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 2f2f_1_A DATA FIRST_RESID 71 DATA SEQUENCE PSEPSNFMTL MGQNGALLTV WALAKRNWLW AYPNIYSQDF GNIRNWKIEP DATA SEQUENCE GKHREYFRFV NQSLGTcIEA YGNGLIHDTc SLDKLAQEFE LLPTDSGAVV DATA SEQUENCE IKSVSQGRCV TYNPVSPTYY STVTLSTCDG ATEPLRDQTW YLAPPVLEAT DATA SEQUENCE AVN 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 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P C 0.000 177.322 177.300 0.036 0.000 1.155 71 P CA 0.000 63.120 63.100 0.033 0.000 0.800 71 P CB 0.000 31.725 31.700 0.041 0.000 0.726 72 S N -1.725 113.998 115.700 0.038 0.000 2.540 72 S HA 0.132 4.602 4.470 -0.000 0.000 0.222 72 S C 1.165 175.786 174.600 0.035 0.000 1.008 72 S CA 0.572 58.789 58.200 0.030 0.000 0.939 72 S CB 0.549 63.761 63.200 0.020 0.000 0.865 72 S HN 0.420 nan 8.310 nan 0.000 0.499 73 E N 2.456 122.700 120.200 0.073 0.000 2.166 73 E HA 0.224 4.574 4.350 -0.000 0.000 0.192 73 E C -1.120 175.591 176.600 0.185 0.000 0.967 73 E CA 0.158 56.629 56.400 0.117 0.000 0.840 73 E CB -0.816 28.998 29.700 0.191 0.000 0.795 73 E HN 0.362 nan 8.360 nan 0.000 0.470 74 P HA -0.203 nan 4.420 nan 0.000 0.216 74 P C 1.336 178.744 177.300 0.181 0.000 1.154 74 P CA 2.256 65.520 63.100 0.272 0.000 0.865 74 P CB -0.278 31.509 31.700 0.146 0.000 0.789 75 S N -1.459 114.279 115.700 0.064 0.000 2.465 75 S HA -0.157 4.313 4.470 -0.000 0.000 0.241 75 S C 1.659 176.213 174.600 -0.077 0.000 1.000 75 S CA 1.104 59.309 58.200 0.009 0.000 0.964 75 S CB -1.244 61.955 63.200 -0.002 0.000 0.763 75 S HN 0.164 nan 8.310 nan 0.000 0.512 76 N N 0.488 119.048 118.700 -0.233 0.000 2.467 76 N HA 0.215 4.955 4.740 -0.000 0.000 0.184 76 N C -0.732 174.352 175.510 -0.709 0.000 1.106 76 N CA 0.423 53.163 53.050 -0.516 0.000 0.892 76 N CB 0.045 38.092 38.487 -0.733 0.000 0.969 76 N HN 0.442 nan 8.380 nan 0.000 0.454 77 F N 0.500 120.484 119.950 0.057 0.000 2.556 77 F HA 0.536 5.062 4.527 -0.000 0.000 0.327 77 F C 0.424 176.275 175.800 0.085 0.000 1.059 77 F CA -1.229 56.817 58.000 0.077 0.000 0.953 77 F CB 1.246 40.273 39.000 0.046 0.000 1.227 77 F HN -0.203 nan 8.300 nan 0.000 0.478 78 M N -0.635 119.153 119.600 0.312 0.000 2.924 78 M HA 0.815 5.295 4.480 -0.000 0.000 0.271 78 M C -1.000 175.459 176.300 0.265 0.000 1.280 78 M CA -0.689 54.750 55.300 0.231 0.000 0.813 78 M CB 1.718 34.426 32.600 0.181 0.000 1.658 78 M HN 0.436 nan 8.290 nan 0.000 0.467 79 T N -0.831 113.855 114.554 0.219 0.000 2.893 79 T HA 0.796 5.146 4.350 -0.000 0.000 0.291 79 T C -0.914 173.901 174.700 0.192 0.000 1.028 79 T CA -0.739 61.504 62.100 0.239 0.000 0.995 79 T CB 1.242 70.220 68.868 0.183 0.000 1.051 79 T HN 0.752 nan 8.240 nan 0.000 0.470 80 L N 2.704 124.015 121.223 0.146 0.000 2.272 80 L HA 0.460 4.799 4.340 -0.000 0.000 0.284 80 L C 0.098 177.123 176.870 0.257 0.000 1.045 80 L CA -0.579 54.295 54.840 0.056 0.000 0.842 80 L CB 0.978 42.815 42.059 -0.369 0.000 1.224 80 L HN 0.606 nan 8.230 nan 0.000 0.430 81 M N 2.837 122.589 119.600 0.254 0.000 2.157 81 M HA 0.480 4.960 4.480 -0.000 0.000 0.354 81 M C 0.494 176.691 176.300 -0.172 0.000 1.170 81 M CA -0.311 55.076 55.300 0.144 0.000 1.060 81 M CB 1.206 33.918 32.600 0.187 0.000 1.615 81 M HN 0.549 nan 8.290 nan 0.000 0.460 82 G N 2.454 110.973 108.800 -0.468 0.000 2.580 82 G HA2 0.154 4.114 3.960 -0.000 0.000 0.278 82 G HA3 0.154 4.114 3.960 -0.000 0.000 0.278 82 G C 0.185 174.726 174.900 -0.598 0.000 1.212 82 G CA -0.408 44.066 45.100 -1.043 0.000 0.939 82 G HN 0.865 nan 8.290 nan 0.000 0.513 83 Q N 0.021 119.582 119.800 -0.399 0.000 2.439 83 Q HA -0.128 4.212 4.340 -0.000 0.000 0.211 83 Q C 1.413 177.429 176.000 0.027 0.000 0.978 83 Q CA 1.163 56.883 55.803 -0.139 0.000 0.897 83 Q CB 0.014 28.731 28.738 -0.036 0.000 0.956 83 Q HN 0.699 nan 8.270 nan 0.000 0.483 84 N N -0.912 117.791 118.700 0.006 0.000 2.280 84 N HA 0.052 4.792 4.740 -0.000 0.000 0.192 84 N C 1.002 176.534 175.510 0.037 0.000 1.109 84 N CA 0.804 53.876 53.050 0.037 0.000 0.855 84 N CB 0.613 39.133 38.487 0.054 0.000 0.974 84 N HN 0.198 nan 8.380 nan 0.000 0.482 85 G N -0.908 107.907 108.800 0.025 0.000 2.176 85 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 85 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 85 G C 0.193 175.115 174.900 0.038 0.000 0.979 85 G CA 0.120 45.249 45.100 0.049 0.000 0.641 85 G HN 0.822 nan 8.290 nan 0.000 0.530 86 A N 0.820 123.643 122.820 0.005 0.000 2.404 86 A HA 0.670 4.990 4.320 -0.000 0.000 0.273 86 A C 0.620 178.258 177.584 0.089 0.000 1.144 86 A CA -0.133 51.938 52.037 0.055 0.000 0.806 86 A CB 0.146 19.172 19.000 0.043 0.000 1.080 86 A HN 0.881 nan 8.150 nan 0.000 0.509 87 L N 3.204 124.535 121.223 0.180 0.000 2.290 87 L HA 0.272 4.611 4.340 -0.000 0.000 0.284 87 L C 0.138 177.198 176.870 0.317 0.000 1.078 87 L CA -0.879 54.103 54.840 0.238 0.000 0.815 87 L CB 0.686 42.859 42.059 0.191 0.000 1.162 87 L HN 0.635 nan 8.230 nan 0.000 0.435 88 L N 3.390 124.788 121.223 0.291 0.000 2.513 88 L HA 0.227 4.567 4.340 -0.000 0.000 0.272 88 L C 0.284 177.422 176.870 0.447 0.000 1.187 88 L CA 1.271 56.227 54.840 0.194 0.000 0.895 88 L CB 0.644 42.505 42.059 -0.330 0.000 1.147 88 L HN 0.773 nan 8.230 nan 0.000 0.483 89 T N 3.310 118.157 114.554 0.487 0.000 2.816 89 T HA 0.504 4.854 4.350 -0.000 0.000 0.299 89 T C -1.224 173.763 174.700 0.479 0.000 1.230 89 T CA -0.554 61.850 62.100 0.507 0.000 