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 3dcn_1_A DATA FIRST_RESID 29 DATA SEQUENCE DPQSSTRNEL ETGSSSAcPK VIYIFARAST EPGNMGISAG PIVADALERI DATA SEQUENCE YGANDVWVQG VGGPYLADLA SNFLPDGTSS AAINEARRLF TLANTKcPNA DATA SEQUENCE AIVSGGYSQG TAVMAGSISG LSTTIKNQIK GVVLFGYTKN LQNLGRIPNF DATA SEQUENCE ETSKTEVYcD IADAVcYGTL FILPAHFLYQ TDAAVAAPRF LQARIG 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 29 D HA 0.000 nan 4.640 nan 0.000 0.175 29 D C 0.000 176.293 176.300 -0.012 0.000 2.045 29 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 29 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 30 P HA 0.087 nan 4.420 nan 0.000 0.264 30 P C -0.789 176.501 177.300 -0.016 0.000 1.183 30 P CA -0.150 62.944 63.100 -0.010 0.000 0.763 30 P CB 0.566 32.262 31.700 -0.005 0.000 0.807 31 Q N 1.334 121.121 119.800 -0.022 0.000 2.372 31 Q HA 0.319 4.653 4.340 -0.010 0.000 0.259 31 Q C -0.614 175.370 176.000 -0.027 0.000 0.993 31 Q CA -0.174 55.611 55.803 -0.031 0.000 0.854 31 Q CB 1.346 30.060 28.738 -0.041 0.000 1.231 31 Q HN 0.350 nan 8.270 nan 0.000 0.462 32 S N 0.855 116.541 115.700 -0.024 0.000 2.520 32 S HA 0.142 4.606 4.470 -0.010 0.000 0.324 32 S C 1.063 175.649 174.600 -0.023 0.000 1.069 32 S CA -0.613 57.575 58.200 -0.020 0.000 1.121 32 S CB 0.988 64.181 63.200 -0.012 0.000 0.971 32 S HN 0.604 nan 8.310 nan 0.000 0.463 33 S N 1.563 117.249 115.700 -0.023 0.000 2.515 33 S HA -0.007 4.457 4.470 -0.010 0.000 0.231 33 S C 0.611 175.206 174.600 -0.008 0.000 0.987 33 S CA 0.175 58.365 58.200 -0.017 0.000 0.936 33 S CB -0.233 62.956 63.200 -0.018 0.000 0.766 33 S HN 0.582 nan 8.310 nan 0.000 0.528 34 T N 3.246 117.791 114.554 -0.015 0.000 2.847 34 T HA 0.546 4.889 4.350 -0.010 0.000 0.291 34 T C -0.809 173.878 174.700 -0.023 0.000 0.998 34 T CA -0.730 61.359 62.100 -0.017 0.000 0.967 34 T CB 1.103 69.956 68.868 -0.024 0.000 0.954 34 T HN 0.081 nan 8.240 nan 0.000 0.441 35 R N 3.041 123.526 120.500 -0.025 0.000 2.513 35 R HA 0.450 4.784 4.340 -0.010 0.000 0.301 35 R C -0.414 175.851 176.300 -0.059 0.000 0.968 35 R CA -0.703 55.377 56.100 -0.035 0.000 0.872 35 R CB 1.267 31.556 30.300 -0.018 0.000 1.177 35 R HN 0.486 nan 8.270 nan 0.000 0.444 36 N N 1.544 120.193 118.700 -0.084 0.000 2.451 36 N HA 0.074 4.808 4.740 -0.010 0.000 0.271 36 N C 0.078 175.470 175.510 -0.198 0.000 1.410 36 N CA -0.019 52.960 53.050 -0.119 0.000 0.884 36 N CB 0.989 39.414 38.487 -0.102 0.000 1.332 36 N HN 0.546 nan 8.380 nan 0.000 0.498 37 E N 0.082 120.151 120.200 -0.218 0.000 2.274 37 E HA -0.102 4.242 4.350 -0.010 0.000 0.194 37 E C 1.641 177.769 176.600 -0.786 0.000 0.996 37 E CA 0.568 56.711 56.400 -0.428 0.000 0.840 37 E CB 0.395 29.939 29.700 -0.259 0.000 0.772 37 E HN 0.165 nan 8.360 nan 0.000 0.491 38 L N 1.343 122.340 121.223 -0.377 0.000 2.068 38 L HA -0.086 4.248 4.340 -0.010 0.000 0.204 38 L C 2.152 178.834 176.870 -0.315 0.000 1.076 38 L CA 1.786 56.466 54.840 -0.267 0.000 0.753 38 L CB -0.323 41.748 42.059 0.020 0.000 0.910 38 L HN -0.134 nan 8.230 nan 0.000 0.439 39 E N -0.340 119.724 120.200 -0.227 0.000 2.086 39 E HA -0.236 4.108 4.350 -0.010 0.000 0.200 39 E C 2.018 178.489 176.600 -0.216 0.000 1.012 39 E CA 2.276 58.571 56.400 -0.175 0.000 0.812 39 E CB -0.321 29.296 29.700 -0.137 0.000 0.743 39 E HN 0.705 nan 8.360 nan 0.000 0.453 40 T N -3.179 111.196 114.554 -0.298 0.000 3.044 40 T HA 0.270 4.613 4.350 -0.010 0.000 0.250 40 T C 1.036 175.508 174.700 -0.380 0.000 1.081 40 T CA 0.134 62.071 62.100 -0.272 0.000 1.040 40 T CB 0.024 68.758 68.868 -0.224 0.000 0.962 40 T HN 0.172 nan 8.240 nan 0.000 0.506 41 G N 1.245 109.607 108.800 -0.729 0.000 2.491 41 G HA2 0.378 4.332 3.960 -0.010 0.000 0.238 41 G HA3 0.378 4.332 3.960 -0.010 0.000 0.238 41 G C -0.393 174.360 174.900 -0.246 0.000 1.277 41 G CA -0.419 44.066 45.100 -1.025 0.000 0.851 41 G HN 0.372 nan 8.290 nan 0.000 0.573 42 S N -0.263 115.509 115.700 0.122 0.000 2.457 42 S HA 0.318 4.782 4.470 -0.010 0.000 0.289 42 S C 1.618 176.417 174.600 0.331 0.000 1.163 42 S CA 0.008 58.323 58.200 0.191 0.000 1.078 42 S CB 0.974 64.255 63.200 0.134 0.000 0.987 42 S HN 1.010 nan 8.310 nan 0.000 0.482 43 S N 3.269 119.102 115.700 0.220 0.000 2.584 43 S HA -0.095 4.369 4.470 -0.010 0.000 0.240 43 S C 1.582 176.243 174.600 0.101 0.000 0.975 43 S CA 1.015 59.312 58.200 0.161 0.000 0.949 43 S CB -0.526 62.738 63.200 0.105 0.000 0.761 43 S HN 0.834 nan 8.310 nan 0.000 0.536 44 S N 0.370 116.134 115.700 0.108 0.000 2.524 44 S HA 0.517 4.981 4.470 -0.010 0.000 0.216 44 S C 1.061 175.708 174.600 0.077 0.000 0.987 44 S CA 0.031 58.275 58.200 0.073 0.000 0.909 44 S CB -0.004 63.233 63.200 0.061 0.000 0.781 44 S HN 0.749 nan 8.310 nan 0.000 0.521 45 A N 0.624 123.525 122.820 0.134 0.000 2.705 45 A HA 0.521 4.835 4.320 -0.010 0.000 0.294 45 A C 0.268 177.864 177.584 0.020 0.000 1.039 45 A CA -0.599 51.512 52.037 0.123 0.000 1.005 45 A CB -0.947 18.174 19.000 0.201 0.000 1.192 45 A HN 0.496 nan 8.150 nan 0.000 0.513 46 c N 3.077 121.598 118.600 -0.131 0.000 2.523 46 c HA 0.267 4.830 4.570 -0.010 0.000 0.406 46 c C -1.082 172.705 174.090 -0.505 0.000 1.449 46 c CA -0.298 55.747 56.329 -0.474 0.000 1.588 46 c CB -0.549 41.783 42.510 -0.296 0.000 2.514 46 c HN 0.620 nan 8.230 nan 0.000 0.606 47 P HA 0.186 nan 4.420 nan 0.000 0.278 47 P C 0.426 177.504 177.300 -0.370 0.000 1.266 47 P CA -0.474 62.291 63.100 -0.558 0.000 0.807 47 P CB 0.733 31.963 31.700 -0.783 0.000 1.094 48 K N -0.088 120.162 120.400 -0.249 0.000 2.097 48 K HA 0.020 4.334 4.320 -0.010 0.000 0.205 48 K C -0.016 176.434 176.600 -0.250 0.000 1.050 48 K CA 1.125 57.282 56.287 -0.216 0.000 0.938 48 K CB -0.014 32.374 32.500 -0.185 0.000 0.718 48 K HN 0.263 nan 8.250 nan 0.000 0.442 49 V N 2.093 121.847 119.914 -0.266 0.000 2.588 49 V HA 0.365 4.478 4.120 -0.010 0.000 0.304 49 V C -0.469 175.568 176.094 -0.095 0.000 1.042 49 V CA -0.785 61.390 62.300 -0.208 0.000 0.877 49 V CB 1.845 33.487 31.823 -0.302 0.000 0.996 49 V HN 0.076 nan 8.190 nan 0.000 0.425 50 I N 4.812 125.379 120.570 -0.006 0.000 2.362 50 I HA 0.380 4.543 4.170 -0.010 0.000 0.289 50 I C -1.271 174.969 176.117 0.204 0.000 0.994 50 I CA -0.715 60.654 61.300 0.116 0.000 1.158 50 I CB 1.413 39.477 38.000 0.106 0.000 1.315 50 I HN 0.676 nan 8.210 nan 0.000 0.451 51 Y N 8.438 128.802 120.300 0.107 0.000 2.388 51 Y HA 0.613 5.157 4.550 -0.009 0.000 0.328 51 Y C -0.989 174.975 175.900 0.107 0.000 0.963 51 Y CA -1.136 57.033 58.100 0.115 0.000 1.240 51 Y CB 0.709 39.243 38.460 0.124 0.000 1.118 51 Y HN 0.366 nan 8.280 nan 0.000 0.484 52 I N 7.479 127.967 120.570 -0.137 0.000 2.359 52 I HA 0.367 4.531 4.170 -0.010 0.000 0.294 52 I C -1.165 174.789 176.117 -0.271 0.000 0.987 52 I CA -0.761 60.348 61.300 -0.318 0.000 1.225 52 I CB 1.357 39.072 38.000 -0.476 0.000 1.366 52 I HN 0.605 nan 8.210 nan 0.000 0.466 