55.502 56.400 0.022 0.000 0.756 96 E CB 2.260 31.966 29.700 0.010 0.000 1.208 96 E HN 0.329 nan 8.360 nan 0.000 0.428 97 L N 1.837 123.060 121.223 0.000 0.000 2.614 97 L HA 0.456 4.796 4.340 0.001 0.000 0.264 97 L C 0.080 176.940 176.870 -0.018 0.000 0.940 97 L CA 0.520 55.357 54.840 -0.006 0.000 0.903 97 L CB 1.780 43.837 42.059 -0.004 0.000 1.306 97 L HN 0.650 nan 8.230 nan 0.000 0.410 98 G N 3.130 111.919 108.800 -0.018 0.000 2.321 98 G HA2 0.029 3.989 3.960 0.001 0.000 0.287 98 G HA3 0.029 3.989 3.960 0.001 0.000 0.287 98 G C 1.100 175.982 174.900 -0.030 0.000 1.018 98 G CA 0.964 46.049 45.100 -0.025 0.000 0.855 98 G HN 2.277 nan 8.290 nan 0.000 0.507 99 G N -2.528 106.257 108.800 -0.025 0.000 2.148 99 G HA2 -0.153 3.807 3.960 0.001 0.000 0.254 99 G HA3 -0.153 3.807 3.960 0.001 0.000 0.254 99 G C 0.252 175.130 174.900 -0.037 0.000 0.981 99 G CA 0.753 45.837 45.100 -0.028 0.000 0.670 99 G HN 1.360 nan 8.290 nan 0.000 0.528 100 L N 1.552 122.752 121.223 -0.038 0.000 2.334 100 L HA 0.612 4.953 4.340 0.001 0.000 0.273 100 L C -1.854 174.989 176.870 -0.045 0.000 1.013 100 L CA -2.524 52.287 54.840 -0.048 0.000 0.816 100 L CB 2.056 44.085 42.059 -0.049 0.000 1.278 100 L HN -0.118 nan 8.230 nan 0.000 0.431 101 P HA 0.181 nan 4.420 nan 0.000 0.276 101 P C -1.127 176.181 177.300 0.012 0.000 1.235 101 P CA -0.130 62.919 63.100 -0.085 0.000 0.772 101 P CB 1.191 32.697 31.700 -0.323 0.000 0.871 102 V N 1.464 121.455 119.914 0.129 0.000 3.102 102 V HA 0.570 4.690 4.120 0.001 0.000 0.312 102 V C -0.029 176.198 176.094 0.221 0.000 1.135 102 V CA -1.365 61.013 62.300 0.129 0.000 1.022 102 V CB 1.956 33.808 31.823 0.049 0.000 1.056 102 V HN 0.271 nan 8.190 nan 0.000 0.436 103 I N 1.860 122.490 120.570 0.101 0.000 2.342 103 I HA 0.365 4.535 4.170 0.001 0.000 0.291 103 I C 0.515 176.618 176.117 -0.024 0.000 1.010 103 I CA -0.367 60.932 61.300 -0.002 0.000 1.308 103 I CB 1.267 39.232 38.000 -0.058 0.000 1.400 103 I HN 0.746 nan 8.210 nan 0.000 0.488 104 K N 5.906 126.276 120.400 -0.051 0.000 2.489 104 K HA -0.055 4.266 4.320 0.001 0.000 0.278 104 K C -0.006 176.570 176.600 -0.041 0.000 1.000 104 K CA 0.399 56.664 56.287 -0.038 0.000 1.012 104 K CB 0.289 32.761 32.500 -0.048 0.000 0.903 104 K HN 0.635 nan 8.250 nan 0.000 0.485 105 D N 0.279 120.664 120.400 -0.026 0.000 3.079 105 D HA -0.199 4.441 4.640 0.001 0.000 0.214 105 D C -0.371 175.915 176.300 -0.023 0.000 1.145 105 D CA 1.281 55.267 54.000 -0.024 0.000 0.958 105 D CB -1.544 39.239 40.800 -0.028 0.000 1.117 105 D HN 0.680 nan 8.370 nan 0.000 0.416 106 A N 0.098 122.903 122.820 -0.024 0.000 2.507 106 A HA 0.257 4.578 4.320 0.001 0.000 