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 1vhk_1_D DATA FIRST_RESID 2 DATA SEQUENCE QRYFIXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XCCSQDGFEA DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XENRELPIKV YIASGLPKGD KLEWIIQKGT DATA SEQUENCE ELGAHAFIPF QAARSVXXXX XXXXXXKRER WTKIAKEAAE QSYRNEVPRV DATA SEQUENCE XDVHSFQQLL QRXQDFDKCV VAYEEXXXXX XXSAFSAIVS SLPKGSSLLI DATA SEQUENCE VFGPEGGLTE AEVERLTEQD GVTCGLGPRI LRTETAPLYA LSAISYQTEL DATA SEQUENCE LR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.897 176.000 -0.172 0.000 1.003 2 Q CA 0.000 55.738 55.803 -0.109 0.000 1.022 2 Q CB 0.000 28.676 28.738 -0.103 0.000 1.108 3 R N 1.294 121.552 120.500 -0.403 0.000 2.538 3 R HA 0.697 5.037 4.340 -0.000 0.000 0.292 3 R C -1.528 174.442 176.300 -0.551 0.000 1.008 3 R CA -0.252 55.654 56.100 -0.323 0.000 0.896 3 R CB 1.089 31.325 30.300 -0.107 0.000 1.187 3 R HN 0.609 nan 8.270 nan 0.000 0.440 4 Y N 3.145 123.352 120.300 -0.155 0.000 2.524 4 Y HA 0.453 5.003 4.550 -0.000 0.000 0.347 4 Y C -0.745 175.001 175.900 -0.256 0.000 1.005 4 Y CA -0.930 57.108 58.100 -0.105 0.000 1.025 4 Y CB 1.618 40.071 38.460 -0.011 0.000 1.275 4 Y HN 0.360 nan 8.280 nan 0.000 0.460 5 F N 3.983 124.051 119.950 0.197 0.000 2.405 5 F HA 0.541 5.068 4.527 -0.000 0.000 0.355 5 F C 0.489 176.359 175.800 0.117 0.000 1.121 5 F CA -0.784 57.294 58.000 0.130 0.000 1.112 5 F CB 0.767 39.822 39.000 0.092 0.000 1.126 5 F HN 0.386 nan 8.300 nan 0.000 0.481 44 C N 4.128 123.368 119.300 -0.101 0.000 2.316 44 C HA 0.723 5.183 4.460 -0.000 0.000 0.324 44 C C 0.743 175.787 174.990 0.089 0.000 1.226 44 C CA -0.086 58.892 59.018 -0.067 0.000 1.450 44 C CB 0.105 27.667 27.740 -0.297 0.000 2.123 44 C HN 1.054 nan 8.230 nan 0.000 0.454 45 S N 4.134 119.919 115.700 0.143 0.000 2.566 45 S HA 0.021 4.491 4.470 -0.000 0.000 0.280 45 S C 0.923 175.641 174.600 0.196 0.000 1.343 45 S CA -0.047 58.262 58.200 0.181 0.000 1.036 45 S CB 0.582 63.934 63.200 0.254 0.000 0.866 45 S HN 0.850 nan 8.310 nan 0.000 0.526 46 Q N 0.698 120.602 119.800 0.173 0.000 2.297 46 Q HA -0.161 4.179 4.340 -0.000 0.000 0.208 46 Q C 0.718 176.790 176.000 0.120 0.000 0.981 46 Q CA 1.614 57.506 55.803 0.149 0.000 0.876 46 Q CB -0.249 28.559 28.738 0.117 0.000 0.921 46 Q HN 0.914 nan 8.270 nan 0.000 0.446 47 D N -1.892 118.587 120.400 0.131 0.000 2.342 47 D HA 0.117 4.757 4.640 -0.000 0.000 0.221 47 D C 0.601 176.809 176.300 -0.152 0.000 1.101 47 D CA 0.493 54.526 54.000 0.054 0.000 0.837 47 D CB 0.207 41.102 40.800 0.158 0.000 0.938 47 D HN 0.180 nan 8.370 nan 0.000 0.508 48 G N 0.254 109.017 108.800 -0.062 0.000 2.248 48 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.252 48 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.252 48 G C -0.555 174.177 174.900 -0.280 0.000 1.085 48 G CA -0.497 44.525 45.100 -0.130 0.000 0.845 48 G HN 0.305 nan 8.290 nan 0.000 0.494 49 F N -0.014 119.973 119.950 0.063 0.000 2.467 49 F HA 0.534 5.061 4.527 -0.000 0.000 0.336 49 F C 0.538 176.346 175.800 0.013 0.000 1.123 49 F CA -0.890 57.130 58.000 0.033 0.000 0.964 49 F CB 1.814 40.830 39.000 0.027 0.000 1.136 49 F HN 0.142 nan 8.300 nan 0.000 0.447 50 E N 2.536 122.837 120.200 0.168 0.000 2.200 50 E HA 0.700 5.050 4.350 -0.000 0.000 0.283 50 E C -0.980 175.650 176.600 0.049 0.000 1.015 50 E CA -0.342 56.094 56.400 0.060 0.000 0.819 50 E CB 1.135 30.834 29.700 -0.001 0.000 1.081 50 E HN 0.771 nan 8.360 nan 0.000 0.397 74 N N 2.465 121.173 118.700 0.012 0.000 2.407 74 N HA 0.296 5.036 4.740 -0.000 0.000 0.277 74 N C -0.037 175.485 175.510 0.020 0.000 0.995 74 N CA -0.260 52.797 53.050 0.011 0.000 0.903 74 N CB 1.094 39.583 38.487 0.003 0.000 1.218 74 N HN 0.383 nan 8.380 nan 0.000 0.487 75 R N 1.104 121.624 120.500 0.034 0.000 2.432 75 R HA 0.147 4.487 4.340 -0.000 0.000 0.260 75 R C -0.238 176.094 176.300 0.052 0.000 0.935 75 R CA -0.238 55.893 56.100 0.051 0.000 1.080 75 R CB 0.533 30.882 30.300 0.082 0.000 1.155 75 R HN 0.547 nan 8.270 nan 0.000 0.531 76 E N 1.021 121.246 120.200 0.041 0.000 2.392 76 E HA 0.052 4.402 4.350 -0.000 0.000 0.259 76 E C 0.061 176.678 176.600 0.029 0.000 1.108 76 E CA -0.101 56.322 56.400 0.039 0.000 0.916 76 E CB 0.973 30.694 29.700 0.034 0.000 0.989 76 E HN 0.142 nan 8.360 nan 0.000 0.432 77 L N 2.878 124.118 121.223 0.028 0.000 2.439 77 L HA 0.021 4.361 4.340 -0.000 0.000 0.269 77 L C -1.124 175.753 176.870 0.011 0.000 1.179 77 L CA -1.333 53.519 54.840 0.021 0.000 0.828 77 L CB 0.278 42.351 42.059 0.023 0.000 1.106 77 L HN 0.303 nan 8.230 nan 0.000 0.467 78 P HA -0.125 nan 4.420 nan 0.000 0.214 78 P C 0.079 177.376 177.300 -0.006 0.000 1.163 78 P CA 1.222 64.320 63.100 -0.003 0.000 0.883 78 P CB 0.005 31.701 31.700 -0.008 0.000 0.788 79 I N -3.524 117.045 120.570 -0.001 0.000 2.428 79 I HA 0.349 4.519 4.170 -0.000 0.000 0.296 79 I C -0.400 175.717 176.117 0.000 0.000 0.985 79 I CA -1.254 60.046 61.300 0.001 0.000 1.260 79 I CB 1.467 39.471 38.000 0.007 0.000 1.389 79 I HN -0.309 nan 8.210 nan 0.000 0.484 80 K N 5.521 125.913 120.400 -0.013 0.000 2.383 80 K HA 0.379 4.699 4.320 -0.000 0.000 0.286 80 K C -0.977 175.651 176.600 0.046 0.000 1.051 80 K CA -0.435 55.810 56.287 -0.070 0.000 0.974 80 K CB 1.183 33.561 32.500 -0.203 0.000 0.968 80 K HN 0.484 nan 8.250 nan 0.000 0.475 81 V N 4.969 124.872 119.914 -0.020 0.000 2.350 81 V HA 0.175 4.295 4.120 -0.000 0.000 0.285 81 V C -0.957 175.091 176.094 -0.075 0.000 1.014 81 V CA -0.926 61.392 62.300 0.031 0.000 0.831 81 V CB 0.137 31.977 31.823 0.028 0.000 1.000 81 V HN 0.544 nan 8.190 nan 0.000 0.433 82 Y N 4.695 124.955 120.300 -0.067 0.000 2.327 82 Y HA 0.484 5.034 4.550 -0.000 0.000 0.336 82 Y C 0.402 176.230 175.900 -0.120 0.000 1.035 82 Y CA -0.965 57.069 58.100 -0.110 0.000 1.165 82 Y CB 1.101 39.467 38.460 -0.157 0.000 1.181 82 Y HN 0.377 nan 8.280 