53 F N 5.616 125.309 119.950 -0.428 0.000 2.561 53 F HA 0.740 5.260 4.527 -0.013 0.000 0.313 53 F C -0.794 174.964 175.800 -0.070 0.000 1.126 53 F CA -0.560 57.307 58.000 -0.222 0.000 0.918 53 F CB 1.568 40.400 39.000 -0.281 0.000 1.199 53 F HN 0.428 nan 8.300 nan 0.000 0.444 54 A N 7.097 129.393 122.820 -0.873 0.000 2.287 54 A HA 0.644 4.958 4.320 -0.010 0.000 0.317 54 A C -0.360 176.785 177.584 -0.733 0.000 1.220 54 A CA -0.863 50.840 52.037 -0.557 0.000 0.835 54 A CB 0.620 19.362 19.000 -0.429 0.000 1.180 54 A HN 0.905 nan 8.150 nan 0.000 0.500 55 R N 2.102 122.567 120.500 -0.059 0.000 2.652 55 R HA 0.707 5.041 4.340 -0.010 0.000 0.271 55 R C 0.218 176.609 176.300 0.151 0.000 1.129 55 R CA 0.082 56.308 56.100 0.210 0.000 1.200 55 R CB 0.549 31.022 30.300 0.288 0.000 1.146 55 R HN 0.621 nan 8.270 nan 0.000 0.581 56 A N 1.044 123.932 122.820 0.113 0.000 2.287 56 A HA 0.307 4.621 4.320 -0.010 0.000 0.273 56 A C -0.215 177.336 177.584 -0.055 0.000 1.091 56 A CA -0.656 51.324 52.037 -0.095 0.000 0.817 56 A CB 0.432 19.127 19.000 -0.509 0.000 1.069 56 A HN 0.786 nan 8.150 nan 0.000 0.492 57 S N 0.861 116.523 115.700 -0.063 0.000 2.593 57 S HA 0.276 4.740 4.470 -0.010 0.000 0.300 57 S C 1.314 175.895 174.600 -0.032 0.000 1.267 57 S CA 1.128 59.291 58.200 -0.062 0.000 1.065 57 S CB -0.132 63.062 63.200 -0.011 0.000 0.807 57 S HN 2.169 nan 8.310 nan 0.000 0.499 58 T N -0.964 113.553 114.554 -0.062 0.000 7.058 58 T HA -0.241 4.102 4.350 -0.010 0.000 0.289 58 T C -0.140 174.540 174.700 -0.034 0.000 2.142 58 T CA 1.122 63.200 62.100 -0.037 0.000 3.531 58 T CB -2.003 66.866 68.868 0.003 0.000 1.423 58 T HN 0.723 nan 8.240 nan 0.000 1.040 59 E N 3.977 124.159 120.200 -0.030 0.000 2.392 59 E HA 0.363 4.707 4.350 -0.010 0.000 0.264 59 E C -2.143 174.436 176.600 -0.035 0.000 1.024 59 E CA -1.371 55.025 56.400 -0.007 0.000 0.903 59 E CB 0.605 30.335 29.700 0.050 0.000 0.963 59 E HN 0.489 nan 8.360 nan 0.000 0.432 60 P HA 0.077 nan 4.420 nan 0.000 0.274 60 P C 0.536 177.821 177.300 -0.024 0.000 1.237 60 P CA 0.150 63.231 63.100 -0.031 0.000 0.793 60 P CB 0.715 32.400 31.700 -0.025 0.000 0.977 61 G N 2.269 111.049 108.800 -0.032 0.000 2.552 61 G HA2 -0.293 3.661 3.960 -0.010 0.000 0.265 61 G HA3 -0.293 3.661 3.960 -0.010 0.000 0.265 61 G C 0.453 175.343 174.900 -0.017 0.000 1.234 61 G CA 0.556 45.643 45.100 -0.022 0.000 0.944 61 G HN 0.791 nan 8.290 nan 0.000 0.568 62 N N -1.207 117.500 118.700 0.012 0.000 2.181 62 N HA 0.206 4.939 4.740 -0.010 0.000 0.207 62 N C 1.645 177.232 175.510 0.129 0.000 1.182 62 N CA 1.120 54.196 53.050 0.044 0.000 0.893 62 N CB 0.287 38.785 38.487 0.018 0.000 1.032 62 N HN 0.472 nan 8.380 nan 0.000 0.513 63 M N -0.156 119.520 119.600 0.128 0.000 2.421 63 M HA 0.313 4.787 4.480 -0.010 0.000 0.258 63 M C 0.892 177.329 176.300 0.230 0.000 1.122 63 M CA 0.641 56.069 55.300 0.213 0.000 1.078 63 M CB -0.207 32.419 32.600 0.044 0.000 1.380 63 M HN 0.259 nan 8.290 nan 0.000 0.499 64 G N 2.805 111.688 108.800 0.139 0.000 2.645 64 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.246 64 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.246 64 G C 0.201 175.101 174.900 0.000 0.000 1.322 64 G CA 0.061 45.219 45.100 0.097 0.000 0.898 64 G HN 0.615 nan 8.290 nan 0.000 0.573 65 I N -2.732 117.809 120.570 -0.048 0.000 4.219 65 I HA 0.499 4.663 4.170 -0.010 0.000 0.329 65 I C 1.010 176.980 176.117 -0.246 0.000 1.427 65 I CA 0.670 61.898 61.300 -0.119 0.000 1.151 65 I CB 0.347 38.296 38.000 -0.085 0.000 1.369 65 I HN 0.816 nan 8.210 nan 0.000 0.521 66 S N 1.202 116.687 115.700 -0.359 0.000 3.609 66 S HA 0.569 5.033 4.470 -0.010 0.000 0.182 66 S C 1.861 176.083 174.600 -0.631 0.000 0.942 66 S CA 0.433 58.165 58.200 -0.781 0.000 1.310 66 S CB -0.230 62.068 63.200 -1.505 0.000 1.020 66 S HN 0.175 nan 8.310 nan 0.000 0.841 67 A N 1.716 124.153 122.820 -0.638 0.000 1.908 67 A HA 0.164 4.478 4.320 -0.010 0.000 0.218 67 A C 2.253 179.466 177.584 -0.619 0.000 1.181 67 A CA 2.188 53.919 52.037 -0.510 0.000 0.627 67 A CB -2.022 16.612 19.000 -0.611 0.000 0.818 67 A HN 0.936 nan 8.150 nan 0.000 0.445 68 G N 0.306 108.500 108.800 -1.010 0.000 2.628 68 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.217 68 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.217 68 G C -0.273 174.308 174.900 -0.531 0.000 1.240 68 G CA 1.471 45.625 45.100 -1.576 0.000 0.792 68 G HN 0.521 nan 8.290 nan 0.000 0.593 69 P HA 0.067 nan 4.420 nan 0.000 0.221 69 P C 1.888 179.112 177.300 -0.127 0.000 1.150 69 P CA 0.520 63.532 63.100 -0.147 0.000 0.800 69 P CB -0.010 31.616 31.700 -0.123 0.000 0.787 70 I N -1.068 119.392 120.570 -0.183 0.000 2.179 70 I HA -0.214 3.950 4.170 -0.010 0.000 0.242 70 I C 2.140 178.185 176.117 -0.121 0.000 1.088 70 I CA 1.404 62.622 61.300 -0.137 0.000 1.357 70 I CB -0.781 37.134 38.000 -0.143 0.000 1.051 70 I HN -0.177 nan 8.210 nan 0.000 0.409 71 V N 1.027 120.847 119.914 -0.157 0.000 2.343 71 V HA -0.297 3.817 4.120 -0.010 0.000 0.247 71 V C 2.724 178.680 176.094 -0.231 0.000 1.051 71 V CA 1.906 64.105 62.300 -0.169 0.000 1.036 71 V CB -1.124 30.624 31.823 -0.126 0.000 0.654 71 V HN 0.497 nan 8.190 nan 0.000 0.451 72 A N 0.280 123.059 122.820 -0.069 0.000 1.873 72 A HA -0.295 4.019 4.320 -0.010 0.000 0.218 72 A C 2.020 179.614 177.584 0.017 0.000 1.193 72 A CA 2.272 54.359 52.037 0.084 0.000 0.629 72 A CB -0.756 18.365 19.000 0.202 0.000 0.826 72 A HN 0.549 nan 8.150 nan 0.000 0.447 73 D N 0.003 120.398 120.400 -0.007 0.000 2.104 73 D HA -0.081 4.553 4.640 -0.010 0.000 0.194 73 D C 2.270 178.562 176.300 -0.013 0.000 0.994 73 D CA 1.661 55.657 54.000 -0.006 0.000 0.830 73 D CB -0.625 40.163 40.800 -0.020 0.000 0.959 73 D HN 0.436 nan 8.370 nan 0.000 0.452 74 A N 0.807 123.605 122.820 -0.036 0.000 1.908 74 A HA -0.147 4.167 4.320 -0.010 0.000 0.218 74 A C 2.442 180.016 177.584 -0.018 0.000 1.181 74 A CA 1.084 53.102 52.037 -0.032 0.000 0.627 74 A CB -0.828 18.149 19.000 -0.038 0.000 0.818 74 A HN 0.210 nan 8.150 nan 0.000 0.445 75 L N -0.964 120.249 121.223 -0.016 0.000 2.056 75 L HA -0.155 4.179 4.340 -0.010 0.000 0.207 75 L C 2.509 179.469 176.870 0.149 0.000 1.078 75 L CA 1.412 56.299 54.840 0.080 0.000 0.749 75 L CB -0.561 41.508 42.059 0.017 0.000 0.901 75 L HN 0.448 nan 8.230 nan 0.000 0.433 76 E N 0.178 120.434 120.200 0.094 0.000 2.268 76 E HA -0.215 4.129 4.350 -0.010 0.000 0.195 76 E C 2.079 178.720 176.600 0.069 0.000 0.995 76 E CA 0.770 57.233 56.400 0.106 0.000 0.836 76 E CB 0.082 29.835 29.700 0.088 0.000 0.763 76 E HN 0.473 nan 8.360 nan 0.000 0.491 77 R N 0.297 120.812 120.500 0.026 0.000 2.290 77 R HA 0.103 4.437 4.340 -0.010 0.000 0.197 77 R C 1.774 178.037 176.300 -0.062 0.000 0.913 77 R CA 0.304 56.398 56.100 -0.009 0.000 1.040 77 R CB -0.005 30.285 30.300 -0.015 0.000 0.992 77 R HN 0.078 nan 8.270 nan 0.000 0.500 78 I N -0.174 120.330 120.570 -0.111 0.000 2.333 78 I HA -0.098 4.066 4.170 -0.010 0.000 0.246 78 I C 0.944 176.805 176.117 -0.428 0.000 1.106 78 I CA 1.066 62.163 61.300 -0.338 0.000 1.411 78 I CB 0.178 37.865 38.000 -0.520 0.000 1.082 78 I HN 0.161 nan 8.210 nan 0.000 0.420 79 Y N 0.312 120.613 120.300 0.002 0.000 2.527 79 Y HA 0.467 5.010 4.550 -0.011 0.000 0.247 79 Y C 0.929 176.835 175.900 0.010 0.000 1.138 79 Y CA -0.077 58.025 58.100 0.004 0.000 1.228 79 Y CB 0.641 39.103 38.460 0.003 0.000 1.252 79 Y HN 0.086 nan 8.280 nan 0.000 0.531 80 G N 0.932 109.812 108.800 0.133 0.000 2.999 80 G HA2 -0.005 3.949 3.960 -0.010 0.000 0.686 80 G HA3 -0.005 3.949 3.960 -0.010 0.000 0.686 80 G C 0.738 175.706 174.900 0.114 0.000 1.057 80 G CA -0.352 44.808 45.100 0.099 0.000 0.784 80 G HN 0.517 nan 8.290 nan 0.000 0.575 81 A N 2.197 125.074 122.820 0.094 0.000 2.032 81 A HA -0.158 4.156 4.320 -0.010 0.000 0.221 81 A C 2.375 180.035 177.584 0.125 0.000 1.165 81 A CA 2.288 54.389 52.037 0.106 0.000 0.645 81 A CB -0.396 18.653 19.000 0.083 0.000 0.807 81 A HN 1.629 nan 8.150 nan 0.000 0.453 82 N N -0.399 118.364 118.700 0.106 0.000 2.244 82 N HA -0.136 4.597 4.740 -0.010 0.000 0.183 82 N C 0.517 176.085 175.510 0.097 0.000 1.016 82 N CA 1.594 54.710 53.050 0.111 0.000 0.866 82 N CB -0.448 38.087 38.487 0.081 0.000 0.980 82 N HN 0.331 nan 8.380 nan 0.000 0.430 83 D N -0.005 120.439 120.400 0.072 0.000 2.388 83 D HA 0.239 4.873 4.640 -0.010 0.000 0.221 83 D C -0.990 175.297 176.300 -0.022 0.000 1.133 83 D CA -0.122 53.883 54.000 0.009 0.000 0.831 83 D CB 0.414 41.238 40.800 0.040 0.000 0.962 83 D HN -0.034 nan 8.370 nan 0.000 0.502 84 V N 1.149 121.101 119.914 0.062 0.000 2.623 84 V HA 0.321 4.435 4.120 -0.010 0.000 0.304 84 V C -0.857 175.399 176.094 0.269 0.000 1.054 84 V CA -1.031 61.328 62.300 0.099 0.000 0.882 84 V CB 1.800 33.709 31.823 0.144 0.000 1.002 84 V HN 0.013 nan 8.190 nan 0.000 0.424 85 W N 3.673 125.004 121.300 0.050 0.000 2.361 85 W HA 0.665 5.320 4.660 -0.009 0.000 0.309 85 W C -0.347 176.213 176.519 0.069 0.000 1.122 85 W CA -1.132 56.238 57.345 0.043 0.000 1.208 85 W CB 1.569 31.038 29.460 0.015 0.000 1.246 85 W HN 0.283 nan 8.180 nan 0.000 0.490 86 V N 4.180 124.242 119.914 0.247 0.000 2.370 86 V HA 0.300 4.414 4.120 -0.010 0.000 0.283 86 V C -0.304 175.795 176.094 0.007 0.000 1.023 86 V CA -0.812 61.576 62.300 0.147 0.000 0.857 86 V CB 1.222 33.153 31.823 0.178 0.000 0.985 86 V HN 0.365 nan 8.190 nan 0.000 0.443 87 Q N 3.404 123.149 119.800 -0.093 0.000 2.292 87 Q HA 0.658 4.992 4.340 -0.010 0.000 0.270 87 Q C -0.150 175.764 176.000 -0.143 0.000 1.024 87 Q CA -0.089 55.647 55.803 -0.112 0.000 0.768 87 Q CB 1.945 30.620 28.738 -0.104 0.000 1.250 87 Q HN 0.880 nan 8.270 nan 0.000 0.447 88 G N 1.434 110.190 108.800 -0.073 0.000 2.507 88 G HA2 0.450 4.404 3.960 -0.010 0.000 0.271 88 G HA3 0.450 4.404 3.960 -0.010 0.000 0.271 88 G C -0.870 174.006 174.900 -0.041 0.000 1.189 88 G CA -0.531 44.559 45.100 -0.017 0.000 0.859 88 G HN 0.507 nan 8.290 nan 0.000 0.542 89 V N 2.266 122.173 119.914 -0.011 0.000 2.322 89 V HA 0.491 4.604 4.120 -0.010 0.000 0.258 89 V C 1.065 177.226 176.094 0.111 0.000 1.074 89 V CA 0.467 62.767 62.300 0.000 0.000 0.909 89 V CB 0.087 31.879 31.823 -0.052 0.000 1.090 89 V HN 0.949 nan 8.190 nan 0.000 0.486 90 G N 2.626 111.455 108.800 0.048 0.000 3.310 90 G HA2 0.687 4.640 3.960 -0.010 0.000 0.176 90 G HA3 0.687 4.640 3.960 -0.010 0.000 0.176 90 G C 0.761 175.683 174.900 0.035 0.000 1.307 90 G CA 0.279 45.400 45.100 0.035 0.000 0.935 90 G HN 1.105 nan 8.290 nan 0.000 0.628 91 G N 0.636 109.437 108.800 0.002 0.000 2.660 91 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.321 91 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.321 91 G C -0.564 174.342 174.900 0.010 0.000 1.246 91 G CA 1.212 46.311 45.100 -0.001 0.000 1.000 91 G HN 0.728 nan 8.290 nan 0.000 0.550 92 P HA 0.086 nan 4.420 nan 0.000 0.229 92 P C 0.543 177.895 177.300 0.088 0.000 1.160 92 P CA 0.774 63.895 63.100 0.035 0.000 0.777 92 P CB 0.022 31.738 31.700 0.027 0.000 0.814 93 Y N 1.840 122.111 120.300 -0.048 0.000 2.683 93 Y HA 0.062 4.613 4.550 0.001 0.000 0.355 93 Y C 1.111 176.980 175.900 -0.052 0.000 1.199 93 Y CA -0.674 57.391 58.100 -0.057 0.000 1.654 93 Y CB -0.863 37.555 38.460 -0.070 0.000 1.361 93 Y HN -0.148 nan 8.280 nan 0.000 0.493 94 L N 5.390 126.508 121.223 -0.176 0.000 2.492 94 L HA 0.129 4.463 4.340 -0.010 0.000 0.223 94 L C 1.585 178.200 176.870 -0.425 0.000 1.132 94 L CA 0.527 55.218 54.840 -0.249 0.000 0.850 94 L CB -0.571 41.420 42.059 -0.114 0.000 0.966 94 L HN 0.793 nan 8.230 nan 0.000 0.454 95 A N 1.391 123.766 122.820 -0.741 0.000 2.687 95 A HA -0.233 4.081 4.320 -0.010 0.000 0.299 95 A C 0.179 177.618 177.584 -0.243 0.000 1.497 95 A CA 0.896 52.569 52.037 -0.606 0.000 0.751 95 A CB -2.381 16.205 19.000 -0.689 0.000 1.048 95 A HN 0.672 nan 8.150 nan 0.000 0.464 96 D N -1.506 118.801 120.400 -0.156 0.000 2.348 96 D HA 0.468 5.102 4.640 -0.010 0.000 0.249 96 D C 0.987 177.230 176.300 -0.095 0.000 1.110 96 D CA -0.354 53.592 54.000 -0.091 0.000 0.967 96 D CB 0.435 41.203 40.800 -0.054 0.000 1.139 96 D HN 0.408 nan 8.370 nan 0.000 0.466 97 L N 1.437 122.636 121.223 -0.040 0.000 2.027 97 L HA 0.000 4.334 4.340 -0.010 0.000 0.206 97 L C 2.178 179.008 176.870 -0.066 0.000 1.074 97 L CA 2.180 57.002 54.840 -0.030 0.000 0.745 97 L CB -1.005 41.125 42.059 0.119 0.000 0.898 97 L HN 0.636 nan 8.230 nan 0.000 0.433 98 A N -1.177 121.677 122.820 0.057 0.000 1.948 98 A HA -0.234 4.080 4.320 -0.010 0.000 0.220 98 A C 2.349 179.957 177.584 0.041 0.000 1.177 98 A CA 2.118 54.250 52.037 0.158 0.000 0.636 98 A CB -1.037 18.040 19.000 0.128 0.000 0.815 98 A HN 0.564 nan 8.150 nan 0.000 0.449 99 S N 0.641 116.296 115.700 -0.076 0.000 2.442 99 S HA -0.142 4.322 4.470 -0.010 0.000 0.236 99 S C 1.690 176.146 174.600 -0.240 0.000 1.007 99 S CA 0.976 59.113 58.200 -0.105 0.000 0.965 99 S CB -0.497 62.666 63.200 -0.063 0.000 0.773 99 S HN 0.671 nan 8.310 nan 0.000 0.504 100 N N 0.947 119.328 118.700 -0.532 0.000 2.272 100 N HA -0.076 4.658 4.740 -0.010 0.000 0.185 100 N C 0.923 176.075 175.510 -0.598 0.000 1.014 100 N CA 1.129 53.684 53.050 -0.824 0.000 0.870 100 N CB -0.285 37.153 38.487 -1.747 0.000 0.975 100 N HN 0.429 nan 8.380 nan 0.000 0.433 101 F N 1.057 120.944 119.950 -0.105 0.000 2.664 101 F HA 0.216 4.734 4.527 -0.015 0.000 0.296 101 F C 1.239 177.023 175.800 -0.026 0.000 1.125 101 F CA -0.210 57.773 58.000 -0.028 0.000 1.444 101 F CB -0.471 38.533 39.000 0.006 0.000 1.114 101 F HN -0.158 nan 8.300 nan 0.000 0.576 102 L N 1.406 122.679 121.223 0.083 0.000 2.483 102 L HA -0.012 4.321 4.340 -0.010 0.000 0.275 102 L C -0.917 175.964 176.870 0.019 0.000 1.220 102 L CA -1.356 53.510 54.840 0.044 0.000 0.833 102 L CB -0.122 41.943 42.059 0.010 0.000 