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 2pn8_1_J DATA FIRST_RESID 79 DATA SEQUENCE YFQSMPAPYW EGTAVIDGEF KELKLTDYRG KYLVFFFYPL DFTFVCPTEI DATA SEQUENCE IAFGDRLEEF RSINTEVVAC SVDSQFTHLA WINTPRRQGG LGPIRIPLLS DATA SEQUENCE DLTHQISKDY GVYLEDSGHT LRGLFIIDDK GILRQITLND LPVGRSVDET DATA SEQUENCE LRLVQAFQYT DKHGEVCPAG WKPGSETIIP DPAGKLKYFD K 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 79 Y HA 0.000 nan 4.550 nan 0.000 0.201 79 Y C 0.000 175.672 175.900 -0.381 0.000 1.272 79 Y CA 0.000 58.036 58.100 -0.106 0.000 1.940 79 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 80 F N 1.274 121.235 119.950 0.017 0.000 2.629 80 F HA 0.567 5.095 4.527 0.002 0.000 0.316 80 F C 1.222 177.034 175.800 0.020 0.000 1.081 80 F CA -0.932 57.078 58.000 0.016 0.000 0.954 80 F CB 2.112 41.117 39.000 0.009 0.000 1.337 80 F HN 0.713 nan 8.300 nan 0.000 0.474 81 Q N 0.358 120.296 119.800 0.231 0.000 1.943 81 Q HA -0.146 4.197 4.340 0.005 0.000 0.213 81 Q C 0.222 176.288 176.000 0.110 0.000 1.017 81 Q CA 1.841 57.726 55.803 0.136 0.000 0.874 81 Q CB -0.397 28.412 28.738 0.118 0.000 0.960 81 Q HN 0.506 nan 8.270 nan 0.000 0.417 82 S N 0.526 116.284 115.700 0.096 0.000 2.217 82 S HA 0.372 4.845 4.470 0.005 0.000 0.168 82 S C -0.190 174.432 174.600 0.037 0.000 1.526 82 S CA -0.199 58.033 58.200 0.054 0.000 1.150 82 S CB 0.162 63.384 63.200 0.038 0.000 1.158 82 S HN 0.197 nan 8.310 nan 0.000 0.473 83 M N 3.382 123.012 119.600 0.051 0.000 2.185 83 M HA 0.286 4.769 4.480 0.005 0.000 0.357 83 M C -2.453 173.849 176.300 0.004 0.000 1.260 83 M CA -1.982 53.339 55.300 0.035 0.000 1.124 83 M CB 0.352 32.992 32.600 0.066 0.000 1.600 83 M HN 0.090 nan 8.290 nan 0.000 0.467 84 P HA 0.086 nan 4.420 nan 0.000 0.268 84 P C -0.903 176.376 177.300 -0.036 0.000 1.205 84 P CA -0.198 62.884 63.100 -0.030 0.000 0.771 84 P CB 0.435 32.111 31.700 -0.039 0.000 0.858 85 A N 5.502 128.306 122.820 -0.026 0.000 2.520 85 A HA 0.307 4.630 4.320 0.005 0.000 0.245 85 A C -1.951 175.587 177.584 -0.077 0.000 1.072 85 A CA -0.924 51.094 52.037 -0.033 0.000 0.761 85 A CB -1.293 17.756 19.000 0.081 0.000 1.004 85 A HN 0.416 nan 8.150 nan 0.000 0.499 86 P HA 0.012 nan 4.420 nan 0.000 0.265 86 P C -0.366 176.982 177.300 0.080 0.000 1.193 86 P CA 0.294 63.309 63.100 -0.142 0.000 0.765 86 P CB 0.102 31.579 31.700 -0.372 0.000 0.823 87 Y N 4.885 125.165 120.300 -0.034 0.000 2.702 87 Y HA 0.147 4.700 4.550 0.005 0.000 0.336 87 Y C 0.084 176.043 175.900 0.098 0.000 1.235 87 Y CA 0.407 58.461 58.100 -0.076 0.000 1.492 87 Y CB 0.200 38.607 38.460 -0.088 0.000 1.308 87 Y HN 0.415 nan 8.280 nan 0.000 0.589 88 W N 5.721 126.538 121.300 -0.805 0.000 3.083 88 W HA 0.615 5.278 4.660 0.005 0.000 0.333 88 W C -1.797 174.188 176.519 -0.890 0.000 1.217 88 W CA -0.967 55.995 57.345 -0.638 0.000 1.170 88 W CB 1.201 30.471 29.460 -0.316 0.000 1.437 88 W HN 0.702 nan 8.180 nan 0.000 0.557 89 E N 1.343 121.533 120.200 -0.016 0.000 2.390 89 E HA 0.754 5.107 4.350 0.005 0.000 0.280 89 E C -0.784 175.922 176.600 0.176 0.000 0.992 89 E CA -0.848 55.600 56.400 0.079 0.000 0.790 89 E CB 2.006 31.713 29.700 0.012 0.000 1.248 89 E HN 0.918 nan 8.360 nan 0.000 0.447 90 G N 0.537 109.438 108.800 0.169 0.000 2.342 90 G HA2 0.357 4.320 3.960 0.005 0.000 0.297 90 G HA3 0.357 4.320 3.960 0.005 0.000 0.297 90 G C -1.286 173.655 174.900 0.068 0.000 1.313 90 G CA -0.625 44.528 45.100 0.089 0.000 0.830 90 G HN 0.436 nan 8.290 nan 0.000 0.506 91 T N 0.786 115.343 114.554 0.006 0.000 2.771 91 T HA 0.670 5.023 4.350 0.005 0.000 0.291 91 T C 0.349 175.047 174.700 -0.003 0.000 0.954 91 T CA 0.653 62.741 62.100 -0.020 0.000 1.045 91 T CB 1.206 69.994 68.868 -0.134 0.000 0.917 91 T HN 1.267 nan 8.240 nan 0.000 0.484 92 A N 2.826 125.679 122.820 0.055 0.000 2.380 92 A HA 0.755 5.078 4.320 0.005 0.000 0.315 92 A C -0.438 177.234 177.584 0.147 0.000 1.101 92 A CA -0.749 51.339 52.037 0.085 0.000 0.771 92 A CB 1.231 20.279 19.000 0.081 0.000 1.287 92 A HN 0.648 nan 8.150 nan 0.000 0.436 93 V N 2.401 122.417 119.914 0.170 0.000 2.385 93 V HA 0.332 4.455 4.120 0.005 0.000 0.269 93 V C -0.353 175.797 176.094 0.092 0.000 1.043 93 V CA 0.295 62.712 62.300 0.196 0.000 0.906 93 V CB 0.075 32.034 31.823 0.226 0.000 0.995 93 V HN 0.592 nan 8.190 nan 0.000 0.467 94 I N 4.097 124.715 120.570 0.080 0.000 2.439 94 I HA 0.403 4.576 4.170 0.005 0.000 0.285 94 I C -0.255 175.876 176.117 0.024 0.000 1.021 94 I CA -0.641 60.687 61.300 0.047 0.000 1.091 94 I CB 1.768 39.803 38.000 0.058 0.000 1.242 94 I HN 0.550 nan 8.210 nan 0.000 0.439 95 D N 5.521 125.927 120.400 0.010 0.000 2.697 95 D HA -0.201 4.442 4.640 0.005 0.000 0.235 95 D C 1.192 177.481 176.300 -0.019 0.000 1.167 95 D CA 1.617 55.614 54.000 -0.004 0.000 0.656 95 D CB -0.824 39.975 40.800 -0.001 0.000 1.025 95 D HN 1.168 nan 8.370 nan 0.000 0.419 96 G N -0.336 108.453 108.800 -0.019 0.000 2.189 96 G HA2 -0.350 3.613 3.960 0.005 0.000 0.267 96 G HA3 -0.350 3.613 3.960 0.005 0.000 0.267 96 G C 0.137 174.964 174.900 -0.122 0.000 0.975 96 G CA 0.796 45.867 45.100 -0.048 0.000 0.644 96 G HN 0.534 nan 8.290 nan 0.000 0.537 97 E N -0.760 119.384 120.200 -0.093 0.000 2.244 97 E HA 0.592 4.945 4.350 0.005 0.000 0.266 97 E C -0.610 175.972 176.600 -0.031 0.000 0.914 97 E CA -1.073 55.232 56.400 -0.158 0.000 0.794 97 E CB 0.871 30.528 29.700 -0.072 0.000 1.210 97 E HN 0.028 nan 8.360 nan 0.000 0.414 98 F N 2.080 122.015 119.950 -0.026 0.000 2.438 98 F HA 0.317 4.847 4.527 0.005 0.000 0.356 98 F C 0.524 176.314 175.800 -0.016 0.000 1.099 98 F CA -0.469 57.505 58.000 -0.042 0.000 1.185 98 F CB 0.296 39.242 39.000 -0.090 0.000 1.115 98 F HN -0.045 nan 8.300 nan 0.000 0.526 99 K N 2.192 122.704 120.400 0.187 0.000 2.464 99 K HA 0.290 4.613 4.320 0.005 0.000 0.253 99 K C -0.552 176.104 176.600 0.093 0.000 0.933 99 K CA -0.903 55.450 56.287 0.111 0.000 0.801 99 K CB 2.360 34.910 32.500 0.084 0.000 1.271 99 K HN 0.402 nan 8.250 nan 0.000 0.430 100 E N 1.684 121.929 120.200 0.074 0.000 2.360 100 E HA 0.207 4.560 4.350 0.005 0.000 0.269 100 E C -0.459 176.192 176.600 0.085 0.000 1.022 100 E CA -0.491 55.953 56.400 0.072 0.000 0.887 100 E CB 0.711 30.445 29.700 0.057 0.000 0.990 100 E HN 0.278 nan 8.360 nan 0.000 0.426 101 L N 2.670 123.971 121.223 0.131 0.000 2.401 101 L HA 0.413 4.756 4.340 0.005 0.000 0.266 101 L C -1.032 175.945 176.870 0.178 0.000 0.991 101 L CA -0.403 54.548 54.840 0.185 0.000 0.818 101 L CB 1.606 43.848 42.059 0.305 0.000 1.321 101 L HN 0.336 nan 8.230 nan 0.000 0.413 102 K N 3.666 124.036 120.400 -0.050 0.000 2.422 102 K HA 0.338 4.661 4.320 0.005 0.000 0.251 102 K C 0.210 176.294 176.600 -0.861 0.000 0.933 102 K CA -0.864 55.173 56.287 -0.417 0.000 0.798 102 K CB 2.367 34.772 32.500 -0.158 0.000 1.238 102 K HN 0.514 nan 8.250 nan 0.000 0.428 103 L N 2.266 122.470 121.223 -1.699 0.000 2.081 103 L HA -0.208 4.134 4.340 0.005 0.000 0.212 103 L C 1.973 178.559 176.870 -0.474 0.000 1.080 103 L CA 2.465 56.425 54.840 -1.468 0.000 0.754 103 L CB -0.767 40.343 42.059 -1.583 0.000 0.893 103 L HN 0.954 nan 8.230 nan 0.000 0.433 104 T N -4.653 109.732 114.554 -0.282 0.000 3.007 104 T HA -0.117 4.236 4.350 0.005 0.000 0.270 104 T C 1.514 176.137 174.700 -0.129 0.000 1.107 104 T CA 0.905 62.940 62.100 -0.109 0.000 1.118 104 T CB -0.667 68.196 68.868 -0.009 0.000 0.889 104 T HN 0.326 nan 8.240 nan 0.000 0.506 105 D N 0.823 121.102 120.400 -0.201 0.000 2.263 105 D HA -0.058 4.585 4.640 0.005 0.000 0.208 105 D C 0.801 176.836 176.300 -0.442 0.000 0.971 105 D CA 1.010 54.820 54.000 -0.318 0.000 0.867 105 D CB -0.270 40.273 40.800 -0.429 0.000 0.929 105 D HN 0.594 nan 8.370 nan 0.000 0.492 106 Y N 0.038 120.263 120.300 -0.125 0.000 2.457 106 Y HA 0.154 4.707 4.550 0.004 0.000 0.263 106 Y C 0.926 176.790 175.900 -0.059 0.000 1.164 106 Y CA -0.407 57.650 58.100 -0.071 0.000 1.274 106 Y CB 0.294 38.712 38.460 -0.069 0.000 1.097 106 Y HN -0.338 nan 8.280 nan 0.000 0.523 107 R N 0.479 120.987 120.500 0.013 0.000 2.679 107 R HA 0.158 4.501 4.340 0.005 0.000 0.268 107 R C 1.319 177.626 176.300 0.012 0.000 1.044 107 R CA 0.985 57.084 56.100 -0.002 0.000 1.105 107 R CB -0.016 30.264 30.300 -0.032 0.000 0.989 107 R HN 0.591 nan 8.270 nan 0.000 0.447 108 G N 1.441 110.254 108.800 0.021 0.000 2.217 108 G HA2 -0.276 3.687 3.960 0.005 0.000 0.246 108 G HA3 -0.276 3.687 3.960 0.005 0.000 0.246 108 G C -0.035 174.918 174.900 0.089 0.000 0.990 108 G CA 0.264 45.389 45.100 0.042 0.000 0.627 108 G HN 0.485 nan 8.290 nan 0.000 0.522 109 K N -0.642 119.828 120.400 0.117 0.000 2.435 109 K HA 0.583 4.905 4.320 0.005 0.000 0.251 109 K C -0.871 175.853 176.600 0.206 0.000 0.954 109 K CA -1.040 55.365 56.287 0.196 0.000 0.820 109 K CB 1.749 34.380 32.500 0.218 0.000 1.292 109 K HN 0.023 nan 8.250 nan 0.000 0.436 110 Y N 1.099 121.479 120.300 0.134 0.000 2.457 110 Y HA 0.181 4.733 4.550 0.004 0.000 0.341 110 Y C -0.109 175.868 175.900 0.128 0.000 1.240 110 Y CA 0.123 58.303 58.100 0.133 0.000 1.437 110 Y CB 0.541 39.099 38.460 0.163 0.000 1.328 110 Y HN 0.313 nan 8.280 nan 0.000 0.588 111 L N 3.197 124.526 121.223 0.178 0.000 2.406 111 L HA 0.541 4.884 4.340 0.005 0.000 0.272 111 L C -1.554 175.389 176.870 0.123 0.000 0.980 111 L CA -0.659 54.226 54.840 0.075 0.000 0.831 111 L CB 1.617 43.632 42.059 -0.073 0.000 1.253 111 L HN 0.316 nan 8.230 nan 0.000 0.406 112 V N 5.859 125.812 119.914 0.064 0.000 2.368 112 V HA 0.291 4.414 4.120 0.005 0.000 0.266 112 V C -0.557 175.560 176.094 0.040 0.000 1.045 112 V CA -0.141 62.179 62.300 0.033 0.000 0.899 112 V CB 0.535 32.248 31.823 -0.184 0.000 1.006 112 V HN 0.601 nan 8.190 nan 0.000 0.470 113 F N 8.807 128.735 119.950 -0.037 0.000 2.403 113 F HA 0.754 5.284 4.527 0.005 0.000 0.355 113 F C -0.707 175.062 175.800 -0.051 0.000 1.119 113 F CA -1.900 55.992 58.000 -0.179 0.000 1.007 113 F CB 1.124 40.029 39.000 -0.158 0.000 1.194 113 F HN 0.439 nan 8.300 nan 0.000 0.443 114 F N 4.809 124.301 119.950 -0.764 0.000 2.565 114 F HA 0.764 5.294 4.527 0.004 0.000 0.313 114 F C -2.036 173.342 175.800 -0.705 0.000 1.091 114 F CA -1.665 56.000 58.000 -0.558 0.000 0.915 114 F CB 0.913 39.720 39.000 -0.321 0.000 1.208 114 F HN 0.199 nan 8.300 nan 0.000 0.453 115 F N 3.064 122.871 119.950 -0.238 0.000 2.397 115 F HA 0.560 5.089 4.527 0.004 0.000 0.331 115 F C -0.397 175.462 175.800 0.099 0.000 1.090 115 F CA -0.800 57.046 58.000 -0.257 0.000 1.065 115 F CB 1.332 40.214 39.000 -0.197 0.000 1.184 115 F HN 0.607 nan 8.300 nan 0.000 0.499 116 Y N 0.799 121.192 120.300 0.155 0.000 2.512 116 Y HA 0.564 5.117 4.550 0.005 0.000 0.348 116 Y C -2.684 173.274 175.900 0.097 0.000 0.990 116 Y CA -3.151 55.051 58.100 0.170 0.000 1.033 116 Y CB 0.837 39.419 38.460 0.203 0.000 1.259 116 Y HN 0.227 nan 8.280 nan 0.000 0.461 117 P HA -0.136 nan 4.420 nan 0.000 0.211 117 P C -0.663 176.511 177.300 -0.210 0.000 1.181 117 P CA 1.820 64.865 63.100 -0.091 0.000 0.929 117 P CB 0.316 31.892 31.700 -0.206 0.000 0.789 118 L N -2.375 118.790 121.223 -0.095 0.000 2.565 118 L HA 0.279 4.622 4.340 0.005 0.000 0.261 118 L C -0.900 175.833 176.870 -0.229 0.000 0.932 118 L CA -1.119 53.620 54.840 -0.169 0.000 0.878 118 L CB 2.189 44.075 42.059 -0.288 0.000 1.333 118 L HN -0.235 nan 8.230 nan 0.000 0.409 119 D N 1.869 122.051 120.400 -0.363 0.000 2.419 119 D HA 0.188 4.831 4.640 0.005 0.000 0.236 119 D C 0.285 175.944 176.300 -1.067 0.000 1.165 119 D CA 0.736 53.987 54.000 -1.247 0.000 0.882 119 D CB 0.230 40.593 40.800 -0.727 0.000 1.201 119 D HN 0.376 nan 8.370 nan 0.000 0.443 120 F N -1.946 116.981 119.950 -1.705 0.000 3.057 120 F HA -0.286 4.244 4.527 0.005 0.000 0.287 120 F C 1.287 176.744 175.800 -0.570 0.000 0.834 120 F CA 0.943 58.488 58.000 -0.759 0.000 1.147 120 F CB -2.288 36.425 39.000 -0.478 0.000 1.245 120 F HN 0.416 nan 8.300 nan 0.000 0.509 121 T N -3.962 110.262 114.554 -0.550 0.000 2.664 121 T HA 0.758 5.111 4.350 0.005 0.000 0.232 121 T C 0.798 175.074 174.700 -0.706 0.000 0.958 121 T CA 0.293 61.775 62.100 -1.030 0.000 1.095 121 T CB 0.790 69.183 68.868 -0.792 0.000 1.938 121 T HN -0.125 nan 8.240 nan 0.000 0.536 122 F N -0.772 119.234 119.950 0.094 0.000 2.495 122 F HA 0.408 4.938 4.527 0.005 0.000 0.271 122 F C 2.559 178.413 175.800 0.089 0.000 0.889 122 F CA -0.287 57.767 58.000 0.091 0.000 1.129 122 F CB -0.785 38.251 39.000 0.061 0.000 1.169 122 F HN 0.228 nan 8.300 nan 0.000 0.781 123 V N -0.267 119.803 119.914 0.261 0.000 2.548 123 V HA -0.230 3.893 4.120 0.005 0.000 0.249 123 V C 2.281 178.453 176.094 0.131 0.000 1.055 123 V CA 1.496 63.893 62.300 0.163 0.000 1.065 123 V CB -0.906 31.001 31.823 0.141 0.000 0.681 123 V HN 0.552 nan 8.190 nan 0.000 0.462 124 C N 0.672 120.059 119.300 0.145 0.000 2.393 124 C HA -0.109 4.354 4.460 0.005 0.000 0.276 124 C C 0.797 175.835 174.990 0.079 0.000 1.215 124 C CA 1.680 60.782 59.018 0.140 0.000 1.743 124 C CB -2.143 25.718 27.740 0.201 0.000 2.044 124 C HN 0.502 nan 8.230 nan 0.000 0.464 125 P HA -0.114 nan 4.420 nan 0.000 0.218 125 P C 1.533 178.786 177.300 -0.077 0.000 1.149 125 P CA 2.828 65.890 63.100 -0.062 0.000 0.817 125 P CB -0.540 31.163 31.700 0.005 0.000 0.785 126 T N -2.161 112.394 114.554 0.002 0.000 2.833 126 T HA -0.141 4.212 4.350 0.005 0.000 0.269 126 T C 1.768 176.452 174.700 -0.027 0.000 