nan 0.000 0.494 83 I N 4.006 124.556 120.570 -0.034 0.000 2.306 83 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 83 I C 0.144 176.392 176.117 0.219 0.000 1.036 83 I CA -0.628 60.751 61.300 0.131 0.000 1.221 83 I CB 0.456 38.518 38.000 0.102 0.000 1.385 83 I HN 0.638 nan 8.210 nan 0.000 0.472 84 A N 5.316 128.297 122.820 0.267 0.000 2.260 84 A HA 0.633 4.953 4.320 -0.000 0.000 0.308 84 A C 0.065 177.956 177.584 0.511 0.000 1.254 84 A CA -0.272 51.960 52.037 0.325 0.000 0.874 84 A CB 0.504 19.613 19.000 0.182 0.000 1.153 84 A HN 0.625 nan 8.150 nan 0.000 0.527 85 S N 1.363 117.258 115.700 0.324 0.000 2.519 85 S HA 0.609 5.079 4.470 -0.000 0.000 0.309 85 S C 0.508 174.840 174.600 -0.446 0.000 1.100 85 S CA -0.252 57.992 58.200 0.073 0.000 1.059 85 S CB 1.571 64.739 63.200 -0.053 0.000 1.008 85 S HN 1.150 nan 8.310 nan 0.000 0.478 86 G N 2.292 110.690 108.800 -0.670 0.000 2.340 86 G HA2 0.322 4.282 3.960 -0.000 0.000 0.245 86 G HA3 0.322 4.282 3.960 -0.000 0.000 0.245 86 G C -0.215 174.401 174.900 -0.473 0.000 1.294 86 G CA -0.391 44.118 45.100 -0.986 0.000 0.896 86 G HN 0.558 nan 8.290 nan 0.000 0.522 87 L N 5.458 126.449 121.223 -0.388 0.000 2.700 87 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 87 L C -1.094 175.665 176.870 -0.186 0.000 1.176 87 L CA -0.927 53.776 54.840 -0.228 0.000 0.961 87 L CB 0.165 42.152 42.059 -0.120 0.000 1.249 87 L HN 0.405 nan 8.230 nan 0.000 0.487 88 P HA 0.203 nan 4.420 nan 0.000 0.282 88 P C -0.681 176.527 177.300 -0.155 0.000 1.287 88 P CA -0.710 62.283 63.100 -0.177 0.000 0.792 88 P CB 1.117 32.681 31.700 -0.228 0.000 1.163 89 K N -0.740 119.572 120.400 -0.146 0.000 2.098 89 K HA 0.447 4.767 4.320 -0.000 0.000 0.244 89 K C 1.115 177.612 176.600 -0.173 0.000 1.014 89 K CA -0.030 56.185 56.287 -0.121 0.000 0.917 89 K CB -0.355 32.096 32.500 -0.083 0.000 1.072 89 K HN 0.763 nan 8.250 nan 0.000 0.477 90 G N 1.324 110.052 108.800 -0.120 0.000 2.672 90 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.324 90 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.324 90 G C -0.025 174.769 174.900 -0.176 0.000 1.286 90 G CA 0.635 45.660 45.100 -0.124 0.000 1.004 90 G HN 0.754 nan 8.290 nan 0.000 0.548 91 D N 0.850 121.079 120.400 -0.286 0.000 2.501 91 D HA 0.183 4.823 4.640 -0.000 0.000 0.226 91 D C 2.014 177.811 176.300 -0.838 0.000 1.198 91 D CA 0.030 53.825 54.000 -0.342 0.000 0.830 91 D CB 0.269 40.981 40.800 -0.147 0.000 1.014 91 D HN 0.509 nan 8.370 nan 0.000 0.496 92 K N 0.344 120.132 120.400 -1.019 0.000 2.074 92 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 92 K C 1.911 178.039 176.600 -0.787 0.000 1.048 92 K CA 0.679 56.159 56.287 -1.346 0.000 0.926 92 K CB 0.076 32.084 32.500 -0.821 0.000 0.713 92 K HN 0.063 nan 8.250 nan 0.000 0.444 93 L N 2.180 123.070 121.223 -0.554 0.000 2.127 93 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 93 L C 1.846 178.399 176.870 -0.528 0.000 1.089 93 L CA 1.758 56.270 54.840 -0.547 0.000 0.757 93 L CB -0.319 41.320 42.059 -0.700 0.000 0.899 93 L HN 0.167 nan 8.230 nan 0.000 0.434 94 E N -1.394 118.576 120.200 -0.382 0.000 2.077 94 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 94 E C 1.954 178.526 176.600 -0.046 0.000 0.989 94 E CA 1.598 57.907 56.400 -0.152 0.000 0.800 94 E CB -0.309 29.402 29.700 0.018 0.000 0.746 94 E HN 0.579 nan 8.360 nan 0.000 0.452 95 W N 0.662 121.888 121.300 -0.124 0.000 2.358 95 W HA -0.074 4.586 4.660 -0.000 0.000 0.303 95 W C 2.022 178.448 176.519 -0.154 0.000 1.208 95 W CA 0.355 57.632 57.345 -0.112 0.000 1.274 95 W CB -1.188 28.221 29.460 -0.086 0.000 1.138 95 W HN 0.097 nan 8.180 nan 0.000 0.515 96 I N 0.276 120.821 120.570 -0.042 0.000 2.127 96 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 96 I C 2.374 178.337 176.117 -0.256 0.000 1.075 96 I CA 1.281 62.498 61.300 -0.139 0.000 1.334 96 I CB -0.765 37.091 38.000 -0.241 0.000 1.040 96 I HN -0.187 nan 8.210 nan 0.000 0.405 97 I N 0.471 120.705 120.570 -0.559 0.000 2.127 97 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 97 I C 2.590 178.514 176.117 -0.322 0.000 1.075 97 I CA 1.693 62.429 61.300 -0.940 0.000 1.334 97 I CB -1.456 36.065 38.000 -0.799 0.000 1.040 97 I HN 0.446 nan 8.210 nan 0.000 0.405 98 Q N 1.197 120.914 119.800 -0.139 0.000 1.985 98 Q HA -0.228 4.112 4.340 -0.000 0.000 0.207 98 Q C 2.196 178.211 176.000 0.025 0.000 0.996 98 Q CA 1.935 57.727 55.803 -0.018 0.000 0.851 98 Q CB 0.055 28.810 28.738 0.028 0.000 0.921 98 Q HN 0.467 nan 8.270 nan 0.000 0.418 99 K N -0.874 119.547 120.400 0.035 0.000 2.288 99 K HA -0.049 4.271 4.320 -0.000 0.000 0.201 99 K C 1.941 178.592 176.600 0.085 0.000 1.048 99 K CA 0.963 57.278 56.287 0.047 0.000 0.956 99 K CB -0.107 32.413 32.500 0.033 0.000 0.746 99 K HN 0.323 nan 8.250 nan 0.000 0.461 100 G N 1.045 109.937 108.800 0.152 0.000 2.408 100 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 100 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 100 G C 1.508 176.573 174.900 0.274 0.000 1.156 100 G CA 0.734 45.996 45.100 0.269 0.000 0.793 100 G HN 0.160 nan 8.290 nan 0.000 0.535 101 T N 1.192 115.934 114.554 0.314 0.000 2.708 101 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 101 T C 2.281 177.044 174.700 0.105 0.000 1.037 101 T CA 1.648 63.869 62.100 0.202 0.000 1.146 101 T CB -0.264 68.698 68.868 0.156 0.000 0.865 101 T HN 0.725 nan 8.240 nan 0.000 0.435 102 E N 1.197 121.447 120.200 0.083 0.000 2.153 102 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 102 E C 1.688 178.320 176.600 0.053 0.000 0.988 102 E CA 1.065 57.497 56.400 0.054 0.000 0.811 102 E CB -0.437 29.280 29.700 0.030 0.000 0.746 102 E HN 0.452 nan 8.360 nan 0.000 0.466 103 L N -0.259 121.000 121.223 0.060 0.000 2.592 103 L HA 0.334 4.674 4.340 -0.000 0.000 0.227 103 L C 1.420 178.320 176.870 0.049 0.000 1.127 103 L CA 0.398 55.269 