1.007 89 T CB 1.159 70.287 68.868 0.434 0.000 1.289 89 T HN 0.297 nan 8.240 nan 0.000 0.508 90 V N 3.326 123.389 119.914 0.248 0.000 2.498 90 V HA 0.316 4.436 4.120 -0.000 0.000 0.279 90 V C 0.132 176.304 176.094 0.130 0.000 1.048 90 V CA -0.081 62.266 62.300 0.078 0.000 0.967 90 V CB 1.435 33.058 31.823 -0.334 0.000 0.988 90 V HN 0.983 nan 8.190 nan 0.000 0.473 91 W N 4.264 125.644 121.300 0.134 0.000 3.008 91 W HA 0.446 5.106 4.660 -0.000 0.000 0.273 91 W C 1.234 177.658 176.519 -0.159 0.000 1.012 91 W CA 0.743 58.051 57.345 -0.061 0.000 1.885 91 W CB 0.129 29.611 29.460 0.037 0.000 1.150 91 W HN 0.507 nan 8.180 nan 0.000 0.564 92 A N 1.997 125.104 122.820 0.478 0.000 2.347 92 A HA 0.235 4.555 4.320 -0.000 0.000 0.287 92 A C 0.738 178.411 177.584 0.149 0.000 1.199 92 A CA -0.264 51.957 52.037 0.305 0.000 0.851 92 A CB 0.020 19.303 19.000 0.470 0.000 1.118 92 A HN 0.477 nan 8.150 nan 0.000 0.525 93 L N 2.122 123.328 121.223 -0.029 0.000 2.187 93 L HA -0.139 4.201 4.340 -0.000 0.000 0.213 93 L C 1.855 178.824 176.870 0.165 0.000 1.100 93 L CA 0.924 55.772 54.840 0.013 0.000 0.765 93 L CB -0.752 41.246 42.059 -0.103 0.000 0.904 93 L HN 0.778 nan 8.230 nan 0.000 0.437 94 A N 0.991 123.877 122.820 0.110 0.000 2.511 94 A HA 0.125 4.445 4.320 -0.000 0.000 0.242 94 A C 0.362 177.937 177.584 -0.015 0.000 1.069 94 A CA -0.147 51.917 52.037 0.045 0.000 0.763 94 A CB 0.039 19.051 19.000 0.020 0.000 1.001 94 A HN 0.184 nan 8.150 nan 0.000 0.498 95 K N 1.154 121.444 120.400 -0.183 0.000 2.440 95 K HA 0.137 4.457 4.320 -0.000 0.000 0.270 95 K C 0.257 176.650 176.600 -0.346 0.000 0.980 95 K CA 0.191 56.211 56.287 -0.444 0.000 0.953 95 K CB 0.207 32.532 32.500 -0.291 0.000 0.925 95 K HN 0.751 nan 8.250 nan 0.000 0.497 96 R N -0.147 120.095 120.500 -0.431 0.000 3.878 96 R HA -0.175 4.165 4.340 -0.000 0.000 0.330 96 R C -0.442 175.634 176.300 -0.372 0.000 1.186 96 R CA 0.332 56.199 56.100 -0.388 0.000 0.885 96 R CB -1.653 28.421 30.300 -0.378 0.000 1.377 96 R HN 0.655 nan 8.270 nan 0.000 0.523 97 N N 0.063 118.675 118.700 -0.147 0.000 2.456 97 N HA 0.202 4.941 4.740 -0.000 0.000 0.296 97 N C 0.153 175.745 175.510 0.136 0.000 1.102 97 N CA -0.314 52.721 53.050 -0.025 0.000 0.924 97 N CB 0.541 39.150 38.487 0.203 0.000 1.186 97 N HN 0.052 nan 8.380 nan 0.000 0.492 98 W N 0.993 122.413 121.300 0.200 0.000 2.187 98 W HA 0.070 4.730 4.660 -0.000 0.000 0.348 98 W C 0.355 176.957 176.519 0.139 0.000 1.282 98 W CA -0.501 56.902 57.345 0.097 0.000 1.271 98 W CB 0.274 29.695 29.460 -0.065 0.000 1.170 98 W HN 0.149 nan 8.180 nan 0.000 0.583 99 L N 1.773 123.168 121.223 0.287 0.000 2.360 99 L HA 0.483 4.823 4.340 -0.000 0.000 0.271 99 L C -0.525 176.313 176.870 -0.053 0.000 1.057 99 L CA -0.895 54.091 54.840 0.243 0.000 0.803 99 L CB 0.482 42.649 42.059 0.180 0.000 1.207 99 L HN 0.481 nan 8.230 nan 0.000 0.445 100 W N 0.504 122.014 121.300 0.350 0.000 3.335 100 W HA 0.811 5.470 4.660 -0.000 0.000 0.335 100 W C -0.846 175.911 176.519 0.396 0.000 1.164 100 W CA -0.765 56.795 57.345 0.358 0.000 1.010 100 W CB 1.221 30.939 29.460 0.429 0.000 1.524 100 W HN 0.496 nan 8.180 nan 0.000 0.605 101 A N 1.040 124.266 122.820 0.678 0.000 2.385 101 A HA 0.758 5.078 4.320 -0.000 0.000 0.290 101 A C -2.249 175.614 177.584 0.465 0.000 1.094 101 A CA -0.446 51.890 52.037 0.499 0.000 0.729 101 A CB 0.327 19.519 19.000 0.320 0.000 1.194 101 A HN 0.559 nan 8.150 nan 0.000 0.442 102 Y N 2.728 123.194 120.300 0.277 0.000 2.391 102 Y HA 0.487 5.037 4.550 -0.000 0.000 0.341 102 Y C -2.354 173.594 175.900 0.080 0.000 0.965 102 Y CA -2.053 56.158 58.100 0.185 0.000 1.067 102 Y CB 2.741 41.186 38.460 -0.025 0.000 1.199 102 Y HN 0.504 nan 8.280 nan 0.000 0.450 103 P HA 0.043 nan 4.420 nan 0.000 0.272 103 P C 0.197 177.499 177.300 0.004 0.000 1.223 103 P CA 0.010 63.163 63.100 0.087 0.000 0.784 103 P CB 0.978 32.689 31.700 0.019 0.000 0.923 104 N N 2.053 120.728 118.700 -0.041 0.000 2.094 104 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 104 N C 1.506 176.937 175.510 -0.132 0.000 1.023 104 N CA 1.315 54.318 53.050 -0.079 0.000 0.857 104 N CB -0.862 37.594 38.487 -0.052 0.000 1.013 104 N HN 0.328 nan 8.380 nan 0.000 0.426 105 I N -0.644 119.792 120.570 -0.223 0.000 2.399 105 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 105 I C 0.497 176.444 176.117 -0.284 0.000 1.146 105 I CA 1.322 62.427 61.300 -0.325 0.000 1.412 105 I CB -0.152 37.538 38.000 -0.517 0.000 1.076 105 I HN 0.267 nan 8.210 nan 0.000 0.432 106 Y N -0.956 119.327 120.300 -0.027 0.000 2.555 106 Y HA 0.330 4.879 4.550 -0.000 0.000 0.259 106 Y C 1.538 177.368 175.900 -0.116 0.000 1.179 106 Y CA -0.169 57.888 58.100 -0.073 0.000 1.230 106 Y CB -0.511 37.943 38.460 -0.009 0.000 1.146 106 Y HN 0.260 nan 8.280 nan 0.000 0.526 107 S N -2.663 112.948 115.700 -0.148 0.000 3.009 107 S HA 0.095 4.565 4.470 -0.000 0.000 0.254 107 S C 0.966 175.413 174.600 -0.256 0.000 1.004 107 S CA -0.453 57.386 58.200 -0.602 0.000 1.119 107 S CB -0.118 62.283 63.200 -1.333 0.000 1.075 107 S HN 0.289 nan 8.310 nan 0.000 0.618 108 Q N 2.225 121.969 119.800 -0.093 0.000 2.268 108 Q HA -0.184 4.156 4.340 -0.000 0.000 0.210 108 Q C 1.220 177.227 176.000 0.012 0.000 0.988 108 Q CA 1.892 57.673 55.803 -0.037 0.000 0.883 108 Q CB -0.316 28.405 28.738 -0.028 0.000 0.911 108 Q HN 0.825 nan 8.270 nan 0.000 0.430 109 D N -0.725 