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 3mk3_1_j DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.006 123.706 118.700 -0.001 0.000 2.509 2 N HA 0.806 5.546 4.740 0.000 0.000 0.287 2 N C -1.321 174.189 175.510 -0.001 0.000 1.121 2 N CA -0.679 52.371 53.050 -0.001 0.000 0.977 2 N CB 1.591 40.077 38.487 -0.001 0.000 1.167 2 N HN 0.636 nan 8.380 nan 0.000 0.476 3 I N 0.999 121.569 120.570 -0.001 0.000 2.730 3 I HA 0.358 4.528 4.170 0.000 0.000 0.298 3 I C -0.711 175.406 176.117 -0.000 0.000 1.089 3 I CA -1.001 60.298 61.300 -0.001 0.000 1.041 3 I CB 2.207 40.206 38.000 -0.000 0.000 1.235 3 I HN 0.516 nan 8.210 nan 0.000 0.423 4 I N 5.328 125.897 120.570 -0.000 0.000 2.382 4 I HA 0.347 4.517 4.170 0.000 0.000 0.285 4 I C -0.621 175.496 176.117 0.000 0.000 1.007 4 I CA -0.678 60.622 61.300 -0.000 0.000 1.142 4 I CB 1.060 39.060 38.000 -0.000 0.000 1.289 4 I HN 0.370 nan 8.210 nan 0.000 0.453 5 K N 5.631 126.031 120.400 0.000 0.000 2.274 5 K HA 0.763 5.083 4.320 0.000 0.000 0.262 5 K C -0.497 176.103 176.600 0.001 0.000 0.961 5 K CA -0.528 55.760 56.287 0.001 0.000 0.833 5 K CB 2.835 35.335 32.500 0.000 0.000 1.102 5 K HN 0.631 nan 8.250 nan 0.000 0.436 6 A N 2.790 125.611 122.820 0.001 0.000 2.256 6 A HA 0.359 4.679 4.320 0.000 0.000 0.318 6 A C -0.395 177.190 177.584 0.001 0.000 1.103 6 A CA -0.698 51.340 52.037 0.001 0.000 0.860 6 A CB 0.673 19.674 19.000 0.002 0.000 1.182 6 A HN 0.869 nan 8.150 nan 0.000 0.501 7 N N -0.673 118.028 118.700 0.002 0.000 2.404 7 N HA 0.355 5.095 4.740 0.000 0.000 0.297 7 N C 0.711 176.222 175.510 0.002 0.000 1.163 7 N CA -0.086 52.965 53.050 0.001 0.000 0.864 7 N CB 1.954 40.442 38.487 0.001 0.000 1.247 7 N HN 0.475 nan 8.380 nan 0.000 0.510 8 V N -0.344 119.570 119.914 0.001 0.000 3.129 8 V HA 0.315 4.435 4.120 0.000 0.000 0.259 8 V C 0.943 177.037 176.094 0.001 0.000 1.116 8 V CA 0.310 62.611 62.300 0.001 0.000 1.127 8 V CB -0.855 30.968 31.823 -0.000 0.000 0.742 8 V HN 0.592 nan 8.190 nan 0.000 0.474 9 A N 0.641 123.461 122.820 0.001 0.000 2.450 9 A HA 0.769 5.089 4.320 0.000 0.000 0.255 9 A C 0.414 178.000 177.584 0.003 0.000 1.096 9 A CA 0.466 52.504 52.037 0.002 0.000 0.778 9 A CB 0.037 19.037 19.000 0.001 0.000 1.031 9 A HN 1.762 nan 8.150 nan 0.000 0.494 10 A N 4.552 127.374 122.820 0.004 0.000 2.913 10 A HA 0.571 4.891 4.320 0.000 0.000 0.284 10 A C -2.121 175.467 177.584 0.007 0.000 1.273 10 A CA -0.466 51.574 52.037 0.005 0.000 0.899 10 A CB 0.554 19.557 19.000 0.006 0.000 1.444 10 A HN 0.508 nan 8.150 nan 0.000 0.586 11 P HA -0.046 nan 4.420 nan 0.000 0.218 11 P C 0.288 177.593 177.300 0.008 0.000 1.152 11 P CA 1.123 64.227 63.100 0.006 0.000 0.826 11 P CB 0.244 31.947 31.700 0.004 0.000 0.790 12 D N 0.010 120.414 120.400 0.006 0.000 2.332 12 D HA 0.179 4.819 4.640 0.000 0.000 0.244 12 D C 0.791 177.096 176.300 0.009 0.000 1.136 12 D CA 0.247 54.251 54.000 0.005 0.000 0.884 12 D CB -0.152 40.649 40.800 0.002 0.000 0.906 12 D HN 0.169 nan 8.370 nan 0.000 0.520 13 A N 0.228 123.056 122.820 0.014 0.000 2.293 13 A HA 0.751 5.071 4.320 0.000 0.000 0.302 13 A C 0.542 178.148 177.584 0.037 0.000 1.119 13 A CA -0.535 51.516 52.037 0.023 0.000 0.823 13 A CB 0.695 19.709 19.000 0.024 0.000 1.097 13 A HN 0.193 nan 8.150 nan 0.000 0.491 14 R N 0.861 121.395 120.500 0.058 0.000 2.409 14 R HA 0.636 4.976 4.340 0.000 0.000 0.313 14 R C -1.288 175.131 176.300 0.198 0.000 0.953 14 R CA -0.428 55.737 56.100 0.108 0.000 0.849 14 R CB 0.761 31.101 30.300 0.066 0.000 1.171 14 R HN 0.945 nan 8.270 nan 0.000 0.458 15 V N 1.257 121.268 119.914 0.160 0.000 2.628 15 V HA 0.870 4.991 4.120 0.000 0.000 0.306 15 V C 0.202 176.268 176.094 -0.047 0.000 1.045 15 V CA -0.952 61.395 62.300 0.078 0.000 0.905 15 V CB 1.917 33.747 31.823 0.011 0.000 0.997 15 V HN 1.106 nan 8.190 nan 0.000 0.436 16 A N 5.509 128.173 122.820 -0.260 0.000 2.318 16 A HA 0.866 5.186 4.320 0.000 0.000 0.324 16 A C -0.730 176.674 177.584 -0.300 0.000 1.170 16 A CA -0.496 51.241 52.037 -0.500 0.000 0.810 16 A CB 0.566 18.923 19.000 -1.071 0.000 1.198 16 A HN 0.761 nan 8.150 nan 0.000 0.484 17 I N 2.491 122.901 120.570 -0.266 0.000 2.354 17 I HA 0.341 4.511 4.170 0.000 0.000 0.292 17 I C 0.218 176.169 176.117 -0.278 0.000 0.989 17 I CA -0.329 60.826 61.300 -0.243 0.000 1.188 17 I CB 2.167 40.028 38.000 -0.232 0.000 1.342 17 I HN 0.715 nan 8.210 nan 0.000 0.457 18 T N 5.034 119.438 114.554 -0.250 0.000 2.758 18 T HA 0.658 5.008 4.350 0.000 0.000 0.285 18 T C -0.373 174.163 174.700 -0.273 0.000 0.981 18 T CA -0.579 61.377 62.100 -0.240 0.000 0.965 18 T CB 1.260 70.030 68.868 -0.165 0.000 0.927 18 T HN 0.297 nan 8.240 nan 0.000 0.448 19 I N 2.319 122.667 120.570 -0.370 0.000 2.530 19 I HA 0.571 4.741 4.170 0.000 0.000 0.297 19 I C 0.335 176.369 176.117 -0.139 0.000 1.011 19 I CA -1.397 59.673 61.300 -0.383 0.000 1.107 19 I CB 1.990 39.485 38.000 -0.841 0.000 1.285 19 I HN 0.871 nan 8.210 nan 0.000 0.436 20 A N 6.062 128.873 122.820 -0.016 0.000 2.320 20 A HA 0.318 4.638 4.320 0.000 0.000 0.287 20 A C 1.203 178.972 177.584 0.310 0.000 1.181 20 A CA -0.532 51.594 52.037 0.148 0.000 0.831 20 A CB 0.322 19.394 19.000 0.120 0.000 1.102 20 A HN 0.925 nan 8.150 nan 0.000 0.513 21 R N 2.548 123.304 120.500 0.428 0.000 2.153 21 R HA -0.001 