54.840 0.052 0.000 0.884 103 L CB 0.606 42.695 42.059 0.050 0.000 1.065 103 L HN 0.489 nan 8.230 nan 0.000 0.457 104 G N -0.654 108.172 108.800 0.044 0.000 2.255 104 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.196 104 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.196 104 G C 0.519 175.403 174.900 -0.025 0.000 0.998 104 G CA -0.284 44.829 45.100 0.022 0.000 0.656 104 G HN 0.411 nan 8.290 nan 0.000 0.490 105 A N 0.114 122.893 122.820 -0.068 0.000 2.616 105 A HA 0.360 4.680 4.320 -0.000 0.000 0.234 105 A C 0.944 178.356 177.584 -0.285 0.000 1.024 105 A CA 1.924 53.806 52.037 -0.259 0.000 0.758 105 A CB -0.023 18.614 19.000 -0.605 0.000 0.939 105 A HN 1.295 nan 8.150 nan 0.000 0.510 106 H N 1.398 120.218 119.070 -0.415 0.000 2.431 106 H HA 0.471 5.027 4.556 0.000 0.000 0.295 106 H C 0.557 175.591 175.328 -0.490 0.000 1.038 106 H CA 1.578 57.376 56.048 -0.418 0.000 1.360 106 H CB 0.173 29.643 29.762 -0.487 0.000 1.433 106 H HN 1.008 nan 8.280 nan 0.000 0.536 107 A N -0.620 121.804 122.820 -0.659 0.000 2.612 107 A HA 0.480 4.800 4.320 -0.000 0.000 0.293 107 A C -1.868 175.361 177.584 -0.591 0.000 1.075 107 A CA -0.704 51.031 52.037 -0.505 0.000 0.680 107 A CB 0.586 19.441 19.000 -0.242 0.000 1.279 107 A HN 0.161 nan 8.150 nan 0.000 0.411 108 F N 0.289 120.243 119.950 0.006 0.000 2.482 108 F HA 0.675 5.202 4.527 0.000 0.000 0.331 108 F C 0.009 175.837 175.800 0.048 0.000 1.115 108 F CA -0.413 57.597 58.000 0.017 0.000 0.955 108 F CB 1.976 40.947 39.000 -0.048 0.000 1.136 108 F HN 0.313 nan 8.300 nan 0.000 0.452 109 I N 5.544 126.233 120.570 0.199 0.000 2.495 109 I HA 0.295 4.465 4.170 -0.000 0.000 0.277 109 I C -2.563 173.626 176.117 0.119 0.000 1.045 109 I CA -2.045 59.298 61.300 0.072 0.000 1.135 109 I CB 1.368 39.317 38.000 -0.086 0.000 1.241 109 I HN 0.253 nan 8.210 nan 0.000 0.469 110 P HA 0.350 nan 4.420 nan 0.000 0.279 110 P C -1.010 176.425 177.300 0.225 0.000 1.239 110 P CA -0.098 63.040 63.100 0.063 0.000 0.789 110 P CB 0.633 32.286 31.700 -0.078 0.000 0.933 111 F N -1.007 118.989 119.950 0.075 0.000 2.626 111 F HA 0.507 5.034 4.527 0.000 0.000 0.311 111 F C -0.570 175.310 175.800 0.134 0.000 1.088 111 F CA -1.370 56.713 58.000 0.139 0.000 0.949 111 F CB 1.127 40.218 39.000 0.152 0.000 1.322 111 F HN -0.002 nan 8.300 nan 0.000 0.461 112 Q N 2.461 122.455 119.800 0.323 0.000 2.344 112 Q HA 0.501 4.841 4.340 -0.000 0.000 0.253 112 Q C -0.081 176.073 176.000 0.257 0.000 1.050 112 Q CA -0.061 55.848 55.803 0.177 0.000 0.912 112 Q CB 1.229 30.080 28.738 0.188 0.000 1.258 112 Q HN 0.894 nan 8.270 nan 0.000 0.443 113 A N 2.185 125.027 122.820 0.036 0.000 2.242 113 A HA 0.642 4.962 4.320 -0.000 0.000 0.304 113 A C 1.051 178.635 177.584 -0.001 0.000 1.100 113 A CA 0.292 52.393 52.037 0.107 0.000 0.860 113 A CB 0.460 19.478 19.000 0.029 0.000 1.168 113 A HN 0.752 nan 8.150 nan 0.000 0.503 114 A N -0.115 122.664 122.820 -0.068 0.000 1.877 114 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 114 A C 1.925 179.484 177.584 -0.042 0.000 1.186 114 A CA 1.626 53.620 52.037 -0.072 0.000 0.620 114 A CB -0.434 18.499 19.000 -0.111 0.000 0.822 114 A HN 0.752 nan 8.150 nan 0.000 0.443 115 R N 0.250 120.726 120.500 -0.039 0.000 2.313 115 R HA 0.172 4.512 4.340 -0.000 0.000 0.199 115 R C 0.151 176.429 176.300 -0.038 0.000 0.958 115 R CA -0.019 56.063 56.100 -0.031 0.000 1.047 115 R CB -0.103 30.184 30.300 -0.022 0.000 0.955 115 R HN 0.328 nan 8.270 nan 0.000 0.481 116 S N 0.380 116.052 115.700 -0.047 0.000 2.573 116 S HA 0.136 4.606 4.470 -0.000 0.000 0.277 116 S C 0.273 174.854 174.600 -0.032 0.000 1.346 116 S CA -0.216 57.951 58.200 -0.055 0.000 1.034 116 S CB 1.299 64.459 63.200 -0.067 0.000 0.879 116 S HN -0.082 nan 8.310 nan 0.000 0.528 129 R N 2.450 122.494 120.500 -0.760 0.000 2.094 129 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 129 R C 2.208 178.389 176.300 -0.199 0.000 1.137 129 R CA 3.061 58.944 56.100 -0.362 0.000 0.943 129 R CB -0.475 29.752 30.300 -0.123 0.000 0.850 129 R HN 0.813 nan 8.270 nan 0.000 0.433 130 E N -0.141 119.945 120.200 -0.189 0.000 2.058 130 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 130 E C 2.208 178.747 176.600 -0.102 0.000 0.997 130 E CA 1.174 57.513 56.400 -0.102 0.000 0.801 130 E CB -0.550 29.097 29.700 -0.087 0.000 0.746 130 E HN 0.342 nan 8.360 nan 0.000 0.450 131 R N -0.044 120.339 120.500 -0.195 0.000 2.091 131 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 131 R C 2.088 178.370 176.300 -0.030 0.000 1.136 131 R CA 1.992 58.003 56.100 -0.150 0.000 0.959 131 R CB -0.206 29.950 30.300 -0.240 0.000 0.856 131 R HN 0.409 nan 8.270 nan 0.000 0.437 132 W N 0.084 121.353 121.300 -0.052 0.000 2.402 132 W HA -0.033 4.627 4.660 0.000 0.000 0.286 132 W C 2.072 178.549 176.519 -0.070 0.000 1.221 132 W CA 0.937 58.231 57.345 -0.085 0.000 1.257 132 W CB -1.117 28.282 29.460 -0.102 0.000 1.120 132 W HN 0.123 nan 8.180 nan 0.000 0.551 133 T N 0.029 114.670 114.554 0.145 0.000 2.821 133 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 133 T C 1.796 176.526 174.700 0.050 0.000 1.046 133 T CA 1.476 63.627 62.100 0.085 0.000 1.139 133 T CB -0.120 68.781 68.868 0.055 0.000 0.871 133 T HN 0.105 nan 8.240 nan 0.000 0.454 134 K N 0.560 120.985 120.400 0.042 0.000 2.217 134 K HA 0.109 4.429 4.320 -0.000 0.000 0.202 134 K C 2.017 178.641 176.600 0.041 0.000 1.051 134 K CA 0.747 57.054 56.287 0.034 0.000 0.952 134 K CB -0.140 32.372 32.500 0.020 0.000 0.736 134 K HN 0.314 nan 8.250 nan 0.000 0.453 135 I N 0.344 120.945 120.570 0.053 0.000 2.406 135 I HA -0.139 4.031 4.170 -0.000 0.000 0.249 135 I C 2.279 178.408 176.117 0.021 0.000 1.122 135 I CA 0.687 62.013 61.300 0.042 0.000 1.431 135 I CB -0.093 37.941 38.000 0.057 0.000 1.087 135 I HN 0.159 nan 8.210 nan 0.000 0.424 136 A N 0.894 123.723 122.820 0.015 0.000 