119.715 120.400 0.066 0.000 2.355 109 D HA -0.103 4.537 4.640 -0.000 0.000 0.218 109 D C 1.162 177.520 176.300 0.097 0.000 1.004 109 D CA 0.313 54.350 54.000 0.062 0.000 0.880 109 D CB -0.184 40.641 40.800 0.040 0.000 0.911 109 D HN 0.156 nan 8.370 nan 0.000 0.528 110 F N 2.027 121.866 119.950 -0.184 0.000 2.234 110 F HA 0.132 4.659 4.527 -0.000 0.000 0.299 110 F C 2.219 177.891 175.800 -0.212 0.000 1.087 110 F CA 0.797 58.652 58.000 -0.242 0.000 1.340 110 F CB -0.776 38.079 39.000 -0.242 0.000 1.031 110 F HN 0.213 nan 8.300 nan 0.000 0.500 111 G N 0.465 109.286 108.800 0.034 0.000 2.601 111 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.252 111 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.252 111 G C 0.609 175.451 174.900 -0.098 0.000 1.294 111 G CA 0.145 45.210 45.100 -0.058 0.000 0.912 111 G HN 0.231 nan 8.290 nan 0.000 0.574 112 N N 0.862 119.465 118.700 -0.162 0.000 2.635 112 N HA -0.059 4.681 4.740 -0.000 0.000 0.191 112 N C 2.121 177.442 175.510 -0.315 0.000 1.155 112 N CA 1.257 54.163 53.050 -0.239 0.000 0.927 112 N CB -0.490 37.821 38.487 -0.294 0.000 0.976 112 N HN 0.824 nan 8.380 nan 0.000 0.448 113 I N -2.508 117.896 120.570 -0.278 0.000 3.334 113 I HA 0.009 4.178 4.170 -0.000 0.000 0.282 113 I C 1.406 177.268 176.117 -0.424 0.000 1.313 113 I CA 0.666 61.741 61.300 -0.374 0.000 1.396 113 I CB -0.001 37.808 38.000 -0.318 0.000 1.054 113 I HN -0.103 nan 8.210 nan 0.000 0.495 114 R N 0.847 121.184 120.500 -0.271 0.000 2.290 114 R HA 0.223 4.562 4.340 -0.000 0.000 0.197 114 R C -0.108 176.031 176.300 -0.269 0.000 0.913 114 R CA -0.119 55.885 56.100 -0.161 0.000 1.040 114 R CB 0.065 30.367 30.300 0.004 0.000 0.992 114 R HN 0.386 nan 8.270 nan 0.000 0.500 115 N N -0.069 118.395 118.700 -0.394 0.000 2.473 115 N HA 0.187 4.926 4.740 -0.000 0.000 0.291 115 N C -1.134 174.151 175.510 -0.375 0.000 1.083 115 N CA -0.007 52.904 53.050 -0.231 0.000 0.951 115 N CB 1.047 39.437 38.487 -0.163 0.000 1.164 115 N HN -0.037 nan 8.380 nan 0.000 0.480 116 W N 0.195 121.621 121.300 0.211 0.000 2.950 116 W HA 0.431 5.091 4.660 -0.000 0.000 0.340 116 W C 0.206 176.943 176.519 0.363 0.000 1.139 116 W CA -0.831 56.682 57.345 0.281 0.000 1.188 116 W CB 1.612 31.208 29.460 0.226 0.000 1.426 116 W HN 0.164 nan 8.180 nan 0.000 0.531 117 K N 2.985 123.733 120.400 0.580 0.000 2.307 117 K HA 0.557 4.876 4.320 -0.000 0.000 0.263 117 K C -0.998 175.725 176.600 0.205 0.000 0.973 117 K CA -0.428 56.013 56.287 0.258 0.000 0.846 117 K CB 0.730 33.296 32.500 0.110 0.000 1.100 117 K HN 0.586 nan 8.250 nan 0.000 0.438 118 I N 4.138 124.752 120.570 0.073 0.000 2.325 118 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 118 I C 0.105 176.208 176.117 -0.023 0.000 1.019 118 I CA -0.262 60.973 61.300 -0.109 0.000 1.302 118 I CB 1.135 38.980 38.000 -0.257 0.000 1.401 118 I HN 0.606 nan 8.210 nan 0.000 0.485 119 E N 7.348 127.574 120.200 0.044 0.000 2.339 119 E HA 0.481 4.831 4.350 -0.000 0.000 0.262 119 E C -2.549 174.192 176.600 0.235 0.000 0.934 119 E CA -2.117 54.359 56.400 0.126 0.000 0.802 119 E CB 1.898 31.640 29.700 0.070 0.000 1.275 119 E HN 0.278 nan 8.360 nan 0.000 0.427 120 P HA 0.101 nan 4.420 nan 0.000 0.279 120 P C -0.151 177.103 177.300 -0.076 0.000 1.239 120 P CA -0.104 62.945 63.100 -0.085 0.000 0.789 120 P CB 0.742 32.376 31.700 -0.110 0.000 0.933 121 G N 2.041 110.768 108.800 -0.122 0.000 2.486 121 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.272 121 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.272 121 G C 0.893 175.757 174.900 -0.061 0.000 1.426 121 G CA -0.304 44.786 45.100 -0.017 0.000 1.058 121 G HN 0.514 nan 8.290 nan 0.000 0.531 122 K N -0.993 119.369 120.400 -0.064 0.000 2.103 122 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 122 K C 0.247 176.643 176.600 -0.339 0.000 1.052 122 K CA 0.617 56.776 56.287 -0.214 0.000 0.945 122 K CB -0.133 32.189 32.500 -0.296 0.000 0.722 122 K HN 0.596 nan 8.250 nan 0.000 0.443 123 H N -0.340 118.680 119.070 -0.082 0.000 2.472 123 H HA 0.219 4.775 4.556 -0.000 0.000 0.335 123 H C 0.760 175.883 175.328 -0.343 0.000 1.136 123 H CA -0.569 55.349 56.048 -0.217 0.000 1.264 123 H CB 1.637 31.229 29.762 -0.283 0.000 1.486 123 H HN -0.019 nan 8.280 nan 0.000 0.517 124 R N 1.224 121.586 120.500 -0.231 0.000 2.179 124 R HA -0.236 4.104 4.340 -0.000 0.000 0.238 124 R C 0.728 176.823 176.300 -0.340 0.000 1.119 124 R CA 2.216 58.160 56.100 -0.260 0.000 0.915 124 R CB -0.069 30.111 30.300 -0.199 0.000 0.870 124 R HN 0.742 nan 8.270 nan 0.000 0.432 125 E N -1.074 118.876 120.200 -0.417 0.000 2.437 125 E HA 0.018 4.368 4.350 -0.000 0.000 0.189 125 E C -0.660 175.815 176.600 -0.209 0.000 1.054 125 E CA -0.226 55.994 56.400 -0.300 0.000 0.874 125 E CB 0.356 29.978 29.700 -0.130 0.000 1.011 125 E HN 0.214 nan 8.360 nan 0.000 0.474 126 Y N -0.440 119.653 120.300 -0.344 0.000 2.403 126 Y HA 0.439 4.989 4.550 -0.000 0.000 0.323 126 Y C 0.116 175.676 175.900 -0.566 0.000 1.226 126 Y CA -1.517 56.416 58.100 -0.278 0.000 1.235 126 Y CB 0.399 38.806 38.460 -0.089 0.000 1.248 126 Y HN -0.197 nan 8.280 nan 0.000 0.489 127 F N 0.017 120.051 119.950 0.140 0.000 2.640 127 F HA 0.730 5.257 4.527 -0.000 0.000 0.324 127 F C -0.260 175.477 175.800 -0.105 0.000 1.077 127 F CA -1.301 56.664 58.000 -0.059 0.000 0.965 127 F CB 2.072 40.942 39.000 -0.216 0.000 1.351 127 F HN 0.339 