0.235 106 A C 1.607 179.181 177.584 -0.017 0.000 1.070 106 A CA 0.232 52.254 52.037 -0.024 0.000 0.768 106 A CB 0.295 19.277 19.000 -0.030 0.000 1.011 106 A HN 0.187 nan 8.150 nan 0.000 0.502 107 L N 1.352 122.566 121.223 -0.014 0.000 2.012 107 L HA 0.174 4.515 4.340 0.001 0.000 0.210 107 L C 0.993 177.861 176.870 -0.004 0.000 1.073 107 L CA 2.656 57.493 54.840 -0.005 0.000 0.748 107 L CB -0.908 41.152 42.059 0.002 0.000 0.891 107 L HN 1.027 nan 8.230 nan 0.000 0.431 108 A N -1.305 121.508 122.820 -0.012 0.000 2.572 108 A HA 0.722 5.043 4.320 0.001 0.000 0.295 108 A C -1.242 176.326 177.584 -0.026 0.000 1.072 108 A CA -0.615 51.416 52.037 -0.010 0.000 0.691 108 A CB 1.141 20.143 19.000 0.003 0.000 1.291 108 A HN 0.292 nan 8.150 nan 0.000 0.404 109 Q N 0.277 120.067 119.800 -0.017 0.000 2.323 109 Q HA 0.702 5.042 4.340 0.001 0.000 0.271 109 Q C -1.587 174.404 176.000 -0.015 0.000 1.048 109 Q CA -0.243 55.546 55.803 -0.024 0.000 0.792 109 Q CB 2.758 31.489 28.738 -0.012 0.000 1.280 109 Q HN 0.616 nan 8.270 nan 0.000 0.441 110 I N 1.362 121.918 120.570 -0.023 0.000 2.500 110 I HA 0.302 4.473 4.170 0.001 0.000 0.286 110 I C -0.708 175.394 176.117 -0.026 0.000 1.063 110 I CA -0.391 60.907 61.300 -0.003 0.000 1.062 110 I CB 2.189 40.212 38.000 0.038 0.000 1.223 110 I HN 0.453 nan 8.210 nan 0.000 0.435 111 S N 4.404 120.079 115.700 -0.043 0.000 2.508 111 S HA 0.665 5.136 4.470 0.001 0.000 0.284 111 S C -0.669 173.848 174.600 -0.138 0.000 1.192 111 S CA -0.507 57.641 58.200 -0.087 0.000 1.070 111 S CB 1.182 64.344 63.200 -0.063 0.000 1.004 111 S HN 0.628 nan 8.310 nan 0.000 0.493 112 C N 2.459 121.600 119.300 -0.265 0.000 2.898 112 C HA 0.604 5.065 4.460 0.001 0.000 0.304 112 C C -0.897 173.896 174.990 -0.329 0.000 1.237 112 C CA -1.154 57.653 59.018 -0.353 0.000 1.529 112 C CB 1.808 29.149 27.740 -0.663 0.000 2.021 112 C HN 0.669 nan 8.230 nan 0.000 0.474 113 Q N 1.267 120.944 119.800 -0.205 0.000 2.322 113 Q HA 0.437 4.777 4.340 0.001 0.000 0.265 113 Q C -0.653 175.307 176.000 -0.067 0.000 0.985 113 Q CA -0.420 55.312 55.803 -0.119 0.000 0.849 113 Q CB 2.056 30.759 28.738 -0.058 0.000 1.274 113 Q HN 0.621 nan 8.270 nan 0.000 0.449 114 V N 3.297 123.214 119.914 0.004 0.000 2.485 114 V HA -0.019 4.102 4.120 0.001 0.000 0.287 114 V C 1.347 177.504 176.094 0.104 0.000 1.022 114 V CA 0.374 62.753 62.300 0.133 0.000 1.067 114 V CB 0.465 32.423 31.823 0.226 0.000 0.967 114 V HN 0.731 nan 8.190 nan 0.000 0.479 115 V N 1.382 121.362 119.914 0.110 0.000 3.645 115 V HA 0.412 4.533 4.120 0.001 0.000 0.275 115 V C 0.507 176.648 176.094 0.079 0.000 1.356 115 V CA 0.377 62.722 62.300 0.076 0.000 