1.873 136 A HA -0.250 4.070 4.320 -0.000 0.000 0.215 136 A C 2.381 179.964 177.584 -0.003 0.000 1.186 136 A CA 1.831 53.876 52.037 0.014 0.000 0.616 136 A CB -0.521 18.504 19.000 0.042 0.000 0.823 136 A HN 0.311 nan 8.150 nan 0.000 0.442 137 K N -0.507 119.884 120.400 -0.014 0.000 2.009 137 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 137 K C 2.099 178.729 176.600 0.051 0.000 1.049 137 K CA 1.681 57.951 56.287 -0.030 0.000 0.929 137 K CB -0.207 32.293 32.500 0.000 0.000 0.714 137 K HN 0.436 nan 8.250 nan 0.000 0.440 138 E N 0.495 120.726 120.200 0.053 0.000 2.118 138 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 138 E C 1.669 178.300 176.600 0.052 0.000 0.992 138 E CA 1.365 57.799 56.400 0.057 0.000 0.804 138 E CB -0.078 29.646 29.700 0.041 0.000 0.741 138 E HN 0.442 nan 8.360 nan 0.000 0.458 139 A N 0.820 123.665 122.820 0.042 0.000 1.968 139 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 139 A C 2.380 180.002 177.584 0.065 0.000 1.169 139 A CA 1.529 53.589 52.037 0.040 0.000 0.638 139 A CB -0.447 18.573 19.000 0.034 0.000 0.812 139 A HN 0.331 nan 8.150 nan 0.000 0.446 140 A N 0.312 123.181 122.820 0.082 0.000 1.898 140 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 140 A C 1.886 179.662 177.584 0.320 0.000 1.181 140 A CA 1.669 53.794 52.037 0.146 0.000 0.620 140 A CB -0.490 18.484 19.000 -0.043 0.000 0.819 140 A HN 0.618 nan 8.150 nan 0.000 0.442 141 E N -0.350 120.056 120.200 0.342 0.000 2.028 141 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 141 E C 2.163 178.799 176.600 0.061 0.000 0.988 141 E CA 1.217 57.767 56.400 0.250 0.000 0.799 141 E CB -0.195 29.600 29.700 0.158 0.000 0.755 141 E HN 0.498 nan 8.360 nan 0.000 0.447 142 Q N 0.283 120.081 119.800 -0.004 0.000 2.291 142 Q HA -0.067 4.273 4.340 -0.000 0.000 0.205 142 Q C 2.036 177.919 176.000 -0.195 0.000 0.970 142 Q CA 1.377 57.109 55.803 -0.118 0.000 0.876 142 Q CB -0.005 28.683 28.738 -0.083 0.000 0.935 142 Q HN 0.288 nan 8.270 nan 0.000 0.455 143 S N -1.787 113.868 115.700 -0.074 0.000 2.556 143 S HA 0.036 4.506 4.470 -0.000 0.000 0.216 143 S C -0.298 174.327 174.600 0.041 0.000 0.970 143 S CA -0.488 57.673 58.200 -0.065 0.000 0.912 143 S CB 0.012 63.218 63.200 0.010 0.000 0.790 143 S HN 0.233 nan 8.310 nan 0.000 0.504 144 Y N 1.257 121.589 120.300 0.054 0.000 3.568 144 Y HA -0.150 4.400 4.550 0.000 0.000 0.220 144 Y C 0.346 176.294 175.900 0.080 0.000 1.319 144 Y CA -0.476 57.648 58.100 0.041 0.000 1.629 144 Y CB -2.374 36.095 38.460 0.016 0.000 1.515 144 Y HN 0.371 nan 8.280 nan 0.000 0.613 145 R N 0.287 120.971 120.500 0.306 0.000 2.531 145 R HA 0.222 4.562 4.340 -0.000 0.000 0.273 145 R C 1.059 177.558 176.300 0.332 0.000 1.070 145 R CA -0.212 56.049 56.100 0.268 0.000 1.112 145 R CB 0.532 30.970 30.300 0.229 0.000 1.049 145 R HN 0.359 nan 8.270 nan 0.000 0.508 146 N N 0.068 118.901 118.700 0.221 0.000 2.368 146 N HA -0.061 4.679 4.740 -0.000 0.000 0.176 146 N C 0.093 175.778 175.510 0.292 0.000 1.021 146 N CA 0.753 53.925 53.050 0.204 0.000 0.888 146 N CB 0.498 39.027 38.487 0.070 0.000 0.995 146 N HN 0.480 nan 8.380 nan 0.000 0.437 147 E N 0.235 120.533 120.200 0.164 0.000 2.263 147 E HA 0.339 4.689 4.350 -0.000 0.000 0.264 147 E C -1.331 175.161 176.600 -0.181 0.000 0.923 147 E CA -0.559 55.848 56.400 0.013 0.000 0.802 147 E CB 1.999 31.679 29.700 -0.032 0.000 1.228 147 E HN -0.266 nan 8.360 nan 0.000 0.417 148 V N 4.424 124.118 119.914 -0.367 0.000 2.328 148 V HA 0.262 4.382 4.120 -0.000 0.000 0.278 148 V C -2.254 173.689 176.094 -0.252 0.000 1.021 148 V CA -1.855 60.189 62.300 -0.427 0.000 0.838 148 V CB 1.147 32.594 31.823 -0.627 0.000 0.999 148 V HN 0.610 nan 8.190 nan 0.000 0.447 149 P HA 0.041 nan 4.420 nan 0.000 0.260 149 P C -0.201 177.069 177.300 -0.049 0.000 1.172 149 P CA 0.162 63.168 63.100 -0.157 0.000 0.760 149 P CB 0.226 31.950 31.700 0.039 0.000 0.773 150 R N 2.184 122.630 120.500 -0.090 0.000 2.441 150 R HA 0.522 4.862 4.340 -0.000 0.000 0.284 150 R C -0.441 175.953 176.300 0.157 0.000 1.070 150 R CA -0.808 55.310 56.100 0.031 0.000 1.047 150 R CB 0.246 30.560 30.300 0.024 0.000 1.016 150 R HN 0.124 nan 8.270 nan 0.000 0.477 154 V N 1.145 121.262 119.914 0.339 0.000 2.485 154 V HA 0.280 4.400 4.120 -0.000 0.000 0.287 154 V C -0.354 175.967 176.094 0.379 0.000 1.022 154 V CA 0.489 63.005 62.300 0.360 0.000 1.067 154 V CB 0.011 32.006 31.823 0.287 0.000 0.967 154 V HN 0.435 nan 8.190 nan 0.000 0.479 155 H N 4.077 123.270 119.070 0.204 0.000 2.511 155 H HA 0.569 5.125 4.556 -0.000 0.000 0.346 155 H C 0.780 176.237 175.328 0.215 0.000 1.128 155 H CA 0.331 56.486 56.048 0.178 0.000 1.342 155 H CB 1.364 31.218 29.762 0.154 0.000 1.470 155 H HN 1.057 nan 8.280 nan 0.000 0.546 156 S N 1.687 117.534 115.700 0.246 0.000 2.632 156 S HA 0.057 4.527 4.470 -0.000 0.000 0.267 156 S C 1.268 176.029 174.600 0.267 0.000 1.276 156 S CA -0.645 57.700 58.200 0.242 0.000 0.998 156 S CB 0.519 63.811 63.200 0.154 0.000 0.953 156 S HN 0.557 nan 8.310 nan 0.000 0.547 157 F N 1.487 121.524 119.950 0.146 0.000 2.120 157 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 157 F C 2.654 178.455 175.800 0.002 0.000 1.095 157 F CA 2.076 60.112 58.000 0.061 0.000 1.249 157 F CB -0.484 38.559 39.000 0.072 0.000 0.995 157 F HN 0.581 nan 8.300 nan 0.000 0.480 158 Q N 0.354 120.186 119.800 0.054 0.000 2.061 158 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 158 Q C 2.234 178.183 176.000 -0.084 0.000 0.984 158 Q CA 2.086 57.866 55.803 -0.038 0.000 0.846 158 Q CB -0.664 28.093 28.738 0.031 0.000 0.902 158 Q HN 0.607 nan 8.270 nan 0.000 0.421 159 Q N 0.011 119.796 119.800 -0.024 0.000 2.124 159 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 159 Q C 2.148 178.162 176.000 0.023 0.000 0.977 159 Q CA 1.044 56.837 55.803 -0.016 0.000 0.850 159 Q CB -0.239 28.465 