4.339 4.340 0.000 0.000 0.218 21 R C 0.141 176.663 176.300 0.369 0.000 1.072 21 R CA 0.253 56.624 56.100 0.451 0.000 0.990 21 R CB -0.196 30.270 30.300 0.277 0.000 0.889 21 R HN 0.466 nan 8.270 nan 0.000 0.452 22 F N 3.806 123.848 119.950 0.154 0.000 2.602 22 F HA 0.038 4.565 4.527 0.000 0.000 0.385 22 F C 0.127 176.005 175.800 0.130 0.000 1.063 22 F CA 0.074 58.147 58.000 0.121 0.000 1.233 22 F CB -0.110 38.957 39.000 0.111 0.000 1.067 22 F HN 0.297 nan 8.300 nan 0.000 0.564 23 N N 2.582 121.626 118.700 0.574 0.000 2.882 23 N HA -0.271 4.469 4.740 0.000 0.000 0.249 23 N C 1.378 177.046 175.510 0.263 0.000 1.079 23 N CA 1.192 54.395 53.050 0.256 0.000 0.800 23 N CB -1.322 37.170 38.487 0.009 0.000 1.124 23 N HN 0.854 nan 8.380 nan 0.000 0.557 24 Q N -0.792 119.188 119.800 0.300 0.000 2.234 24 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 24 Q C 1.797 177.940 176.000 0.238 0.000 0.980 24 Q CA 1.443 57.414 55.803 0.279 0.000 0.869 24 Q CB -0.506 28.388 28.738 0.260 0.000 0.912 24 Q HN 0.474 nan 8.270 nan 0.000 0.436 25 F N 0.939 120.955 119.950 0.110 0.000 2.184 25 F HA -0.191 4.336 4.527 0.000 0.000 0.301 25 F C 1.567 177.406 175.800 0.067 0.000 1.076 25 F CA 1.583 59.630 58.000 0.078 0.000 1.295 25 F CB 0.060 39.100 39.000 0.066 0.000 1.026 25 F HN 0.102 nan 8.300 nan 0.000 0.494 26 I N -0.513 120.224 120.570 0.279 0.000 2.556 26 I HA -0.181 3.989 4.170 0.000 0.000 0.251 26 I C 1.879 178.035 176.117 0.065 0.000 1.105 26 I CA 0.423 61.817 61.300 0.156 0.000 1.436 26 I CB -0.466 37.638 38.000 0.173 0.000 1.139 26 I HN -0.023 nan 8.210 nan 0.000 0.438 27 N N 1.138 119.894 118.700 0.094 0.000 2.272 27 N HA -0.203 4.538 4.740 0.000 0.000 0.185 27 N C 1.268 176.812 175.510 0.056 0.000 1.014 27 N CA 1.298 54.384 53.050 0.061 0.000 0.870 27 N CB -0.453 38.096 38.487 0.103 0.000 0.975 27 N HN 0.339 nan 8.380 nan 0.000 0.433 28 D N 0.125 120.578 120.400 0.089 0.000 2.092 28 D HA -0.104 4.536 4.640 0.000 0.000 0.193 28 D C 1.887 178.188 176.300 0.002 0.000 0.994 28 D CA 0.923 54.971 54.000 0.079 0.000 0.828 28 D CB -0.407 40.414 40.800 0.035 0.000 0.963 28 D HN 0.106 nan 8.370 nan 0.000 0.450 29 S N -0.287 115.388 115.700 -0.041 0.000 2.382 29 S HA -0.118 4.352 4.470 0.000 0.000 0.228 29 S C 1.927 176.506 174.600 -0.035 0.000 1.027 29 S CA 0.328 58.499 58.200 -0.047 0.000 0.991 29 S CB -0.248 62.915 63.200 -0.061 0.000 0.823 29 S HN 0.037 nan 8.310 nan 0.000 0.469 30 L N 1.321 122.524 121.223 -0.033 0.000 2.043 30 L HA -0.069 4.271 4.340 0.000 0.000 0.212 30 L C 2.211 179.041 176.870 -0.067 0.000 1.075 30 L CA 1.497 56.307 54.840 -0.049 0.000 0.752 30 L CB -1.070 40.954 42.059 -0.058 0.000 0.891 30 L HN 0.370 nan 8.230 nan 0.000 0.432 31 L N -0.459 120.721 121.223 -0.072 0.000 1.948 31 L HA -0.211 4.129 4.340 0.000 0.000 0.212 31 L C 2.199 179.036 176.870 -0.054 0.000 1.074 31 L CA 1.888 56.675 54.840 -0.090 0.000 0.753 31 L CB -1.274 40.730 42.059 -0.091 0.000 0.888 31 L HN 0.299 nan 8.230 nan 0.000 0.432 32 D N -0.174 120.209 120.400 -0.028 0.000 2.242 32 D HA -0.250 4.390 4.640 0.000 0.000 0.190 32 D C 2.029 178.313 176.300 -0.026 0.000 1.012 32 D CA 1.686 55.674 54.000 -0.020 0.000 0.875 32 D CB -0.807 39.982 40.800 -0.017 0.000 0.922 32 D HN 0.573 nan 8.370 nan 0.000 0.448 33 G N 0.603 109.384 108.800 -0.031 0.000 2.459 33 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 33 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 33 G C 1.757 176.637 174.900 -0.033 0.000 1.183 33 G CA 1.875 46.958 45.100 -0.029 0.000 0.776 33 G HN 0.466 nan 8.290 nan 0.000 0.552 34 A N 0.155 122.947 122.820 -0.047 0.000 1.865 34 A HA -0.003 4.317 4.320 0.000 0.000 0.217 34 A C 2.657 180.215 177.584 -0.044 0.000 1.191 34 A CA 2.423 54.429 52.037 -0.053 0.000 0.623 34 A CB -0.881 18.072 19.000 -0.078 0.000 0.826 34 A HN 0.382 nan 8.150 nan 0.000 0.444 35 V N 0.694 120.581 119.914 -0.045 0.000 2.255 35 V HA -0.331 3.789 4.120 0.000 0.000 0.247 35 V C 2.331 178.412 176.094 -0.021 0.000 1.051 35 V CA 2.667 64.947 62.300 -0.033 0.000 1.018 35 V CB -1.219 30.589 31.823 -0.026 0.000 0.641 35 V HN 0.776 nan 8.190 nan 0.000 0.445 36 D N 0.444 120.833 120.400 -0.018 0.000 2.103 36 D HA -0.223 4.417 4.640 0.000 0.000 0.190 36 D C 2.087 178.379 176.300 -0.013 0.000 0.997 36 D CA 1.921 55.914 54.000 -0.013 0.000 0.833 36 D CB -0.288 40.505 40.800 -0.012 0.000 0.961 36 D HN 0.386 nan 8.370 nan 0.000 0.447 37 A N 0.444 123.254 122.820 -0.016 0.000 1.870 37 A HA -0.242 4.078 4.320 0.000 0.000 0.219 37 A C 2.466 180.043 177.584 -0.012 0.000 1.224 37 A CA 2.069 54.098 52.037 -0.014 0.000 0.650 37 A CB -1.349 17.640 19.000 -0.018 0.000 0.836 37 A HN 0.433 nan 8.150 nan 0.000 0.454 38 L N -0.704 120.510 121.223 -0.016 0.000 1.976 38 L HA -0.308 4.033 4.340 0.000 0.000 0.223 38 L C 3.134 180.001 176.870 -0.006 0.000 1.081 38 L CA 2.644 57.476 54.840 -0.012 0.000 0.784 38 L CB -1.301 40.748 42.059 -0.017 0.000 0.896 38 L HN 0.781 nan 8.230 nan 0.000 0.438 39 T N -1.902 112.648 114.554 -0.006 0.000 2.612 39 T HA -0.292 4.058 4.350 0.000 0.000 0.259 39 T C 1.928 176.627 174.700 -0.001 0.000 1.065 39 T CA 1.347 63.446 62.100 -0.002 0.000 1.167 39 T CB -0.553 68.314 68.868 -0.001 0.000 0.863 39 T HN 0.276 nan 8.240 nan 0.000 0.407 40 R N 0.413 120.911 120.500 -0.003 0.000 2.103 40 R HA -0.070 4.270 4.340 0.000 0.000 0.242 40 R C 2.283 178.582 176.300 -0.002 0.000 1.142 40 R CA 1.747 57.846 56.100 -0.002 0.000 0.960 40 R CB -0.281 30.017 30.300 -0.003 0.000 0.858 40 R HN 0.471 nan 8.270 nan 0.000 0.439 41 I N -0.697 119.871 120.570 -0.003 0.000 2.685 41 I HA 0.067 4.237 4.170 0.000 0.000 0.251 41 I C 2.235 178.351 176.117 -0.002 0.000 1.102 41 I CA 1.279 62.577 61.300 -0.003 0.000 1.442 41 I CB -1.134 36.864 38.000 -0.004 0.000 1.194 41 I HN 0.367 nan 8.210 nan 0.000 0.448 42 G N -0.373 108.426 108.800 -0.002 0.000 2.920 42 G HA2 -0.075 3.885 3.960 0.000 0.000 0.208 42 G HA3 -0.075 3.885 3.960 0.000 0.000 0.208 42 G C 0.817 175.718 174.900 0.001 0.000 1.159 42 G CA 0.119 45.219 45.100 -0.000 0.000 0.784 42 G HN 0.360 nan 8.290 nan 0.000 0.535 43 Q N -1.492 118.309 119.800 0.001 0.000 2.489 43 Q HA -0.164 4.176 4.340 0.000 0.000 0.259 43 Q C 0.384 176.387 176.000 0.004 0.000 0.934 43 Q CA 0.380 56.184 55.803 0.003 0.000 1.131 43 Q CB -2.191 26.548 28.738 0.003 0.000 1.472 43 Q HN 0.276 nan 8.270 nan 0.000 0.560 44 V N 1.277 121.194 119.914 0.005 0.000 2.572 44 V HA 0.093 4.213 4.120 0.000 0.000 0.291 44 V C 0.885 176.985 176.094 0.009 0.000 1.039 44 V CA -0.122 62.183 62.300 0.008 0.000 1.055 44 V CB 1.196 33.024 31.823 0.009 0.000 0.969 44 V HN 0.032 nan 8.190 nan 0.000 0.482 45 K N 4.633 125.040 120.400 0.012 0.000 2.339 45 K HA 0.074 4.394 4.320 0.000 0.000 0.286 45 K C 0.987 177.597 176.600 0.016 0.000 1.050 45 K CA -0.136 56.159 56.287 0.012 0.000 0.956 45 K CB 0.726 33.233 32.500 0.011 0.000 0.990 45 K HN 0.847 nan 8.250 nan 0.000 0.475 46 D N 1.882 122.291 120.400 0.014 0.000 2.338 46 D HA -0.114 4.526 4.640 0.000 0.000 0.239 46 D C 0.021 176.335 176.300 0.023 0.000 1.095 46 D CA 0.219 54.229 54.000 0.017 0.000 0.888 46 D CB 0.013 40.820 40.800 0.013 0.000 0.899 46 D HN 0.568 nan 8.370 nan 0.000 0.525 47 D N -1.117 119.299 120.400 0.025 0.000 2.369 47 D HA -0.001 4.639 4.640 0.000 0.000 0.211 47 D C 1.033 177.359 176.300 0.043 0.000 1.077 47 D CA -0.332 53.687 54.000 0.032 0.000 0.842 47 D CB -0.021 40.793 40.800 0.024 0.000 0.947 47 D HN -0.120 nan 8.370 nan 0.000 0.509 48 N N 0.305 119.031 118.700 0.045 0.000 2.299 48 N HA 0.164 4.905 4.740 0.000 0.000 0.187 48 N C -0.085 175.482 175.510 0.094 0.000 1.099 48 N CA 0.048 53.138 53.050 0.065 0.000 0.867 48 N CB 1.131 39.646 38.487 0.048 0.000 0.974 48 N HN 0.330 nan 8.380 nan 0.000 0.477 49 I N 1.515 122.121 120.570 0.060 0.000 2.325 49 I HA 0.077 4.247 4.170 0.000 0.000 0.291 49 I C 0.407 176.547 176.117 0.039 0.000 1.019 49 I CA -0.202 61.120 61.300 0.037 0.000 1.302 49 I CB 1.198 39.202 38.000 0.007 0.000 1.401 49 I HN -0.106 nan 8.210 nan 0.000 0.485 50 T N 4.446 119.008 114.554 0.014 0.000 2.863 50 T HA 0.662 5.012 4.350 0.000 0.000 0.285 50 T C -0.805 173.830 174.700 -0.108 0.000 1.009 50 T CA -0.628 61.468 62.100 -0.006 0.000 0.989 50 T CB 1.804 70.724 68.868 0.087 0.000 1.004 50 T HN 0.189 nan 8.240 nan 0.000 0.455 51 V N 4.132 123.999 119.914 -0.078 0.000 2.444 51 V HA 0.563 4.683 4.120 0.000 0.000 0.294 51 V C -0.530 175.484 176.094 -0.133 0.000 1.022 51 V CA -0.700 61.506 62.300 -0.157 0.000 0.850 51 V CB 1.800 33.537 31.823 -0.143 0.000 0.992 51 V HN 0.908 nan 8.190 nan 0.000 0.426 52 V N 4.345 124.134 119.914 -0.209 0.000 2.350 52 V HA 0.387 4.507 4.120 0.000 0.000 0.285 52 V C -0.889 175.129 176.094 -0.126 0.000 1.014 52 V CA -0.792 61.451 62.300 -0.096 0.000 0.831 52 V CB 1.365 33.140 31.823 -0.080 0.000 1.000 52 V HN 0.893 nan 8.190 nan 0.000 0.433 53 W N 5.085 126.378 121.300 -0.013 0.000 2.388 53 W HA 0.547 5.207 4.660 0.000 0.000 0.308 53 W C 0.274 176.798 176.519 0.007 0.000 1.263 53 W CA -0.496 56.848 57.345 -0.000 0.000 1.286 53 W CB 1.153 30.618 29.460 0.007 0.000 1.294 53 W HN 0.530 nan 8.180 nan 0.000 0.493 54 V N 3.213 123.243 119.914 0.193 0.000 2.713 54 V HA 0.512 4.632 4.120 0.000 0.000 0.307 54 V C -1.488 174.723 176.094 0.195 0.000 1.052 54 V CA -2.284 60.108 62.300 0.154 0.000 0.967 54 V CB 1.573 33.446 31.823 0.084 0.000 1.019 54 V HN 0.311 nan 8.190 nan 0.000 0.459 55 P HA 0.058 nan 4.420 nan 0.000 0.210 55 P C 0.764 178.199 177.300 0.226 0.000 1.191 55 P CA 1.554 64.754 63.100 0.167 0.000 0.917 55 P CB -0.042 31.728 31.700 0.117 0.000 0.778 56 G N -1.723 107.215 108.800 0.229 0.000 2.488 56 G HA2 0.426 4.386 3.960 0.000 0.000 0.318 56 G HA3 0.426 4.386 3.960 0.000 0.000 0.318 56 G C 1.021 176.050 174.900 0.215 0.000 1.188 56 G CA 0.146 45.422 45.100 0.294 0.000 0.944 56 G HN 0.217 nan 8.290 nan 0.000 0.495 57 A N -0.212 122.719 122.820 0.185 0.000 2.014 57 A HA -0.028 4.292 4.320 0.000 0.000 0.218 57 A C 1.893 179.548 177.584 0.117 0.000 1.163 57 A CA 1.330 53.424 52.037 0.095 0.000 0.652 57 A CB -0.607 18.412 19.000 0.032 0.000 0.808 57 A HN 0.760 nan 8.150 nan 0.000 0.449 58 Y N 1.514 121.839 120.300 0.042 0.000 2.315 58 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 58 Y C 1.957 177.878 175.900 0.034 0.000 1.154 58 Y CA 1.878 59.997 58.100 0.032 0.000 1.229 58 Y CB 0.117 38.608 38.460 0.051 0.000 0.980 58 Y HN 0.440 nan 8.280 nan 0.000 0.540 59 E N -0.138 120.090 120.200 0.046 0.000 2.299 59 E HA -0.094 4.256 4.350 0.000 0.000 0.193 59 E C 2.369 178.932 176.600 -0.061 0.000 0.998 