1.102 102 L HN -0.129 nan 8.230 nan 0.000 0.490 103 P HA -0.189 nan 4.420 nan 0.000 0.216 103 P C 0.603 177.897 177.300 -0.010 0.000 1.154 103 P CA 1.320 64.426 63.100 0.009 0.000 0.865 103 P CB 0.137 31.841 31.700 0.007 0.000 0.789 104 D N -2.353 118.035 120.400 -0.021 0.000 2.347 104 D HA 0.062 4.696 4.640 -0.010 0.000 0.215 104 D C 1.594 177.861 176.300 -0.056 0.000 0.976 104 D CA 1.282 55.262 54.000 -0.034 0.000 0.884 104 D CB -0.473 40.306 40.800 -0.036 0.000 0.915 104 D HN 0.194 nan 8.370 nan 0.000 0.526 105 G N 0.135 108.891 108.800 -0.074 0.000 2.159 105 G HA2 -0.245 3.709 3.960 -0.010 0.000 0.256 105 G HA3 -0.245 3.709 3.960 -0.010 0.000 0.256 105 G C 0.564 175.361 174.900 -0.173 0.000 0.977 105 G CA 0.794 45.814 45.100 -0.132 0.000 0.652 105 G HN 0.589 nan 8.290 nan 0.000 0.531 106 T N -1.419 113.060 114.554 -0.125 0.000 2.658 106 T HA 0.614 4.957 4.350 -0.010 0.000 0.305 106 T C 0.090 174.749 174.700 -0.069 0.000 1.551 106 T CA 1.049 63.082 62.100 -0.112 0.000 0.985 106 T CB 0.707 69.485 68.868 -0.150 0.000 1.731 106 T HN 1.539 nan 8.240 nan 0.000 0.486 107 S N 0.757 116.434 115.700 -0.038 0.000 2.610 107 S HA 0.406 4.869 4.470 -0.010 0.000 0.273 107 S C 1.712 176.294 174.600 -0.031 0.000 1.274 107 S CA 0.342 58.532 58.200 -0.017 0.000 1.023 107 S CB 1.190 64.401 63.200 0.018 0.000 0.962 107 S HN 1.184 nan 8.310 nan 0.000 0.523 108 S N 2.270 117.958 115.700 -0.021 0.000 2.383 108 S HA -0.134 4.330 4.470 -0.010 0.000 0.229 108 S C 2.025 176.614 174.600 -0.019 0.000 1.030 108 S CA 0.826 59.013 58.200 -0.022 0.000 1.002 108 S CB -1.287 61.906 63.200 -0.013 0.000 0.829 108 S HN 1.147 nan 8.310 nan 0.000 0.467 109 A N 2.360 125.177 122.820 -0.005 0.000 1.883 109 A HA 0.221 4.535 4.320 -0.010 0.000 0.217 109 A C 2.586 180.172 177.584 0.004 0.000 1.186 109 A CA 1.980 54.020 52.037 0.005 0.000 0.624 109 A CB -1.563 17.448 19.000 0.018 0.000 0.822 109 A HN 0.893 nan 8.150 nan 0.000 0.444 110 A N -0.131 122.692 122.820 0.004 0.000 1.877 110 A HA -0.088 4.226 4.320 -0.010 0.000 0.216 110 A C 2.137 179.643 177.584 -0.130 0.000 1.186 110 A CA 1.536 53.545 52.037 -0.047 0.000 0.620 110 A CB -0.651 18.275 19.000 -0.124 0.000 0.822 110 A HN 0.491 nan 8.150 nan 0.000 0.443 111 I N 0.279 120.780 120.570 -0.116 0.000 2.163 111 I HA -0.310 3.854 4.170 -0.010 0.000 0.243 111 I C 2.083 178.173 176.117 -0.046 0.000 1.085 111 I CA 1.417 62.661 61.300 -0.094 0.000 1.347 111 I CB -0.450 37.506 38.000 -0.074 0.000 1.044 111 I HN 0.325 nan 8.210 nan 0.000 0.408 112 N N 0.395 119.077 118.700 -0.030 0.000 2.223 112 N HA -0.219 4.515 4.740 -0.010 0.000 0.185 112 N C 1.785 177.291 175.510 -0.006 0.000 1.016 112 N CA 1.187 54.231 53.050 -0.010 0.000 0.863 112 N CB -0.296 38.186 38.487 -0.007 0.000 0.983 112 N HN 0.391 nan 8.380 nan 0.000 0.429 113 E N 1.202 121.393 120.200 -0.016 0.000 2.047 113 E HA 0.013 4.357 4.350 -0.010 0.000 0.191 113 E C 1.811 178.390 176.600 -0.034 0.000 0.987 113 E CA 1.297 57.686 56.400 -0.018 0.000 0.799 113 E CB -0.347 29.350 29.700 -0.005 0.000 0.752 113 E HN 0.261 nan 8.360 nan 0.000 0.449 114 A N 1.072 123.864 122.820 -0.047 0.000 1.902 114 A HA -0.196 4.118 4.320 -0.010 0.000 0.217 114 A C 2.230 179.882 177.584 0.114 0.000 1.181 114 A CA 1.690 53.705 52.037 -0.037 0.000 0.623 114 A CB -0.547 18.437 19.000 -0.027 0.000 0.818 114 A HN 0.219 nan 8.150 nan 0.000 0.443 115 R N -0.936 119.637 120.500 0.121 0.000 2.103 115 R HA -0.185 4.149 4.340 -0.010 0.000 0.242 115 R C 2.506 178.878 176.300 0.120 0.000 1.142 115 R CA 1.694 57.884 56.100 0.150 0.000 0.960 115 R CB -0.409 29.928 30.300 0.060 0.000 0.858 115 R HN 0.593 nan 8.270 nan 0.000 0.439 116 R N 1.094 121.623 120.500 0.049 0.000 2.096 116 R HA -0.107 4.227 4.340 -0.010 0.000 0.235 116 R C 2.203 178.508 176.300 0.008 0.000 1.127 116 R CA 1.207 57.321 56.100 0.024 0.000 0.968 116 R CB -0.126 30.176 30.300 0.003 0.000 0.861 116 R HN 0.199 nan 8.270 nan 0.000 0.440 117 L N -0.539 120.657 121.223 -0.046 0.000 2.095 117 L HA -0.069 4.265 4.340 -0.010 0.000 0.204 117 L C 2.114 178.905 176.870 -0.132 0.000 1.080 117 L CA 0.777 55.540 54.840 -0.128 0.000 0.759 117 L CB -0.415 41.501 42.059 -0.238 0.000 0.914 117 L HN 0.093 nan 8.230 nan 0.000 0.439 118 F N 0.490 120.432 119.950 -0.013 0.000 2.095 118 F HA -0.245 4.276 4.527 -0.010 0.000 0.298 118 F C 2.700 178.505 175.800 0.009 0.000 1.104 118 F CA 1.849 59.845 58.000 -0.007 0.000 1.232 118 F CB -1.251 37.729 39.000 -0.032 0.000 0.987 118 F HN -0.003 nan 8.300 nan 0.000 0.475 119 T N 0.486 115.152 114.554 0.187 0.000 2.720 119 T HA -0.205 4.138 4.350 -0.010 0.000 0.268 119 T C 1.987 176.737 174.700 0.084 0.000 1.037 119 T CA 1.332 63.499 62.100 0.111 0.000 1.144 119 T CB -0.623 68.291 68.868 0.078 0.000 0.864 119 T HN 0.098 nan 8.240 nan 0.000 0.444 120 L N 1.403 122.664 121.223 0.064 0.000 2.083 120 L HA 0.096 4.430 4.340 -0.010 0.000 0.209 120 L C 2.572 179.494 176.870 0.088 0.000 1.083 120 L CA 1.687 56.561 54.840 0.056 0.000 0.752 120 L CB -1.074 41.000 42.059 0.026 0.000 0.899 120 L HN 0.225 nan 8.230 nan 0.000 0.433 121 A N -0.453 122.424 122.820 0.095 0.000 1.877 121 A HA -0.271 4.043 4.320 -0.010 0.000 0.216 121 A C 2.297 179.945 177.584 0.106 0.000 1.186 121 A CA 1.894 54.005 52.037 0.124 0.000 0.620 121 A CB -0.977 18.092 19.000 0.116 0.000 0.822 121 A HN 0.678 nan 8.150 nan 0.000 0.443 122 N N -0.828 117.934 118.700 0.104 0.000 2.188 122 N HA -0.131 4.603 4.740 -0.010 0.000 0.184 122 N C 1.641 177.188 175.510 0.062 0.000 1.018 122 N CA 1.912 55.010 53.050 0.080 0.000 0.858 122 N CB -0.176 38.360 38.487 0.082 0.000 0.989 122 N HN 0.400 nan 8.380 nan 0.000 0.426 123 T N 1.092 115.685 114.554 0.066 0.000 2.674 123 T HA -0.119 4.225 4.350 -0.010 0.000 0.265 123 T C 1.912 176.649 174.700 0.062 0.000 1.039 123 T CA 1.225 63.359 62.100 0.056 0.000 1.150 123 T CB -0.133 68.767 68.868 0.054 0.000 0.864 123 T HN 0.307 nan 8.240 nan 0.000 0.427 124 K N -0.207 120.245 120.400 0.088 0.000 2.025 124 K HA -0.005 4.309 4.320 -0.010 0.000 0.207 124 K C 0.122 176.772 176.600 0.083 0.000 1.049 124 K CA 0.990 57.347 56.287 0.117 0.000 0.933 124 K CB 0.099 32.722 32.500 0.205 0.000 0.714 124 K HN 0.296 nan 8.250 nan 0.000 0.438 125 c N 1.499 120.130 118.600 0.052 0.000 3.445 125 c HA 0.320 4.884 4.570 -0.010 0.000 0.213 125 c C -2.114 171.966 174.090 -0.017 0.000 1.319 125 c CA -1.287 55.027 56.329 -0.024 0.000 1.402 125 c CB 0.925 43.349 42.510 -0.143 0.000 1.819 125 c HN 0.337 nan 8.230 nan 0.000 0.491 126 P HA -0.061 nan 4.420 nan 0.000 0.225 126 P C 0.931 178.226 177.300 -0.008 0.000 1.148 126 P CA 1.456 64.560 63.100 0.007 0.000 0.779 126 P CB 0.162 31.868 31.700 0.011 0.000 0.780 127 N N -0.846 117.836 118.700 -0.030 0.000 2.280 127 N HA 0.124 4.858 4.740 -0.010 0.000 0.192 127 N C 0.664 176.140 175.510 -0.058 0.000 1.109 127 N CA 0.010 