28.738 -0.057 0.000 0.901 159 Q HN 0.214 nan 8.270 nan 0.000 0.429 160 L N 0.627 121.830 121.223 -0.034 0.000 2.046 160 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 160 L C 1.925 178.631 176.870 -0.273 0.000 1.077 160 L CA 1.546 56.288 54.840 -0.163 0.000 0.747 160 L CB -0.282 41.496 42.059 -0.468 0.000 0.896 160 L HN 0.180 nan 8.230 nan 0.000 0.432 161 L N -0.878 120.106 121.223 -0.398 0.000 2.083 161 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 161 L C 2.243 179.014 176.870 -0.164 0.000 1.083 161 L CA 1.098 55.734 54.840 -0.339 0.000 0.752 161 L CB -0.408 41.431 42.059 -0.366 0.000 0.899 161 L HN 0.391 nan 8.230 nan 0.000 0.433 162 Q N -0.439 119.291 119.800 -0.116 0.000 2.431 162 Q HA 0.007 4.347 4.340 -0.000 0.000 0.210 162 Q C 0.492 176.471 176.000 -0.034 0.000 0.958 162 Q CA 0.180 55.945 55.803 -0.064 0.000 0.957 162 Q CB 0.286 28.994 28.738 -0.050 0.000 1.007 162 Q HN 0.304 nan 8.270 nan 0.000 0.511 166 D N 0.736 121.007 120.400 -0.215 0.000 2.336 166 D HA 0.234 4.874 4.640 -0.000 0.000 0.229 166 D C -0.296 175.603 176.300 -0.669 0.000 1.061 166 D CA 0.398 54.136 54.000 -0.435 0.000 0.875 166 D CB -0.077 40.387 40.800 -0.561 0.000 0.904 166 D HN 0.068 nan 8.370 nan 0.000 0.525 167 F N 0.327 120.190 119.950 -0.144 0.000 2.522 167 F HA 0.235 4.762 4.527 -0.000 0.000 0.324 167 F C 1.393 177.136 175.800 -0.095 0.000 1.077 167 F CA -1.126 56.785 58.000 -0.149 0.000 0.944 167 F CB 1.610 40.505 39.000 -0.174 0.000 1.175 167 F HN -0.377 nan 8.300 nan 0.000 0.468 168 D N 0.277 120.749 120.400 0.119 0.000 2.084 168 D HA -0.048 4.592 4.640 -0.000 0.000 0.196 168 D C 0.492 176.821 176.300 0.050 0.000 0.985 168 D CA 1.656 55.688 54.000 0.052 0.000 0.826 168 D CB 0.220 41.042 40.800 0.037 0.000 0.978 168 D HN 0.111 nan 8.370 nan 0.000 0.456 169 K N -0.389 120.048 120.400 0.061 0.000 2.426 169 K HA 0.433 4.753 4.320 -0.000 0.000 0.251 169 K C -1.285 175.311 176.600 -0.006 0.000 0.941 169 K CA -0.591 55.708 56.287 0.020 0.000 0.808 169 K CB 2.715 35.214 32.500 -0.003 0.000 1.265 169 K HN -0.024 nan 8.250 nan 0.000 0.432 170 C N 2.163 121.445 119.300 -0.030 0.000 2.344 170 C HA 0.468 4.928 4.460 -0.000 0.000 0.326 170 C C -0.049 174.905 174.990 -0.060 0.000 1.201 170 C CA -0.997 57.972 59.018 -0.082 0.000 1.410 170 C CB 0.871 28.554 27.740 -0.095 0.000 2.070 170 C HN 0.394 nan 8.230 nan 0.000 0.445 171 V N 4.195 124.073 119.914 -0.061 0.000 2.427 171 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 171 V C -0.048 175.989 176.094 -0.096 0.000 1.034 171 V CA -0.330 61.961 62.300 -0.015 0.000 0.893 171 V CB 1.705 33.590 31.823 0.103 0.000 0.982 171 V HN 0.648 nan 8.190 nan 0.000 0.452 172 V N 4.279 124.155 119.914 -0.063 0.000 2.347 172 V HA 0.510 4.630 4.120 -0.000 0.000 0.280 172 V C 0.633 176.693 176.094 -0.056 0.000 1.021 172 V CA -0.655 61.593 62.300 -0.088 0.000 0.847 172 V CB 1.477 33.274 31.823 -0.043 0.000 0.990 172 V HN 0.975 nan 8.190 nan 0.000 0.444 173 A N 5.875 128.597 122.820 -0.163 0.000 2.545 173 A HA 0.555 4.875 4.320 -0.000 0.000 0.297 173 A C -0.719 176.934 177.584 0.115 0.000 1.340 173 A CA 0.270 52.252 52.037 -0.091 0.000 1.016 173 A CB -0.636 18.259 19.000 -0.175 0.000 1.122 173 A HN 0.908 nan 8.150 nan 0.000 0.537 174 Y N -0.168 120.098 120.300 -0.056 0.000 2.521 174 Y HA 0.444 4.994 4.550 -0.000 0.000 0.326 174 Y C -0.237 175.648 175.900 -0.025 0.000 1.176 174 Y CA 0.267 58.351 58.100 -0.028 0.000 1.079 174 Y CB 0.887 39.340 38.460 -0.012 0.000 1.341 174 Y HN 0.623 nan 8.280 nan 0.000 0.456 175 E N 3.973 123.917 120.200 -0.426 0.000 2.089 175 E HA 0.457 4.807 4.350 -0.000 0.000 0.284 175 E C -0.769 175.716 176.600 -0.192 0.000 1.023 175 E CA -0.486 55.759 56.400 -0.259 0.000 0.819 175 E CB 1.192 30.718 29.700 -0.290 0.000 1.076 175 E HN 0.683 nan 8.360 nan 0.000 0.396 185 A N 0.457 123.348 122.820 0.119 0.000 2.238 185 A HA 0.422 4.742 4.320 -0.000 0.000 0.210 185 A C 1.351 179.006 177.584 0.118 0.000 1.179 185 A CA 0.289 52.383 52.037 0.096 0.000 0.827 185 A CB -0.720 18.326 19.000 0.078 0.000 0.856 185 A HN 0.609 nan 8.150 nan 0.000 0.488 186 F N 1.826 121.801 119.950 0.042 0.000 2.102 186 F HA -0.237 4.290 4.527 0.000 0.000 0.298 186 F C 2.744 178.581 175.800 0.062 0.000 1.105 186 F CA 2.203 60.237 58.000 0.057 0.000 1.239 186 F CB 0.043 39.095 39.000 0.086 0.000 0.991 186 F HN 0.342 nan 8.300 nan 0.000 0.474 187 S N 0.703 116.453 115.700 0.083 0.000 2.355 187 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 187 S C 2.270 176.834 174.600 -0.060 0.000 1.031 187 S CA 0.757 58.957 58.200 -0.001 0.000 0.993 187 S CB -1.314 61.941 63.200 0.092 0.000 0.859 187 S HN 0.441 nan 8.310 nan 0.000 0.453 188 A N 2.188 124.996 122.820 -0.019 0.000 1.859 188 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 188 A C 2.229 179.770 177.584 -0.072 0.000 1.198 188 A CA 1.770 53.790 52.037 -0.029 0.000 0.629 188 A CB -1.068 17.930 19.000 -0.003 0.000 0.830 188 A HN 0.491 nan 8.150 nan 0.000 0.446 189 I N -0.571 119.940 120.570 -0.099 0.000 2.091 189 I HA -0.256 3.914 4.170 -0.000 0.000 0.239 189 I C 2.423 178.429 176.117 -0.185 0.000 1.061 189 I CA 1.715 62.937 61.300 -0.129 0.000 1.317 189 I CB -0.247 37.680 38.000 -0.121 0.000 1.031 189 I HN 0.184 nan 8.210 nan 0.000 0.401 190 V N -0.824 118.895 119.914 -0.324 0.000 2.427 190 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 190 V C 2.495 178.489 176.094 -0.167 0.000 1.051 190 V CA 1.947 64.062 62.300 -0.309 0.000 1.048 190 V CB -0.560 30.944 31.823 -0.532 0.000 0.666 190 V HN 0.388 nan 8.190 nan 0.000 0.456 191 S N 0.214 115.834 115.700 -0.132 0.000 2.370 191 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 191 S C 1.936 176.499 174.600 -0.063 0.000 1.033 191 S CA 1.915 60.069 58.200 -0.077 0.000 1.011 191 S CB -0.198 62.971 63.200 -0.051 0.000 0.852 191 S HN 0.657 nan 8.310 