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_U 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 5.070 123.769 118.700 -0.001 0.000 2.509 2 N HA 0.807 5.547 4.740 -0.000 0.000 0.287 2 N C -1.341 174.169 175.510 -0.001 0.000 1.121 2 N CA -0.681 52.369 53.050 -0.001 0.000 0.977 2 N CB 1.594 40.081 38.487 -0.001 0.000 1.167 2 N HN 0.639 nan 8.380 nan 0.000 0.476 3 I N 1.010 121.580 120.570 -0.001 0.000 2.730 3 I HA 0.362 4.532 4.170 -0.000 0.000 0.298 3 I C -0.726 175.391 176.117 -0.000 0.000 1.089 3 I CA -1.002 60.297 61.300 -0.000 0.000 1.041 3 I CB 2.183 40.182 38.000 -0.000 0.000 1.235 3 I HN 0.515 nan 8.210 nan 0.000 0.423 4 I N 5.283 125.853 120.570 -0.000 0.000 2.382 4 I HA 0.351 4.521 4.170 -0.000 0.000 0.285 4 I C -0.615 175.502 176.117 0.000 0.000 1.007 4 I CA -0.681 60.619 61.300 -0.000 0.000 1.142 4 I CB 1.171 39.171 38.000 -0.000 0.000 1.289 4 I HN 0.374 nan 8.210 nan 0.000 0.453 5 K N 5.523 125.923 120.400 0.000 0.000 2.244 5 K HA 0.787 5.107 4.320 -0.000 0.000 0.260 5 K C -0.548 176.053 176.600 0.001 0.000 0.951 5 K CA -0.561 55.726 56.287 0.001 0.000 0.826 5 K CB 2.870 35.371 32.500 0.001 0.000 1.108 5 K HN 0.632 nan 8.250 nan 0.000 0.433 6 A N 2.621 125.442 122.820 0.001 0.000 2.269 6 A HA 0.379 4.699 4.320 -0.000 0.000 0.327 6 A C -0.471 177.114 177.584 0.002 0.000 1.112 6 A CA -0.727 51.311 52.037 0.002 0.000 0.865 6 A CB 0.752 19.753 19.000 0.002 0.000 1.227 6 A HN 0.873 nan 8.150 nan 0.000 0.498 7 N N -0.673 118.028 118.700 0.002 0.000 2.404 7 N HA 0.360 5.100 4.740 -0.000 0.000 0.297 7 N C 0.690 176.201 175.510 0.002 0.000 1.163 7 N CA -0.064 52.986 53.050 0.002 0.000 0.864 7 N CB 1.951 40.439 38.487 0.001 0.000 1.247 7 N HN 0.493 nan 8.380 nan 0.000 0.510 8 V N -0.548 119.367 119.914 0.001 0.000 3.235 8 V HA 0.339 4.459 4.120 -0.000 0.000 0.259 8 V C 0.910 177.005 176.094 0.001 0.000 1.133 8 V CA 0.252 62.553 62.300 0.001 0.000 1.128 8 V CB -0.803 31.020 31.823 -0.000 0.000 0.757 8 V HN 0.588 nan 8.190 nan 0.000 0.469 9 A N 0.671 123.491 122.820 0.001 0.000 2.450 9 A HA 0.775 5.095 4.320 -0.000 0.000 0.255 9 A C 0.417 178.003 177.584 0.003 0.000 1.096 9 A CA 0.469 52.507 52.037 0.002 0.000 0.778 9 A CB 0.039 19.040 19.000 0.001 0.000 1.031 9 A HN 1.761 nan 8.150 nan 0.000 0.494 10 A N 4.566 127.388 122.820 0.004 0.000 2.913 10 A HA 0.573 4.893 4.320 -0.000 0.000 0.284 10 A C -2.135 175.453 177.584 0.006 0.000 1.273 10 A CA -0.462 51.578 52.037 0.005 0.000 0.899 10 A CB 0.575 19.579 19.000 0.006 0.000 1.444 10 A HN 0.511 nan 8.150 nan 0.000 0.586 11 P HA -0.031 nan 4.420 nan 0.000 0.220 11 P C 0.231 177.535 177.300 0.007 0.000 1.152 11 P CA 1.082 64.185 63.100 0.006 0.000 0.812 11 P CB 0.275 31.978 31.700 0.004 0.000 0.792 12 D N -0.003 120.400 120.400 0.006 0.000 2.323 12 D HA 0.193 4.833 4.640 -0.000 0.000 0.239 12 D C 0.778 177.083 176.300 0.008 0.000 1.129 12 D CA 0.187 54.190 54.000 0.005 0.000 0.865 12 D CB -0.094 40.707 40.800 0.002 0.000 0.913 12 D HN 0.159 nan 8.370 nan 0.000 0.517 13 A N 0.264 123.093 122.820 0.014 0.000 2.293 13 A HA 0.744 5.064 4.320 -0.000 0.000 0.302 13 