53.037 53.050 -0.038 0.000 0.855 127 N CB 0.010 38.473 38.487 -0.040 0.000 0.974 127 N HN 0.057 nan 8.380 nan 0.000 0.482 128 A N 0.707 123.482 122.820 -0.076 0.000 2.371 128 A HA 0.638 4.952 4.320 -0.010 0.000 0.257 128 A C 0.311 177.860 177.584 -0.059 0.000 1.089 128 A CA -0.498 51.475 52.037 -0.107 0.000 0.794 128 A CB 0.296 19.197 19.000 -0.165 0.000 1.029 128 A HN 0.210 nan 8.150 nan 0.000 0.488 129 A N 2.568 125.344 122.820 -0.073 0.000 2.444 129 A HA 0.497 4.811 4.320 -0.010 0.000 0.273 129 A C 0.078 177.668 177.584 0.010 0.000 1.136 129 A CA -0.162 51.854 52.037 -0.034 0.000 0.799 129 A CB -0.589 18.367 19.000 -0.072 0.000 1.081 129 A HN 0.682 nan 8.150 nan 0.000 0.509 130 I N 3.612 124.229 120.570 0.077 0.000 2.395 130 I HA 0.368 4.532 4.170 -0.010 0.000 0.289 130 I C 0.194 176.427 176.117 0.193 0.000 1.023 130 I CA -0.328 61.066 61.300 0.156 0.000 1.350 130 I CB 1.178 39.321 38.000 0.238 0.000 1.409 130 I HN 0.520 nan 8.210 nan 0.000 0.507 131 V N 2.624 122.680 119.914 0.236 0.000 2.914 131 V HA 0.931 5.045 4.120 -0.010 0.000 0.314 131 V C -0.299 176.039 176.094 0.407 0.000 1.084 131 V CA -0.448 62.027 62.300 0.293 0.000 0.963 131 V CB 1.763 33.732 31.823 0.244 0.000 1.025 131 V HN 0.838 nan 8.190 nan 0.000 0.432 132 S N 1.222 117.169 115.700 0.412 0.000 2.638 132 S HA 1.017 5.481 4.470 -0.010 0.000 0.274 132 S C -0.319 174.539 174.600 0.430 0.000 1.157 132 S CA -0.125 58.331 58.200 0.427 0.000 0.826 132 S CB 1.588 65.034 63.200 0.409 0.000 1.139 132 S HN 2.241 nan 8.310 nan 0.000 0.474 133 G N -1.181 107.893 108.800 0.457 0.000 2.684 133 G HA2 0.788 4.741 3.960 -0.010 0.000 0.290 133 G HA3 0.788 4.741 3.960 -0.010 0.000 0.290 133 G C -0.644 174.320 174.900 0.108 0.000 1.425 133 G CA -0.420 44.949 45.100 0.449 0.000 0.822 133 G HN 1.380 nan 8.290 nan 0.000 0.482 134 G N -1.473 107.377 108.800 0.083 0.000 2.706 134 G HA2 0.592 4.545 3.960 -0.010 0.000 0.297 134 G HA3 0.592 4.545 3.960 -0.010 0.000 0.297 134 G C -2.245 172.823 174.900 0.280 0.000 1.403 134 G CA -0.574 44.414 45.100 -0.185 0.000 0.954 134 G HN 1.027 nan 8.290 nan 0.000 0.500 135 Y N 2.055 122.424 120.300 0.115 0.000 2.391 135 Y HA 0.633 5.177 4.550 -0.009 0.000 0.341 135 Y C 0.753 176.780 175.900 0.212 0.000 0.965 135 Y CA -0.262 58.038 58.100 0.333 0.000 1.067 135 Y CB 1.682 40.446 38.460 0.508 0.000 1.199 135 Y HN 1.240 nan 8.280 nan 0.000 0.450 136 S N 2.844 118.609 115.700 0.107 0.000 4.138 136 S HA -0.441 4.023 4.470 -0.010 0.000 0.574 136 S C 1.692 176.301 174.600 0.016 0.000 1.895 136 S CA 2.264 60.464 58.200 -0.001 0.000 4.239 136 S CB -1.530 61.519 63.200 -0.252 0.000 0.264 136 S HN 1.018 nan 8.310 nan 0.000 0.489 137 Q N 0.892 120.661 119.800 -0.053 0.000 2.152 137 Q HA -0.131 4.203 4.340 -0.010 0.000 0.206 137 Q C 2.114 178.070 176.000 -0.073 0.000 0.985 137 Q CA 2.124 57.868 55.803 -0.098 0.000 0.863 137 Q CB -1.079 27.579 28.738 -0.132 0.000 0.904 137 Q HN 0.802 nan 8.270 nan 0.000 0.422 138 G N -0.360 108.410 108.800 -0.050 0.000 2.470 138 G HA2 -0.260 3.693 3.960 -0.010 0.000 0.220 138 G HA3 -0.260 3.693 3.960 -0.010 0.000 0.220 138 G C 1.399 176.185 174.900 -0.191 0.000 1.121 138 G CA 1.257 46.249 45.100 -0.180 0.000 0.766 138 G HN 0.589 nan 8.290 nan 0.000 0.553 139 T N -1.420 113.092 114.554 -0.070 0.000 2.904 139 T HA 0.262 4.606 4.350 -0.010 0.000 0.267 139 T C 2.525 177.220 174.700 -0.008 0.000 1.059 139 T CA 1.421 63.492 62.100 -0.049 0.000 1.137 139 T CB -0.171 68.755 68.868 0.098 0.000 0.879 139 T HN 0.249 nan 8.240 nan 0.000 0.467 140 A N 1.153 123.975 122.820 0.003 0.000 1.929 140 A HA 0.188 4.501 4.320 -0.010 0.000 0.216 140 A C 2.575 180.092 177.584 -0.112 0.000 1.176 140 A CA 1.153 53.182 52.037 -0.012 0.000 0.628 140 A CB -0.957 18.002 19.000 -0.067 0.000 0.816 140 A HN 0.388 nan 8.150 nan 0.000 0.444 141 V N 0.007 119.785 119.914 -0.227 0.000 2.287 141 V HA -0.318 3.796 4.120 -0.010 0.000 0.248 141 V C 2.707 178.689 176.094 -0.187 0.000 1.053 141 V CA 2.129 64.245 62.300 -0.307 0.000 1.027 141 V CB -0.678 30.796 31.823 -0.582 0.000 0.646 141 V HN 0.495 nan 8.190 nan 0.000 0.447 142 M N -0.221 119.277 119.600 -0.170 0.000 2.067 142 M HA -0.127 4.347 4.480 -0.010 0.000 0.260 142 M C 2.461 178.660 176.300 -0.168 0.000 1.069 142 M CA 2.334 57.553 55.300 -0.134 0.000 1.117 142 M CB -1.564 30.940 32.600 -0.159 0.000 1.334 142 M HN 0.406 nan 8.290 nan 0.000 0.407 143 A N 0.036 122.775 122.820 -0.135 0.000 1.883 143 A HA -0.088 4.226 4.320 -0.010 0.000 0.217 143 A C 2.395 179.937 177.584 -0.070 0.000 1.186 143 A CA 2.222 54.214 52.037 -0.075 0.000 0.624 143 A CB -1.463 17.602 19.000 0.107 0.000 0.822 143 A HN 0.553 nan 8.150 nan 0.000 0.444 144 G N -0.721 108.039 108.800 -0.067 0.000 2.430 144 G HA2 -0.036 3.917 3.960 -0.010 0.000 0.216 144 G HA3 -0.036 3.917 3.960 -0.010 0.000 0.216 144 G C 1.906 176.762 174.900 -0.073 0.000 1.146 144 G CA 1.547 46.611 45.100 -0.060 0.000 0.793 144 G HN 0.777 nan 8.290 nan 0.000 0.537 145 S N 0.615 116.263 115.700 -0.088 0.000 2.362 145 S HA 0.074 4.538 4.470 -0.010 0.000 0.221 145 S C 2.289 176.799 174.600 -0.151 0.000 1.032 145 S CA 0.620 58.779 58.200 -0.069 0.000 0.973 145 S CB -0.376 62.834 63.200 0.017 0.000 0.849 145 S HN 0.250 nan 8.310 nan 0.000 0.465 146 I N 3.204 123.612 120.570 -0.270 0.000 2.394 146 I HA -0.144 4.020 4.170 -0.010 0.000 0.251 146 I C 2.811 178.775 176.117 -0.254 0.000 1.136 146 I CA 1.246 62.272 61.300 -0.457 0.000 1.425 146 I CB -0.553 36.995 38.000 -0.752 0.000 1.079 146 I HN 0.482 nan 8.210 nan 0.000 0.425 147 S N 0.630 116.242 115.700 -0.148 0.000 2.419 147 S HA -0.104 4.360 4.470 -0.010 0.000 0.233 147 S C 1.929 176.504 174.600 -0.041 0.000 1.016 147 S CA 1.097 59.264 58.200 -0.055 0.000 0.974 147 S CB -0.852 62.333 63.200 -0.024 0.000 0.786 147 S HN 0.505 nan 8.310 nan 0.000 0.492 148 G N 0.504 109.269 108.800 -0.060 0.000 3.042 148 G HA2 0.400 4.354 3.960 -0.010 0.000 0.212 148 G HA3 0.400 4.354 3.960 -0.010 0.000 0.212 148 G C 0.322 175.200 174.900 -0.037 0.000 1.166 148 G CA -0.459 44.618 45.100 -0.038 0.000 0.767 148 G HN 0.421 nan 8.290 nan 0.000 0.546 149 L N 1.860 123.044 121.223 -0.064 0.000 2.436 149 L HA 0.286 4.620 4.340 -0.010 0.000 0.265 149 L C 1.309 178.166 176.870 -0.021 0.000 1.168 149 L CA -0.658 54.148 54.840 -0.056 0.000 0.815 149 L CB 1.132 43.112 42.059 -0.132 0.000 1.109 149 L HN 0.203 nan 8.230 nan 0.000 0.462 150 S N 0.173 115.870 115.700 -0.006 0.000 2.569 150 S HA -0.035 4.428 4.470 -0.010 0.000 0.274 150 S C 1.119 175.726 174.600 0.011 0.000 1.353 150 S CA -0.139 58.064 58.200 0.005 0.000 1.023 150 S CB 0.816 64.022 63.200 0.011 0.000 0.876 150 S HN 0.685 nan 8.310 nan 0.000 0.540 151 T N 2.412 116.972 114.554 0.011 0.000 2.665 151 T HA -0.139 4.204 4.350 -0.010 0.000 0.268 151 T C 1.947 176.657 174.700 0.016 0.000 1.035 151 T CA 2.185 64.293 62.100 