nan 8.300 nan 0.000 0.487 128 R N 0.151 120.642 120.500 -0.015 0.000 2.808 128 R HA 0.769 5.109 4.340 -0.000 0.000 0.272 128 R C -2.301 173.831 176.300 -0.281 0.000 0.995 128 R CA -0.726 55.371 56.100 -0.005 0.000 0.917 128 R CB 1.805 32.164 30.300 0.097 0.000 1.217 128 R HN 0.451 nan 8.270 nan 0.000 0.471 129 F N 0.881 120.927 119.950 0.160 0.000 2.449 129 F HA 0.429 4.956 4.527 -0.000 0.000 0.342 129 F C -0.385 175.605 175.800 0.316 0.000 1.127 129 F CA -0.985 57.086 58.000 0.118 0.000 0.975 129 F CB 2.444 41.286 39.000 -0.264 0.000 1.146 129 F HN 0.127 nan 8.300 nan 0.000 0.444 130 V N 3.319 123.562 119.914 0.548 0.000 2.370 130 V HA 0.229 4.348 4.120 -0.000 0.000 0.283 130 V C 0.120 176.556 176.094 0.570 0.000 1.023 130 V CA -1.118 61.481 62.300 0.497 0.000 0.857 130 V CB 1.325 33.334 31.823 0.309 0.000 0.985 130 V HN 0.732 nan 8.190 nan 0.000 0.443 131 N N 3.424 122.371 118.700 0.411 0.000 2.483 131 N HA -0.002 4.738 4.740 -0.000 0.000 0.264 131 N C 1.057 176.518 175.510 -0.080 0.000 1.197 131 N CA 0.223 53.193 53.050 -0.134 0.000 0.927 131 N CB 1.222 39.518 38.487 -0.318 0.000 1.065 131 N HN 0.871 nan 8.380 nan 0.000 0.461 132 Q N 2.406 122.063 119.800 -0.238 0.000 2.050 132 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 132 Q C 1.568 177.376 176.000 -0.320 0.000 0.980 132 Q CA 1.631 57.208 55.803 -0.377 0.000 0.840 132 Q CB -0.030 28.169 28.738 -0.898 0.000 0.898 132 Q HN 0.694 nan 8.270 nan 0.000 0.424 133 S N -0.649 114.861 115.700 -0.316 0.000 2.388 133 S HA 0.035 4.505 4.470 -0.000 0.000 0.223 133 S C 1.807 176.320 174.600 -0.146 0.000 1.034 133 S CA 0.463 58.523 58.200 -0.233 0.000 0.963 133 S CB -0.013 63.037 63.200 -0.250 0.000 0.827 133 S HN 0.454 nan 8.310 nan 0.000 0.481 134 L N 0.274 121.418 121.223 -0.131 0.000 2.477 134 L HA 0.358 4.698 4.340 -0.000 0.000 0.220 134 L C 1.884 178.767 176.870 0.022 0.000 1.106 134 L CA 0.475 55.290 54.840 -0.042 0.000 0.851 134 L CB -0.474 41.585 42.059 -0.001 0.000 0.994 134 L HN 0.547 nan 8.230 nan 0.000 0.462 135 G N 1.044 109.867 108.800 0.038 0.000 2.162 135 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 135 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 135 G C 0.420 175.406 174.900 0.144 0.000 0.976 135 G CA 0.540 45.697 45.100 0.094 0.000 0.655 135 G HN 0.415 nan 8.290 nan 0.000 0.533 136 T N -2.280 112.390 114.554 0.194 0.000 2.881 136 T HA 0.634 4.983 4.350 -0.000 0.000 0.278 136 T C 0.395 175.319 174.700 0.374 0.000 0.982 136 T CA -0.235 62.025 62.100 0.267 0.000 0.989 136 T CB 2.387 71.487 68.868 0.388 0.000 1.058 136 T HN 0.514 nan 8.240 nan 0.000 0.529 137 c N 0.882 119.688 118.600 0.343 0.000 2.454 137 c HA 0.593 5.163 4.570 -0.000 0.000 0.336 137 c C 0.677 174.987 174.090 0.365 0.000 1.189 137 c CA -0.994 55.557 56.329 0.370 0.000 1.877 137 c CB 0.272 42.936 42.510 0.257 0.000 2.348 137 c HN 0.857 nan 8.230 nan 0.000 0.508 138 I N 2.456 123.206 120.570 0.301 0.000 2.634 138 I HA 0.227 4.397 4.170 -0.000 0.000 0.284 138 I C 0.301 176.630 176.117 0.353 0.000 1.124 138 I CA 0.746 62.152 61.300 0.177 0.000 1.417 138 I CB 0.477 38.361 38.000 -0.194 0.000 1.396 138 I HN 0.672 nan 8.210 nan 0.000 0.571 139 E N 5.032 125.424 120.200 0.320 0.000 2.290 139 E HA 0.570 4.920 4.350 -0.000 0.000 0.274 139 E C -1.319 175.491 176.600 0.351 0.000 0.889 139 E CA -0.930 55.654 56.400 0.306 0.000 0.760 139 E CB 1.828 31.635 29.700 0.177 0.000 1.206 139 E HN 0.679 nan 8.360 nan 0.000 0.419 140 A N 4.076 127.085 122.820 0.315 0.000 2.454 140 A HA 0.305 4.625 4.320 -0.000 0.000 0.260 140 A C -1.356 176.399 177.584 0.285 0.000 1.106 140 A CA 0.160 52.376 52.037 0.297 0.000 0.780 140 A CB -0.152 18.935 19.000 0.145 0.000 1.044 140 A HN 0.585 nan 8.150 nan 0.000 0.498 141 Y N 2.581 122.994 120.300 0.188 0.000 2.330 141 Y HA 0.483 5.033 4.550 -0.000 0.000 0.324 141 Y C 0.684 176.755 175.900 0.284 0.000 1.093 141 Y CA 0.446 58.641 58.100 0.159 0.000 1.103 141 Y CB 0.970 39.465 38.460 0.059 0.000 1.183 141 Y HN 1.697 nan 8.280 nan 0.000 0.433 142 G N 4.733 113.375 108.800 -0.264 0.000 2.561 142 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.289 142 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.289 142 G C 0.320 175.246 174.900 0.044 0.000 1.169 142 G CA 0.634 45.666 45.100 -0.114 0.000 0.980 142 G HN 0.674 nan 8.290 nan 0.000 0.550 143 N N 2.717 121.452 118.700 0.058 0.000 2.251 143 N HA 0.407 5.147 4.740 -0.000 0.000 0.217 143 N C 0.706 176.174 175.510 -0.071 0.000 1.124 143 N CA 1.212 54.247 53.050 -0.024 0.000 0.843 143 N CB 0.803 39.243 38.487 -0.079 0.000 1.024 143 N HN 0.969 nan 8.380 nan 0.000 0.501 144 G N -0.664 108.171 108.800 0.059 0.000 2.911 144 G HA2 0.685 4.645 3.960 -0.000 0.000 0.299 144 G HA3 0.685 4.645 3.960 -0.000 0.000 0.299 144 G C -1.512 173.598 174.900 0.350 0.000 1.283 144 G CA -0.485 44.634 45.100 0.031 0.000 0.805 144 G HN 0.026 nan 8.290 nan 0.000 0.548 145 L N 0.714 122.148 121.223 0.352 0.000 2.354 145 L HA 0.716 5.056 4.340 -0.000 0.000 0.269 145 L C -0.116 177.002 176.870 0.414 0.000 1.005 145 L CA -0.918 54.118 54.840 0.325 0.000 0.819 145 L CB 2.015 44.121 42.059 0.079 0.000 1.311 145 L HN 0.708 nan 8.230 nan 0.000 0.423 146 I N -1.179 119.562 120.570 0.285 0.000 3.322 146 I HA 0.632 4.802 4.170 -0.000 0.000 0.313 146 I C -1.154 175.111 176.117 0.248 0.000 1.129 146 I CA -0.836 60.571 61.300 0.179 