59 E CA 0.487 56.870 56.400 -0.029 0.000 0.851 59 E CB -0.594 29.143 29.700 0.061 0.000 0.795 59 E HN 0.507 nan 8.360 nan 0.000 0.492 60 L N 1.045 122.241 121.223 -0.044 0.000 2.054 60 L HA -0.233 4.107 4.340 0.000 0.000 0.220 60 L C -0.445 176.383 176.870 -0.071 0.000 1.081 60 L CA 2.058 56.863 54.840 -0.058 0.000 0.780 60 L CB -1.994 40.028 42.059 -0.062 0.000 0.893 60 L HN 0.150 nan 8.230 nan 0.000 0.438 61 P HA -0.220 nan 4.420 nan 0.000 0.208 61 P C 2.005 179.262 177.300 -0.073 0.000 1.195 61 P CA 1.252 64.302 63.100 -0.082 0.000 0.927 61 P CB -0.042 31.586 31.700 -0.121 0.000 0.778 62 L N -0.997 120.172 121.223 -0.090 0.000 2.030 62 L HA -0.338 4.002 4.340 0.000 0.000 0.222 62 L C 2.232 179.081 176.870 -0.035 0.000 1.082 62 L CA 2.464 57.270 54.840 -0.057 0.000 0.785 62 L CB -1.142 40.884 42.059 -0.056 0.000 0.895 62 L HN -0.017 nan 8.230 nan 0.000 0.439 63 A N -0.599 122.199 122.820 -0.037 0.000 1.865 63 A HA -0.283 4.037 4.320 0.000 0.000 0.217 63 A C 2.305 179.864 177.584 -0.042 0.000 1.191 63 A CA 2.754 54.773 52.037 -0.031 0.000 0.623 63 A CB -1.103 17.877 19.000 -0.033 0.000 0.826 63 A HN 0.629 nan 8.150 nan 0.000 0.444 64 T N -2.138 112.384 114.554 -0.054 0.000 2.951 64 T HA -0.116 4.234 4.350 0.000 0.000 0.268 64 T C 1.715 176.399 174.700 -0.027 0.000 1.073 64 T CA 1.537 63.603 62.100 -0.057 0.000 1.134 64 T CB -0.291 68.540 68.868 -0.062 0.000 0.884 64 T HN 0.629 nan 8.240 nan 0.000 0.479 65 E N 1.409 121.596 120.200 -0.022 0.000 2.023 65 E HA -0.144 4.206 4.350 0.000 0.000 0.196 65 E C 2.526 179.132 176.600 0.010 0.000 1.003 65 E CA 1.244 57.640 56.400 -0.007 0.000 0.809 65 E CB -0.644 29.047 29.700 -0.015 0.000 0.755 65 E HN 0.620 nan 8.360 nan 0.000 0.449 66 A N 1.487 124.313 122.820 0.010 0.000 1.896 66 A HA -0.253 4.068 4.320 0.000 0.000 0.220 66 A C 2.306 179.927 177.584 0.061 0.000 1.206 66 A CA 2.035 54.090 52.037 0.029 0.000 0.647 66 A CB -1.086 17.930 19.000 0.026 0.000 0.828 66 A HN 0.394 nan 8.150 nan 0.000 0.455 67 L N -1.301 119.958 121.223 0.060 0.000 2.079 67 L HA -0.225 4.115 4.340 0.000 0.000 0.210 67 L C 3.086 180.077 176.870 0.201 0.000 1.081 67 L CA 1.235 56.158 54.840 0.138 0.000 0.752 67 L CB -0.694 41.334 42.059 -0.052 0.000 0.896 67 L HN 0.505 nan 8.230 nan 0.000 0.433 68 A N -0.227 122.652 122.820 0.098 0.000 1.872 68 A HA -0.125 4.196 4.320 0.000 0.000 0.214 68 A C 2.304 179.928 177.584 0.067 0.000 1.187 68 A CA 1.012 53.101 52.037 0.088 0.000 0.614 68 A CB -0.218 18.808 19.000 0.043 0.000 0.826 68 A HN 0.187 nan 8.150 nan 0.000 0.442 69 K N 0.401 120.830 120.400 0.049 0.000 2.152 69 K HA -0.130 4.190 4.320 0.000 0.000 0.206 69 K C 2.254 178.873 176.600 0.032 0.000 1.048 69 K CA 1.358 57.664 56.287 0.032 0.000 0.933 69 K CB -0.640 31.874 32.500 0.024 0.000 0.721 69 K HN 0.517 nan 8.250 nan 0.000 0.447 70 S N 0.029 115.760 115.700 0.053 0.000 2.400 70 S HA -0.154 4.316 4.470 0.000 0.000 0.232 70 S C 1.653 176.248 174.600 -0.008 0.000 1.025 70 S CA 2.035 60.256 58.200 0.034 0.000 0.993 70 S CB -0.383 62.864 63.200 0.079 0.000 0.808 70 S HN 0.553 nan 8.310 nan 0.000 0.478 71 G N 0.881 109.687 108.800 0.010 0.000 2.220 71 G HA2 -0.341 3.619 3.960 0.000 0.000 0.269 71 G HA3 -0.341 3.619 3.960 0.000 0.000 0.269 71 G C 0.888 175.731 174.900 -0.095 0.000 0.977 71 G CA 0.811 45.898 45.100 -0.021 0.000 0.634 71 G HN 0.606 nan 8.290 nan 0.000 0.539 72 K N -0.891 119.380 120.400 -0.216 0.000 2.283 72 K HA 0.061 4.381 4.320 0.000 0.000 0.202 72 K C 0.363 176.585 176.600 -0.629 0.000 1.048 72 K CA 0.943 56.928 56.287 -0.502 0.000 0.948 72 K CB 0.041 32.086 32.500 -0.758 0.000 0.742 72 K HN 0.561 nan 8.250 nan 0.000 0.458 73 Y N -0.002 120.293 120.300 -0.008 0.000 2.509 73 Y HA 0.166 4.716 4.550 0.000 0.000 0.341 73 Y C 0.840 176.735 175.900 -0.009 0.000 1.038 73 Y CA -1.142 56.952 58.100 -0.010 0.000 1.089 73 Y CB 1.226 39.678 38.460 -0.013 0.000 1.241 73 Y HN -0.157 nan 8.280 nan 0.000 0.468 74 D N 1.058 121.547 120.400 0.148 0.000 2.333 74 D HA 0.297 4.937 4.640 0.000 0.000 0.208 74 D C 0.037 176.377 176.300 0.068 0.000 0.984 74 D CA 0.804 54.850 54.000 0.077 0.000 0.873 74 D CB 0.561 41.391 40.800 0.051 0.000 0.935 74 D HN 0.533 nan 8.370 nan 0.000 0.521 75 A N -0.071 122.798 122.820 0.081 0.000 2.590 75 A HA 0.457 4.777 4.320 0.000 0.000 0.294 75 A C -1.523 176.061 177.584 -0.000 0.000 1.046 75 A CA -0.616 51.442 52.037 0.035 0.000 0.684 75 A CB 1.211 20.222 19.000 0.018 0.000 1.279 75 A HN -0.116 nan 8.150 nan 0.000 0.415 76 V N 1.343 121.239 119.914 -0.031 0.000 2.448 76 V HA 0.536 4.656 4.120 0.000 0.000 0.295 76 V C -0.231 175.816 176.094 -0.078 0.000 1.025 76 V CA -0.668 61.579 62.300 -0.089 0.000 0.859 76 V CB 1.609 33.373 31.823 -0.099 0.000 0.988 76 V HN 0.758 nan 8.190 nan 0.000 0.431 77 V N 4.086 123.936 119.914 -0.106 0.000 2.383 77 V HA 0.653 4.773 4.120 0.000 0.000 0.275 77 V C 0.577 176.590 176.094 -0.135 0.000 1.036 77 V CA -0.355 61.884 62.300 -0.102 0.000 0.889 77 V CB 1.434 33.196 31.823 -0.102 0.000 0.985 77 V HN 0.985 nan 8.190 nan 0.000 0.459 78 A N 6.615 129.358 122.820 -0.129 0.000 2.253 78 A HA 0.774 5.094 4.320 0.000 0.000 0.316 78 A C -0.913 176.543 177.584 -0.215 0.000 1.327 78 A CA -0.379 51.560 52.037 -0.163 0.000 0.917 78 A CB 0.233 19.154 19.000 -0.133 0.000 