1.054 126 T CA 1.175 63.267 62.100 -0.012 0.000 1.135 126 T CB -0.831 68.046 68.868 0.015 0.000 0.869 126 T HN 0.206 nan 8.240 nan 0.000 0.466 127 E N 0.780 120.981 120.200 0.002 0.000 2.072 127 E HA 0.051 4.404 4.350 0.005 0.000 0.190 127 E C 2.247 178.920 176.600 0.122 0.000 0.982 127 E CA 1.124 57.535 56.400 0.018 0.000 0.803 127 E CB -0.273 29.446 29.700 0.033 0.000 0.755 127 E HN 0.538 nan 8.360 nan 0.000 0.453 128 I N 1.074 121.700 120.570 0.092 0.000 2.179 128 I HA -0.282 3.891 4.170 0.005 0.000 0.242 128 I C 2.347 178.485 176.117 0.035 0.000 1.088 128 I CA 1.162 62.520 61.300 0.097 0.000 1.357 128 I CB -0.188 37.681 38.000 -0.219 0.000 1.051 128 I HN 0.089 nan 8.210 nan 0.000 0.409 129 I N 0.507 121.040 120.570 -0.061 0.000 2.315 129 I HA -0.249 3.924 4.170 0.005 0.000 0.248 129 I C 2.756 178.854 176.117 -0.030 0.000 1.117 129 I CA 1.172 62.432 61.300 -0.067 0.000 1.404 129 I CB -0.424 37.514 38.000 -0.102 0.000 1.071 129 I HN 0.174 nan 8.210 nan 0.000 0.419 130 A N 0.756 123.545 122.820 -0.052 0.000 1.877 130 A HA -0.200 4.123 4.320 0.005 0.000 0.216 130 A C 2.084 179.587 177.584 -0.135 0.000 1.186 130 A CA 1.579 53.538 52.037 -0.129 0.000 0.620 130 A CB -0.943 17.919 19.000 -0.230 0.000 0.822 130 A HN 0.311 nan 8.150 nan 0.000 0.443 131 F N 0.283 120.215 119.950 -0.030 0.000 2.146 131 F HA 0.016 4.546 4.527 0.005 0.000 0.298 131 F C 2.685 178.511 175.800 0.043 0.000 1.096 131 F CA 1.163 59.164 58.000 0.001 0.000 1.275 131 F CB -0.898 38.061 39.000 -0.068 0.000 1.008 131 F HN 0.277 nan 8.300 nan 0.000 0.480 132 G N -0.407 108.511 108.800 0.196 0.000 2.446 132 G HA2 -0.248 3.715 3.960 0.005 0.000 0.217 132 G HA3 -0.248 3.715 3.960 0.005 0.000 0.217 132 G C 1.235 176.185 174.900 0.083 0.000 1.168 132 G CA 1.246 46.411 45.100 0.107 0.000 0.771 132 G HN 0.224 nan 8.290 nan 0.000 0.551 133 D N 0.048 120.478 120.400 0.049 0.000 2.312 133 D HA 0.018 4.661 4.640 0.005 0.000 0.211 133 D C 2.221 178.553 176.300 0.052 0.000 0.964 133 D CA 0.481 54.499 54.000 0.030 0.000 0.877 133 D CB 0.002 40.800 40.800 -0.004 0.000 0.924 133 D HN 0.293 nan 8.370 nan 0.000 0.515 134 R N -0.019 120.538 120.500 0.096 0.000 2.507 134 R HA 0.160 4.502 4.340 0.005 0.000 0.298 134 R C 1.350 177.807 176.300 0.262 0.000 0.999 134 R CA -0.266 55.912 56.100 0.129 0.000 1.082 134 R CB 0.309 30.667 30.300 0.097 0.000 1.246 134 R HN 0.011 nan 8.270 nan 0.000 0.553 135 L N 1.562 122.938 121.223 0.256 0.000 2.081 135 L HA -0.179 4.164 4.340 0.005 0.000 0.212 135 L C 1.738 178.787 176.870 0.300 0.000 1.080 135 L CA 1.932 56.966 54.840 0.323 0.000 0.754 135 L CB -0.084 42.091 42.059 0.194 0.000 0.893 135 L HN 0.079 nan 8.230 nan 0.000 0.433 136 E N -0.176 120.130 120.200 0.175 0.000 2.268 136 E HA -0.184 4.169 4.350 0.005 0.000 0.195 136 E C 2.017 178.669 176.600 0.087 0.000 0.995 136 E CA 0.777 57.251 56.400 0.123 0.000 0.836 136 E CB -0.122 29.623 29.700 0.074 0.000 0.763 136 E HN 0.661 nan 8.360 nan 0.000 0.491 137 E N -0.559 119.666 120.200 0.043 0.000 2.268 137 E HA -0.114 4.238 4.350 0.005 0.000 0.195 137 E C 1.446 177.900 176.600 -0.243 0.000 0.995 137 E CA 0.630 56.951 56.400 -0.131 0.000 0.836 137 E CB -0.094 29.454 29.700 -0.253 0.000 0.763 137 E HN 0.255 nan 8.360 nan 0.000 0.491 138 F N 0.343 120.354 119.950 0.102 0.000 2.188 138 F HA 0.089 4.618 4.527 0.004 0.000 0.289 138 F C 2.374 178.241 175.800 0.112 0.000 1.082 138 F CA 0.443 58.517 58.000 0.123 0.000 1.282 138 F CB -0.114 38.985 39.000 0.165 0.000 1.060 138 F HN -0.225 nan 8.300 nan 0.000 0.493 139 R N 0.338 121.017 120.500 0.299 0.000 2.152 139 R HA -0.125 4.218 4.340 0.005 0.000 0.232 139 R C 2.196 178.580 176.300 0.141 0.000 1.117 139 R CA 1.496 57.719 56.100 0.206 0.000 0.981 139 R CB -0.711 29.693 30.300 0.174 0.000 0.870 139 R HN 0.350 nan 8.270 nan 0.000 0.451 140 S N 1.012 116.776 115.700 0.106 0.000 2.515 140 S HA -0.034 4.439 4.470 0.005 0.000 0.231 140 S C 1.472 176.110 174.600 0.063 0.000 0.987 140 S CA 0.421 58.662 58.200 0.068 0.000 0.936 140 S CB -0.315 62.908 63.200 0.040 0.000 0.766 140 S HN 0.485 nan 8.310 nan 0.000 0.528 141 I N -1.853 118.763 120.570 0.077 0.000 3.399 141 I HA 0.507 4.680 4.170 0.005 0.000 0.345 141 I C 0.090 176.274 176.117 0.112 0.000 1.512 141 I CA -0.651 60.692 61.300 0.072 0.000 1.047 141 I CB -0.774 37.248 38.000 0.036 0.000 1.552 141 I HN 0.072 nan 8.210 nan 0.000 0.494 142 N N 1.466 120.246 118.700 0.132 0.000 2.721 142 N HA -0.174 4.569 4.740 0.005 0.000 0.249 142 N C -0.902 174.744 175.510 0.228 0.000 1.072 142 N CA 1.414 54.561 53.050 0.161 0.000 0.710 142 N CB -1.010 37.563 38.487 0.144 0.000 0.993 142 N HN 0.694 nan 8.380 nan 0.000 0.547 143 T N 0.541 115.250 114.554 0.259 0.000 2.848 143 T HA 0.416 4.769 4.350 0.005 0.000 0.285 143 T C -0.470 174.409 174.700 0.298 0.000 0.995 143 T CA -0.827 61.469 62.100 0.327 0.000 0.970 143 T CB 1.949 71.065 68.868 0.413 0.000 0.976 143 T HN 0.034 nan 8.240 nan 0.000 0.441 144 E N 1.441 121.787 120.200 0.244 0.000 2.243 144 E HA 0.722 5.074 4.350 0.005 0.000 0.260 144 E C -0.759 175.851 176.600 0.016 0.000 0.985 144 E CA -0.840 55.670 56.400 0.183 0.000 0.858 144 E CB 2.182 32.077 29.700 0.325 0.000 1.210 144 E HN 0.301 nan 8.360 nan 0.000 0.411 145 V N 0.823 120.712 119.914 -0.041 0.000 2.638 145 V HA 0.420 4.543 4.120 0.005 0.000 0.306 145 V C -0.543 175.454 176.094 -0.162 0.000 1.052 145 V CA -0.826 61.377 62.300 -0.160 0.000 0.885 145 V CB 2.088 33.782 31.823 -0.215 0.000 0.999 145 V HN 0.357 nan 8.190 nan 0.000 0.424 146 V N 3.010 122.782 119.914 -0.237 0.000 2.638 146 V HA 0.880 5.003 4.120 0.005 0.000 0.306 146 V C 0.088 175.799 176.094 -0.638 0.000 1.052 146 V CA -0.460 61.669 62.300 -0.286 0.000 0.885 146 V CB 2.022 33.753 31.823 -0.152 0.000 0.999 146 V HN 1.064 nan 8.190 nan 0.000 0.424 147 A N 2.992 125.358 122.820 -0.757 0.000 2.325 147 A HA 0.865 5.188 4.320 0.005 0.000 0.333 147 A C -0.630 176.516 177.584 -0.729 0.000 1.155 147 A CA -0.480 50.873 52.037 -1.141 0.000 0.814 147 A CB 1.560 19.965 19.000 -0.990 0.000 1.206 147 A HN 1.133 nan 8.150 nan 0.000 0.482 148 C N 1.797 120.609 119.300 -0.813 0.000 2.686 148 C HA 0.866 5.329 4.460 0.005 0.000 0.318 148 C C 0.004 174.575 174.990 -0.697 0.000 1.160 148 C CA 0.316 58.915 59.018 -0.699 0.000 1.396 148 C CB 0.628 27.732 27.740 -1.061 0.000 1.924 148 C HN 1.513 nan 8.230 nan 0.000 0.471 149 S N 3.035 118.419 115.700 -0.526 0.000 2.697 149 S HA 0.573 5.046 4.470 0.005 0.000 0.289 149 S C 0.659 175.193 174.600 -0.111 0.000 1.149 149 S CA 0.065 57.987 58.200 -0.464 0.000 0.850 149 S CB 1.021 63.735 63.200 -0.810 0.000 1.151 149 S HN 1.915 nan 8.310 nan 0.000 