1.051 115 V CB -0.462 31.391 31.823 0.050 0.000 0.828 115 V HN 0.847 nan 8.190 nan 0.000 0.441 116 N N 0.004 118.767 118.700 0.106 0.000 2.598 116 N HA 0.394 5.135 4.740 0.001 0.000 0.263 116 N C -1.865 173.688 175.510 0.070 0.000 1.254 116 N CA -0.431 52.661 53.050 0.071 0.000 0.863 116 N CB 2.434 40.947 38.487 0.043 0.000 1.586 116 N HN 0.410 nan 8.380 nan 0.000 0.491 117 E N 2.490 122.685 120.200 -0.009 0.000 2.302 117 E HA 0.361 4.712 4.350 0.001 0.000 0.263 117 E C -1.932 174.569 176.600 -0.166 0.000 0.897 117 E CA -0.598 55.710 56.400 -0.153 0.000 0.809 117 E CB 1.563 31.192 29.700 -0.118 0.000 1.270 117 E HN 0.207 nan 8.360 nan 0.000 0.410 118 V N 4.507 124.299 119.914 -0.204 0.000 2.444 118 V HA 0.265 4.385 4.120 0.001 0.000 0.294 118 V C -0.073 175.933 176.094 -0.147 0.000 1.022 118 V CA -0.812 61.410 62.300 -0.130 0.000 0.850 118 V CB 1.534 33.309 31.823 -0.079 0.000 0.992 118 V HN 0.739 nan 8.190 nan 0.000 0.426 119 Q N 2.796 122.529 119.800 -0.111 0.000 2.314 119 Q HA 0.627 4.967 4.340 0.001 0.000 0.258 119 Q C -0.227 175.745 176.000 -0.047 0.000 0.954 119 Q CA -0.199 55.555 55.803 -0.083 0.000 0.890 119 Q CB 1.328 30.029 28.738 -0.062 0.000 1.210 119 Q HN 0.959 nan 8.270 nan 0.000 0.410 120 A N 3.898 126.706 122.820 -0.020 0.000 2.651 120 A HA 0.585 4.905 4.320 0.001 0.000 0.290 120 A C 0.318 177.918 177.584 0.027 0.000 1.185 120 A CA 0.064 52.099 52.037 -0.003 0.000 0.746 120 A CB 0.510 19.506 19.000 -0.007 0.000 1.213 120 A HN 1.053 nan 8.150 nan 0.000 0.429 121 G N 2.250 111.057 108.800 0.013 0.000 2.672 121 G HA2 -0.394 3.566 3.960 0.001 0.000 0.324 121 G HA3 -0.394 3.566 3.960 0.001 0.000 0.324 121 G C 0.761 175.695 174.900 0.056 0.000 1.286 121 G CA 1.052 46.166 45.100 0.023 0.000 1.004 121 G HN 0.659 nan 8.290 nan 0.000 0.548 122 D N 1.103 121.569 120.400 0.110 0.000 2.357 122 D HA 0.090 4.731 4.640 0.001 0.000 0.216 122 D C 1.014 177.390 176.300 0.127 0.000 0.973 122 D CA 1.467 55.564 54.000 0.161 0.000 0.912 122 D CB -0.096 40.898 40.800 0.324 0.000 0.900 122 D HN 0.525 nan 8.370 nan 0.000 0.501 123 H N -2.716 116.351 119.070 -0.004 0.000 2.985 123 H HA 0.457 5.014 4.556 0.001 0.000 0.360 123 H C -0.638 174.661 175.328 -0.048 0.000 1.221 123 H CA -0.592 55.454 56.048 -0.003 0.000 1.121 123 H CB 1.832 31.602 29.762 0.014 0.000 1.854 123 H HN -0.363 nan 8.280 nan 0.000 0.551 124 T N 2.299 116.867 114.554 0.022 0.000 2.841 124 T HA 0.451 4.802 4.350 0.001 0.000 0.283 124 T C -0.501 174.073 174.700 -0.211 0.000 1.000 124 T CA -0.797 61.197 62.100 -0.177 0.000 0.977 124 T CB 0.611 69.259 68.868 -0.367 0.000 0.979 124 T HN 0.226 nan 8.240 nan 0.000 0.446 125 L