A C 0.563 178.169 177.584 0.035 0.000 1.119 13 A CA -0.525 51.525 52.037 0.023 0.000 0.823 13 A CB 0.646 19.660 19.000 0.024 0.000 1.097 13 A HN 0.197 nan 8.150 nan 0.000 0.491 14 R N 0.870 121.404 120.500 0.056 0.000 2.360 14 R HA 0.638 4.978 4.340 -0.000 0.000 0.318 14 R C -1.266 175.149 176.300 0.192 0.000 0.950 14 R CA -0.431 55.731 56.100 0.104 0.000 0.837 14 R CB 0.785 31.120 30.300 0.059 0.000 1.165 14 R HN 0.950 nan 8.270 nan 0.000 0.458 15 V N 1.286 121.296 119.914 0.159 0.000 2.555 15 V HA 0.865 4.985 4.120 -0.000 0.000 0.302 15 V C 0.189 176.255 176.094 -0.047 0.000 1.038 15 V CA -0.973 61.373 62.300 0.077 0.000 0.887 15 V CB 1.898 33.728 31.823 0.011 0.000 0.991 15 V HN 1.114 nan 8.190 nan 0.000 0.434 16 A N 5.518 128.176 122.820 -0.270 0.000 2.304 16 A HA 0.868 5.188 4.320 -0.000 0.000 0.323 16 A C -0.720 176.684 177.584 -0.300 0.000 1.195 16 A CA -0.501 51.238 52.037 -0.497 0.000 0.826 16 A CB 0.578 18.938 19.000 -1.066 0.000 1.184 16 A HN 0.765 nan 8.150 nan 0.000 0.496 17 I N 2.488 122.900 120.570 -0.264 0.000 2.354 17 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 17 I C 0.193 176.144 176.117 -0.278 0.000 0.989 17 I CA -0.314 60.842 61.300 -0.241 0.000 1.188 17 I CB 2.150 40.012 38.000 -0.230 0.000 1.342 17 I HN 0.720 nan 8.210 nan 0.000 0.457 18 T N 5.062 119.467 114.554 -0.249 0.000 2.758 18 T HA 0.662 5.012 4.350 -0.000 0.000 0.285 18 T C -0.362 174.174 174.700 -0.274 0.000 0.981 18 T CA -0.584 61.372 62.100 -0.241 0.000 0.965 18 T CB 1.317 70.087 68.868 -0.164 0.000 0.927 18 T HN 0.292 nan 8.240 nan 0.000 0.448 19 I N 2.240 122.587 120.570 -0.373 0.000 2.530 19 I HA 0.573 4.743 4.170 -0.000 0.000 0.297 19 I C 0.306 176.342 176.117 -0.134 0.000 1.011 19 I CA -1.418 59.654 61.300 -0.380 0.000 1.107 19 I CB 2.005 39.508 38.000 -0.827 0.000 1.285 19 I HN 0.868 nan 8.210 nan 0.000 0.436 20 A N 5.967 128.782 122.820 -0.008 0.000 2.320 20 A HA 0.322 4.642 4.320 -0.000 0.000 0.287 20 A C 1.181 178.959 177.584 0.322 0.000 1.181 20 A CA -0.537 51.594 52.037 0.156 0.000 0.831 20 A CB 0.309 19.384 19.000 0.124 0.000 1.102 20 A HN 0.924 nan 8.150 nan 0.000 0.513 21 R N 2.569 123.329 120.500 0.434 0.000 2.153 21 R HA 0.007 4.347 4.340 -0.000 0.000 0.218 21 R C 0.133 176.653 176.300 0.366 0.000 1.072 21 R CA 0.231 56.599 56.100 0.447 0.000 0.990 21 R CB -0.172 30.289 30.300 0.268 0.000 0.889 21 R HN 0.466 nan 8.270 nan 0.000 0.452 22 F N 3.814 123.856 119.950 0.153 0.000 2.578 22 F HA 0.054 4.581 4.527 -0.000 0.000 0.381 22 F C 0.101 175.979 175.800 0.129 0.000 1.069 22 F CA 0.001 58.073 58.000 0.120 0.000 1.231 22 F CB -0.104 38.962 39.000 0.110 0.000 1.086 22 F HN 0.287 nan 8.300 nan 0.000 0.564 23 N N 2.615 121.651 118.700 0.559 0.000 2.882 23 N HA -0.275 4.465 4.740 -0.000 0.000 0.249 23 N C 1.403 177.067 175.510 0.257 0.000 1.079 23 N CA 1.203 54.398 53.050 0.241 0.000 0.800 23 N CB -1.320 37.163 38.487 -0.007 0.000 1.124 23 N HN 0.853 nan 8.380 nan 0.000 0.557 24 Q N -0.733 119.244 119.800 0.295 0.000 2.248 24 Q HA -0.152 4.188 4.340 -0.000 0.000 0.208 24 Q C 1.782 177.922 176.000 0.233 0.000 0.984 