1.162 78 A HN 0.609 nan 8.150 nan 0.000 0.535 79 L N 2.376 123.470 121.223 -0.214 0.000 2.322 79 L HA 0.864 5.205 4.340 0.000 0.000 0.281 79 L C 0.603 177.361 176.870 -0.187 0.000 1.014 79 L CA 0.203 54.916 54.840 -0.212 0.000 0.815 79 L CB 1.495 43.430 42.059 -0.208 0.000 1.247 79 L HN 0.936 nan 8.230 nan 0.000 0.421 80 G N 1.050 109.743 108.800 -0.179 0.000 2.523 80 G HA2 0.545 4.505 3.960 0.000 0.000 0.291 80 G HA3 0.545 4.505 3.960 0.000 0.000 0.291 80 G C -1.588 173.247 174.900 -0.109 0.000 1.450 80 G CA -0.431 44.598 45.100 -0.118 0.000 0.790 80 G HN 0.363 nan 8.290 nan 0.000 0.496 81 T N -0.179 114.335 114.554 -0.066 0.000 2.861 81 T HA 0.610 4.960 4.350 0.000 0.000 0.287 81 T C -0.898 173.761 174.700 -0.068 0.000 1.003 81 T CA -0.339 61.729 62.100 -0.053 0.000 0.977 81 T CB 1.813 70.670 68.868 -0.019 0.000 0.996 81 T HN 0.663 nan 8.240 nan 0.000 0.448 82 V N 4.980 124.882 119.914 -0.021 0.000 2.398 82 V HA 0.460 4.581 4.120 0.000 0.000 0.282 82 V C -0.339 175.865 176.094 0.184 0.000 1.014 82 V CA -0.729 61.579 62.300 0.014 0.000 0.838 82 V CB 1.027 32.821 31.823 -0.048 0.000 1.018 82 V HN 0.783 nan 8.190 nan 0.000 0.432 83 I N 3.869 124.508 120.570 0.116 0.000 2.385 83 I HA 0.471 4.641 4.170 0.000 0.000 0.294 83 I C 0.729 176.928 176.117 0.137 0.000 0.988 83 I CA -0.579 60.785 61.300 0.107 0.000 1.265 83 I CB 1.314 39.318 38.000 0.006 0.000 1.388 83 I HN 0.562 nan 8.210 nan 0.000 0.480 84 R N 4.011 124.424 120.500 -0.145 0.000 2.489 84 R HA 0.318 4.658 4.340 0.000 0.000 0.287 84 R C 0.179 176.397 176.300 -0.136 0.000 1.053 84 R CA 0.151 56.002 56.100 -0.415 0.000 1.036 84 R CB 0.626 30.349 30.300 -0.962 0.000 0.966 84 R HN 0.879 nan 8.270 nan 0.000 0.432 85 G N 1.406 110.193 108.800 -0.020 0.000 2.857 85 G HA2 0.315 4.275 3.960 0.000 0.000 0.217 85 G HA3 0.315 4.275 3.960 0.000 0.000 0.217 85 G C 0.582 175.480 174.900 -0.004 0.000 1.357 85 G CA -0.299 44.808 45.100 0.011 0.000 1.033 85 G HN 0.680 nan 8.290 nan 0.000 0.571 86 G N -1.174 107.636 108.800 0.016 0.000 2.484 86 G HA2 0.259 4.219 3.960 0.000 0.000 0.218 86 G HA3 0.259 4.219 3.960 0.000 0.000 0.218 86 G C 0.961 175.878 174.900 0.029 0.000 1.130 86 G CA 1.711 46.818 45.100 0.011 0.000 0.784 86 G HN 0.962 nan 8.290 nan 0.000 0.543 87 T N -3.862 110.731 114.554 0.064 0.000 2.938 87 T HA 0.634 4.984 4.350 0.000 0.000 0.285 87 T C 1.005 175.784 174.700 0.130 0.000 1.028 87 T CA 0.062 62.219 62.100 0.095 0.000 1.005 87 T CB 1.946 70.883 68.868 0.115 0.000 1.157 87 T HN 0.194 nan 8.240 nan 0.000 0.550 88 A N -0.569 122.335 122.820 0.141 0.000 2.276 88 A HA 0.099 4.419 4.320 0.000 0.000 0.212 88 A C 1.801 179.466 177.584 0.136 0.000 1.230 88 A CA 0.238 52.338 52.037 0.105 0.000 0.844 88 A CB -1.444 17.586 19.000 0.050 0.000 0.860 88 A HN 1.047 nan 8.150 nan 0.000 0.486 89 H N -0.706 118.456 119.070 0.154 0.000 2.352 89 H HA -0.239 4.317 4.556 0.000 0.000 0.299 89 H C 1.747 177.146 175.328 0.119 0.000 1.097 89 H CA 2.211 58.365 56.048 0.176 0.000 1.311 89 H CB -0.239 29.603 29.762 0.133 0.000 1.377 89 H HN 0.619 nan 8.280 nan 0.000 0.504 90 F N 1.913 121.868 119.950 0.009 0.000 2.115 90 F HA -0.267 4.260 4.527 0.000 0.000 0.300 90 F C 2.446 178.154 175.800 -0.153 0.000 1.092 90 F CA 2.192 60.153 58.000 -0.065 0.000 1.245 90 F CB -0.336 38.645 39.000 -0.030 0.000 0.995 90 F HN 0.155 nan 8.300 nan 0.000 0.481 91 E N -0.472 119.596 120.200 -0.220 0.000 2.058 91 E HA -0.228 4.122 4.350 0.000 0.000 0.194 91 E C 1.971 178.269 176.600 -0.504 0.000 0.997 91 E CA 2.167 58.290 56.400 -0.461 0.000 0.801 91 E CB -0.524 28.823 29.700 -0.588 0.000 0.746 91 E HN 0.635 nan 8.360 nan 0.000 0.450 92 Y N -1.100 119.089 120.300 -0.185 0.000 2.365 92 Y HA -0.026 4.524 4.550 0.000 0.000 0.293 92 Y C 2.126 177.925 175.900 -0.169 0.000 1.119 92 Y CA 0.430 58.437 58.100 -0.156 0.000 1.203 92 Y CB -0.509 37.864 38.460 -0.145 0.000 1.026 92 Y HN -0.075 nan 8.280 nan 0.000 0.549 93 V N 0.119 119.919 119.914 -0.191 0.000 2.223 93 V HA -0.315 3.805 4.120 0.000 0.000 0.244 93 V C 2.577 178.638 176.094 -0.056 0.000 1.045 93 V CA 1.995 64.226 62.300 -0.115 0.000 1.000 93 V CB -1.432 30.246 31.823 -0.242 0.000 0.635 93 V HN 0.402 nan 8.190 nan 0.000 0.445 94 A N 0.303 122.968 122.820 -0.259 0.000 1.978 94 A HA -0.112 4.209 4.320 0.000 0.000 0.220 94 A C 2.292 179.815 177.584 -0.100 0.000 1.170 94 A CA 2.102 54.004 52.037 -0.224 0.000 0.636 94 A CB -1.148 17.536 19.000 -0.526 0.000 0.810 94 A HN 0.580 nan 8.150 nan 0.000 0.448 95 G N -0.622 108.109 108.800 -0.115 0.000 2.454 95 G HA2 0.114 4.075 3.960 0.000 0.000 0.214 95 G HA3 0.114 4.075 3.960 0.000 0.000 0.214 95 G C 1.532 176.449 174.900 0.029 0.000 1.217 95 G CA 0.925 46.000 45.100 -0.042 0.000 0.799 95 G HN 0.740 nan 8.290 nan 0.000 0.538 96 G N 0.601 109.463 108.800 0.104 0.000 2.527 96 G HA2 0.135 4.095 3.960 0.000 0.000 0.219 96 G HA3 0.135 4.095 3.960 0.000 0.000 0.219 96 G C 1.634 176.556 174.900 0.037 0.000 1.117 96 G CA 1.544 46.718 45.100 0.124 0.000 0.759 96 G HN 0.690 nan 8.290 nan 0.000 0.556 97 A N 0.226 123.084 122.820 0.064 0.000 1.920 97 A HA 0.244 4.564 4.320 0.000 0.000 0.209 97 A C 2.531 180.199 177.584 0.141 0.000 1.229 97 A CA 1.557 53.632 52.037 0.064 0.000 0.671 97 A CB -0.696 18.355 19.000 0.084 0.000 0.886 97 A HN 