0.491 150 V N -1.599 118.290 119.914 -0.043 0.000 3.305 150 V HA 0.130 4.253 4.120 0.005 0.000 0.269 150 V C 0.337 176.437 176.094 0.010 0.000 1.157 150 V CA 0.636 62.978 62.300 0.069 0.000 1.157 150 V CB -1.374 30.552 31.823 0.172 0.000 0.772 150 V HN 0.734 nan 8.190 nan 0.000 0.498 151 D N 2.272 122.627 120.400 -0.075 0.000 2.368 151 D HA 0.204 4.847 4.640 0.005 0.000 0.240 151 D C 0.681 176.778 176.300 -0.339 0.000 1.169 151 D CA 0.904 54.810 54.000 -0.157 0.000 0.906 151 D CB 1.477 42.196 40.800 -0.136 0.000 1.187 151 D HN 0.608 nan 8.370 nan 0.000 0.435 152 S N 0.388 115.943 115.700 -0.242 0.000 2.600 152 S HA -0.043 4.429 4.470 0.005 0.000 0.265 152 S C 1.294 175.627 174.600 -0.445 0.000 1.325 152 S CA -0.554 57.508 58.200 -0.231 0.000 1.002 152 S CB 1.423 64.638 63.200 0.025 0.000 0.921 152 S HN 0.493 nan 8.310 nan 0.000 0.554 153 Q N 0.994 120.498 119.800 -0.493 0.000 2.226 153 Q HA -0.148 4.195 4.340 0.005 0.000 0.204 153 Q C 1.434 177.223 176.000 -0.351 0.000 0.975 153 Q CA 1.560 57.027 55.803 -0.560 0.000 0.866 153 Q CB -0.787 27.319 28.738 -1.053 0.000 0.915 153 Q HN 0.787 nan 8.270 nan 0.000 0.440 154 F N 2.210 122.113 119.950 -0.078 0.000 2.146 154 F HA -0.061 4.469 4.527 0.005 0.000 0.298 154 F C 2.565 178.481 175.800 0.194 0.000 1.096 154 F CA 1.609 59.705 58.000 0.159 0.000 1.275 154 F CB -0.833 38.224 39.000 0.094 0.000 1.008 154 F HN 0.027 nan 8.300 nan 0.000 0.480 155 T N -1.495 113.229 114.554 0.283 0.000 2.737 155 T HA -0.174 4.179 4.350 0.005 0.000 0.265 155 T C 1.734 176.664 174.700 0.385 0.000 1.038 155 T CA 1.590 63.871 62.100 0.303 0.000 1.144 155 T CB -0.395 68.582 68.868 0.181 0.000 0.866 155 T HN 0.195 nan 8.240 nan 0.000 0.434 156 H N 0.733 119.945 119.070 0.237 0.000 2.319 156 H HA -0.042 4.517 4.556 0.005 0.000 0.297 156 H C 2.197 177.684 175.328 0.264 0.000 1.097 156 H CA 1.133 57.337 56.048 0.260 0.000 1.285 156 H CB -0.876 28.990 29.762 0.173 0.000 1.368 156 H HN 0.165 nan 8.280 nan 0.000 0.495 157 L N 0.591 122.056 121.223 0.404 0.000 2.027 157 L HA -0.042 4.301 4.340 0.005 0.000 0.206 157 L C 2.502 179.542 176.870 0.284 0.000 1.074 157 L CA 1.861 56.884 54.840 0.304 0.000 0.745 157 L CB -1.065 41.188 42.059 0.322 0.000 0.898 157 L HN 0.220 nan 8.230 nan 0.000 0.433 158 A N -1.325 121.712 122.820 0.361 0.000 1.948 158 A HA -0.298 4.025 4.320 0.005 0.000 0.220 158 A C 2.149 180.021 177.584 0.481 0.000 1.177 158 A CA 1.985 54.266 52.037 0.406 0.000 0.636 158 A CB -1.443 17.835 19.000 0.464 0.000 0.815 158 A HN 0.731 nan 8.150 nan 0.000 0.449 159 W N 0.360 121.731 121.300 0.118 0.000 2.418 159 W HA -0.016 4.647 4.660 0.004 0.000 0.292 159 W C 1.845 178.278 176.519 -0.143 0.000 1.213 159 W CA 0.959 58.122 57.345 -0.304 0.000 1.283 159 W CB -0.487 28.605 29.460 -0.612 0.000 1.119 159 W HN 0.318 nan 8.180 nan 0.000 0.542 160 I N 1.032 121.609 120.570 0.013 0.000 2.226 160 I HA -0.352 3.821 4.170 0.005 0.000 0.245 160 I C 1.542 177.637 176.117 -0.037 0.000 1.100 160 I CA 1.393 62.633 61.300 -0.100 0.000 1.374 160 I CB -0.639 37.342 38.000 -0.031 0.000 1.057 160 I HN -0.113 nan 8.210 nan 0.000 0.413 161 N N 0.363 119.102 118.700 0.065 0.000 2.515 161 N HA 0.002 4.745 4.740 0.005 0.000 0.191 161 N C 0.009 175.581 175.510 0.103 0.000 1.182 161 N CA 0.453 53.551 53.050 0.080 0.000 0.879 161 N CB -0.117 38.439 38.487 0.114 0.000 0.984 161 N HN 0.243 nan 8.380 nan 0.000 0.453 162 T N 2.298 116.918 114.554 0.111 0.000 2.799 162 T HA 0.329 4.682 4.350 0.005 0.000 0.286 162 T C -2.478 172.248 174.700 0.043 0.000 0.973 162 T CA -1.427 60.762 62.100 0.148 0.000 1.035 162 T CB 2.028 71.088 68.868 0.318 0.000 0.932 162 T HN -0.074 nan 8.240 nan 0.000 0.469 163 P HA 0.174 nan 4.420 nan 0.000 0.267 163 P C 0.838 178.137 177.300 -0.002 0.000 1.200 163 P CA -0.273 62.837 63.100 0.015 0.000 0.772 163 P CB 0.670 32.391 31.700 0.035 0.000 0.855 164 R N 2.149 122.627 120.500 -0.037 0.000 2.105 164 R HA -0.158 4.184 4.340 0.005 0.000 0.239 164 R C 1.926 178.229 176.300 0.005 0.000 1.135 164 R CA 1.484 57.557 56.100 -0.046 0.000 0.967 164 R CB -0.289 29.975 30.300 -0.060 0.000 0.861 164 R HN 0.476 nan 8.270 nan 0.000 0.442 165 R N 0.521 121.032 120.500 0.019 0.000 2.237 165 R HA -0.106 4.237 4.340 0.005 0.000 0.219 165 R C 1.421 177.759 176.300 0.065 0.000 1.080 165 R CA 0.921 57.043 56.100 0.037 0.000 0.995 165 R CB 0.042 30.360 30.300 0.030 0.000 0.875 165 R HN 0.377 nan 8.270 nan 0.000 0.462 166 Q N -0.727 119.123 119.800 0.083 0.000 2.220 166 Q HA 0.151 4.494 4.340 0.005 0.000 0.205 166 Q C 0.462 176.569 176.000 0.179 0.000 0.865 166 Q CA 0.316 56.195 55.803 0.128 0.000 0.960 166 Q CB 1.388 30.211 28.738 0.141 0.000 1.097 166 Q HN 0.474 nan 8.270 nan 0.000 0.493 167 G N 0.355 109.243 108.800 0.147 0.000 2.132 167 G HA2 -0.225 3.738 3.960 0.005 0.000 0.234 167 G HA3 -0.225 3.738 3.960 0.005 0.000 0.234 167 G C 0.331 175.365 174.900 0.223 0.000 0.989 167 G CA -0.246 44.969 45.100 0.193 0.000 0.676 167 G HN 0.511 nan 8.290 nan 0.000 0.522 168 G N -1.270 107.569 108.800 0.065 0.000 2.543 168 G HA2 0.629 4.592 3.960 0.005 0.000 0.290 168 G HA3 0.629 4.592 3.960 0.005 0.000 0.290 168 G C 1.087 175.680 174.900 -0.512 0.000 1.310 168 G CA -0.336 44.616 45.100 -0.247 0.000 1.025 168 G HN 0.462 nan 8.290 nan 0.000 0.502 169 L N 0.084 120.862 121.223 -0.742 0.000 2.408 169 L HA 0.277 4.620 4.340 0.005 0.000 0.215 169 L C 1.794 178.471 176.870 -0.322 0.000 1.081 169 L CA 0.653 55.123 54.840 -0.617 0.000 0.840 169 L CB -0.776 40.809 42.059 -0.789 0.000 1.002 169 L HN 0.941 nan 8.230 nan 0.000 0.468 170 G N 0.741 109.398 108.800 -0.238 0.000 2.692 170 G HA2 -0.244 3.719 3.960 0.005 0.000 0.248 170 G HA3 -0.244 3.719 3.960 0.005 0.000 0.248 170 G C -2.542 172.278 174.900 -0.133 0.000 1.340 170 G CA -0.896 44.122 45.100 -0.136 0.000 0.896 170 G HN 0.079 nan 8.290 nan 0.000 0.570 171 P HA 0.466 nan 4.420 nan 0.000 0.265 171 P C -0.239 177.012 177.300 -0.082 0.000 1.193 171 P CA 0.215 63.273 63.100 -0.069 0.000 0.765 171 P CB 0.833 32.507 31.700 -0.043 0.000 0.823 172 I N 2.753 123.276 120.570 -0.078 0.000 2.619 172 I HA 0.308 4.481 4.170 0.005 0.000 0.292 172 I C 0.491 176.582 176.117 -0.043 0.000 1.100 172 I CA -0.657 60.595 61.300 -0.081 0.000 1.043 172 I CB 2.063 39.979 38.000 -0.141 0.000 1.239 172 I HN 0.176 nan 8.210 nan 0.000 0.420 173 R N 5.621 126.110 120.500 -0.019 0.000 2.362 173 R HA 0.430 4.773 4.340 0.005 0.000 0.227 173 R C -0.240 176.069 176.300 0.016 0.000 0.905 173 R CA 0.078 56.182 56.100 0.007 0.000 1.067 173 R CB 0.094 30.411 30.300 0.027 0.000 1.078 173 R HN 0.447 nan 8.270 nan 0.000 0.516 174 I N 2.935 123.499 120.570 -0.009 0.000 2.342 174 I HA 0.207 4.380 4.170 0.005 0.000 0.291 174 I C -2.163 173.920 176.117 -0.057 0.000 1.010 174 I CA -2.504 58.781 61.300 -0.025 0.000 1.308 174 I CB 1.289 39.262 38.000 -0.045 0.000 1.400 174 I HN -0.303 nan 8.210 nan 0.000 0.488 175 P HA 0.069 nan 4.420 nan 0.000 0.265 175 P C -0.890 176.331 177.300 -0.132 0.000 1.193 175 P CA 0.129 63.210 63.100 -0.032 0.000 0.765 175 P CB 0.379 32.107 31.700 0.048 0.000 0.823 176 L N 3.702 124.842 121.223 -0.138 0.000 2.283 176 L HA 0.321 4.664 4.340 0.005 0.000 0.281 176 L C 0.094 176.880 176.870 -0.141 0.000 1.033 176 L CA -1.037 53.636 54.840 -0.279 0.000 0.848 176 L CB 0.856 42.613 42.059 -0.504 0.000 1.226 176 L HN 0.268 nan 8.230 nan 0.000 0.429 177 L N 2.906 124.031 121.223 -0.163 0.000 2.349 177 L HA 0.314 4.656 4.340 0.005 0.000 0.275 177 L C 0.397 177.312 176.870 0.076 0.000 1.115 177 L CA 0.617 55.398 54.840 -0.099 0.000 0.820 177 L CB 1.658 43.516 42.059 -0.335 0.000 1.135 177 L HN 0.537 nan 8.230 nan 0.000 0.445 178 S N 2.654 118.390 115.700 0.060 0.000 2.462 178 S HA 0.369 4.842 4.470 0.005 0.000 0.294 178 S C -0.363 174.208 174.600 -0.049 0.000 1.144 178 S CA -0.592 57.598 58.200 -0.016 0.000 1.088 178 S CB 0.665 63.758 63.200 -0.179 0.000 1.009 178 S HN 0.723 nan 8.310 nan 0.000 0.484 179 D N 4.694 125.077 120.400 -0.027 0.000 3.010 179 D HA 0.279 4.922 4.640 0.005 0.000 0.347 179 D C 1.250 177.578 176.300 0.046 0.000 1.340 179 D CA -0.256 53.755 54.000 0.018 0.000 0.858 179 D CB -0.278 40.566 40.800 0.073 0.000 1.111 179 D HN 0.578 nan 8.370 nan 0.000 0.482 180 L N -0.104 121.103 121.223 -0.028 0.000 2.081 180 L HA -0.190 4.153 4.340 0.005 0.000 0.212 180 L C 2.377 179.118 176.870 -0.215 0.000 1.080 180 L CA 1.909 56.707 54.840 -0.069 0.000 0.754 180 L CB -0.567 41.441 42.059 -0.086 0.000 0.893 180 L HN 0.379 nan 8.230 nan 0.000 0.433 181 T N -5.040 109.409 114.554 -0.175 0.000 3.085 181 T HA -0.115 4.237 4.350 0.005 0.000 0.263 181 T C 0.787 175.305 174.700 -0.304 0.000 1.127 181 T CA 0.860 62.806 62.100 -0.258 0.000 1.103 181 T CB -0.376 68.418 68.868 -0.124 0.000 0.921 181 T HN 0.621 nan 8.240 nan 0.000 0.510 182 H N -1.214 117.766 119.070 -0.151 0.000 3.641 182 H HA -0.207 4.352 4.556 0.005 0.000 0.193 182 H C 1.438 176.639 175.328 -0.212 0.000 1.013 182 H CA 0.547 56.427 56.048 -0.280 0.000 1.212 182 H CB -1.542 27.816 29.762 -0.674 0.000 1.089 182 H HN 0.371 nan 8.280 nan 0.000 0.339 183 Q N 1.405 121.205 119.800 -0.000 0.000 2.084 183 Q HA -0.025 4.318 4.340 0.005 0.000 0.202 183 Q C 2.090 178.144 176.000 0.090 0.000 0.978 183 Q CA 2.164 57.981 55.803 0.023 0.000 0.844 183 Q CB -0.104 28.655 28.738 0.036 0.000 0.898 183 Q HN 0.729 nan 8.270 nan 0.000 0.426 184 I N -0.444 120.208 120.570 0.137 0.000 2.179 184 I HA -0.271 3.901 4.170 0.005 0.000 0.242 184 I C 2.164 178.453 176.117 0.287 0.000 1.088 184 I CA 1.256 62.710 61.300 0.257 0.000 1.357 184 I CB -0.370 37.757 38.000 0.212 0.000 1.051 184 I HN 0.087 nan 8.210 nan 0.000 0.409 185 S N 0.677 116.450 115.700 0.120 0.000 2.368 185 S HA -0.185 4.288 4.470 0.005 0.000 0.225 185 S C 1.960 176.519 174.600 -0.068 0.000 1.030 185 S CA 1.331 59.428 58.200 -0.171 0.000 0.999 185 S CB -0.226 62.914 63.200 -0.099 0.000 0.844 185 S HN 0.375 nan 8.310 nan 0.000 0.459 186 K N 0.884 121.280 120.400 -0.007 0.000 2.097 186 K HA -0.086 4.237 4.320 0.005 0.000 0.206 186 K C 1.580 178.209 176.600 0.049 0.000 1.049 186 K CA 1.370 57.670 56.287 0.021 0.000 0.933 186 K CB -0.205 32.278 32.500 -0.028 0.000 0.717 186 K HN 0.199 nan 8.250 nan 0.000 0.442 187 D N -0.191 120.267 120.400 0.095 0.000 2.178 187 D HA -0.138 4.505 4.640 0.005 0.000 0.201 187 D C 1.185 177.471 176.300 -0.022 0.000 0.980 187 D CA 1.221 55.268 54.000 0.078 0.000 0.842 187 D CB -0.022 40.875 40.800 0.161 0.000 0.948 187 D HN 0.235 nan 8.370 nan 0.000 0.472 188 Y N -0.341 119.934 120.300 -0.041 0.000 2.466 188 Y HA 0.272 4.826 4.550 0.005 0.000 0.272 188 Y C 1.715 177.590 175.900 -0.042 0.000 1.169 188 Y CA 0.279 58.303 58.100 -0.128 0.000 1.285 188 Y CB 0.451 38.758 38.460 -0.254 0.000 1.078 188 Y HN -0.007 nan 8.280 nan 0.000 0.523 189 G N 0.543 109.379 108.800 0.060 0.000 2.198 189 G HA2 -0.293 3.670 3.960 0.005 0.000 0.260 189 G HA3 -0.293 3.670 3.960 0.005 0.000 0.260 189 G C 0.705 175.641 174.900 0.060 0.000 1.025 189 G CA 0.710 45.851 45.100 0.069 0.000 0.769 189 G HN 0.600 nan 8.290 nan 0.000 0.507 190 V N -3.592 116.304 119.914 -0.029 0.000 3.528 190 V HA 0.556 4.679 4.120 0.005 0.000 0.294 190 V C 0.789 176.813 176.094 -0.118 0.000 1.404 190 V CA -0.190 62.054 62.300 -0.093 0.000 1.065 190 V CB -0.312 31.380 31.823 -0.219 0.000 0.904 190 V HN 0.563 nan 8.190 nan 0.000 0.435 191 Y N 2.099 122.282 120.300 -0.195 0.000 2.335 191 Y HA 0.612 5.165 4.550 0.005 0.000 0.331 191 Y C -0.030 175.770 175.900 -0.168 0.000 1.094 191 Y CA -1.133 56.845 58.100 -0.204 0.000 1.253 191 Y CB 0.874 39.223 38.460 -0.184 0.000 1.203 191 Y HN 0.222 nan 8.280 nan 0.000 0.508 192 L N 7.298 127.986 121.223 -0.892 0.000 2.259 192 L HA 0.229 4.572 4.340 0.005 0.000 0.288 192 L C 1.107 177.405 176.870 -0.954 0.000 1.051 192 L CA -0.435 53.976 54.840 -0.715 0.000 0.824 192 L CB 1.018 42.736 42.059 -0.569 0.000 1.206 192 L HN 0.697 nan 8.230 nan 0.000 0.429 193 E N 1.909 121.790 120.200 -0.532 0.000 2.153 193 E HA -0.204 4.148 4.350 0.005 0.000 0.194 193 E C 1.272 177.745 176.600 -0.213 0.000 0.988 193 E CA 1.406 57.647 56.400 -0.264 0.000 0.811 193 E CB 0.152 29.831 29.700 -0.036 0.000 0.746 193 E HN 0.771 nan 8.360 nan 0.000 0.466 194 D N -0.443 119.820 120.400 -0.229 0.000 2.234 194 D HA -0.017 4.626 4.640 0.005 0.000 0.205 194 D C 1.553 177.737 176.300 -0.193 0.000 0.962 194 D CA 0.618 54.523 54.000 -0.158 0.000 0.855 194 D CB -0.203 40.525 40.800 -0.120 0.000 0.951 194 D HN -0.074 nan 8.370 nan 0.000 0.500 195 S N -0.904 114.589 115.700 -0.346 0.000 2.483 195 S HA 0.362 4.835 4.470 0.005 0.000 0.221 195 S C 1.698 176.078 174.600 -0.366 0.000 1.030 195 S CA 0.363 58.322 58.200 -0.401 0.000 0.925 195 S CB 0.666 63.428 63.200 -0.729 0.000 0.795 195 S HN 0.610 nan 8.310 nan 0.000 0.511 196 G N 2.191 110.722 108.800 -0.448 0.000 2.136 196 G HA2 -0.226 3.737 3.960 0.005 0.000 0.242 196 G HA3 -0.226 3.737 3.960 0.005 0.000 0.242 196 G C -0.120 174.688 174.900 -0.153 0.000 0.989 196 G CA 0.637 45.627 45.100 -0.183 0.000 0.682 196 G HN 0.849 nan 8.290 nan 0.000 0.522 197 H N -2.534 116.345 119.070 -0.319 0.000 2.933 197 H HA 0.809 5.368 4.556 0.005 0.000 0.310 197 H C 0.167 175.341 175.328 -0.257 0.000 1.351 197 H CA -0.216 55.717 56.048 -0.192 0.000 1.137 197 H CB 0.347 30.045 29.762 -0.105 0.000 1.853 197 H HN 0.543 nan 8.280 nan 0.000 0.539 198 T N -0.202 114.410 114.554 0.097 0.000 2.874 198 T HA 0.486 4.839 4.350 0.005 0.000 0.281 198 T C 0.436 175.205 174.700 0.115 0.000 0.994 198 T CA -0.581 61.521 62.100 0.003 0.000 1.015 198 T CB 0.619 69.462 68.868 -0.042 0.000 1.028 198 T HN 0.674 nan 8.240 nan 0.000 0.523 199 L N -0.417 120.821 121.223 0.026 0.000 2.600 199 L HA 0.547 4.890 4.340 0.005 0.000 0.221 199 L C 0.677 177.618 176.870 0.117 0.000 1.197 199 L CA -0.973 53.912 54.840 0.076 0.000 0.838 199 L CB -0.340 41.737 42.059 0.030 0.000 1.474 199 L HN 0.594 nan 8.230 nan 0.000 0.514 200 R N 0.178 120.750 120.500 0.120 0.000 2.870 200 R HA 0.469 4.812 4.340 0.005 0.000 0.254 200 R C -0.302 176.072 176.300 0.123 0.000 1.392 200 R CA 0.054 56.247 56.100 0.155 0.000 1.322 200 R CB -0.163 30.213 30.300 0.127 0.000 1.205 200 R HN 0.873 nan 8.270 nan 0.000 0.597 201 G N 2.641 111.550 108.800 0.182 0.000 2.370 201 G HA2 0.443 4.406 3.960 0.005 0.000 0.317 201 G HA3 0.443 4.406 3.960 0.005 0.000 0.317 201 G C -1.046 173.933 174.900 0.132 0.000 1.162 201 G CA -0.523 44.643 45.100 0.109 0.000 0.922 201 G HN 0.392 nan 8.290 nan 0.000 0.454 202 L N 2.178 123.297 121.223 -0.173 0.000 2.346 202 L HA 0.852 5.195 4.340 0.005 0.000 0.276 202 L C -1.431 175.207 176.870 -0.387 0.000 1.006 202 L CA -1.016 53.770 54.840 -0.089 0.000 0.817 202 L CB 1.474 43.514 42.059 -0.031 0.000 1.272 202 L HN 0.404 nan 8.230 nan 0.000 0.421 203 F N 5.135 125.202 119.950 0.194 0.000 2.518 203 F HA 0.507 5.036 4.527 0.004 0.000 0.323 203 F C -0.195 175.727 175.800 0.203 0.000 1.129 203 F CA -0.508 57.643 58.000 0.252 0.000 0.920 203 F CB 1.776 41.035 39.000 0.431 0.000 1.160 203 F HN 0.186 nan 8.300 nan 0.000 0.440 204 I N 5.139 125.877 120.570 0.280 0.000 2.312 204 I HA 0.401 4.574 4.170 0.005 0.000 0.290 204 I C -0.564 175.631 176.117 0.130 0.000 1.008 204 I CA -0.351 61.081 61.300 0.220 0.000 1.226 204 I CB 1.010 39.139 38.000 0.214 0.000 1.371 204 I HN 0.457 nan 8.210 nan 0.000 0.468 205 I N 5.723 126.348 120.570 0.093 0.000 2.433 205 I HA 0.227 4.400 4.170 0.005 0.000 0.292 205 I C -0.195 175.716 176.117 -0.343 0.000 1.001 205 I CA -0.782 60.488 61.300 -0.049 0.000 1.119 205 I CB 1.710 39.730 38.000 0.033 0.000 1.289 205 I HN 0.568 nan 8.210 nan 0.000 0.438 206 D N 4.276 124.335 120.400 -0.569 0.000 2.433 206 D HA 0.001 4.644 4.640 0.005 0.000 0.255 206 D C 0.779 176.736 176.300 -0.571 0.000 1.226 206 D CA -0.436 52.863 54.000 -1.167 0.000 1.015 206 D CB 0.508 40.770 40.800 -0.896 0.000 1.091 206 D HN 0.629 nan 8.370 nan 0.000 0.527 207 D N -0.571 119.571 120.400 -0.431 0.000 2.309 207 D HA -0.196 4.447 4.640 0.005 0.000 0.212 207 D C 0.754 177.009 176.300 -0.075 0.000 0.968 207 D CA 0.814 54.754 54.000 -0.100 0.000 0.882 207 D CB -0.154 40.679 40.800 0.056 0.000 0.918 207 D HN 0.451 nan 8.370 nan 0.000 0.503 208 K N -0.267 120.070 120.400 -0.105 0.000 2.387 208 K HA 0.261 4.584 4.320 0.005 0.000 0.198 208 K C 1.084 177.637 176.600 -0.078 0.000 1.022 208 K CA 0.386 56.631 56.287 -0.069 0.000 1.128 208 K CB 0.651 33.120 32.500 -0.052 0.000 0.853 208 K HN 0.230 nan 8.250 nan 0.000 0.523 209 G N 1.733 110.471 108.800 -0.103 0.000 2.136 209 G HA2 -0.209 3.754 3.960 0.005 0.000 0.242 209 G HA3 -0.209 3.754 3.960 0.005 0.000 0.242 209 G C 0.046 174.900 174.900 -0.076 0.000 0.989 209 G CA -0.297 44.751 45.100 -0.086 0.000 0.682 209 G HN 0.154 nan 8.290 nan 0.000 0.522 210 I N 0.573 121.083 120.570 -0.099 0.000 2.396 210 I HA 0.421 4.594 4.170 0.005 0.000 0.292 210 I C 0.653 176.724 176.117 -0.076 0.000 0.999 210 I CA -1.530 59.726 61.300 -0.073 0.000 1.310 210 I CB 1.260 39.219 38.000 -0.068 0.000 1.404 210 I HN 0.064 nan 8.210 nan 0.000 0.496 211 L N 8.059 129.271 121.223 -0.018 0.000 2.361 211 L HA 0.211 4.554 4.340 0.005 0.000 0.278 211 L C 1.136 177.977 176.870 -0.047 0.000 1.113 211 L CA 0.572 55.429 54.840 0.028 0.000 0.849 211 L CB 0.102 42.229 42.059 0.113 0.000 1.155 211 L HN 0.450 nan 8.230 nan 0.000 0.452 212 R N 2.175 122.585 120.500 -0.149 0.000 2.250 212 R HA 0.312 4.655 4.340 0.005 0.000 0.194 212 R C -0.138 175.969 176.300 -0.321 0.000 0.927 212 R CA 0.231 56.072 56.100 -0.430 0.000 1.052 212 R CB 0.101 29.806 30.300 -0.992 0.000 1.055 212 R HN 0.607 nan 8.270 nan 0.000 0.537 213 Q N 0.413 120.161 119.800 -0.086 0.000 2.320 213 Q HA 0.445 4.788 4.340 0.005 0.000 0.272 213 Q C -1.559 174.488 176.000 0.078 0.000 1.023 213 Q CA -0.382 55.462 55.803 0.069 0.000 0.855 213 Q CB 2.532 31.376 28.738 0.177 0.000 1.367 213 Q HN 0.066 nan 8.270 nan 0.000 0.406 214 I N 2.068 122.658 120.570 0.032 0.000 2.466 214 I HA 0.403 4.576 4.170 0.005 0.000 0.289 214 I C -0.470 175.574 176.117 -0.123 0.000 1.026 214 I CA -0.560 60.655 61.300 -0.141 0.000 1.078 214 I CB 2.386 40.348 38.000 -0.064 0.000 1.249 214 I HN 0.359 nan 8.210 nan 0.000 0.429 215 T N 7.337 121.766 114.554 -0.209 0.000 2.815 215 T HA 0.585 4.938 4.350 0.005 0.000 0.289 215 T C -0.392 174.230 174.700 -0.130 0.000 1.000 215 T CA -0.439 61.599 62.100 -0.103 0.000 0.958 215 T CB 0.969 69.816 68.868 -0.035 0.000 0.944 215 T HN 0.283 nan 8.240 nan 0.000 0.442 216 L N 4.011 125.194 121.223 -0.067 0.000 2.342 216 L HA 0.540 4.883 4.340 0.005 0.000 0.276 216 L C -0.451 176.420 176.870 0.001 0.000 0.997 216 L CA -1.011 53.809 54.840 -0.034 0.000 0.838 216 L CB 1.215 43.262 42.059 -0.020 0.000 1.224 216 L HN 0.438 nan 8.230 nan 0.000 0.416 217 N N 1.404 120.115 118.700 0.019 0.000 2.399 217 N HA 0.231 4.974 4.740 0.005 0.000 0.295 217 N C -0.513 175.022 175.510 0.041 0.000 1.048 217 N CA -0.566 52.502 53.050 0.031 0.000 0.886 217 N CB 1.476 39.986 38.487 0.038 0.000 1.185 217 N HN 0.462 nan 8.380 nan 0.000 0.487 218 D N 0.704 121.125 120.400 0.035 0.000 2.364 218 D HA -0.002 4.641 4.640 0.005 0.000 0.236 218 D C 1.371 177.706 176.300 0.058 0.000 1.221 218 D CA 0.079 54.103 54.000 0.040 0.000 0.891 218 D CB 0.785 41.602 40.800 0.030 0.000 1.190 218 D HN 0.379 nan 8.370 nan 0.000 0.449 219 L N 1.930 123.196 121.223 0.071 0.000 2.079 219 L HA -0.093 4.250 4.340 0.005 0.000 0.210 219 L C -0.535 176.389 176.870 0.090 0.000 1.081 219 L CA 0.823 55.720 54.840 0.095 0.000 0.752 219 L CB -1.484 40.643 42.059 0.113 0.000 0.896 219 L HN 0.513 nan 8.230 nan 0.000 0.433 220 P HA 0.043 nan 4.420 nan 0.000 0.249 220 P C -0.048 177.286 177.300 0.056 0.000 1.229 220 P CA 0.731 63.870 63.100 0.065 0.000 0.788 220 P CB 0.361 32.087 31.700 0.043 0.000 1.072 221 V N 0.262 120.208 119.914 0.054 0.000 2.443 221 V HA 0.539 4.662 4.120 0.005 0.000 0.293 221 V C 0.823 176.943 176.094 0.044 0.000 1.021 221 V CA -0.866 61.459 