24 Q CA 1.522 57.490 55.803 0.274 0.000 0.875 24 Q CB -0.533 28.354 28.738 0.249 0.000 0.910 24 Q HN 0.472 nan 8.270 nan 0.000 0.433 25 F N 0.859 120.873 119.950 0.106 0.000 2.184 25 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 25 F C 1.530 177.368 175.800 0.064 0.000 1.076 25 F CA 1.527 59.572 58.000 0.075 0.000 1.295 25 F CB 0.066 39.105 39.000 0.063 0.000 1.026 25 F HN 0.111 nan 8.300 nan 0.000 0.494 26 I N -0.633 120.110 120.570 0.288 0.000 2.729 26 I HA -0.170 4.000 4.170 -0.000 0.000 0.256 26 I C 1.879 178.040 176.117 0.073 0.000 1.115 26 I CA 0.385 61.787 61.300 0.170 0.000 1.446 26 I CB -0.460 37.646 38.000 0.177 0.000 1.176 26 I HN -0.054 nan 8.210 nan 0.000 0.446 27 N N 1.181 119.940 118.700 0.099 0.000 2.258 27 N HA -0.205 4.535 4.740 -0.000 0.000 0.187 27 N C 1.252 176.802 175.510 0.065 0.000 1.012 27 N CA 1.300 54.391 53.050 0.068 0.000 0.870 27 N CB -0.451 38.103 38.487 0.111 0.000 0.977 27 N HN 0.339 nan 8.380 nan 0.000 0.434 28 D N 0.057 120.514 120.400 0.095 0.000 2.092 28 D HA -0.099 4.541 4.640 -0.000 0.000 0.193 28 D C 1.891 178.197 176.300 0.009 0.000 0.994 28 D CA 0.894 54.945 54.000 0.085 0.000 0.828 28 D CB -0.387 40.433 40.800 0.034 0.000 0.963 28 D HN 0.104 nan 8.370 nan 0.000 0.450 29 S N -0.281 115.399 115.700 -0.034 0.000 2.382 29 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 29 S C 1.934 176.516 174.600 -0.030 0.000 1.027 29 S CA 0.323 58.498 58.200 -0.041 0.000 0.991 29 S CB -0.263 62.905 63.200 -0.053 0.000 0.823 29 S HN 0.038 nan 8.310 nan 0.000 0.469 30 L N 1.343 122.550 121.223 -0.027 0.000 2.021 30 L HA -0.093 4.247 4.340 -0.000 0.000 0.215 30 L C 2.226 179.059 176.870 -0.062 0.000 1.074 30 L CA 1.540 56.353 54.840 -0.044 0.000 0.760 30 L CB -1.081 40.946 42.059 -0.053 0.000 0.889 30 L HN 0.375 nan 8.230 nan 0.000 0.433 31 L N -0.498 120.687 121.223 -0.065 0.000 1.948 31 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 31 L C 2.200 179.039 176.870 -0.051 0.000 1.074 31 L CA 1.878 56.668 54.840 -0.084 0.000 0.753 31 L CB -1.270 40.740 42.059 -0.082 0.000 0.888 31 L HN 0.298 nan 8.230 nan 0.000 0.432 32 D N -0.148 120.237 120.400 -0.025 0.000 2.191 32 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 32 D C 2.043 178.328 176.300 -0.024 0.000 1.007 32 D CA 1.670 55.660 54.000 -0.017 0.000 0.865 32 D CB -0.827 39.965 40.800 -0.014 0.000 0.929 32 D HN 0.566 nan 8.370 nan 0.000 0.447 33 G N 0.645 109.427 108.800 -0.029 0.000 2.459 33 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 33 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 33 G C 1.754 176.635 174.900 -0.032 0.000 1.183 33 G CA 1.919 47.002 45.100 -0.027 0.000 0.776 33 G HN 0.466 nan 8.290 nan 0.000 0.552 34 A N 0.146 122.939 122.820 -0.045 0.000 1.865 34 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 34 A C 2.660 180.218 177.584 -0.043 0.000 1.191 34 A CA 2.454 54.460 52.037 -0.051 0.000 0.623 34 A CB -0.912 18.043 19.000 -0.076 0.000 0.826 34 A HN 0.391 nan 8.150 nan 0.000 0.444 35 V N 0.734 120.622 119.914 -0.044 0.000 2.231 35 V HA -0.354 3.765 4.120 -0.000 0.000 0.248 35 V C 2.329 