0.000 0.963 146 I CB 2.454 40.358 38.000 -0.160 0.000 1.273 146 I HN 0.730 nan 8.210 nan 0.000 0.473 147 H N -0.681 118.442 119.070 0.089 0.000 2.589 147 H HA 0.798 5.353 4.556 -0.000 0.000 0.351 147 H C -1.799 173.570 175.328 0.070 0.000 1.074 147 H CA -0.628 55.508 56.048 0.147 0.000 1.203 147 H CB 2.072 31.990 29.762 0.260 0.000 1.558 147 H HN 0.694 nan 8.280 nan 0.000 0.522 148 D N 1.489 121.888 120.400 -0.001 0.000 2.610 148 D HA 0.241 4.880 4.640 -0.000 0.000 0.271 148 D C -0.460 175.843 176.300 0.005 0.000 1.174 148 D CA -0.642 53.300 54.000 -0.097 0.000 0.949 148 D CB 2.403 43.153 40.800 -0.084 0.000 1.430 148 D HN 0.678 nan 8.370 nan 0.000 0.467 149 T N 0.843 115.387 114.554 -0.018 0.000 2.933 149 T HA 0.077 4.427 4.350 -0.000 0.000 0.306 149 T C 0.334 175.064 174.700 0.049 0.000 1.045 149 T CA 0.120 62.231 62.100 0.019 0.000 1.143 149 T CB -0.249 68.619 68.868 -0.001 0.000 1.003 149 T HN 0.284 nan 8.240 nan 0.000 0.540 150 c N 3.665 122.308 118.600 0.072 0.000 2.653 150 c HA 0.487 5.057 4.570 -0.000 0.000 0.421 150 c C 1.067 175.189 174.090 0.054 0.000 1.334 150 c CA -0.303 56.075 56.329 0.082 0.000 1.885 150 c CB -0.371 42.196 42.510 0.096 0.000 2.645 150 c HN 0.901 nan 8.230 nan 0.000 0.601 151 S N 2.942 118.672 115.700 0.050 0.000 2.706 151 S HA 0.337 4.807 4.470 -0.000 0.000 0.270 151 S C 0.296 174.912 174.600 0.028 0.000 1.163 151 S CA -0.717 57.502 58.200 0.032 0.000 1.042 151 S CB 0.421 63.636 63.200 0.024 0.000 1.079 151 S HN 0.656 nan 8.310 nan 0.000 0.474 152 L N 2.980 124.212 121.223 0.015 0.000 2.349 152 L HA -0.038 4.302 4.340 -0.000 0.000 0.220 152 L C 1.489 178.354 176.870 -0.008 0.000 1.130 152 L CA 1.079 55.918 54.840 -0.001 0.000 0.791 152 L CB -0.104 41.941 42.059 -0.024 0.000 0.918 152 L HN 0.668 nan 8.230 nan 0.000 0.444 153 D N -0.170 120.230 120.400 0.001 0.000 2.349 153 D HA 0.002 4.642 4.640 -0.000 0.000 0.215 153 D C 0.466 176.782 176.300 0.027 0.000 1.016 153 D CA 0.429 54.434 54.000 0.008 0.000 0.870 153 D CB 0.268 41.070 40.800 0.003 0.000 0.917 153 D HN 0.301 nan 8.370 nan 0.000 0.524 154 K N 1.470 121.886 120.400 0.026 0.000 2.273 154 K HA 0.112 4.432 4.320 -0.000 0.000 0.287 154 K C 0.914 177.526 176.600 0.019 0.000 1.089 154 K CA -0.336 55.966 56.287 0.025 0.000 0.909 154 K CB 1.838 34.355 32.500 0.028 0.000 1.123 154 K HN -0.078 nan 8.250 nan 0.000 0.473 155 L N 3.715 124.950 121.223 0.020 0.000 2.131 155 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 155 L C 2.013 178.817 176.870 -0.111 0.000 1.092 155 L CA 1.765 56.602 54.840 -0.004 0.000 0.759 155 L CB -0.307 41.751 42.059 -0.001 0.000 0.903 155 L HN 0.768 nan 8.230 nan 0.000 0.435 156 A N -1.487 121.280 122.820 -0.089 0.000 2.186 156 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 156 A C 2.020 179.476 177.584 -0.214 0.000 1.159 156 A CA 1.499 53.455 52.037 -0.135 0.000 0.680 156 A CB -0.497 18.494 19.000 -0.016 0.000 0.787 156 A HN 0.690 nan 8.150 nan 0.000 0.467 157 Q N -0.448 119.270 119.800 -0.136 0.000 2.280 157 Q HA 0.117 4.457 4.340 -0.000 0.000 0.201 157 Q C -0.561 175.369 176.000 -0.116 0.000 0.890 157 Q CA 0.024 55.799 55.803 -0.046 0.000 0.947 157 Q CB 0.463 29.244 28.738 0.072 0.000 1.081 157 Q HN 0.671 nan 8.270 nan 0.000 0.502 158 E N 0.271 120.261 120.200 -0.350 0.000 2.171 158 E HA 0.409 4.758 4.350 -0.000 0.000 0.271 158 E C -1.170 175.063 176.600 -0.611 0.000 0.916 158 E CA -0.345 55.898 56.400 -0.261 0.000 0.774 158 E CB 1.210 30.863 29.700 -0.079 0.000 1.128 158 E HN -0.044 nan 8.360 nan 0.000 0.403 159 F N 0.741 120.681 119.950 -0.015 0.000 2.593 159 F HA 0.342 4.869 4.527 -0.000 0.000 0.320 159 F C 0.398 176.222 175.800 0.041 0.000 1.060 159 F CA -0.889 57.108 58.000 -0.005 0.000 0.940 159 F CB 1.702 40.810 39.000 0.180 0.000 1.268 159 F HN 0.251 nan 8.300 nan 0.000 0.475 160 E N 1.662 121.999 120.200 0.229 0.000 2.179 160 E HA 0.477 4.827 4.350 -0.000 0.000 0.275 160 E C -1.216 175.558 176.600 0.290 0.000 0.945 160 E CA -0.636 55.916 56.400 0.252 0.000 0.792 160 E CB 1.895 31.680 29.700 0.140 0.000 1.125 160 E HN 0.423 nan 8.360 nan 0.000 0.397 161 L N 4.944 126.358 121.223 0.317 0.000 2.297 161 L HA 0.328 4.668 4.340 -0.000 0.000 0.277 161 L C -0.663 176.319 176.870 0.187 0.000 1.040 161 L CA -0.437 54.534 54.840 0.219 0.000 0.867 161 L CB 0.284 42.430 42.059 0.146 0.000 1.244 161 L HN 0.373 nan 8.230 nan 0.000 0.433 162 L N 5.749 127.068 121.223 0.160 0.000 2.319 162 L HA 0.379 4.719 4.340 -0.000 0.000 0.280 162 L C -1.883 175.061 176.870 0.123 0.000 1.099 162 L CA -1.799 53.123 54.840 0.137 0.000 0.828 162 L CB 0.531 42.663 42.059 0.122 0.000 1.150 162 L HN 0.302 nan 8.230 nan 0.000 0.442 163 P HA 0.200 nan 4.420 nan 0.000 0.274 163 P C -0.554 176.801 177.300 0.091 0.000 1.237 163 P CA -0.275 62.884 63.100 0.099 0.000 0.793 163 P CB 1.313 33.065 31.700 0.086 0.000 0.977 164 T N -2.947 111.661 114.554 0.090 0.000 2.907 164 T HA 0.331 4.680 4.350 -0.000 0.000 0.290 164 T C 0.663 175.402 174.700 0.066 0.000 1.066 164 T CA -0.564 61.584 62.100 0.080 0.000 1.012 164 T CB 0.808 69.731 68.868 0.092 0.000 1.184 164 T HN 0.331 nan 8.240 nan 0.000 0.522 165 D N 0.131 120.564 120.400 0.055 0.000 2.378 165 D HA -0.062 4.578 4.640 -0.000 0.000 0.222 165 D C 1.723 178.048 176.300 0.042 0.000 0.980 165 D CA 0.954 54.980 54.000 0.044 0.000 0.907 165 D CB -0.269 40.552 40.800 0.035 0.000 0.899 