62.300 0.041 0.000 0.848 221 V CB 1.475 33.315 31.823 0.029 0.000 0.998 221 V HN 0.045 nan 8.190 nan 0.000 0.424 222 G N 4.074 112.897 108.800 0.037 0.000 2.569 222 G HA2 0.429 4.391 3.960 0.005 0.000 0.249 222 G HA3 0.429 4.391 3.960 0.005 0.000 0.249 222 G C 0.010 174.915 174.900 0.009 0.000 1.216 222 G CA -0.377 44.740 45.100 0.029 0.000 0.845 222 G HN 0.667 nan 8.290 nan 0.000 0.568 223 R N -0.697 119.802 120.500 -0.001 0.000 2.571 223 R HA 0.524 4.867 4.340 0.005 0.000 0.259 223 R C 0.131 176.403 176.300 -0.047 0.000 1.226 223 R CA -0.341 55.755 56.100 -0.007 0.000 1.157 223 R CB 0.792 31.095 30.300 0.006 0.000 1.220 223 R HN 0.478 nan 8.270 nan 0.000 0.605 224 S N -0.536 115.141 115.700 -0.040 0.000 2.552 224 S HA 0.192 4.665 4.470 0.005 0.000 0.314 224 S C 0.802 175.329 174.600 -0.123 0.000 1.099 224 S CA -0.849 57.302 58.200 -0.082 0.000 1.070 224 S CB 1.557 64.739 63.200 -0.030 0.000 0.998 224 S HN 0.365 nan 8.310 nan 0.000 0.474 225 V N 4.399 124.132 119.914 -0.302 0.000 2.358 225 V HA -0.078 4.045 4.120 0.005 0.000 0.246 225 V C 2.041 178.111 176.094 -0.039 0.000 1.047 225 V CA 1.868 63.958 62.300 -0.350 0.000 1.035 225 V CB -0.647 30.860 31.823 -0.526 0.000 0.658 225 V HN 0.780 nan 8.190 nan 0.000 0.452 226 D N 0.018 120.379 120.400 -0.065 0.000 2.106 226 D HA -0.221 4.422 4.640 0.005 0.000 0.191 226 D C 2.207 178.520 176.300 0.022 0.000 0.997 226 D CA 1.836 55.816 54.000 -0.032 0.000 0.834 226 D CB -0.163 40.610 40.800 -0.045 0.000 0.956 226 D HN 0.520 nan 8.370 nan 0.000 0.448 227 E N -0.023 120.201 120.200 0.039 0.000 2.106 227 E HA -0.098 4.255 4.350 0.005 0.000 0.192 227 E C 1.873 178.563 176.600 0.150 0.000 0.984 227 E CA 1.387 57.834 56.400 0.078 0.000 0.806 227 E CB -0.303 29.436 29.700 0.066 0.000 0.750 227 E HN 0.125 nan 8.360 nan 0.000 0.458 228 T N 0.954 115.632 114.554 0.207 0.000 2.746 228 T HA -0.109 4.244 4.350 0.005 0.000 0.267 228 T C 1.832 176.768 174.700 0.393 0.000 1.039 228 T CA 1.287 63.594 62.100 0.344 0.000 1.142 228 T CB -0.288 68.883 68.868 0.505 0.000 0.866 228 T HN 0.124 nan 8.240 nan 0.000 0.444 229 L N 0.452 121.859 121.223 0.306 0.000 2.012 229 L HA -0.129 4.214 4.340 0.005 0.000 0.210 229 L C 2.937 179.877 176.870 0.116 0.000 1.073 229 L CA 1.457 56.357 54.840 0.099 0.000 0.748 229 L CB -0.457 41.520 42.059 -0.137 0.000 0.891 229 L HN 0.175 nan 8.230 nan 0.000 0.431 230 R N 0.285 120.856 120.500 0.118 0.000 2.091 230 R HA -0.191 4.152 4.340 0.005 0.000 0.238 230 R C 2.317 178.747 176.300 0.217 0.000 1.136 230 R CA 1.515 57.705 56.100 0.148 0.000 0.959 230 R CB -0.217 30.149 30.300 0.110 0.000 0.856 230 R HN 0.312 nan 8.270 nan 0.000 0.437 231 L N -0.171 121.180 121.223 0.215 0.000 2.056 231 L HA -0.145 4.198 4.340 0.005 0.000 0.207 231 L C 2.455 179.525 176.870 0.333 0.000 1.078 231 L CA 0.804 55.791 54.840 0.245 0.000 0.749 231 L CB -0.347 41.912 42.059 0.332 0.000 0.901 231 L HN 0.049 nan 8.230 nan 0.000 0.433 232 V N -0.303 119.807 119.914 0.327 0.000 2.287 232 V HA -0.348 3.775 4.120 0.005 0.000 0.248 232 V C 2.485 178.634 176.094 0.091 0.000 1.053 232 V CA 1.872 64.311 62.300 0.233 0.000 1.027 232 V CB -0.622 31.352 31.823 0.250 0.000 0.646 232 V HN 0.501 nan 8.190 nan 0.000 0.447 233 Q N -0.294 119.593 119.800 0.145 0.000 2.096 233 Q HA -0.193 4.150 4.340 0.005 0.000 0.204 233 Q C 2.404 178.497 176.000 0.155 0.000 0.982 233 Q CA 1.895 57.817 55.803 0.198 0.000 0.850 233 Q CB -0.435 28.485 28.738 0.304 0.000 0.901 233 Q HN 0.691 nan 8.270 nan 0.000 0.422 234 A N 0.177 123.011 122.820 0.024 0.000 1.898 234 A HA -0.145 4.177 4.320 0.005 0.000 0.216 234 A C 1.747 179.100 177.584 -0.386 0.000 1.181 234 A CA 1.060 52.783 52.037 -0.524 0.000 0.620 234 A CB -0.653 18.030 19.000 -0.527 0.000 0.819 234 A HN 0.287 nan 8.150 nan 0.000 0.442 235 F N 0.287 120.214 119.950 -0.038 0.000 2.134 235 F HA -0.164 4.365 4.527 0.004 0.000 0.299 235 F C 2.732 178.546 175.800 0.023 0.000 1.097 235 F CA 1.730 59.757 58.000 0.045 0.000 1.264 235 F CB -0.605 38.520 39.000 0.208 0.000 1.001 235 F HN 0.290 nan 8.300 nan 0.000 0.479 236 Q N -1.409 118.416 119.800 0.042 0.000 2.084 236 Q HA -0.254 4.089 4.340 0.005 0.000 0.202 236 Q C 2.087 178.134 176.000 0.078 0.000 0.978 236 Q CA 1.835 57.633 55.803 -0.009 0.000 0.844 236 Q CB -0.524 28.147 28.738 -0.112 0.000 0.898 236 Q HN 0.515 nan 8.270 nan 0.000 0.426 237 Y N 1.302 121.584 120.300 -0.031 0.000 2.163 237 Y HA -0.239 4.313 4.550 0.005 0.000 0.288 237 Y C 2.682 178.606 175.900 0.040 0.000 1.136 237 Y CA 1.978 60.095 58.100 0.028 0.000 1.147 237 Y CB -0.316 38.041 38.460 -0.170 0.000 0.987 237 Y HN 0.210 nan 8.280 nan 0.000 0.509 238 T N -2.834 111.769 114.554 0.081 0.000 2.867 238 T HA -0.139 4.213 4.350 0.005 0.000 0.268 238 T C 1.526 176.249 174.700 0.039 0.000 1.057 238 T CA 1.359 63.483 62.100 0.039 0.000 1.136 238 T CB -0.467 68.386 68.868 -0.025 0.000 0.874 238 T HN 0.233 nan 8.240 nan 0.000 0.466 239 D N 1.660 122.107 120.400 0.079 0.000 2.123 239 D HA -0.079 4.564 4.640 0.005 0.000 0.196 239 D C 2.006 178.284 176.300 -0.036 0.000 0.992 239 D CA 1.304 55.348 54.000 0.074 0.000 0.833 239 D CB -0.213 40.676 40.800 0.150 0.000 0.954 239 D HN 0.576 nan 8.370 nan 0.000 0.455 240 K N -0.585 119.730 120.400 -0.141 0.000 2.186 240 K HA -0.042 4.281 4.320 0.005 0.000 0.202 240 K C 0.392 176.677 176.600 -0.525 0.000 1.052 240 K CA 0.611 56.686 56.287 -0.353 0.000 0.965 240 K CB 0.353 32.555 32.500 -0.497 0.000 0.746 240 K HN 0.183 nan 8.250 nan 0.000 0.457 241 H N -1.489 117.425 119.070 -0.260 0.000 2.670 241 H HA 0.210 4.768 4.556 0.005 0.000 0.361 241 H C -0.178 175.084 175.328 -0.111 0.000 1.169 241 H CA -0.440 55.468 56.048 -0.234 0.000 1.198 241 H CB 1.891 31.396 29.762 -0.428 0.000 1.700 241 H HN 0.214 nan 8.280 nan 0.000 0.542 242 G N 1.461 110.301 108.800 0.067 0.000 3.455 242 G HA2 0.220 4.183 3.960 0.005 0.000 0.250 242 G HA3 0.220 4.183 3.960 0.005 0.000 0.250 242 G C -0.121 174.810 174.900 0.052 0.000 1.071 242 G CA -0.096 45.030 45.100 0.043 0.000 1.812 242 G HN 0.523 nan 8.290 nan 0.000 0.643 243 E N -1.026 119.211 120.200 0.061 0.000 2.408 243 E HA 0.532 4.885 4.350 0.005 0.000 0.275 243 E C -0.757 175.843 176.600 -0.001 0.000 0.935 243 E CA -1.011 55.416 56.400 0.045 0.000 0.775 243 E CB 2.734 32.498 29.700 0.106 0.000 1.277 243 E HN 0.136 nan 8.360 nan 0.000 0.455 244 V N -2.183 117.688 119.914 -0.072 0.000 2.919 244 V HA 0.636 4.759 4.120 0.005 0.000 0.316 244 V C -0.578 175.363 176.094 -0.255 0.000 1.077 244 V CA -0.874 61.342 62.300 -0.141 0.000 0.977 244 V CB 1.592 33.353 31.823 -0.104 0.000 1.039 244 V HN 0.835 nan 8.190 nan 0.000 0.441 245 C N 