0.012 0.000 1.151 151 T CB -1.097 67.773 68.868 0.004 0.000 0.862 151 T HN 0.823 nan 8.240 nan 0.000 0.438 152 T N 1.961 116.524 114.554 0.015 0.000 2.684 152 T HA -0.019 4.325 4.350 -0.010 0.000 0.267 152 T C 1.972 176.690 174.700 0.030 0.000 1.036 152 T CA 1.101 63.212 62.100 0.019 0.000 1.148 152 T CB -0.411 68.467 68.868 0.017 0.000 0.863 152 T HN 0.345 nan 8.240 nan 0.000 0.436 153 I N 0.344 120.932 120.570 0.030 0.000 2.353 153 I HA -0.107 4.057 4.170 -0.010 0.000 0.248 153 I C 2.524 178.663 176.117 0.037 0.000 1.119 153 I CA 1.128 62.451 61.300 0.038 0.000 1.417 153 I CB -0.247 37.773 38.000 0.033 0.000 1.078 153 I HN 0.181 nan 8.210 nan 0.000 0.421 154 K N 0.626 121.052 120.400 0.044 0.000 2.097 154 K HA -0.158 4.156 4.320 -0.010 0.000 0.206 154 K C 1.861 178.558 176.600 0.162 0.000 1.049 154 K CA 1.224 57.597 56.287 0.144 0.000 0.933 154 K CB -0.221 32.392 32.500 0.188 0.000 0.717 154 K HN 0.285 nan 8.250 nan 0.000 0.442 155 N N 1.166 119.909 118.700 0.071 0.000 2.223 155 N HA -0.177 4.556 4.740 -0.010 0.000 0.185 155 N C 1.737 177.279 175.510 0.053 0.000 1.016 155 N CA 0.988 54.060 53.050 0.037 0.000 0.863 155 N CB -0.010 38.483 38.487 0.010 0.000 0.983 155 N HN 0.314 nan 8.380 nan 0.000 0.429 156 Q N 0.302 120.141 119.800 0.064 0.000 2.224 156 Q HA 0.012 4.346 4.340 -0.010 0.000 0.203 156 Q C 0.046 176.111 176.000 0.108 0.000 0.970 156 Q CA 0.485 56.331 55.803 0.071 0.000 0.865 156 Q CB 0.156 28.935 28.738 0.069 0.000 0.922 156 Q HN 0.343 nan 8.270 nan 0.000 0.445 157 I N 2.351 123.011 120.570 0.150 0.000 2.347 157 I HA -0.017 4.147 4.170 -0.010 0.000 0.294 157 I C 0.741 177.011 176.117 0.253 0.000 1.090 157 I CA -0.288 61.133 61.300 0.202 0.000 1.314 157 I CB 0.808 38.871 38.000 0.104 0.000 1.423 157 I HN -0.057 nan 8.210 nan 0.000 0.503 158 K N 4.576 125.082 120.400 0.177 0.000 2.243 158 K HA 0.223 4.537 4.320 -0.010 0.000 0.201 158 K C 0.787 177.477 176.600 0.149 0.000 1.051 158 K CA 0.156 56.513 56.287 0.116 0.000 0.970 158 K CB 0.294 32.825 32.500 0.052 0.000 0.755 158 K HN 0.786 nan 8.250 nan 0.000 0.465 159 G N -0.050 108.899 108.800 0.249 0.000 2.702 159 G HA2 0.454 4.408 3.960 -0.010 0.000 0.296 159 G HA3 0.454 4.408 3.960 -0.010 0.000 0.296 159 G C -1.704 173.412 174.900 0.361 0.000 1.463 159 G CA -0.536 44.761 45.100 0.328 0.000 0.890 159 G HN -0.134 nan 8.290 nan 0.000 0.534 160 V N 0.926 121.078 119.914 0.397 0.000 2.733 160 V HA 0.713 4.827 4.120 -0.010 0.000 0.306 160 V C -0.100 176.038 176.094 0.073 0.000 1.084 160 V CA -0.817 61.601 62.300 0.197 0.000 0.905 160 V CB 1.786 33.625 31.823 0.027 0.000 1.010 160 V HN 1.347 nan 8.190 nan 0.000 0.424 161 V N 3.532 123.448 119.914 0.003 0.000 2.487 161 V HA 0.734 4.848 4.120 -0.010 0.000 0.298 161 V C -0.805 175.073 176.094 -0.359 0.000 1.028 161 V CA -0.613 61.561 62.300 -0.210 0.000 0.860 161 V CB 1.681 33.423 31.823 -0.134 0.000 0.991 161 V HN 0.675 nan 8.190 nan 0.000 0.427 162 L N 5.688 126.635 121.223 -0.460 0.000 2.366 162 L HA 0.556 4.890 4.340 -0.010 0.000 0.266 162 L C -1.024 175.657 176.870 -0.315 0.000 1.010 162 L CA -0.156 54.458 54.840 -0.377 0.000 0.879 162 L CB 1.099 42.833 42.059 -0.542 0.000 1.228 162 L HN 0.588 nan 8.230 nan 0.000 0.439 163 F N 1.151 121.119 119.950 0.029 0.000 2.420 163 F HA 0.422 4.943 4.527 -0.011 0.000 0.352 163 F C 1.446 177.099 175.800 -0.246 0.000 1.108 163 F CA -0.380 57.457 58.000 -0.272 0.000 1.162 163 F CB 1.180 39.992 39.000 -0.314 0.000 1.118 163 F HN 0.663 nan 8.300 nan 0.000 0.510 164 G N 2.493 111.122 108.800 -0.285 0.000 2.338 164 G HA2 -0.351 3.603 3.960 -0.010 0.000 0.296 164 G HA3 -0.351 3.603 3.960 -0.010 0.000 0.296 164 G C -0.286 174.734 174.900 0.200 0.000 1.040 164 G CA -0.567 44.606 45.100 0.121 0.000 1.004 164 G HN 0.699 nan 8.290 nan 0.000 0.509 165 Y N 1.922 122.211 120.300 -0.019 0.000 2.802 165 Y HA 0.207 4.750 4.550 -0.012 0.000 0.351 165 Y C 2.055 177.944 175.900 -0.018 0.000 1.237 165 Y CA 0.386 58.466 58.100 -0.034 0.000 1.599 165 Y CB 0.009 38.420 38.460 -0.082 0.000 1.214 165 Y HN 0.467 nan 8.280 nan 0.000 0.520 166 T N 0.999 115.613 114.554 0.099 0.000 3.072 166 T HA -0.021 4.323 4.350 -0.010 0.000 0.266 166 T C 0.898 175.504 174.700 -0.158 0.000 1.127 166 T CA 0.793 62.903 62.100 0.016 0.000 1.107 166 T CB 0.055 68.987 68.868 0.106 0.000 0.910 166 T HN 0.384 nan 8.240 nan 0.000 0.513 167 K N 1.087 121.218 120.400 -0.448 0.000 2.618 167 K HA 0.328 4.642 4.320 -0.010 0.000 0.207 167 K C 1.054 177.131 176.600 -0.872 0.000 1.058 167 K CA -0.200 55.770 56.287 -0.529 0.000 1.086 167 K CB 0.197 32.476 32.500 -0.369 0.000 0.827 167 K HN 0.250 nan 8.250 nan 0.000 0.481 168 N N 1.641 119.826 118.700 -0.857 0.000 2.018 168 N HA -0.126 4.607 4.740 -0.010 0.000 0.196 168 N C 1.506 176.841 175.510 -0.293 0.000 1.043 168 N CA 1.548 54.226 53.050 -0.620 0.000 0.856 168 N CB -0.017 38.287 38.487 -0.305 0.000 1.042 168 N HN 0.161 nan 8.380 nan 0.000 0.423 169 L N -0.237 120.872 121.223 -0.189 0.000 2.056 169 L HA -0.131 4.203 4.340 -0.010 0.000 0.207 169 L C 2.315 179.138 176.870 -0.077 0.000 1.078 169 L CA 1.081 55.876 54.840 -0.075 0.000 0.749 169 L CB -0.569 41.486 42.059 -0.007 0.000 0.901 169 L HN 0.260 nan 8.230 nan 0.000 0.433 170 Q N -0.030 119.702 119.800 -0.113 0.000 2.135 170 Q HA -0.149 4.185 4.340 -0.010 0.000 0.204 170 Q C 1.358 177.313 176.000 -0.076 0.000 0.981 170 Q CA 1.268 57.021 55.803 -0.084 0.000 0.856 170 Q CB -0.181 28.505 28.738 -0.087 0.000 0.902 170 Q HN 0.329 nan 8.270 nan 0.000 0.425 171 N N -0.313 118.314 118.700 -0.120 0.000 2.251 171 N HA 0.191 4.925 4.740 -0.010 0.000 0.217 171 N C -0.566 174.947 175.510 0.006 0.000 1.124 171 N CA -0.001 53.022 53.050 -0.044 0.000 0.843 171 N CB 0.480 38.959 38.487 -0.012 0.000 1.024 171 N HN 0.150 nan 8.380 nan 0.000 0.501 172 L N -0.573 120.641 121.223 -0.014 0.000 3.737 172 L HA -0.290 4.044 4.340 -0.010 0.000 0.418 172 L C 0.997 177.896 176.870 0.047 0.000 1.216 172 L CA 0.416 55.266 54.840 0.016 0.000 0.915 172 L CB -2.168 39.904 42.059 0.022 0.000 1.834 172 L HN 0.364 nan 8.230 nan 0.000 0.943 173 G N -0.194 108.647 108.800 0.068 0.000 2.168 173 G HA2 -0.331 3.623 3.960 -0.010 0.000 0.263 173 G HA3 -0.331 3.623 3.960 -0.010 0.000 0.263 173 G C 0.325 175.335 174.900 0.182 0.000 0.977 173 G CA 0.943 46.122 45.100 0.133 0.000 0.659 173 G HN 0.859 nan 8.290 nan 0.000 0.533 174 R N -1.165 119.464 120.500 0.216 0.000 2.905 174 R HA 0.826 5.159 4.340 -0.010 0.000 0.260 174 R C -0.438 175.982 176.300 0.199 0.000 1.086 174 R CA -1.343 54.851 56.100 0.156 0.000 0.978 174 R CB 1.167 31.525 30.300 0.097 0.000 1.215 174 R HN 0.118 nan 8.270 nan 0.000 0.480 175 I N 2.003 122.651 120.570 0.129 0.000 2.325 175 I HA 0.289 4.453 4.170 -0.010 0.000 0.291 175 I C -2.036 174.155 176.117 0.123 0.000 1.019 175 I CA -2.617 58.748 61.300 0.109 0.000 1.302 175 I CB 1.656 