165 D HN 0.529 nan 8.370 nan 0.000 0.527 166 S N -1.862 113.870 115.700 0.053 0.000 2.502 166 S HA 0.417 4.887 4.470 -0.000 0.000 0.215 166 S C 1.815 176.442 174.600 0.045 0.000 1.009 166 S CA 0.330 58.558 58.200 0.046 0.000 0.908 166 S CB 0.245 63.481 63.200 0.059 0.000 0.801 166 S HN 0.542 nan 8.310 nan 0.000 0.505 167 G N 0.718 109.556 108.800 0.065 0.000 2.231 167 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.206 167 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.206 167 G C 0.330 175.296 174.900 0.111 0.000 0.996 167 G CA -0.089 45.051 45.100 0.065 0.000 0.645 167 G HN 1.143 nan 8.290 nan 0.000 0.498 168 A N -0.275 122.641 122.820 0.161 0.000 2.280 168 A HA 0.884 5.204 4.320 -0.000 0.000 0.268 168 A C 0.712 178.417 177.584 0.201 0.000 1.111 168 A CA 0.443 52.639 52.037 0.264 0.000 0.814 168 A CB 0.769 19.974 19.000 0.342 0.000 1.093 168 A HN 1.839 nan 8.150 nan 0.000 0.498 169 V N -2.462 117.587 119.914 0.225 0.000 3.074 169 V HA 0.820 4.939 4.120 -0.000 0.000 0.314 169 V C -0.514 175.717 176.094 0.227 0.000 1.117 169 V CA -0.801 61.612 62.300 0.189 0.000 1.014 169 V CB 1.424 33.342 31.823 0.159 0.000 1.057 169 V HN 0.653 nan 8.190 nan 0.000 0.438 170 V N 2.930 122.958 119.914 0.191 0.000 2.448 170 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 170 V C -0.231 175.957 176.094 0.156 0.000 1.025 170 V CA -0.357 62.067 62.300 0.207 0.000 0.859 170 V CB 1.587 33.503 31.823 0.155 0.000 0.988 170 V HN 0.771 nan 8.190 nan 0.000 0.431 171 I N 5.131 125.766 120.570 0.109 0.000 2.304 171 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 171 I C 0.178 176.354 176.117 0.099 0.000 1.018 171 I CA -0.136 61.171 61.300 0.012 0.000 1.260 171 I CB 0.792 38.602 38.000 -0.317 0.000 1.390 171 I HN 0.482 nan 8.210 nan 0.000 0.475 172 K N 4.826 125.337 120.400 0.185 0.000 2.182 172 K HA 0.374 4.694 4.320 -0.000 0.000 0.262 172 K C -0.287 176.487 176.600 0.289 0.000 0.957 172 K CA -0.458 55.942 56.287 0.189 0.000 0.842 172 K CB 1.626 34.193 32.500 0.111 0.000 1.099 172 K HN 0.575 nan 8.250 nan 0.000 0.438 173 S N 3.188 119.023 115.700 0.224 0.000 2.474 173 S HA 0.088 4.558 4.470 -0.000 0.000 0.276 173 S C 1.175 175.664 174.600 -0.186 0.000 1.227 173 S CA -0.762 57.447 58.200 0.016 0.000 1.050 173 S CB 0.960 64.206 63.200 0.077 0.000 0.939 173 S HN 0.476 nan 8.310 nan 0.000 0.490 174 V N 5.356 125.026 119.914 -0.408 0.000 2.295 174 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 174 V C 2.751 178.686 176.094 -0.266 0.000 1.049 174 V CA 2.328 64.366 62.300 -0.436 0.000 1.024 174 V CB -1.149 30.228 31.823 -0.743 0.000 0.648 174 V HN 1.032 nan 8.190 nan 0.000 0.447 175 S N -0.464 115.084 115.700 -0.253 0.000 2.382 175 S HA -0.252 4.218 4.470 -0.000 0.000 0.228 175 S C 1.837 176.380 174.600 -0.096 0.000 1.027 175 S CA 1.545 59.656 58.200 -0.148 0.000 0.991 175 S CB -0.298 62.823 63.200 -0.131 0.000 0.823 175 S HN 0.706 nan 8.310 nan 0.000 0.469 176 Q N 0.159 119.907 119.800 -0.086 0.000 2.394 176 Q HA 0.292 4.632 4.340 -0.000 0.000 0.218 176 Q C 1.326 177.310 176.000 -0.028 0.000 0.907 176 Q CA 0.363 56.143 55.803 -0.039 0.000 0.919 176 Q CB 0.254 28.988 28.738 -0.007 0.000 1.051 176 Q HN 0.773 nan 8.270 nan 0.000 0.538 177 G N 1.925 110.704 108.800 -0.035 0.000 2.147 177 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 177 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 177 G C -0.096 174.812 174.900 0.013 0.000 1.005 177 G CA 0.271 45.361 45.100 -0.016 0.000 0.713 177 G HN 0.125 nan 8.290 nan 0.000 0.515 178 R N -1.428 119.091 120.500 0.032 0.000 2.854 178 R HA 0.679 5.019 4.340 -0.000 0.000 0.271 178 R C -0.352 175.998 176.300 0.083 0.000 0.996 178 R CA -0.514 55.616 56.100 0.049 0.000 0.961 178 R CB 1.635 31.960 30.300 0.041 0.000 1.182 178 R HN 0.197 nan 8.270 nan 0.000 0.479 179 C N 1.183 120.534 119.300 0.085 0.000 2.391 179 C HA 0.342 4.802 4.460 -0.000 0.000 0.339 179 C C 0.382 175.444 174.990 0.121 0.000 1.205 179 C CA -0.746 58.338 59.018 0.110 0.000 1.937 179 C CB 1.428 29.236 27.740 0.113 0.000 2.341 179 C HN 0.504 nan 8.230 nan 0.000 0.516 180 V N 4.202 124.187 119.914 0.118 0.000 2.425 180 V HA 0.164 4.284 4.120 -0.000 0.000 0.276 180 V C 0.634 176.951 176.094 0.372 0.000 1.017 180 V CA 0.833 63.215 62.300 0.137 0.000 1.062 180 V CB -0.344 31.399 31.823 -0.132 0.000 0.997 180 V HN 1.038 nan 8.190 nan 0.000 0.476 181 T N 5.838 120.557 114.554 0.275 0.000 2.945 181 T HA 0.781 5.131 4.350 -0.000 0.000 0.286 181 T C -0.604 174.295 174.700 0.331 0.000 1.025 181 T CA -0.314 61.930 62.100 0.241 0.000 1.039 181 T CB 1.519 70.431 68.868 0.073 0.000 1.068 181 T HN 0.725 nan 8.240 nan 0.000 0.497 182 Y N -0.715 119.578 120.300 -0.010 0.000 2.689 182 Y HA 0.586 5.136 4.550 -0.000 0.000 0.333 182 Y C -1.186 174.654 175.900 -0.100 0.000 1.208 182 Y CA -1.522 56.551 58.100 -0.044 0.000 1.055 182 Y CB 1.153 39.568 38.460 -0.075 0.000 1.304 182 Y HN 0.550 nan 8.280 nan 0.000 0.455 183 N N 1.167 119.862 118.700 -0.008 0.000 2.501 183 N HA 0.307 5.047 4.740 -0.000 0.000 0.245 183 N C -2.746 172.725 175.510 -0.066 0.000 0.974 183 N CA -2.164 50.813 53.050 -0.121 0.000 0.941 183 N CB 1.880 40.332 38.487 -0.059 0.000 1.122 183 N HN 0.410 nan 8.380 nan 0.000 0.507 184 P HA -0.102 nan 4.420 nan 0.000 0.216 184 P C 0.304 177.579 177.300 -0.042 0.000 1.150 184 P CA 0.840 63.898 63.100 -0.071 0.000 0.837 