nan 0.000 0.457 192 S N 0.648 116.310 115.700 -0.063 0.000 2.634 192 S HA 0.309 4.779 4.470 -0.000 0.000 0.221 192 S C 0.147 174.720 174.600 -0.045 0.000 0.952 192 S CA -0.143 58.029 58.200 -0.047 0.000 0.930 192 S CB -0.021 63.155 63.200 -0.040 0.000 0.780 192 S HN 0.319 nan 8.310 nan 0.000 0.498 193 L N 3.472 124.662 121.223 -0.055 0.000 2.315 193 L HA 0.284 4.624 4.340 -0.000 0.000 0.283 193 L C -2.218 174.634 176.870 -0.031 0.000 1.089 193 L CA -2.023 52.792 54.840 -0.042 0.000 0.833 193 L CB 0.506 42.535 42.059 -0.050 0.000 1.170 193 L HN 0.001 nan 8.230 nan 0.000 0.442 194 P HA 0.072 nan 4.420 nan 0.000 0.271 194 P C -0.854 176.437 177.300 -0.015 0.000 1.244 194 P CA -0.468 62.622 63.100 -0.018 0.000 0.793 194 P CB 0.525 32.217 31.700 -0.014 0.000 0.984 195 K N 0.208 120.600 120.400 -0.014 0.000 2.237 195 K HA 0.451 4.771 4.320 -0.000 0.000 0.270 195 K C 1.385 177.979 176.600 -0.010 0.000 1.015 195 K CA 1.026 57.306 56.287 -0.012 0.000 0.949 195 K CB -0.496 31.997 32.500 -0.011 0.000 0.976 195 K HN 0.724 nan 8.250 nan 0.000 0.472 196 G N 0.716 109.510 108.800 -0.011 0.000 2.234 196 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 196 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 196 G C 0.222 175.117 174.900 -0.008 0.000 0.987 196 G CA 0.671 45.763 45.100 -0.014 0.000 0.625 196 G HN 0.779 nan 8.290 nan 0.000 0.532 197 S N -0.275 115.425 115.700 -0.000 0.000 2.614 197 S HA 0.751 5.221 4.470 -0.000 0.000 0.265 197 S C 0.317 174.943 174.600 0.044 0.000 1.303 197 S CA 0.551 58.760 58.200 0.014 0.000 1.000 197 S CB 1.933 65.138 63.200 0.008 0.000 0.935 197 S HN 0.768 nan 8.310 nan 0.000 0.551 198 S N 0.370 116.121 115.700 0.086 0.000 2.638 198 S HA 0.748 5.218 4.470 -0.000 0.000 0.298 198 S C -1.102 173.594 174.600 0.160 0.000 1.111 198 S CA -0.711 57.601 58.200 0.187 0.000 1.027 198 S CB 1.069 64.448 63.200 0.299 0.000 1.064 198 S HN 0.700 nan 8.310 nan 0.000 0.525 199 L N 2.828 124.158 121.223 0.179 0.000 2.491 199 L HA 0.581 4.921 4.340 -0.000 0.000 0.267 199 L C -1.624 175.223 176.870 -0.037 0.000 0.971 199 L CA -0.537 54.340 54.840 0.061 0.000 0.857 199 L CB 1.512 43.600 42.059 0.048 0.000 1.226 199 L HN 0.582 nan 8.230 nan 0.000 0.408 200 L N 6.247 127.295 121.223 -0.291 0.000 2.289 200 L HA 0.670 5.010 4.340 -0.000 0.000 0.285 200 L C -0.980 175.734 176.870 -0.259 0.000 1.049 200 L CA 0.168 54.682 54.840 -0.544 0.000 0.804 200 L CB 1.039 42.425 42.059 -1.122 0.000 1.195 200 L HN 0.551 nan 8.230 nan 0.000 0.428 201 I N 5.671 126.134 120.570 -0.178 0.000 2.447 201 I HA 0.399 4.569 4.170 -0.000 0.000 0.287 201 I C -0.816 175.102 176.117 -0.333 0.000 1.023 201 I CA -0.796 60.358 61.300 -0.243 0.000 1.083 201 I CB 1.953 39.839 38.000 -0.189 0.000 1.245 201 I HN 0.230 nan 8.210 nan 0.000 0.434 202 V N 6.504 126.185 119.914 -0.388 0.000 2.427 202 V HA 0.480 4.600 4.120 -0.000 0.000 0.286 202 V C -0.539 175.378 176.094 -0.295 0.000 1.034 202 V CA -0.443 61.749 62.300 -0.181 0.000 0.893 202 V CB 1.164 32.922 31.823 -0.108 0.000 0.982 202 V HN 0.388 nan 8.190 nan 0.000 0.452 203 F N 1.646 121.734 119.950 0.231 0.000 2.551 203 F HA 0.758 5.285 4.527 -0.000 0.000 0.316 203 F C 0.808 176.699 175.800 0.151 0.000 1.089 203 F CA -0.565 57.528 58.000 0.154 0.000 0.915 203 F CB 1.962 41.011 39.000 0.083 0.000 1.186 203 F HN 0.627 nan 8.300 nan 0.000 0.456 204 G N 1.457 110.430 108.800 0.289 0.000 2.547 204 G HA2 0.629 4.589 3.960 -0.000 0.000 0.291 204 G HA3 0.629 4.589 3.960 -0.000 0.000 0.291 204 G C -2.674 172.256 174.900 0.049 0.000 1.211 204 G CA -1.454 43.737 45.100 0.152 0.000 0.950 204 G HN 0.352 nan 8.290 nan 0.000 0.504 205 P HA 0.249 nan 4.420 nan 0.000 0.312 205 P C -0.451 176.833 177.300 -0.026 0.000 1.308 205 P CA -0.534 62.527 63.100 -0.066 0.000 0.743 205 P CB 0.770 32.414 31.700 -0.093 0.000 1.364 206 E N -1.154 119.022 120.200 -0.039 0.000 2.452 206 E HA 0.305 4.655 4.350 -0.000 0.000 0.261 206 E C 1.254 177.850 176.600 -0.006 0.000 0.987 206 E CA 1.761 58.149 56.400 -0.020 0.000 0.926 206 E CB -0.715 28.968 29.700 -0.027 0.000 0.934 206 E HN 0.782 nan 8.360 nan 0.000 0.452 207 G N 1.589 110.392 108.800 0.006 0.000 2.399 207 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.216 207 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.216 207 G C 0.671 175.596 174.900 0.041 0.000 1.096 207 G CA -0.244 44.865 45.100 0.015 0.000 0.650 207 G HN 1.454 nan 8.290 nan 0.000 0.512 208 G N -0.680 108.152 108.800 0.053 0.000 2.655 208 G HA2 0.204 4.164 3.960 -0.000 0.000 0.680 208 G HA3 0.204 4.164 3.960 -0.000 0.000 0.680 208 G C -0.158 174.810 174.900 0.114 0.000 1.302 208 G CA -0.227 44.939 45.100 0.109 0.000 0.872 208 G HN 1.273 nan 8.290 nan 0.000 0.540 209 L N 1.119 122.437 121.223 0.160 0.000 2.461 209 L HA 0.448 4.788 4.340 -0.000 0.000 0.272 209 L C 1.885 178.758 176.870 0.005 0.000 1.197 209 L CA 0.217 55.093 54.840 0.061 0.000 0.836 209 L CB 0.722 42.783 42.059 0.004 0.000 1.105 209 L HN 1.021 nan 8.230 nan 0.000 0.477 210 T N -1.675 112.837 114.554 -0.069 0.000 2.849 210 T HA 0.147 4.497 4.350 -0.000 0.000 0.284 210 T C 0.884 175.502 174.700 -0.137 0.000 1.004 210 T CA -0.707 61.352 62.100 -0.067 0.000 1.021 210 T CB 1.155 69.970 68.868 -0.088 0.000 1.013 210 T HN 0.579 nan 8.240 nan 0.000 0.527 211 E N 0.805 120.960 120.200 -0.076 0.000 2.118 211 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 211 E C 2.389 178.928 176.600 -0.101 0.000 0.992 211 E CA 1.619 57.965 56.400 -0.088 0.000 0.804 211 E CB -0.757 28.937 29.700 -0.010 0.000 0.741 211 E HN 0.783 nan 8.360 nan 0.000 0.458 212 A N 1.097 123.865 122.820 -0.087 0.000 1.883 212 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 212 A C 1.999 179.522 177.584 -0.101 0.000 1.186 212 A CA 1.855 53.843 52.037 -0.081 0.000 0.624 212 A CB -0.577 18.372 19.000 -0.084 0.000 0.822 