N 3.466 124.538 121.223 -0.251 0.000 2.264 125 L HA 0.527 4.867 4.340 0.001 0.000 0.289 125 L C -0.881 175.831 176.870 -0.263 0.000 1.044 125 L CA -0.676 54.081 54.840 -0.139 0.000 0.807 125 L CB 0.310 42.332 42.059 -0.062 0.000 1.192 125 L HN 0.566 nan 8.230 nan 0.000 0.425 126 F N 3.968 123.939 119.950 0.035 0.000 2.332 126 F HA 0.441 4.968 4.527 0.001 0.000 0.368 126 F C 0.432 176.336 175.800 0.173 0.000 1.110 126 F CA -0.407 57.645 58.000 0.087 0.000 1.087 126 F CB 0.966 39.994 39.000 0.047 0.000 1.235 126 F HN 0.287 nan 8.300 nan 0.000 0.470 127 I N 3.135 123.878 120.570 0.289 0.000 2.416 127 I HA 0.422 4.592 4.170 0.001 0.000 0.288 127 I C 0.706 176.986 176.117 0.271 0.000 1.051 127 I CA -0.085 61.356 61.300 0.235 0.000 1.375 127 I CB 0.780 38.852 38.000 0.120 0.000 1.407 127 I HN 0.675 nan 8.210 nan 0.000 0.516 128 G N 4.690 113.643 108.800 0.255 0.000 2.513 128 G HA2 0.427 4.388 3.960 0.001 0.000 0.317 128 G HA3 0.427 4.388 3.960 0.001 0.000 0.317 128 G C -1.221 173.695 174.900 0.028 0.000 1.277 128 G CA -0.450 44.708 45.100 0.096 0.000 0.955 128 G HN 0.630 nan 8.290 nan 0.000 0.484 129 E N 1.630 121.818 120.200 -0.019 0.000 2.200 129 E HA 0.404 4.754 4.350 0.001 0.000 0.283 129 E C -0.342 176.232 176.600 -0.043 0.000 1.015 129 E CA -0.582 55.810 56.400 -0.013 0.000 0.819 129 E CB 1.373 31.069 29.700 -0.005 0.000 1.081 129 E HN 0.181 nan 8.360 nan 0.000 0.397 130 V N 4.908 124.812 119.914 -0.017 0.000 2.470 130 V HA 0.034 4.154 4.120 0.001 0.000 0.276 130 V C 1.328 177.409 176.094 -0.022 0.000 1.040 130 V CA 0.571 62.859 62.300 -0.020 0.000 1.008 130 V CB 0.898 32.732 31.823 0.018 0.000 0.990 130 V HN 0.981 nan 8.190 nan 0.000 0.477 131 T N -0.104 114.428 114.554 -0.036 0.000 3.034 131 T HA 0.194 4.545 4.350 0.001 0.000 0.248 131 T C 0.330 175.020 174.700 -0.018 0.000 1.040 131 T CA 0.128 62.212 62.100 -0.027 0.000 1.107 131 T CB 0.394 69.240 68.868 -0.036 0.000 0.932 131 T HN 0.620 nan 8.240 nan 0.000 0.474 132 D N 0.107 120.496 120.400 -0.019 0.000 2.756 132 D HA 0.578 5.218 4.640 0.001 0.000 0.226 132 D C -1.327 174.971 176.300 -0.004 0.000 1.186 132 D CA -0.513 53.480 54.000 -0.010 0.000 0.845 132 D CB 2.783 43.575 40.800 -0.014 0.000 1.610 132 D HN 0.229 nan 8.370 nan 0.000 0.465 133 I N 1.114 121.686 120.570 0.003 0.000 2.656 133 I HA 0.293 4.464 4.170 0.001 0.000 0.292 133 I C -0.855 175.267 176.117 0.008 0.000 1.144 133 I CA -0.592 60.714 61.300 0.010 0.000 1.038 133 I CB 2.638 40.649 38.000 0.019 0.000 1.244 133 I HN -0.002 nan 8.210 nan 0.000 0.420 134 K N 5.810 126.214 120.400 0.007 0.000 2.443 134 K HA 0.755 5.075 4.320 0.001 0.000 0.252 134 K C -1.652 