184 P CB 0.396 31.998 31.700 -0.163 0.000 0.786 185 V N -0.213 119.653 119.914 -0.081 0.000 2.432 185 V HA 0.441 4.561 4.120 -0.000 0.000 0.275 185 V C 0.319 176.356 176.094 -0.094 0.000 1.043 185 V CA -0.038 62.216 62.300 -0.078 0.000 0.925 185 V CB 1.019 32.793 31.823 -0.082 0.000 0.985 185 V HN 0.032 nan 8.190 nan 0.000 0.466 186 S N 5.591 121.219 115.700 -0.119 0.000 2.536 186 S HA 0.585 5.055 4.470 -0.000 0.000 0.271 186 S C -2.121 172.346 174.600 -0.221 0.000 1.134 186 S CA -0.959 57.136 58.200 -0.176 0.000 0.897 186 S CB 2.398 65.466 63.200 -0.220 0.000 1.094 186 S HN 0.588 nan 8.310 nan 0.000 0.473 187 P HA 0.163 nan 4.420 nan 0.000 0.245 187 P C 0.449 177.552 177.300 -0.328 0.000 1.212 187 P CA 0.336 63.296 63.100 -0.233 0.000 0.774 187 P CB 0.034 31.629 31.700 -0.175 0.000 0.999 188 T N -1.667 112.636 114.554 -0.417 0.000 2.910 188 T HA 0.362 4.712 4.350 -0.000 0.000 0.287 188 T C 0.110 174.481 174.700 -0.547 0.000 1.050 188 T CA -0.491 61.295 62.100 -0.524 0.000 1.011 188 T CB 0.775 69.217 68.868 -0.710 0.000 1.195 188 T HN -0.229 nan 8.240 nan 0.000 0.540 189 Y N 0.728 120.793 120.300 -0.393 0.000 2.529 189 Y HA 0.211 4.760 4.550 -0.000 0.000 0.290 189 Y C 0.148 175.888 175.900 -0.268 0.000 1.177 189 Y CA -0.132 57.770 58.100 -0.331 0.000 1.305 189 Y CB -0.258 37.948 38.460 -0.424 0.000 1.047 189 Y HN 0.498 nan 8.280 nan 0.000 0.522 190 Y N -3.871 116.258 120.300 -0.285 0.000 2.581 190 Y HA 0.775 5.325 4.550 -0.000 0.000 0.345 190 Y C -0.492 175.364 175.900 -0.074 0.000 1.036 190 Y CA -2.263 55.592 58.100 -0.409 0.000 1.042 190 Y CB 0.912 38.773 38.460 -0.998 0.000 1.289 190 Y HN -0.359 nan 8.280 nan 0.000 0.471 191 S N 0.746 116.601 115.700 0.258 0.000 2.565 191 S HA 0.570 5.040 4.470 -0.000 0.000 0.290 191 S C -0.675 174.205 174.600 0.467 0.000 1.150 191 S CA -0.810 57.550 58.200 0.267 0.000 1.058 191 S CB 1.418 64.763 63.200 0.242 0.000 1.032 191 S HN 0.703 nan 8.310 nan 0.000 0.510 192 T N 2.229 116.978 114.554 0.324 0.000 2.856 192 T HA 0.435 4.785 4.350 -0.000 0.000 0.292 192 T C -0.324 174.403 174.700 0.045 0.000 0.980 192 T CA -0.419 61.779 62.100 0.163 0.000 1.091 192 T CB 0.777 69.695 68.868 0.084 0.000 0.936 192 T HN 0.309 nan 8.240 nan 0.000 0.503 193 V N 4.140 123.975 119.914 -0.132 0.000 2.417 193 V HA 0.677 4.796 4.120 -0.000 0.000 0.291 193 V C 0.572 176.582 176.094 -0.141 0.000 1.024 193 V CA -0.655 61.630 62.300 -0.026 0.000 0.861 193 V CB 1.452 33.276 31.823 0.003 0.000 0.985 193 V HN 1.176 nan 8.190 nan 0.000 0.436 194 T N 2.754 117.282 114.554 -0.042 0.000 2.716 194 T HA 0.802 5.152 4.350 -0.000 0.000 0.286 194 T C -0.961 173.742 174.700 0.005 0.000 1.052 194 T CA -0.868 61.184 62.100 -0.080 0.000 1.024 194 T CB 1.704 70.514 68.868 -0.097 0.000 1.349 194 T HN 0.307 nan 8.240 nan 0.000 0.525 195 L N 1.530 122.755 121.223 0.003 0.000 2.386 195 L HA 0.789 5.129 4.340 -0.000 0.000 0.271 195 L C -0.317 176.567 176.870 0.023 0.000 0.993 195 L CA -0.683 54.181 54.840 0.041 0.000 0.819 195 L CB 2.139 44.235 42.059 0.062 0.000 1.294 195 L HN 1.177 nan 8.230 nan 0.000 0.414 196 S N -0.402 115.318 115.700 0.033 0.000 2.636 196 S HA 0.383 4.853 4.470 -0.000 0.000 0.268 196 S C -0.706 173.909 174.600 0.024 0.000 1.159 196 S CA -0.918 57.292 58.200 0.017 0.000 0.815 196 S CB 1.307 64.509 63.200 0.003 0.000 1.130 196 S HN 0.424 nan 8.310 nan 0.000 0.471 197 T N 1.657 116.219 114.554 0.013 0.000 2.867 197 T HA 0.091 4.441 4.350 -0.000 0.000 0.290 197 T C 0.313 175.027 174.700 0.023 0.000 1.025 197 T CA 0.167 62.276 62.100 0.015 0.000 1.146 197 T CB -0.913 67.959 68.868 0.006 0.000 1.024 197 T HN 0.737 nan 8.240 nan 0.000 0.519 198 C N 4.944 124.262 119.300 0.031 0.000 2.459 198 C HA 0.228 4.688 4.460 -0.000 0.000 0.358 198 C C 1.357 176.365 174.990 0.031 0.000 1.162 198 C CA -0.816 58.227 59.018 0.042 0.000 1.559 198 C CB -1.809 25.961 27.740 0.051 0.000 2.132 198 C HN 0.968 nan 8.230 nan 0.000 0.536 199 D N -0.219 120.196 120.400 0.024 0.000 2.513 199 D HA 0.218 4.858 4.640 -0.000 0.000 0.222 199 D C 1.329 177.638 176.300 0.014 0.000 1.210 199 D CA 0.268 54.278 54.000 0.015 0.000 0.825 199 D CB -0.333 40.469 40.800 0.003 0.000 1.037 199 D HN 0.651 nan 8.370 nan 0.000 0.506 200 G N 0.351 109.167 108.800 0.025 0.000 2.321 200 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.287 200 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.287 200 G C 0.603 175.500 174.900 -0.005 0.000 1.018 200 G CA 0.194 45.308 45.100 0.024 0.000 0.855 200 G HN 0.869 nan 8.290 nan 0.000 0.507 201 A N -0.059 122.746 122.820 -0.026 0.000 2.462 201 A HA 0.667 4.987 4.320 -0.000 0.000 0.243 201 A C 1.070 178.598 177.584 -0.093 0.000 1.076 201 A CA 1.122 53.126 52.037 -0.055 0.000 0.773 201 A CB 0.355 19.315 19.000 -0.066 0.000 1.010 201 A HN 1.756 nan 8.150 nan 0.000 0.493 202 T N 0.480 114.977 114.554 -0.094 0.000 3.317 202 T HA 0.513 4.863 4.350 -0.000 0.000 0.361 202 T C -0.680 173.946 174.700 -0.124 0.000 1.499 202 T CA -0.697 61.328 62.100 -0.126 0.000 1.529 202 T CB 0.237 69.060 68.868 -0.075 0.000 0.997 202 T HN 0.593 nan 8.240 nan 0.000 0.624 203 E N 2.092 122.197 120.200 -0.158 0.000 2.281 203 E HA 0.403 4.753 4.350 -0.000 0.000 0.262 203 E C -2.064 174.440 176.600 -0.160 0.000 0.933 203 E CA -2.570 53.752 56.400 -0.131 0.000 0.809 203 E CB 1.850 31.484 29.700 -0.110 0.000 1.242 203 E HN 0.081 nan 