39.678 38.000 0.037 0.000 1.401 175 I HN 0.377 nan 8.210 nan 0.000 0.485 176 P HA -0.019 nan 4.420 nan 0.000 0.264 176 P C -0.215 177.130 177.300 0.076 0.000 1.183 176 P CA 0.426 63.566 63.100 0.066 0.000 0.763 176 P CB 0.200 31.925 31.700 0.041 0.000 0.807 177 N N -0.666 118.073 118.700 0.066 0.000 2.800 177 N HA -0.244 4.490 4.740 -0.010 0.000 0.250 177 N C -0.474 175.106 175.510 0.117 0.000 1.078 177 N CA 1.004 54.091 53.050 0.061 0.000 0.804 177 N CB -1.834 36.679 38.487 0.042 0.000 1.135 177 N HN 0.397 nan 8.380 nan 0.000 0.565 178 F N 1.755 121.679 119.950 -0.042 0.000 2.529 178 F HA 0.312 4.834 4.527 -0.009 0.000 0.320 178 F C 0.144 175.924 175.800 -0.034 0.000 1.118 178 F CA -1.019 56.949 58.000 -0.053 0.000 0.915 178 F CB 1.137 40.088 39.000 -0.080 0.000 1.161 178 F HN -0.119 nan 8.300 nan 0.000 0.445 179 E N 3.040 122.802 120.200 -0.730 0.000 2.585 179 E HA -0.035 4.309 4.350 -0.010 0.000 0.252 179 E C 1.078 177.474 176.600 -0.339 0.000 0.981 179 E CA 0.815 56.922 56.400 -0.489 0.000 0.943 179 E CB 0.641 30.040 29.700 -0.502 0.000 0.923 179 E HN 0.790 nan 8.360 nan 0.000 0.486 180 T N -0.507 113.969 114.554 -0.129 0.000 2.881 180 T HA -0.239 4.105 4.350 -0.010 0.000 0.270 180 T C 1.948 176.642 174.700 -0.009 0.000 1.068 180 T CA 1.322 63.403 62.100 -0.032 0.000 1.131 180 T CB -0.158 68.706 68.868 -0.008 0.000 0.871 180 T HN 0.430 nan 8.240 nan 0.000 0.479 181 S N 1.849 117.518 115.700 -0.051 0.000 2.419 181 S HA -0.057 4.407 4.470 -0.010 0.000 0.233 181 S C 1.837 176.461 174.600 0.040 0.000 1.016 181 S CA 0.597 58.790 58.200 -0.012 0.000 0.974 181 S CB -0.491 62.673 63.200 -0.061 0.000 0.786 181 S HN 0.670 nan 8.310 nan 0.000 0.492 182 K N 1.013 121.404 120.400 -0.016 0.000 2.404 182 K HA 0.173 4.487 4.320 -0.010 0.000 0.194 182 K C -0.347 176.500 176.600 0.412 0.000 1.023 182 K CA 0.158 56.504 56.287 0.097 0.000 1.094 182 K CB 0.412 32.850 32.500 -0.103 0.000 0.841 182 K HN 0.291 nan 8.250 nan 0.000 0.523 183 T N 1.213 115.972 114.554 0.340 0.000 2.792 183 T HA 0.252 4.596 4.350 -0.010 0.000 0.280 183 T C -1.009 173.641 174.700 -0.084 0.000 0.990 183 T CA -0.612 61.607 62.100 0.199 0.000 0.960 183 T CB 1.900 70.853 68.868 0.141 0.000 0.939 183 T HN -0.041 nan 8.240 nan 0.000 0.439 184 E N 2.597 122.491 120.200 -0.510 0.000 2.191 184 E HA 0.515 4.859 4.350 -0.010 0.000 0.263 184 E C -1.129 175.017 176.600 -0.756 0.000 0.881 184 E CA -0.630 55.227 56.400 -0.905 0.000 0.757 184 E CB 1.106 29.700 29.700 -1.844 0.000 1.147 184 E HN 0.337 nan 8.360 nan 0.000 0.414 185 V N 5.433 124.985 119.914 -0.604 0.000 2.465 185 V HA 0.305 4.419 4.120 -0.010 0.000 0.279 185 V C -0.727 174.999 176.094 -0.613 0.000 1.045 185 V CA -0.409 61.621 62.300 -0.449 0.000 0.938 185 V CB 0.470 32.206 31.823 -0.145 0.000 0.986 185 V HN 0.605 nan 8.190 nan 0.000 0.467 186 Y N 2.736 122.918 120.300 -0.197 0.000 2.334 186 Y HA 0.558 5.101 4.550 -0.011 0.000 0.336 186 Y C 0.194 176.169 175.900 0.125 0.000 0.960 186 Y CA -0.529 57.561 58.100 -0.016 0.000 1.164 186 Y CB 1.637 40.116 38.460 0.033 0.000 1.155 186 Y HN 0.542 nan 8.280 nan 0.000 0.478 187 c N 2.484 121.296 118.600 0.353 0.000 2.455 187 c HA 0.407 4.971 4.570 -0.010 0.000 0.320 187 c C -0.115 174.232 174.090 0.428 0.000 1.226 187 c CA -0.947 55.612 56.329 0.383 0.000 1.569 187 c CB 1.222 43.765 42.510 0.055 0.000 2.200 187 c HN 0.857 nan 8.230 nan 0.000 0.491 188 D N 0.552 121.171 120.400 0.364 0.000 2.229 188 D HA 0.384 5.018 4.640 -0.010 0.000 0.249 188 D C 0.821 177.256 176.300 0.226 0.000 1.027 188 D CA -0.548 53.523 54.000 0.119 0.000 0.923 188 D CB 0.867 41.533 40.800 -0.223 0.000 1.174 188 D HN 0.392 nan 8.370 nan 0.000 0.443 189 I N 2.751 123.409 120.570 0.147 0.000 2.546 189 I HA 0.069 4.233 4.170 -0.010 0.000 0.255 189 I C 1.673 177.858 176.117 0.113 0.000 1.163 189 I CA 0.976 62.361 61.300 0.141 0.000 1.457 189 I CB -0.398 37.621 38.000 0.031 0.000 1.092 189 I HN 0.519 nan 8.210 nan 0.000 0.434 190 A N -0.557 122.300 122.820 0.061 0.000 2.252 190 A HA -0.021 4.293 4.320 -0.010 0.000 0.207 190 A C 0.764 178.403 177.584 0.092 0.000 1.194 190 A CA 0.497 52.561 52.037 0.045 0.000 0.809 190 A CB -0.731 18.261 19.000 -0.014 0.000 0.814 190 A HN 0.414 nan 8.150 nan 0.000 0.482 191 D N -0.194 120.306 120.400 0.167 0.000 2.458 191 D HA 0.547 5.181 4.640 -0.010 0.000 0.258 191 D C 0.896 177.336 176.300 0.234 0.000 1.134 191 D CA 0.286 54.403 54.000 0.195 0.000 0.915 191 D CB 0.885 41.847 40.800 0.269 0.000 1.028 191 D HN 0.072 nan 8.370 nan 0.000 0.508 192 A N 2.607 125.533 122.820 0.178 0.000 2.119 192 A HA -0.028 4.286 4.320 -0.010 0.000 0.217 192 A C 2.003 179.676 177.584 0.149 0.000 1.153 192 A CA 0.631 52.787 52.037 0.197 0.000 0.692 192 A CB 0.032 19.104 19.000 0.119 0.000 0.799 192 A HN 0.445 nan 8.150 nan 0.000 0.458 193 V N -1.488 118.480 119.914 0.090 0.000 2.667 193 V HA -0.238 3.876 4.120 -0.010 0.000 0.252 193 V C 2.368 178.463 176.094 0.003 0.000 1.065 193 V CA 1.561 63.898 62.300 0.061 0.000 1.083 193 V CB -0.996 30.863 31.823 0.059 0.000 0.692 193 V HN 0.689 nan 8.190 nan 0.000 0.468 194 c N -0.665 117.895 118.600 -0.067 0.000 2.422 194 c HA -0.104 4.460 4.570 -0.010 0.000 0.286 194 c C 1.559 175.329 174.090 -0.533 0.000 1.412 194 c CA 0.831 56.956 56.329 -0.341 0.000 1.786 194 c CB -1.177 41.003 42.510 -0.551 0.000 1.835 194 c HN 0.690 nan 8.230 nan 0.000 0.533 195 Y N -1.264 119.060 120.300 0.040 0.000 2.696 195 Y HA 0.388 4.932 4.550 -0.010 0.000 0.255 195 Y C 1.396 177.307 175.900 0.018 0.000 1.103 195 Y CA 0.381 58.497 58.100 0.027 0.000 1.126 195 Y CB 0.250 38.731 38.460 0.035 0.000 1.197 195 Y HN 0.192 nan 8.280 nan 0.000 0.574 196 G N -0.231 108.623 108.800 0.090 0.000 2.234 196 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.235 196 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.235 196 G C 0.349 175.293 174.900 0.073 0.000 0.997 196 G CA 0.147 45.287 45.100 0.066 0.000 0.623 196 G HN 0.262 nan 8.290 nan 0.000 0.514 197 T N 3.116 117.724 114.554 0.091 0.000 2.930 197 T HA 0.476 4.820 4.350 -0.010 0.000 0.306 197 T C 1.019 175.781 174.700 0.102 0.000 1.045 197 T CA -0.236 61.916 62.100 0.087 0.000 1.134 197 T CB 1.020 69.939 68.868 0.084 0.000 0.961 197 T HN 0.302 nan 8.240 nan 0.000 0.545 198 L N 2.573 123.870 121.223 0.123 0.000 2.483 198 L HA 0.172 4.506 4.340 -0.010 0.000 0.275 198 L C 0.718 177.729 176.870 0.234 0.000 1.220 198 L CA -0.182 54.780 54.840 0.203 0.000 0.833 198 L CB 0.027 42.219 42.059 0.222 0.000 1.102 198 L HN 0.655 nan 8.230 nan 0.000 0.490 199 F N 3.618 123.671 119.950 0.172 0.000 2.608 199 F HA 0.126 4.646 4.527 -0.013 0.000 0.380 199 F C 0.093 175.985 175.800 0.154 0.000 1.083 199 F CA 0.176 58.212 58.000 0.059 0.000 1.266 199 F CB 0.255 39.117 39.000 -0.230 0.000 1.076 199 F HN 0.101 nan 8.300 nan 0.000 0.574 200 I N 7.140 127.211 120.570 -0.831 