174.953 176.600 0.007 0.000 0.933 134 K CA -0.268 56.023 56.287 0.006 0.000 0.792 134 K CB 2.049 34.551 32.500 0.003 0.000 1.185 134 K HN 0.432 nan 8.250 nan 0.000 0.425 135 I N 1.982 122.558 120.570 0.009 0.000 2.689 135 I HA 0.482 4.653 4.170 0.001 0.000 0.299 135 I C -0.081 176.040 176.117 0.007 0.000 1.059 135 I CA -0.624 60.682 61.300 0.011 0.000 1.055 135 I CB 2.433 40.443 38.000 0.016 0.000 1.243 135 I HN 0.753 nan 8.210 nan 0.000 0.425 136 T N -0.728 113.830 114.554 0.007 0.000 2.858 136 T HA 0.462 4.812 4.350 0.001 0.000 0.285 136 T C -0.057 174.648 174.700 0.007 0.000 1.052 136 T CA -0.683 61.420 62.100 0.005 0.000 1.009 136 T CB 1.907 70.776 68.868 0.001 0.000 1.241 136 T HN 0.425 nan 8.240 nan 0.000 0.542 137 E N 0.453 120.656 120.200 0.006 0.000 2.496 137 E HA 0.186 4.537 4.350 0.001 0.000 0.202 137 E C 0.155 176.758 176.600 0.006 0.000 1.021 137 E CA -0.183 56.221 56.400 0.007 0.000 1.015 137 E CB 0.236 29.939 29.700 0.006 0.000 1.102 137 E HN 0.594 nan 8.360 nan 0.000 0.452 138 Q N 0.603 120.406 119.800 0.005 0.000 2.492 138 Q HA 0.072 4.412 4.340 0.001 0.000 0.238 138 Q C -0.093 175.912 176.000 0.008 0.000 1.045 138 Q CA 0.073 55.878 55.803 0.004 0.000 0.934 138 Q CB 0.683 29.422 28.738 0.001 0.000 1.276 138 Q HN 0.027 nan 8.270 nan 0.000 0.521 139 D N 1.993 122.399 120.400 0.009 0.000 2.304 139 D HA 0.223 4.864 4.640 0.001 0.000 0.247 139 D C -2.210 174.102 176.300 0.020 0.000 1.089 139 D CA -1.304 52.704 54.000 0.014 0.000 0.910 139 D CB 0.797 41.605 40.800 0.014 0.000 1.199 139 D HN 0.253 nan 8.370 nan 0.000 0.426 140 P HA 0.189 nan 4.420 nan 0.000 0.286 140 P C -0.412 176.925 177.300 0.061 0.000 1.261 140 P CA -0.805 62.319 63.100 0.041 0.000 0.821 140 P CB 1.072 32.799 31.700 0.046 0.000 1.013 141 L N 3.545 124.811 121.223 0.070 0.000 2.410 141 L HA 0.218 4.558 4.340 0.001 0.000 0.273 141 L C -0.488 176.495 176.870 0.189 0.000 1.152 141 L CA 0.288 55.199 54.840 0.119 0.000 0.855 141 L CB -0.566 41.547 42.059 0.090 0.000 1.129 141 L HN 0.243 nan 8.230 nan 0.000 0.463 142 L N 4.887 126.265 121.223 0.259 0.000 2.319 142 L HA 0.544 4.884 4.340 0.001 0.000 0.267 142 L C -1.121 176.018 176.870 0.448 0.000 1.011 142 L CA -0.739 54.267 54.840 0.278 0.000 0.818 142 L CB 1.818 43.992 42.059 0.191 0.000 1.316 142 L HN 0.501 nan 8.230 nan 0.000 0.432 143 F N 2.331 122.398 119.950 0.195 0.000 2.562 143 F HA 0.634 5.161 4.527 0.001 0.000 0.319 143 F C -1.325 174.597 175.800 0.204 0.000 1.154 143 F CA -0.804 57.284 58.000 0.147 0.000 0.931 143 F CB 1.589 40.618 39.000 0.049 0.000 1.198 143 F HN 0.222 nan 8.300 nan 0.000 0.444 144 F N 4.219 123.930 119.950 -0.397 0.000 2.622 