212 A HN 0.234 nan 8.150 nan 0.000 0.444 213 E N -0.493 119.599 120.200 -0.179 0.000 2.085 213 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 213 E C 1.907 178.492 176.600 -0.024 0.000 0.994 213 E CA 1.412 57.695 56.400 -0.194 0.000 0.801 213 E CB -0.289 29.214 29.700 -0.329 0.000 0.743 213 E HN 0.410 nan 8.360 nan 0.000 0.453 214 V N 1.278 121.097 119.914 -0.159 0.000 2.667 214 V HA -0.207 3.913 4.120 -0.000 0.000 0.252 214 V C 2.293 178.328 176.094 -0.099 0.000 1.065 214 V CA 1.732 63.908 62.300 -0.205 0.000 1.083 214 V CB -0.370 31.136 31.823 -0.528 0.000 0.692 214 V HN 0.285 nan 8.190 nan 0.000 0.468 215 E N 0.547 120.706 120.200 -0.069 0.000 2.047 215 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 215 E C 2.437 179.039 176.600 0.004 0.000 0.987 215 E CA 1.287 57.670 56.400 -0.027 0.000 0.799 215 E CB -0.093 29.596 29.700 -0.019 0.000 0.752 215 E HN 0.451 nan 8.360 nan 0.000 0.449 216 R N 0.147 120.672 120.500 0.042 0.000 2.083 216 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 216 R C 2.598 178.922 176.300 0.040 0.000 1.137 216 R CA 1.544 57.690 56.100 0.077 0.000 0.951 216 R CB -0.265 30.155 30.300 0.199 0.000 0.851 216 R HN 0.261 nan 8.270 nan 0.000 0.434 217 L N -0.502 120.751 121.223 0.049 0.000 2.079 217 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 217 L C 2.296 179.147 176.870 -0.033 0.000 1.081 217 L CA 1.553 56.383 54.840 -0.017 0.000 0.752 217 L CB -0.522 41.530 42.059 -0.011 0.000 0.896 217 L HN 0.279 nan 8.230 nan 0.000 0.433 218 T N -1.003 113.537 114.554 -0.023 0.000 2.867 218 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 218 T C 1.692 176.383 174.700 -0.015 0.000 1.057 218 T CA 1.027 63.116 62.100 -0.018 0.000 1.136 218 T CB -0.112 68.748 68.868 -0.013 0.000 0.874 218 T HN 0.393 nan 8.240 nan 0.000 0.466 219 E N 0.711 120.903 120.200 -0.012 0.000 2.204 219 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 219 E C 1.685 178.273 176.600 -0.021 0.000 0.989 219 E CA 0.643 57.036 56.400 -0.011 0.000 0.824 219 E CB 0.002 29.699 29.700 -0.005 0.000 0.756 219 E HN 0.252 nan 8.360 nan 0.000 0.477 220 Q N 0.358 120.139 119.800 -0.032 0.000 2.212 220 Q HA -0.003 4.337 4.340 -0.000 0.000 0.213 220 Q C -0.859 175.118 176.000 -0.039 0.000 0.874 220 Q CA 0.167 55.943 55.803 -0.045 0.000 0.965 220 Q CB 0.188 28.880 28.738 -0.076 0.000 1.074 220 Q HN 0.090 nan 8.270 nan 0.000 0.473 221 D N -2.115 118.268 120.400 -0.027 0.000 3.068 221 D HA -0.153 4.487 4.640 -0.000 0.000 0.218 221 D C -0.058 176.228 176.300 -0.024 0.000 1.145 221 D CA 1.233 55.221 54.000 -0.021 0.000 0.896 221 D CB -1.330 39.460 40.800 -0.017 0.000 1.105 221 D HN 0.467 nan 8.370 nan 0.000 0.423 222 G N 0.444 109.224 108.800 -0.033 0.000 2.349 222 G HA2 0.446 4.406 3.960 -0.000 0.000 0.281 222 G HA3 0.446 4.406 3.960 -0.000 0.000 0.281 222 G C 0.418 175.307 174.900 -0.018 0.000 1.182 222 G CA -0.309 44.767 45.100 -0.040 0.000 0.899 222 G HN 0.118 nan 8.290 nan 0.000 0.455 223 V N 3.022 122.932 119.914 -0.006 0.000 2.498 223 V HA 0.316 4.436 4.120 -0.000 0.000 0.279 223 V C 0.944 177.058 176.094 0.033 0.000 1.048 223 V CA -0.573 61.737 62.300 0.017 0.000 0.967 223 V CB 1.125 32.963 31.823 0.025 0.000 0.988 223 V HN 0.920 nan 8.190 nan 0.000 0.473 224 T N 1.697 116.281 114.554 0.049 0.000 2.869 224 T HA 0.528 4.878 4.350 -0.000 0.000 0.295 224 T C -0.373 174.381 174.700 0.091 0.000 0.987 224 T CA -0.562 61.587 62.100 0.082 0.000 1.109 224 T CB 0.718 69.661 68.868 0.126 0.000 0.932 224 T HN 0.638 nan 8.240 nan 0.000 0.518 225 C N 2.612 121.967 119.300 0.092 0.000 2.608 225 C HA 0.801 5.261 4.460 -0.000 0.000 0.325 225 C C 1.007 176.006 174.990 0.016 0.000 1.147 225 C CA -0.863 58.210 59.018 0.091 0.000 1.359 225 C CB 1.224 29.077 27.740 0.189 0.000 1.912 225 C HN 1.272 nan 8.230 nan 0.000 0.466 226 G N 1.539 110.332 108.800 -0.012 0.000 2.504 226 G HA2 0.568 4.528 3.960 -0.000 0.000 0.288 226 G HA3 0.568 4.528 3.960 -0.000 0.000 0.288 226 G C -0.641 174.160 174.900 -0.165 0.000 1.182 226 G CA -0.216 44.828 45.100 -0.093 0.000 0.894 226 G HN 0.528 nan 8.290 nan 0.000 0.521 227 L N 1.713 122.767 121.223 -0.281 0.000 2.892 227 L HA 0.517 4.857 4.340 -0.000 0.000 0.251 227 L C 0.917 177.409 176.870 -0.629 0.000 1.339 227 L CA 0.311 54.834 54.840 -0.528 0.000 0.900 227 L CB -0.430 41.224 42.059 -0.675 0.000 1.246 227 L HN 1.224 nan 8.230 nan 0.000 0.524 228 G N 1.131 109.769 108.800 -0.270 0.000 2.663 228 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 228 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 228 G C -1.865 172.953 174.900 -0.136 0.000 1.288 228 G CA -0.312 44.692 45.100 -0.159 0.000 0.836 228 G HN 0.163 nan 8.290 nan 0.000 0.584 229 P HA 0.043 nan 4.420 nan 0.000 0.229 229 P C 0.820 178.072 177.300 -0.080 0.000 1.160 229 P CA 0.632 63.690 63.100 -0.070 0.000 0.777 229 P CB 0.242 31.919 31.700 -0.039 0.000 0.814 230 R N -0.062 120.384 120.500 -0.091 0.000 2.500 230 R HA 0.438 4.778 4.340 -0.000 0.000 0.277 230 R C -0.032 176.209 176.300 -0.098 0.000 1.026 230 R CA -0.990 55.063 56.100 -0.078 0.000 1.058 230 R CB 0.508 30.774 30.300 -0.056 0.000 1.078 230 R HN -0.092 nan 8.270 nan 0.000 0.509 231 I N 2.904 123.428 120.570 -0.075 0.000 2.436 231 I HA 0.044 4.214 4.170 -0.000 0.000 0.289 231 I C -0.461 175.619 176.117 -0.061 0.000 1.083 231 I CA 0.131 61.388 61.300 -0.073 0.000 1.372 231 I CB 0.302 38.268 38.000 -0.057 0.000 1.408 231 I HN 0.193 nan 8.210 nan 0.000 0.516 232 L N 7.503 128.685 121.223 -0.069 0.000 2.289 232 L HA 0.449 4.789 4.340 -0.000 0.000 0.285 232 L C 0.671 177.527 176.870 -0.025 0.000 1.049 232 L CA -0.207 54.601 54.840 -0.053 0.000 0.804 232 L CB 0.795 42.803 42.059 -0.086 0.000 1.195 232 L HN 0.501 nan 8.230 nan 0.000 0.428 233 R N 0.506 121.000 120.500 -0.010 0.000 2.774 233 R HA 0.069 4.409 4.340 -0.000 0.000 