0.000 2.608 200 I HA 0.208 4.372 4.170 -0.010 0.000 0.295 200 I C -0.813 174.682 176.117 -1.037 0.000 1.049 200 I CA -1.079 59.865 61.300 -0.594 0.000 1.063 200 I CB 1.544 39.407 38.000 -0.228 0.000 1.248 200 I HN 0.485 nan 8.210 nan 0.000 0.424 201 L N 8.652 129.589 121.223 -0.477 0.000 2.500 201 L HA 0.259 4.593 4.340 -0.010 0.000 0.272 201 L C -1.866 174.922 176.870 -0.135 0.000 1.149 201 L CA -0.687 54.024 54.840 -0.214 0.000 0.897 201 L CB -0.128 41.962 42.059 0.052 0.000 1.178 201 L HN 0.336 nan 8.230 nan 0.000 0.473 202 P HA 0.023 nan 4.420 nan 0.000 0.262 202 P C 0.068 177.414 177.300 0.078 0.000 1.199 202 P CA 0.082 63.215 63.100 0.055 0.000 0.763 202 P CB 0.985 32.807 31.700 0.202 0.000 0.790 203 A N 3.893 126.750 122.820 0.061 0.000 1.969 203 A HA -0.082 4.232 4.320 -0.010 0.000 0.218 203 A C 0.885 178.338 177.584 -0.218 0.000 1.169 203 A CA 1.117 53.133 52.037 -0.034 0.000 0.635 203 A CB -0.537 18.486 19.000 0.040 0.000 0.810 203 A HN 0.660 nan 8.150 nan 0.000 0.445 204 H N -2.843 116.294 119.070 0.110 0.000 2.717 204 H HA 0.304 4.855 4.556 -0.008 0.000 0.366 204 H C -1.467 173.991 175.328 0.218 0.000 1.132 204 H CA -0.924 55.202 56.048 0.130 0.000 1.180 204 H CB 1.305 31.101 29.762 0.057 0.000 1.678 204 H HN 0.273 nan 8.280 nan 0.000 0.537 205 F N 3.364 123.423 119.950 0.181 0.000 2.502 205 F HA 0.057 4.579 4.527 -0.008 0.000 0.371 205 F C 0.240 176.054 175.800 0.022 0.000 1.083 205 F CA -0.145 57.939 58.000 0.141 0.000 1.174 205 F CB 0.330 39.368 39.000 0.063 0.000 1.096 205 F HN 0.424 nan 8.300 nan 0.000 0.545 206 L N 6.664 127.532 121.223 -0.592 0.000 2.640 206 L HA 0.053 4.387 4.340 -0.010 0.000 0.230 206 L C -0.208 175.923 176.870 -1.232 0.000 1.123 206 L CA 0.036 54.389 54.840 -0.811 0.000 0.900 206 L CB -0.080 41.546 42.059 -0.721 0.000 1.146 206 L HN 0.655 nan 8.230 nan 0.000 0.484 207 Y N -0.888 118.599 120.300 -1.355 0.000 2.720 207 Y HA 0.174 4.718 4.550 -0.012 0.000 0.268 207 Y C 1.921 177.329 175.900 -0.820 0.000 1.142 207 Y CA -0.332 57.226 58.100 -0.903 0.000 1.193 207 Y CB 0.081 38.161 38.460 -0.634 0.000 1.176 207 Y HN 0.101 nan 8.280 nan 0.000 0.542 208 Q N 0.056 119.452 119.800 -0.672 0.000 2.030 208 Q HA -0.167 4.166 4.340 -0.010 0.000 0.204 208 Q C 1.514 177.451 176.000 -0.104 0.000 0.986 208 Q CA 2.559 58.270 55.803 -0.153 0.000 0.843 208 Q CB 0.151 28.868 28.738 -0.036 0.000 0.904 208 Q HN 0.447 nan 8.270 nan 0.000 0.420 209 T N 1.147 115.631 114.554 -0.118 0.000 2.708 209 T HA -0.140 4.204 4.350 -0.010 0.000 0.266 209 T C 1.225 175.899 174.700 -0.042 0.000 1.037 209 T CA 1.349 63.414 62.100 -0.059 0.000 1.146 209 T CB -0.441 68.401 68.868 -0.043 0.000 0.865 209 T HN 0.333 nan 8.240 nan 0.000 0.435 210 D N 1.468 121.847 120.400 -0.034 0.000 2.133 210 D HA -0.068 4.566 4.640 -0.010 0.000 0.195 210 D C 2.293 178.547 176.300 -0.077 0.000 0.997 210 D CA 1.400 55.363 54.000 -0.061 0.000 0.840 210 D CB -0.435 40.419 40.800 0.089 0.000 0.947 210 D HN 0.435 nan 8.370 nan 0.000 0.452 211 A N 0.422 123.161 122.820 -0.134 0.000 1.968 211 A HA 0.137 4.451 4.320 -0.010 0.000 0.217 211 A C 2.203 179.742 177.584 -0.076 0.000 1.169 211 A CA 1.728 53.631 52.037 -0.222 0.000 0.638 211 A CB -0.288 18.398 19.000 -0.523 0.000 0.812 211 A HN 0.233 nan 8.150 nan 0.000 0.446 212 A N -1.204 121.581 122.820 -0.058 0.000 1.984 212 A HA 0.344 4.658 4.320 -0.010 0.000 0.214 212 A C 1.834 179.412 177.584 -0.011 0.000 1.173 212 A CA 1.604 53.621 52.037 -0.033 0.000 0.673 212 A CB -0.111 18.873 19.000 -0.027 0.000 0.830 212 A HN 0.352 nan 8.150 nan 0.000 0.453 213 V N -1.937 117.977 119.914 0.000 0.000 3.444 213 V HA 0.237 4.351 4.120 -0.010 0.000 0.210 213 V C 2.661 178.789 176.094 0.056 0.000 1.217 213 V CA 0.644 62.958 62.300 0.023 0.000 1.302 213 V CB -0.927 30.910 31.823 0.023 0.000 1.341 213 V HN 0.373 nan 8.190 nan 0.000 0.522 214 A N 0.511 123.368 122.820 0.061 0.000 1.877 214 A HA -0.075 4.238 4.320 -0.010 0.000 0.216 214 A C 2.305 180.002 177.584 0.188 0.000 1.186 214 A CA 2.598 54.722 52.037 0.146 0.000 0.620 214 A CB -0.960 18.179 19.000 0.232 0.000 0.822 214 A HN 0.667 nan 8.150 nan 0.000 0.443 215 A N 0.070 122.910 122.820 0.032 0.000 1.858 215 A HA -0.008 4.306 4.320 -0.010 0.000 0.216 215 A C 0.232 177.959 177.584 0.237 0.000 1.190 215 A CA 1.817 53.937 52.037 0.138 0.000 0.617 215 A CB -1.693 17.356 19.000 0.082 0.000 0.827 215 A HN 0.448 nan 8.150 nan 0.000 0.443 216 P HA -0.124 nan 4.420 nan 0.000 0.220 216 P C 1.354 178.735 177.300 0.136 0.000 1.148 216 P CA 0.865 64.033 63.100 0.114 0.000 0.803 216 P CB -0.039 31.687 31.700 0.043 0.000 0.782 217 R N -1.238 119.349 120.500 0.144 0.000 2.075 217 R HA -0.042 4.292 4.340 -0.010 0.000 0.232 217 R C 2.168 178.576 176.300 0.179 0.000 1.126 217 R CA 1.069 57.248 56.100 0.133 0.000 0.963 217 R CB -1.872 28.498 30.300 0.117 0.000 0.858 217 R HN 0.292 nan 8.270 nan 0.000 0.435 218 F N 1.405 121.424 119.950 0.114 0.000 2.126 218 F HA -0.154 4.367 4.527 -0.010 0.000 0.299 218 F C 1.960 177.823 175.800 0.104 0.000 1.096 218 F CA 1.377 59.447 58.000 0.117 0.000 1.255 218 F CB -0.127 38.974 39.000 0.169 0.000 0.997 218 F HN -0.108 nan 8.300 nan 0.000 0.479 219 L N -0.022 121.371 121.223 0.283 0.000 2.044 219 L HA -0.203 4.131 4.340 -0.010 0.000 0.205 219 L C 2.650 179.575 176.870 0.092 0.000 1.075 219 L CA 1.649 56.595 54.840 0.177 0.000 0.747 219 L CB -1.029 41.168 42.059 0.231 0.000 0.903 219 L HN 0.261 nan 8.230 nan 0.000 0.435 220 Q N 0.658 120.541 119.800 0.139 0.000 2.112 220 Q HA -0.249 4.085 4.340 -0.010 0.000 0.206 220 Q C 2.079 178.130 176.000 0.085 0.000 0.987 220 Q CA 1.968 57.878 55.803 0.178 0.000 0.858 220 Q CB -0.106 28.692 28.738 0.100 0.000 0.905 220 Q HN 0.510 nan 8.270 nan 0.000 0.420 221 A N 0.147 122.964 122.820 -0.005 0.000 2.216 221 A HA -0.060 4.254 4.320 -0.010 0.000 0.214 221 A C 1.681 179.198 177.584 -0.111 0.000 1.160 221 A CA 0.830 52.830 52.037 -0.062 0.000 0.725 221 A CB -0.102 18.840 19.000 -0.098 0.000 0.784 221 A HN 0.324 nan 8.150 nan 0.000 0.472 222 R N -1.243 119.185 120.500 -0.120 0.000 2.476 222 R HA 0.396 4.730 4.340 -0.010 0.000 0.276 222 R C -0.535 175.740 176.300 -0.043 0.000 0.941 222 R CA -0.095 55.931 56.100 -0.123 0.000 1.088 222 R CB 0.435 30.610 30.300 -0.209 0.000 1.216 222 R HN 0.410 nan 8.270 nan 0.000 0.533 223 I N 0.578 121.148 120.570 0.000 0.000 2.353 223 I HA 0.477 4.640 4.170 -0.010 0.000 0.293 223 I C 0.475 176.604 176.117 0.020 0.000 0.992 223 I CA -0.313 60.989 61.300 0.003 0.000 1.268 223 I CB 1.799 39.794 38.000 -0.008 0.000 1.387 223 I HN 0.119 nan 8.210 nan 0.000 0.478 224 G N 0.000 108.797 108.800 -0.006 0.000 5.446 224 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 224 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 224 G CA 0.000 nan 45.100 nan 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925