4.272 123.365 119.300 -0.345 0.000 2.239 245 C HA 0.639 5.102 4.460 0.005 0.000 0.325 245 C C -1.728 173.126 174.990 -0.228 0.000 1.231 245 C CA -0.570 58.172 59.018 -0.459 0.000 1.652 245 C CB -0.044 27.221 27.740 -0.791 0.000 2.284 245 C HN 0.860 nan 8.230 nan 0.000 0.499 246 P HA 0.207 nan 4.420 nan 0.000 0.270 246 P C -0.190 177.120 177.300 0.018 0.000 1.227 246 P CA -0.013 63.033 63.100 -0.089 0.000 0.788 246 P CB 0.453 32.096 31.700 -0.095 0.000 0.926 247 A N 1.411 124.250 122.820 0.031 0.000 2.598 247 A HA 0.331 4.654 4.320 0.005 0.000 0.239 247 A C 1.534 179.163 177.584 0.075 0.000 1.032 247 A CA 0.806 52.874 52.037 0.052 0.000 0.760 247 A CB -1.588 17.446 19.000 0.056 0.000 0.946 247 A HN 0.958 nan 8.150 nan 0.000 0.512 248 G N 1.055 109.900 108.800 0.076 0.000 2.155 248 G HA2 -0.311 3.652 3.960 0.005 0.000 0.257 248 G HA3 -0.311 3.652 3.960 0.005 0.000 0.257 248 G C 0.239 175.186 174.900 0.079 0.000 0.983 248 G CA 0.500 45.638 45.100 0.064 0.000 0.676 248 G HN 1.790 nan 8.290 nan 0.000 0.528 249 W N 1.831 123.080 121.300 -0.084 0.000 2.314 249 W HA 0.483 5.147 4.660 0.007 0.000 0.339 249 W C 0.518 176.967 176.519 -0.117 0.000 1.293 249 W CA 0.545 57.819 57.345 -0.119 0.000 1.288 249 W CB 0.449 29.808 29.460 -0.169 0.000 1.186 249 W HN 0.190 nan 8.180 nan 0.000 0.566 250 K N 6.369 126.221 120.400 -0.913 0.000 2.444 250 K HA 0.387 4.710 4.320 0.005 0.000 0.252 250 K C -2.473 172.975 176.600 -1.920 0.000 0.993 250 K CA -2.111 53.507 56.287 -1.115 0.000 0.847 250 K CB 1.490 33.676 32.500 -0.522 0.000 1.340 250 K HN 0.107 nan 8.250 nan 0.000 0.446 251 P HA -0.117 nan 4.420 nan 0.000 0.261 251 P C 0.534 177.466 177.300 -0.614 0.000 1.173 251 P CA 1.381 63.946 63.100 -0.892 0.000 0.760 251 P CB 0.253 31.738 31.700 -0.359 0.000 0.783 252 G N 1.631 110.158 108.800 -0.454 0.000 2.232 252 G HA2 -0.214 3.748 3.960 0.005 0.000 0.226 252 G HA3 -0.214 3.748 3.960 0.005 0.000 0.226 252 G C 0.435 175.166 174.900 -0.281 0.000 0.996 252 G CA -0.036 44.895 45.100 -0.282 0.000 0.626 252 G HN 0.573 nan 8.290 nan 0.000 0.509 253 S N 1.049 116.463 115.700 -0.476 0.000 2.614 253 S HA 0.476 4.949 4.470 0.005 0.000 0.265 253 S C 0.344 174.911 174.600 -0.055 0.000 1.303 253 S CA -0.468 57.550 58.200 -0.303 0.000 1.000 253 S CB 1.190 64.117 63.200 -0.455 0.000 0.935 253 S HN 0.461 nan 8.310 nan 0.000 0.551 254 E N 1.310 121.540 120.200 0.051 0.000 2.383 254 E HA 0.255 4.608 4.350 0.005 0.000 0.264 254 E C 0.201 176.905 176.600 0.174 0.000 1.050 254 E CA -0.071 56.413 56.400 0.140 0.000 0.896 254 E CB 0.612 30.435 29.700 0.205 0.000 0.982 254 E HN 0.694 nan 8.360 nan 0.000 0.424 255 T N -0.876 113.731 114.554 0.088 0.000 2.910 255 T HA 0.701 5.053 4.350 0.005 0.000 0.287 255 T C -0.074 174.534 174.700 -0.154 0.000 1.050 255 T CA -0.854 61.206 62.100 -0.066 0.000 1.011 255 T CB 0.830 69.674 68.868 -0.040 0.000 1.195 255 T HN 0.295 nan 8.240 nan 0.000 0.540 256 I N 0.570 120.989 120.570 -0.252 0.000 2.509 256 I HA 0.429 4.601 4.170 0.005 0.000 0.293 256 I C -0.446 175.618 176.117 -0.088 0.000 1.020 256 I CA -1.248 59.899 61.300 -0.255 0.000 1.088 256 I CB 2.031 39.766 38.000 -0.441 0.000 1.267 256 I HN 0.547 nan 8.210 nan 0.000 0.430 257 I N 7.443 128.000 120.570 -0.021 0.000 2.337 257 I HA 0.183 4.356 4.170 0.005 0.000 0.291 257 I C -1.848 174.286 176.117 0.029 0.000 1.046 257 I CA -1.499 59.812 61.300 0.018 0.000 1.324 257 I CB 0.761 38.785 38.000 0.041 0.000 1.409 257 I HN 0.295 nan 8.210 nan 0.000 0.494 258 P HA 0.091 nan 4.420 nan 0.000 0.230 258 P C -0.907 176.422 177.300 0.047 0.000 1.791 258 P CA 0.200 63.321 63.100 0.036 0.000 1.020 258 P CB 0.134 31.847 31.700 0.021 0.000 1.977 259 D N 2.114 122.552 120.400 0.062 0.000 2.857 259 D HA 0.213 4.855 4.640 0.005 0.000 0.227 259 D C -2.204 174.140 176.300 0.074 0.000 1.192 259 D CA -2.169 51.866 54.000 0.058 0.000 0.857 259 D CB 2.897 43.727 40.800 0.051 0.000 1.645 259 D HN -0.212 nan 8.370 nan 0.000 0.482 260 P HA -0.080 nan 4.420 nan 0.000 0.217 260 P C 0.748 178.091 177.300 0.071 0.000 1.148 260 P CA 1.385 64.521 63.100 0.061 0.000 0.828 260 P CB 0.358 32.081 31.700 0.039 0.000 0.783 261 A N -0.579 122.280 122.820 0.065 0.000 1.871 261 A HA 0.175 4.498 4.320 0.005 0.000 0.211 261 A C 2.453 180.088 177.584 0.084 0.000 1.207 261 A CA 1.338 53.415 52.037 0.066 0.000 0.620 261 A CB -1.630 17.399 19.000 0.049 0.000 0.860 261 A HN 0.226 nan 8.150 nan 0.000 0.450 262 G N 0.982 109.829 108.800 0.078 0.000 2.462 262 G HA2 -0.279 3.684 3.960 0.005 0.000 0.220 262 G HA3 -0.279 3.684 3.960 0.005 0.000 0.220 262 G C 1.557 176.523 174.900 0.109 0.000 1.121 262 G CA 1.298 46.446 45.100 0.080 0.000 0.758 262 G HN 0.748 nan 8.290 nan 0.000 0.559 263 K N 0.387 120.878 120.400 0.152 0.000 2.209 263 K HA 0.046 4.369 4.320 0.005 0.000 0.204 263 K C 2.108 178.912 176.600 0.339 0.000 1.048 263 K CA 0.954 57.388 56.287 0.244 0.000 0.940 263 K CB -0.438 32.291 32.500 0.380 0.000 0.729 263 K HN 0.349 nan 8.250 nan 0.000 0.451 264 L N 1.056 122.444 121.223 0.274 0.000 2.362 264 L HA -0.098 4.245 4.340 0.005 0.000 0.219 264 L C 2.391 179.359 176.870 0.163 0.000 1.134 264 L CA 0.839 55.832 54.840 0.256 0.000 0.807 264 L CB -0.392 41.763 42.059 0.160 0.000 0.927 264 L HN 0.097 nan 8.230 nan 0.000 0.447 265 K N -0.601 119.872 120.400 0.121 0.000 2.097 265 K HA -0.224 4.099 4.320 0.005 0.000 0.206 265 K C 1.830 178.462 176.600 0.054 0.000 1.049 265 K CA 1.519 57.851 56.287 0.075 0.000 0.933 265 K CB -0.699 31.842 32.500 0.067 0.000 0.717 265 K HN 0.508 nan 8.250 nan 0.000 0.442 266 Y N -0.341 119.901 120.300 -0.098 0.000 2.176 266 Y HA -0.026 4.527 4.550 0.005 0.000 0.291 266 Y C 1.880 177.645 175.900 -0.225 0.000 1.122 266 Y CA 1.489 59.447 58.100 -0.237 0.000 1.128 266 Y CB -0.183 38.005 38.460 -0.453 0.000 1.005 266 Y HN 0.086 nan 8.280 nan 0.000 0.509 267 F N 0.480 120.472 119.950 0.070 0.000 2.259 267 F HA -0.071 4.459 4.527 0.004 0.000 0.298 267 F C 2.121 177.872 175.800 -0.080 0.000 1.088 267 F CA 1.682 59.669 58.000 -0.021 0.000 1.358 267 F CB -0.763 38.303 39.000 0.110 0.000 1.040 267 F HN 0.128 nan 8.300 nan 0.000 0.505 268 D N -0.402 120.066 120.400 0.113 0.000 2.264 268 D HA -0.052 4.591 4.640 0.005 0.000 0.208 268 D C 0.207 176.491 176.300 -0.026 0.000 0.966 268 D CA 0.866 54.895 54.000 0.048 0.000 0.864 268 D CB 0.233 41.063 40.800 0.050 0.000 0.933 268 D HN 0.065 nan 8.370 nan 0.000 0.499 269 K N 0.000 120.340 120.400 -0.100 0.000 2.780 269 K HA 0.000 4.323 4.320 0.005 0.000 0.191 269 K CA 0.000 56.184 56.287 -0.172 0.000 0.838 269 K CB 0.000 32.420 32.500 -0.133 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543