8.360 nan 0.000 0.418 204 P HA -0.057 nan 4.420 nan 0.000 0.218 204 P C 0.963 178.180 177.300 -0.139 0.000 1.148 204 P CA 1.265 64.294 63.100 -0.119 0.000 0.822 204 P CB 0.312 31.961 31.700 -0.085 0.000 0.784 205 L N -2.890 118.252 121.223 -0.135 0.000 2.664 205 L HA 0.254 4.594 4.340 -0.000 0.000 0.233 205 L C 1.082 177.854 176.870 -0.163 0.000 1.113 205 L CA -0.137 54.624 54.840 -0.131 0.000 0.896 205 L CB 0.353 42.355 42.059 -0.095 0.000 1.163 205 L HN -0.171 nan 8.230 nan 0.000 0.497 206 R N 0.648 121.027 120.500 -0.203 0.000 2.531 206 R HA 0.297 4.637 4.340 -0.000 0.000 0.293 206 R C -1.857 174.253 176.300 -0.315 0.000 1.124 206 R CA -0.292 55.673 56.100 -0.226 0.000 0.945 206 R CB 1.488 31.705 30.300 -0.139 0.000 1.195 206 R HN -0.160 nan 8.270 nan 0.000 0.433 207 D N 2.296 122.377 120.400 -0.533 0.000 2.732 207 D HA 0.218 4.857 4.640 -0.000 0.000 0.229 207 D C -0.404 175.581 176.300 -0.525 0.000 1.152 207 D CA -0.289 53.329 54.000 -0.636 0.000 0.854 207 D CB 2.344 42.529 40.800 -1.024 0.000 1.590 207 D HN 0.626 nan 8.370 nan 0.000 0.468 208 Q N 0.337 120.014 119.800 -0.204 0.000 2.149 208 Q HA 0.152 4.492 4.340 -0.000 0.000 0.221 208 Q C 0.021 176.111 176.000 0.151 0.000 0.807 208 Q CA -0.112 55.730 55.803 0.065 0.000 1.000 208 Q CB 1.293 30.081 28.738 0.082 0.000 1.157 208 Q HN 0.510 nan 8.270 nan 0.000 0.487 209 T N -2.078 112.471 114.554 -0.009 0.000 2.829 209 T HA 0.527 4.877 4.350 -0.000 0.000 0.282 209 T C -0.826 173.712 174.700 -0.271 0.000 0.990 209 T CA -0.492 61.614 62.100 0.010 0.000 1.028 209 T CB 0.870 69.757 68.868 0.032 0.000 0.951 209 T HN 0.097 nan 8.240 nan 0.000 0.460 210 W N 1.386 122.626 121.300 -0.100 0.000 2.902 210 W HA 0.656 5.316 4.660 -0.000 0.000 0.346 210 W C -1.371 175.072 176.519 -0.127 0.000 1.139 210 W CA -1.122 56.053 57.345 -0.282 0.000 1.139 210 W CB 1.321 30.651 29.460 -0.217 0.000 1.439 210 W HN 0.553 nan 8.180 nan 0.000 0.558 211 Y N 1.187 121.624 120.300 0.230 0.000 2.393 211 Y HA 0.526 5.076 4.550 -0.000 0.000 0.341 211 Y C -0.046 175.935 175.900 0.134 0.000 0.988 211 Y CA -2.054 56.130 58.100 0.141 0.000 1.078 211 Y CB 0.698 39.212 38.460 0.091 0.000 1.203 211 Y HN 0.003 nan 8.280 nan 0.000 0.453 212 L N 3.839 125.215 121.223 0.255 0.000 2.312 212 L HA 0.656 4.996 4.340 -0.000 0.000 0.287 212 L C 0.316 177.280 176.870 0.157 0.000 1.091 212 L CA -0.285 54.653 54.840 0.163 0.000 0.846 212 L CB -0.180 41.943 42.059 0.107 0.000 1.219 212 L HN 0.775 nan 8.230 nan 0.000 0.439 213 A N 5.550 128.469 122.820 0.164 0.000 2.387 213 A HA 0.931 5.251 4.320 -0.000 0.000 0.298 213 A C -2.623 175.034 177.584 0.121 0.000 1.165 213 A CA -1.846 50.275 52.037 0.139 0.000 0.814 213 A CB 1.100 20.199 19.000 0.165 0.000 1.357 213 A HN 0.364 nan 8.150 nan 0.000 0.443 214 P HA 0.211 nan 4.420 nan 0.000 0.268 214 P C -2.460 174.904 177.300 0.107 0.000 1.208 214 P CA -0.642 62.513 63.100 0.092 0.000 0.777 214 P CB -0.106 31.635 31.700 0.068 0.000 0.875 215 P HA 0.016 nan 4.420 nan 0.000 0.274 215 P C -0.702 176.641 177.300 0.072 0.000 1.256 215 P CA -0.094 63.078 63.100 0.119 0.000 0.795 215 P CB 0.381 32.176 31.700 0.159 0.000 1.038 216 V N -0.076 119.864 119.914 0.044 0.000 2.299 216 V HA 0.470 4.590 4.120 -0.000 0.000 0.255 216 V C 0.138 176.230 176.094 -0.004 0.000 1.100 216 V CA -0.002 62.308 62.300 0.017 0.000 0.938 216 V CB -0.987 30.838 31.823 0.003 0.000 1.139 216 V HN 0.310 nan 8.190 nan 0.000 0.490 217 L N 1.811 123.039 121.223 0.008 0.000 2.600 217 L HA 0.582 4.922 4.340 -0.000 0.000 0.257 217 L C -0.042 176.832 176.870 0.007 0.000 1.048 217 L CA -0.798 54.041 54.840 -0.001 0.000 0.869 217 L CB 2.555 44.622 42.059 0.013 0.000 1.482 217 L HN 0.394 nan 8.230 nan 0.000 0.408 218 E N 0.684 120.886 120.200 0.002 0.000 2.373 218 E HA 0.492 4.842 4.350 -0.000 0.000 0.267 218 E C -0.699 175.911 176.600 0.016 0.000 1.032 218 E CA -0.268 56.136 56.400 0.005 0.000 0.889 218 E CB 1.545 31.245 29.700 -0.000 0.000 0.984 218 E HN 0.540 nan 8.360 nan 0.000 0.425 219 A N 2.561 125.390 122.820 0.016 0.000 2.350 219 A HA 0.501 4.821 4.320 -0.000 0.000 0.324 219 A C -0.503 177.091 177.584 0.017 0.000 1.118 219 A CA -0.618 51.431 52.037 0.022 0.000 0.783 219 A CB 1.547 20.560 19.000 0.023 0.000 1.236 219 A HN 0.504 nan 8.150 nan 0.000 0.457 220 T N 1.969 116.535 114.554 0.019 0.000 2.771 220 T HA 0.577 4.927 4.350 -0.000 0.000 0.281 220 T C 0.329 175.038 174.700 0.015 0.000 0.982 220 T CA 0.109 62.218 62.100 0.015 0.000 0.978 220 T CB 1.353 70.231 68.868 0.016 0.000 0.930 220 T HN 1.092 nan 8.240 nan 0.000 0.447 221 A N 2.391 125.218 122.820 0.012 0.000 2.488 221 A HA 0.398 4.718 4.320 -0.000 0.000 0.249 221 A C 1.168 178.758 177.584 0.010 0.000 1.083 221 A CA -0.489 51.555 52.037 0.011 0.000 0.768 221 A CB -0.118 18.887 19.000 0.008 0.000 1.017 221 A HN 1.011 nan 8.150 nan 0.000 0.496 222 V N 1.209 121.130 119.914 0.011 0.000 3.121 222 V HA 0.145 4.265 4.120 -0.000 0.000 0.344 222 V C 0.572 176.671 176.094 0.008 0.000 1.390 222 V CA -0.409 61.897 62.300 0.010 0.000 1.177 222 V CB -1.629 30.200 31.823 0.011 0.000 1.163 222 V HN 0.869 nan 8.190 nan 0.000 0.484 223 N N 0.000 118.705 118.700 0.008 0.000 1.763 223 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 223 N CA 0.000 53.054 53.050 0.006 0.000 0.885 223 N CB 0.000 38.490 38.487 0.006 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667