0.376 nan 8.150 nan 0.000 0.461 98 S N 0.635 116.431 115.700 0.160 0.000 2.359 98 S HA -0.242 4.228 4.470 0.000 0.000 0.224 98 S C 1.740 176.314 174.600 -0.044 0.000 1.035 98 S CA 2.148 60.373 58.200 0.042 0.000 1.018 98 S CB -0.652 62.424 63.200 -0.207 0.000 0.876 98 S HN 0.701 nan 8.310 nan 0.000 0.448 99 N N 0.301 118.980 118.700 -0.034 0.000 2.250 99 N HA 0.096 4.836 4.740 0.000 0.000 0.181 99 N C 2.040 177.536 175.510 -0.023 0.000 1.017 99 N CA 0.714 53.741 53.050 -0.038 0.000 0.866 99 N CB -0.575 37.896 38.487 -0.026 0.000 0.985 99 N HN 0.490 nan 8.380 nan 0.000 0.429 100 G N 1.760 110.549 108.800 -0.019 0.000 2.514 100 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 100 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 100 G C 1.428 176.317 174.900 -0.019 0.000 1.198 100 G CA 0.652 45.729 45.100 -0.038 0.000 0.780 100 G HN 0.124 nan 8.290 nan 0.000 0.565 101 L N 0.724 121.955 121.223 0.013 0.000 2.012 101 L HA -0.125 4.215 4.340 0.000 0.000 0.210 101 L C 3.467 180.350 176.870 0.023 0.000 1.073 101 L CA 1.196 56.058 54.840 0.036 0.000 0.748 101 L CB -0.477 41.655 42.059 0.122 0.000 0.891 101 L HN 0.334 nan 8.230 nan 0.000 0.431 102 A N -1.047 121.776 122.820 0.006 0.000 1.902 102 A HA -0.246 4.074 4.320 0.000 0.000 0.217 102 A C 2.534 180.107 177.584 -0.017 0.000 1.181 102 A CA 2.108 54.133 52.037 -0.020 0.000 0.623 102 A CB -0.722 18.241 19.000 -0.061 0.000 0.818 102 A HN 0.387 nan 8.150 nan 0.000 0.443 103 S N -0.647 115.042 115.700 -0.018 0.000 2.348 103 S HA -0.148 4.322 4.470 0.000 0.000 0.221 103 S C 1.944 176.537 174.600 -0.011 0.000 1.033 103 S CA 1.687 59.877 58.200 -0.016 0.000 1.010 103 S CB -0.610 62.580 63.200 -0.018 0.000 0.891 103 S HN 0.318 nan 8.310 nan 0.000 0.442 104 V N 2.409 122.317 119.914 -0.010 0.000 2.278 104 V HA -0.281 3.839 4.120 0.000 0.000 0.251 104 V C 2.844 178.938 176.094 -0.001 0.000 1.062 104 V CA 2.143 64.439 62.300 -0.007 0.000 1.038 104 V CB -1.453 30.364 31.823 -0.009 0.000 0.646 104 V HN 0.647 nan 8.190 nan 0.000 0.447 105 A N -0.851 121.970 122.820 0.001 0.000 1.908 105 A HA -0.348 3.972 4.320 0.000 0.000 0.218 105 A C 2.264 179.848 177.584 0.001 0.000 1.181 105 A CA 2.346 54.386 52.037 0.004 0.000 0.627 105 A CB -0.622 18.381 19.000 0.006 0.000 0.818 105 A HN 0.667 nan 8.150 nan 0.000 0.445 106 Q N -0.715 119.083 119.800 -0.004 0.000 2.124 106 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 106 Q C 1.027 177.025 176.000 -0.003 0.000 0.977 106 Q CA 1.865 57.664 55.803 -0.006 0.000 0.850 106 Q CB -0.112 28.620 28.738 -0.010 0.000 0.901 106 Q HN 0.630 nan 8.270 nan 0.000 0.429 107 D N -0.206 120.193 120.400 -0.003 0.000 2.162 107 D HA -0.089 4.551 4.640 0.000 0.000 0.205 107 D C 2.013 178.314 176.300 0.002 0.000 0.964 107 D CA 1.496 55.496 54.000 -0.001 0.000 0.847 107 D CB -0.253 40.545 40.800 -0.002 0.000 0.988 107 D HN 0.340 nan 8.370 nan 0.000 0.480 108 S N -0.469 115.234 115.700 0.004 0.000 2.489 108 S HA 0.156 4.626 4.470 0.000 0.000 0.228 108 S C 1.923 176.529 174.600 0.010 0.000 0.995 108 S CA 0.994 59.199 58.200 0.009 0.000 0.934 108 S CB -0.079 63.130 63.200 0.014 0.000 0.771 108 S HN 0.326 nan 8.310 nan 0.000 0.522 109 G N 0.496 109.300 108.800 0.007 0.000 2.196 109 G HA2 -0.276 3.684 3.960 0.000 0.000 0.268 109 G HA3 -0.276 3.684 3.960 0.000 0.000 0.268 109 G C 0.148 175.054 174.900 0.011 0.000 0.975 109 G CA 0.408 45.512 45.100 0.007 0.000 0.648 109 G HN 0.798 nan 8.290 nan 0.000 0.538 110 V N 1.922 121.845 119.914 0.015 0.000 2.583 110 V HA 0.406 4.526 4.120 0.000 0.000 0.287 110 V C -1.477 174.626 176.094 0.016 0.000 1.051 110 V CA -1.424 60.888 62.300 0.021 0.000 1.010 110 V CB 1.332 33.175 31.823 0.033 0.000 0.988 110 V HN 0.099 nan 8.190 nan 0.000 0.478 111 P HA 0.202 nan 4.420 nan 0.000 0.271 111 P C -0.861 176.446 177.300 0.011 0.000 1.220 111 P CA 0.065 63.172 63.100 0.013 0.000 0.768 111 P CB 0.588 32.295 31.700 0.012 0.000 0.848 112 V N 3.011 122.934 119.914 0.014 0.000 2.487 112 V HA 0.606 4.726 4.120 0.000 0.000 0.298 112 V C 0.178 176.293 176.094 0.036 0.000 1.028 112 V CA -0.930 61.380 62.300 0.015 0.000 0.860 112 V CB 1.596 33.431 31.823 0.021 0.000 0.991 112 V HN 0.593 nan 8.190 nan 0.000 0.427 113 A N 4.423 127.256 122.820 0.022 0.000 2.289 113 A HA 0.667 4.987 4.320 0.000 0.000 0.298 113 A C -0.690 176.933 177.584 0.064 0.000 1.208 113 A CA -0.279 51.781 52.037 0.038 0.000 0.845 113 A CB 0.110 19.109 19.000 -0.001 0.000 1.125 113 A HN 0.798 nan 8.150 nan 0.000 0.517 114 F N 3.761 123.689 119.950 -0.037 0.000 2.515 114 F HA 0.481 5.008 4.527 0.000 0.000 0.353 114 F C 1.027 176.806 175.800 -0.035 0.000 1.213 114 F CA -0.287 57.690 58.000 -0.038 0.000 1.194 114 F CB 0.353 39.333 39.000 -0.033 0.000 1.488 114 F HN 0.507 nan 8.300 nan 0.000 0.619 115 G N 5.185 113.787 108.800 -0.331 0.000 4.464 115 G HA2 0.447 4.407 3.960 0.000 0.000 0.297 115 G HA3 0.447 4.407 3.960 0.000 0.000 0.297 115 G C -1.175 173.464 174.900 -0.436 0.000 1.342 115 G CA -0.304 44.627 45.100 -0.281 0.000 1.335 115 G HN 0.349 nan 8.290 nan 0.000 0.609 116 V N 1.792 121.221 119.914 -0.809 0.000 2.357 116 V HA 0.367 4.487 4.120 0.000 0.000 0.284 116 V C 0.400 176.305 176.094 -0.314 0.000 1.018 116 V CA -0.959 60.952 62.300 -0.648 0.000 0.841 116 V CB 1.457 32.718 31.823 -0.936 0.000 0.991 116 V HN 0.301 nan 8.190 nan 0.000 0.437 117 L N 4.747 125.885 121.223 -0.142 0.000 2.416 117 L HA 0.401 4.741 4.340 0.000 0.000 0.272 117 L C 0.489 177.381 176.870 0.036 0.000 1.161 117 L CA 0.256 55.083 54.840 -0.022 0.000 0.845 117 L CB 1.059 43.113 42.059 -0.007 0.000 1.119 117 L HN 0.828 nan 8.230 nan 0.000 0.464 118 T N -1.399 113.225 114.554 0.116 0.000 3.226 118 T HA 0.352 4.702 4.350 0.000 0.000 0.378 118 T C -0.050 174.800 174.700 0.250 0.000 1.380 118 T CA -0.847 61.386 62.100 0.221 0.000 1.396 118 T CB 0.683 69.681 68.868 0.217 0.000 1.044 118 T HN 0.667 nan 8.240 nan 0.000 0.586 119 T N -0.725 113.945 114.554 0.193 0.000 2.937 119 T HA 0.569 4.919 4.350 0.000 0.000 0.283 119 T C 0.585 175.256 174.700 -0.048 0.000 1.012 119 T CA -0.835 61.307 62.100 0.071 0.000 0.997 119 T CB 1.826 70.717 68.868 0.039 0.000 1.136 119 T HN 0.150 nan 8.240 nan 0.000 0.551 120 E N 0.313 120.456 120.200 -0.094 0.000 2.307 120 E HA 0.169 4.519 4.350 0.000 0.000 0.195 120 E C 0.838 177.368 176.600 -0.116 0.000 0.975 120 E CA 0.388 56.685 56.400 -0.172 0.000 0.878 120 E CB 0.308 29.927 29.700 -0.135 0.000 0.845 120 E HN 0.770 nan 8.360 nan 0.000 0.488 121 S N -0.687 114.976 115.700 -0.062 0.000 2.588 121 S HA 0.383 4.853 4.470 0.000 0.000 0.275 121 S C 0.765 175.352 174.600 -0.021 0.000 1.130 121 S CA -0.710 57.464 58.200 -0.043 0.000 0.855 121 S CB 1.064 64.243 63.200 -0.035 0.000 1.116 121 S HN -0.149 nan 8.310 nan 0.000 0.472 122 I N 1.215 121.774 120.570 -0.020 0.000 2.264 122 I HA -0.079 4.091 4.170 0.000 0.000 0.248 122 I C 2.663 178.785 176.117 0.008 0.000 1.111 122 I CA 1.799 63.093 61.300 -0.009 0.000 1.382 122 I CB -0.883 37.097 38.000 -0.032 0.000 1.060 122 I HN 0.959 nan 8.210 nan 0.000 0.418 123 E N 1.255 121.455 120.200 -0.001 0.000 2.048 123 E HA -0.309 4.041 4.350 0.000 0.000 0.202 123 E C 2.158 178.768 176.600 0.016 0.000 1.021 123 E CA 2.032 58.437 56.400 0.008 0.000 0.825 123 E CB -0.351 29.348 29.700 -0.001 0.000 0.756 123 E HN 0.573 nan 8.360 nan 0.000 0.454 124 Q N -0.412 119.394 119.800 0.009 0.000 2.084 124 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 124 Q C 2.285 178.300 176.000 0.025 0.000 0.978 124 Q CA 1.447 57.258 55.803 0.014 0.000 0.844 124 Q CB -0.289 28.453 28.738 0.007 0.000 0.898 124 Q HN 0.460 nan 8.270 nan 0.000 0.426 125 A N 1.291 124.129 122.820 0.030 0.000 1.883 125 A HA -0.192 4.129 4.320 0.000 0.000 0.217 125 A C 2.014 179.629 177.584 0.051 0.000 1.186 125 A CA 1.287 53.348 52.037 0.040 0.000 0.624 125 A CB -0.633 18.394 19.000 0.046 0.000 0.822 125 A HN 0.302 nan 8.150 nan 0.000 0.444 126 I N -0.044 120.565 120.570 0.064 0.000 2.361 126 I HA -0.229 3.941 4.170 0.000 0.000 0.251 126 I C 2.146 178.293 176.117 0.049 0.000 1.133 126 I CA 1.534 62.881 61.300 0.078 0.000 1.413 126 I CB -1.567 36.489 38.000 0.093 0.000 1.073 126 I HN 0.479 nan 8.210 nan 0.000 0.424 127 E N 0.810 121.032 120.200 0.036 0.000 2.204 127 E HA -0.154 4.196 4.350 0.000 0.000 0.194 127 E C 1.982 178.595 176.600 0.022 0.000 0.989 127 E CA 0.810 57.226 56.400 0.026 0.000 0.824 127 E CB 0.026 29.738 29.700 0.021 0.000 0.756 127 E HN 0.474 nan 8.360 nan 0.000 0.477 128 R N -0.526 119.988 120.500 0.023 0.000 2.362 128 R HA 0.220 4.560 4.340 0.000 0.000 0.227 128 R C 0.860 177.166 176.300 0.010 0.000 0.905 128 R CA 0.245 56.355 56.100 0.016 0.000 1.067 128 R CB 0.827 31.138 30.300 0.018 0.000 1.078 128 R HN -0.074 nan 8.270 nan 0.000 0.516 129 A N 0.577 123.406 122.820 0.015 0.000 2.684 129 A HA 0.446 4.766 4.320 0.000 0.000 0.288 129 A C 0.729 178.313 177.584 0.000 0.000 1.337 129 A CA 0.216 52.257 52.037 0.007 0.000 0.946 129 A CB 0.054 19.066 19.000 0.020 0.000 1.093 129 A HN 0.294 nan 8.150 nan 0.000 0.543 130 G N -0.673 108.128 108.800 0.001 0.000 2.245 130 G HA2 -0.008 3.952 3.960 0.000 0.000 0.130 130 G HA3 -0.008 3.952 3.960 0.000 0.000 0.130 130 G C 0.236 175.138 174.900 0.004 0.000 1.040 130 G CA 0.571 45.669 45.100 -0.002 0.000 0.713 130 G HN 1.369 nan 8.290 nan 0.000 0.488 131 T N -3.197 111.362 114.554 0.009 0.000 2.213 131 T HA 0.499 4.849 4.350 0.000 0.000 0.184 131 T C 1.572 176.279 174.700 0.010 0.000 0.716 131 T CA 0.673 62.780 62.100 0.011 0.000 1.296 131 T CB 0.387 69.266 68.868 0.018 0.000 2.422 131 T HN 0.059 nan 8.240 nan 0.000 0.446 132 K N 1.421 121.829 120.400 0.012 0.000 2.059 132 K HA -0.018 4.303 4.320 0.000 0.000 0.212 132 K C 1.826 178.431 176.600 0.009 0.000 1.050 132 K CA 1.740 58.033 56.287 0.010 0.000 0.927 132 K CB -0.568 31.939 32.500 0.011 0.000 0.714 132 K HN 0.591 nan 8.250 nan 0.000 0.447 133 A N 1.107 123.934 122.820 0.011 0.000 2.797 133 A HA 0.418 4.738 4.320 0.000 0.000 0.287 133 A C 0.695 178.284 177.584 0.009 0.000 1.369 133 A CA 0.333 52.376 52.037 0.011 0.000 0.968 133 A CB -0.706 18.302 19.000 0.013 0.000 1.069 133 A HN 0.428 nan 8.150 nan 0.000 0.571 134 G N 0.421 109.225 108.800 0.006 0.000 2.569 134 G HA2 -0.254 3.706 3.960 0.000 0.000 0.259 134 G HA3 -0.254 3.706 3.960 0.000 0.000 0.259 134 G C -0.210 174.691 174.900 0.001 0.000 1.263 134 G CA 0.049 45.151 45.100 0.003 0.000 0.928 134 G HN 0.828 nan 8.290 nan 0.000 0.572 135 N N 0.477 119.175 118.700 -0.004 0.000 2.617 135 N HA 0.264 5.004 4.740 0.000 0.000 0.263 135 N C 1.149 176.649 175.510 -0.015 