0.269 233 R C 1.352 177.650 176.300 -0.003 0.000 1.068 233 R CA 0.245 56.348 56.100 0.005 0.000 1.180 233 R CB 0.389 30.706 30.300 0.028 0.000 1.077 233 R HN 0.717 nan 8.270 nan 0.000 0.513 234 T N 0.810 115.361 114.554 -0.005 0.000 2.699 234 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 234 T C 1.480 176.138 174.700 -0.070 0.000 1.036 234 T CA 1.949 64.031 62.100 -0.031 0.000 1.147 234 T CB -0.096 68.744 68.868 -0.047 0.000 0.862 234 T HN 0.686 nan 8.240 nan 0.000 0.446 235 E N -0.197 119.990 120.200 -0.023 0.000 2.481 235 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 235 E C 1.601 178.194 176.600 -0.011 0.000 1.047 235 E CA 0.755 57.154 56.400 -0.003 0.000 0.867 235 E CB -0.536 29.270 29.700 0.177 0.000 0.858 235 E HN 0.475 nan 8.360 nan 0.000 0.513 236 T N 0.664 115.207 114.554 -0.019 0.000 3.039 236 T HA 0.267 4.617 4.350 -0.000 0.000 0.250 236 T C 1.948 176.625 174.700 -0.038 0.000 1.052 236 T CA 0.732 62.826 62.100 -0.011 0.000 1.125 236 T CB 0.094 68.968 68.868 0.010 0.000 0.908 236 T HN 0.333 nan 8.240 nan 0.000 0.473 237 A N 2.661 125.426 122.820 -0.092 0.000 1.873 237 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 237 A C 0.021 177.498 177.584 -0.178 0.000 1.193 237 A CA 1.490 53.484 52.037 -0.071 0.000 0.629 237 A CB -1.688 17.347 19.000 0.058 0.000 0.826 237 A HN 0.348 nan 8.150 nan 0.000 0.447 238 P HA -0.128 nan 4.420 nan 0.000 0.218 238 P C 1.401 178.645 177.300 -0.093 0.000 1.148 238 P CA 0.843 63.594 63.100 -0.582 0.000 0.822 238 P CB -0.148 31.171 31.700 -0.635 0.000 0.784 239 L N -2.528 118.670 121.223 -0.042 0.000 2.005 239 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 239 L C 2.547 179.461 176.870 0.073 0.000 1.072 239 L CA 1.684 56.542 54.840 0.029 0.000 0.744 239 L CB -1.295 40.778 42.059 0.025 0.000 0.895 239 L HN -0.028 nan 8.230 nan 0.000 0.433 240 Y N 1.130 121.421 120.300 -0.016 0.000 2.081 240 Y HA -0.362 4.188 4.550 -0.000 0.000 0.280 240 Y C 2.588 178.508 175.900 0.032 0.000 1.163 240 Y CA 1.869 59.966 58.100 -0.004 0.000 1.135 240 Y CB -0.210 38.230 38.460 -0.033 0.000 0.970 240 Y HN 0.122 nan 8.280 nan 0.000 0.498 241 A N 0.139 123.144 122.820 0.309 0.000 1.902 241 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 241 A C 2.247 179.989 177.584 0.263 0.000 1.181 241 A CA 1.850 54.061 52.037 0.290 0.000 0.623 241 A CB -1.145 18.056 19.000 0.336 0.000 0.818 241 A HN 0.574 nan 8.150 nan 0.000 0.443 242 L N -0.446 120.886 121.223 0.182 0.000 2.093 242 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 242 L C 2.785 179.706 176.870 0.085 0.000 1.085 242 L CA 1.363 56.280 54.840 0.129 0.000 0.755 242 L CB -0.333 41.781 42.059 0.092 0.000 0.904 242 L HN 0.315 nan 8.230 nan 0.000 0.435 243 S N -0.181 115.536 115.700 0.028 0.000 2.371 243 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 243 S C 2.191 176.792 174.600 0.001 0.000 1.029 243 S CA 1.063 59.254 58.200 -0.014 0.000 0.978 243 S CB -0.184 62.961 63.200 -0.092 0.000 0.833 243 S HN 0.483 nan 8.310 nan 0.000 0.466 244 A N 1.334 124.131 122.820 -0.038 0.000 1.930 244 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 244 A C 2.042 179.745 177.584 0.198 0.000 1.175 244 A CA 0.908 52.989 52.037 0.073 0.000 0.627 244 A CB -0.629 18.424 19.000 0.087 0.000 0.815 244 A HN 0.456 nan 8.150 nan 0.000 0.443 245 I N -0.166 120.523 120.570 0.199 0.000 2.226 245 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 245 I C 2.907 179.075 176.117 0.085 0.000 1.100 245 I CA 1.677 63.058 61.300 0.134 0.000 1.374 245 I CB -0.106 37.980 38.000 0.142 0.000 1.057 245 I HN 0.483 nan 8.210 nan 0.000 0.413 246 S N -0.068 115.686 115.700 0.090 0.000 2.406 246 S HA -0.247 4.223 4.470 -0.000 0.000 0.228 246 S C 2.195 176.841 174.600 0.077 0.000 1.020 246 S CA 0.844 59.084 58.200 0.067 0.000 0.965 246 S CB -0.496 62.744 63.200 0.066 0.000 0.798 246 S HN 0.502 nan 8.310 nan 0.000 0.488 247 Y N 2.238 122.537 120.300 -0.002 0.000 2.070 247 Y HA -0.153 4.397 4.550 -0.000 0.000 0.280 247 Y C 2.629 178.528 175.900 -0.001 0.000 1.148 247 Y CA 2.527 60.623 58.100 -0.007 0.000 1.125 247 Y CB -1.123 37.326 38.460 -0.019 0.000 0.975 247 Y HN 0.396 nan 8.280 nan 0.000 0.492 248 Q N 0.085 119.839 119.800 -0.078 0.000 2.061 248 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 248 Q C 2.015 177.934 176.000 -0.134 0.000 0.984 248 Q CA 3.011 58.735 55.803 -0.131 0.000 0.846 248 Q CB -0.725 28.005 28.738 -0.013 0.000 0.902 248 Q HN 0.588 nan 8.270 nan 0.000 0.421 249 T N -3.923 110.585 114.554 -0.077 0.000 3.086 249 T HA 0.242 4.592 4.350 -0.000 0.000 0.250 249 T C 0.937 175.603 174.700 -0.057 0.000 1.074 249 T CA 0.521 62.585 62.100 -0.060 0.000 0.988 249 T CB 0.206 69.057 68.868 -0.029 0.000 0.988 249 T HN 0.389 nan 8.240 nan 0.000 0.530 250 E N 0.030 120.188 120.200 -0.070 0.000 2.489 250 E HA 0.352 4.702 4.350 -0.000 0.000 0.208 250 E C 1.460 178.019 176.600 -0.068 0.000 0.814 250 E CA -0.037 56.335 56.400 -0.047 0.000 1.348 250 E CB 0.522 30.215 29.700 -0.011 0.000 1.334 250 E HN 0.282 nan 8.360 nan 0.000 0.672 251 L N 0.668 121.818 121.223 -0.123 0.000 2.556 251 L HA 0.237 4.577 4.340 -0.000 0.000 0.226 251 L C 2.049 178.778 176.870 -0.235 0.000 1.089 251 L CA 0.311 55.071 54.840 -0.135 0.000 0.864 251 L CB 0.219 42.242 42.059 -0.060 0.000 1.067 251 L HN 0.098 nan 8.230 nan 0.000 0.477 252 L N -0.475 120.549 121.223 -0.332 0.000 2.253 252 L HA 0.093 4.433 4.340 -0.000 0.000 0.205 252 L C 1.480 178.259 176.870 -0.151 0.000 1.078 252 L CA 0.464 55.130 54.840 -0.290 0.000 0.805 252 L CB 0.239 42.087 42.059 -0.351 0.000 0.963 252 L HN 0.194 nan 8.230 nan 0.000 0.459 253 R N 0.000 120.423 120.500 -0.129 0.000 2.786 253 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 253 R CA 0.000 56.053 56.100 -0.079 0.000 0.921 253 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535