144 F HA 0.406 4.934 4.527 0.002 0.000 0.318 144 F C 0.136 175.721 175.800 -0.358 0.000 1.135 144 F CA -0.629 57.182 58.000 -0.315 0.000 1.015 144 F CB 1.818 40.644 39.000 -0.290 0.000 1.275 144 F HN 0.387 nan 8.300 nan 0.000 0.457 145 S N 3.888 118.904 115.700 -1.140 0.000 3.614 145 S HA -0.055 4.416 4.470 0.001 0.000 0.360 145 S C 1.071 175.321 174.600 -0.582 0.000 1.023 145 S CA 1.665 59.334 58.200 -0.886 0.000 1.114 145 S CB -1.709 60.917 63.200 -0.957 0.000 0.907 145 S HN 2.412 nan 8.310 nan 0.000 0.470 146 G N -0.487 107.874 108.800 -0.731 0.000 2.162 146 G HA2 -0.300 3.660 3.960 0.001 0.000 0.260 146 G HA3 -0.300 3.660 3.960 0.001 0.000 0.260 146 G C -0.153 174.355 174.900 -0.653 0.000 0.976 146 G CA 0.885 45.628 45.100 -0.596 0.000 0.655 146 G HN 0.666 nan 8.290 nan 0.000 0.533 147 K N -0.953 118.974 120.400 -0.789 0.000 2.395 147 K HA 0.576 4.897 4.320 0.001 0.000 0.247 147 K C -0.841 175.514 176.600 -0.408 0.000 0.973 147 K CA -1.027 54.986 56.287 -0.457 0.000 0.828 147 K CB 1.469 33.803 32.500 -0.276 0.000 1.272 147 K HN 0.034 nan 8.250 nan 0.000 0.439 148 Y N 1.300 121.589 120.300 -0.017 0.000 2.309 148 Y HA 0.186 4.737 4.550 0.001 0.000 0.327 148 Y C 0.815 176.626 175.900 -0.150 0.000 1.172 148 Y CA 0.365 58.516 58.100 0.084 0.000 1.280 148 Y CB 0.604 39.130 38.460 0.110 0.000 1.234 148 Y HN 0.365 nan 8.280 nan 0.000 0.512 149 H N 0.764 119.991 119.070 0.262 0.000 2.960 149 H HA 0.444 5.001 4.556 0.001 0.000 0.338 149 H C -1.082 174.316 175.328 0.116 0.000 1.261 149 H CA -0.975 55.159 56.048 0.144 0.000 1.136 149 H CB 2.220 32.041 29.762 0.098 0.000 1.875 149 H HN 0.587 nan 8.280 nan 0.000 0.550 150 Q N 0.577 120.510 119.800 0.221 0.000 2.484 150 Q HA 0.430 4.770 4.340 0.001 0.000 0.285 150 Q C -0.613 175.431 176.000 0.072 0.000 1.097 150 Q CA -0.992 54.881 55.803 0.117 0.000 0.802 150 Q CB 3.148 31.934 28.738 0.080 0.000 1.444 150 Q HN 0.320 nan 8.270 nan 0.000 0.429 151 L N 1.408 122.653 121.223 0.037 0.000 2.416 151 L HA 0.304 4.645 4.340 0.001 0.000 0.272 151 L C 0.284 177.156 176.870 0.003 0.000 1.161 151 L CA -0.430 54.412 54.840 0.004 0.000 0.845 151 L CB 0.630 42.689 42.059 -0.001 0.000 1.119 151 L HN 0.690 nan 8.230 nan 0.000 0.464 152 A N 4.231 127.043 122.820 -0.013 0.000 2.546 152 A HA 0.158 4.478 4.320 0.001 0.000 0.243 152 A C 0.030 177.609 177.584 -0.007 0.000 1.063 152 A CA 0.168 52.199 52.037 -0.010 0.000 0.757 152 A CB 0.175 19.162 19.000 -0.022 0.000 0.991 152 A HN 0.816 nan 8.150 nan 0.000 0.503 153 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 153 Q CB 0.000 28.739 28.738 0.003 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481