0.000 1.074 135 N CA -0.460 52.584 53.050 -0.010 0.000 0.841 135 N CB 1.092 39.570 38.487 -0.014 0.000 1.221 135 N HN 0.564 nan 8.380 nan 0.000 0.529 136 K N 1.036 121.426 120.400 -0.016 0.000 2.286 136 K HA -0.115 4.205 4.320 0.000 0.000 0.203 136 K C 1.474 178.050 176.600 -0.041 0.000 1.045 136 K CA 1.252 57.526 56.287 -0.022 0.000 0.935 136 K CB 0.067 32.553 32.500 -0.024 0.000 0.737 136 K HN 0.607 nan 8.250 nan 0.000 0.460 137 G N 1.109 109.881 108.800 -0.047 0.000 2.484 137 G HA2 -0.267 3.693 3.960 0.000 0.000 0.215 137 G HA3 -0.267 3.693 3.960 0.000 0.000 0.215 137 G C 1.605 176.475 174.900 -0.049 0.000 1.219 137 G CA 1.063 46.127 45.100 -0.061 0.000 0.791 137 G HN 0.367 nan 8.290 nan 0.000 0.550 138 A N 0.458 123.257 122.820 -0.036 0.000 1.978 138 A HA -0.055 4.265 4.320 0.000 0.000 0.220 138 A C 2.173 179.744 177.584 -0.021 0.000 1.170 138 A CA 2.124 54.144 52.037 -0.028 0.000 0.636 138 A CB -0.433 18.555 19.000 -0.020 0.000 0.810 138 A HN 0.556 nan 8.150 nan 0.000 0.448 139 E N -0.137 120.052 120.200 -0.018 0.000 2.072 139 E HA -0.068 4.282 4.350 0.000 0.000 0.190 139 E C 2.102 178.696 176.600 -0.009 0.000 0.982 139 E CA 0.906 57.301 56.400 -0.009 0.000 0.803 139 E CB -0.250 29.449 29.700 -0.002 0.000 0.755 139 E HN 0.520 nan 8.360 nan 0.000 0.453 140 A N 1.241 124.049 122.820 -0.020 0.000 1.930 140 A HA -0.047 4.273 4.320 0.000 0.000 0.217 140 A C 2.378 179.947 177.584 -0.025 0.000 1.175 140 A CA 1.619 53.644 52.037 -0.021 0.000 0.627 140 A CB -0.669 18.302 19.000 -0.049 0.000 0.815 140 A HN 0.414 nan 8.150 nan 0.000 0.443 141 A N -0.554 122.246 122.820 -0.034 0.000 1.877 141 A HA -0.011 4.309 4.320 0.000 0.000 0.216 141 A C 2.022 179.595 177.584 -0.019 0.000 1.186 141 A CA 1.709 53.726 52.037 -0.033 0.000 0.620 141 A CB -0.537 18.440 19.000 -0.037 0.000 0.822 141 A HN 0.387 nan 8.150 nan 0.000 0.443 142 L N 0.431 121.646 121.223 -0.014 0.000 2.017 142 L HA -0.140 4.200 4.340 0.000 0.000 0.208 142 L C 3.024 179.892 176.870 -0.003 0.000 1.073 142 L CA 2.612 57.448 54.840 -0.007 0.000 0.745 142 L CB -1.377 40.679 42.059 -0.005 0.000 0.894 142 L HN 0.656 nan 8.230 nan 0.000 0.432 143 T N -3.394 111.160 114.554 0.000 0.000 2.849 143 T HA -0.171 4.179 4.350 0.000 0.000 0.270 143 T C 1.884 176.587 174.700 0.005 0.000 1.066 143 T CA 1.064 63.167 62.100 0.006 0.000 1.130 143 T CB -0.556 68.320 68.868 0.014 0.000 0.864 143 T HN 0.261 nan 8.240 nan 0.000 0.481 144 A N 2.155 124.975 122.820 -0.000 0.000 1.841 144 A HA 0.148 4.468 4.320 0.000 0.000 0.214 144 A C 2.446 180.031 177.584 0.001 0.000 1.195 144 A CA 1.451 53.487 52.037 -0.001 0.000 0.611 144 A CB -0.997 17.996 19.000 -0.012 0.000 0.835 144 A HN 0.516 nan 8.150 nan 0.000 0.443 145 L N -0.752 120.470 121.223 -0.001 0.000 1.971 145 L HA -0.292 4.048 4.340 0.000 0.000 0.215 145 L C 2.726 179.598 176.870 0.004 0.000 1.072 145 L CA 2.209 57.050 54.840 0.002 0.000 0.758 145 L CB -0.785 41.275 42.059 0.000 0.000 0.889 145 L HN 0.613 nan 8.230 nan 0.000 0.433 146 E N -0.232 119.969 120.200 0.003 0.000 2.097 146 E HA -0.285 4.065 4.350 0.000 0.000 0.196 146 E C 2.358 178.961 176.600 0.004 0.000 1.000 146 E CA 1.500 57.902 56.400 0.003 0.000 0.804 146 E CB 0.041 29.743 29.700 0.003 0.000 0.740 146 E HN 0.295 nan 8.360 nan 0.000 0.454 147 M N 0.367 119.970 119.600 0.005 0.000 2.108 147 M HA -0.171 4.309 4.480 0.000 0.000 0.261 147 M C 2.332 178.636 176.300 0.007 0.000 1.066 147 M CA 1.262 56.565 55.300 0.006 0.000 1.107 147 M CB -0.829 31.775 32.600 0.007 0.000 1.356 147 M HN 0.262 nan 8.290 nan 0.000 0.406 148 I N 0.532 121.107 120.570 0.008 0.000 2.118 148 I HA -0.387 3.783 4.170 0.000 0.000 0.241 148 I C 1.993 178.114 176.117 0.007 0.000 1.070 148 I CA 1.410 62.716 61.300 0.009 0.000 1.327 148 I CB -0.658 37.349 38.000 0.011 0.000 1.034 148 I HN 0.331 nan 8.210 nan 0.000 0.405 149 N N 0.434 119.137 118.700 0.006 0.000 2.106 149 N HA -0.112 4.628 4.740 0.000 0.000 0.188 149 N C 1.875 177.387 175.510 0.003 0.000 1.029 149 N CA 1.079 54.132 53.050 0.004 0.000 0.848 149 N CB -0.690 37.799 38.487 0.003 0.000 1.007 149 N HN 0.141 nan 8.380 nan 0.000 0.423 150 V N 1.588 121.504 119.914 0.003 0.000 2.324 150 V HA -0.207 3.913 4.120 0.000 0.000 0.250 150 V C 2.316 178.412 176.094 0.002 0.000 1.060 150 V CA 1.337 63.638 62.300 0.002 0.000 1.042 150 V CB -0.572 31.253 31.823 0.002 0.000 0.650 150 V HN 0.243 nan 8.190 nan 0.000 0.450 151 L N -0.389 120.836 121.223 0.003 0.000 1.988 151 L HA -0.181 4.159 4.340 0.000 0.000 0.207 151 L C 2.602 179.473 176.870 0.003 0.000 1.071 151 L CA 2.010 56.852 54.840 0.003 0.000 0.744 151 L CB -0.692 41.370 42.059 0.005 0.000 0.893 151 L HN 0.262 nan 8.230 nan 0.000 0.433 152 K N 0.743 121.145 120.400 0.003 0.000 2.144 152 K HA -0.228 4.092 4.320 0.000 0.000 0.209 152 K C 1.427 178.028 176.600 0.002 0.000 1.047 152 K CA 1.563 57.852 56.287 0.003 0.000 0.927 152 K CB -0.138 32.364 32.500 0.003 0.000 0.716 152 K HN 0.317 nan 8.250 nan 0.000 0.454 153 A N 1.211 124.032 122.820 0.001 0.000 2.324 153 A HA 0.231 4.551 4.320 0.000 0.000 0.240 153 A C 0.111 177.695 177.584 0.000 0.000 1.347 153 A CA 0.053 52.090 52.037 0.001 0.000 1.036 153 A CB -0.854 18.147 19.000 0.001 0.000 0.917 153 A HN 0.387 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494