178.411 176.094 -0.020 0.000 1.054 35 V CA 2.731 65.012 62.300 -0.032 0.000 1.015 35 V CB -1.259 30.549 31.823 -0.025 0.000 0.638 35 V HN 0.787 nan 8.190 nan 0.000 0.444 36 D N 0.406 120.796 120.400 -0.017 0.000 2.127 36 D HA -0.242 4.398 4.640 -0.000 0.000 0.190 36 D C 2.085 178.378 176.300 -0.012 0.000 1.000 36 D CA 2.022 56.015 54.000 -0.012 0.000 0.839 36 D CB -0.302 40.491 40.800 -0.011 0.000 0.955 36 D HN 0.397 nan 8.370 nan 0.000 0.446 37 A N 0.308 123.118 122.820 -0.015 0.000 1.870 37 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 37 A C 2.481 180.058 177.584 -0.012 0.000 1.224 37 A CA 2.046 54.075 52.037 -0.014 0.000 0.650 37 A CB -1.320 17.670 19.000 -0.017 0.000 0.836 37 A HN 0.437 nan 8.150 nan 0.000 0.454 38 L N -0.667 120.547 121.223 -0.016 0.000 1.963 38 L HA -0.277 4.063 4.340 -0.000 0.000 0.220 38 L C 3.146 180.013 176.870 -0.006 0.000 1.076 38 L CA 2.488 57.321 54.840 -0.012 0.000 0.772 38 L CB -1.181 40.868 42.059 -0.017 0.000 0.892 38 L HN 0.772 nan 8.230 nan 0.000 0.435 39 T N -1.975 112.576 114.554 -0.006 0.000 2.612 39 T HA -0.278 4.072 4.350 -0.000 0.000 0.259 39 T C 1.946 176.645 174.700 -0.001 0.000 1.065 39 T CA 1.248 63.347 62.100 -0.001 0.000 1.167 39 T CB -0.534 68.333 68.868 -0.001 0.000 0.863 39 T HN 0.254 nan 8.240 nan 0.000 0.407 40 R N 0.428 120.926 120.500 -0.002 0.000 2.103 40 R HA -0.078 4.262 4.340 -0.000 0.000 0.242 40 R C 2.297 178.596 176.300 -0.002 0.000 1.142 40 R CA 1.759 57.857 56.100 -0.002 0.000 0.960 40 R CB -0.304 29.995 30.300 -0.003 0.000 0.858 40 R HN 0.459 nan 8.270 nan 0.000 0.439 41 I N -0.533 120.035 120.570 -0.003 0.000 2.499 41 I HA 0.049 4.219 4.170 -0.000 0.000 0.243 41 I C 2.282 178.398 176.117 -0.001 0.000 1.085 41 I CA 1.371 62.669 61.300 -0.002 0.000 1.422 41 I CB -1.283 36.715 38.000 -0.004 0.000 1.165 41 I HN 0.373 nan 8.210 nan 0.000 0.440 42 G N -0.402 108.397 108.800 -0.002 0.000 2.920 42 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.208 42 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.208 42 G C 0.815 175.716 174.900 0.001 0.000 1.159 42 G CA 0.131 45.230 45.100 -0.000 0.000 0.784 42 G HN 0.375 nan 8.290 nan 0.000 0.535 43 Q N -1.560 118.241 119.800 0.001 0.000 2.489 43 Q HA -0.164 4.176 4.340 -0.000 0.000 0.259 43 Q C 0.382 176.384 176.000 0.004 0.000 0.934 43 Q CA 0.385 56.189 55.803 0.003 0.000 1.131 43 Q CB -2.187 26.553 28.738 0.003 0.000 1.472 43 Q HN 0.275 nan 8.270 nan 0.000 0.560 44 V N 1.317 121.234 119.914 0.005 0.000 2.572 44 V HA 0.093 4.213 4.120 -0.000 0.000 0.291 44 V C 0.883 176.983 176.094 0.009 0.000 1.039 44 V CA -0.137 62.168 62.300 0.008 0.000 1.055 44 V CB 1.198 33.026 31.823 0.009 0.000 0.969 44 V HN 0.031 nan 8.190 nan 0.000 0.482 45 K N 4.673 125.080 120.400 0.011 0.000 2.379 45 K HA 0.066 4.386 4.320 -0.000 0.000 0.284 45 K C 1.003 177.613 176.600 0.016 0.000 1.044 45 K CA -0.106 56.188 56.287 0.012 0.000 0.974 45 K CB 0.686 33.193 32.500 0.011 0.000 0.962 45 K HN 0.845 nan 8.250 nan 0.000 0.474 46 D N 1.893 122.301 120.400 0.014 0.000 2.338 46 D HA -0.114 4.526 4.640 -0.000 0.000 0.239 46 D C 0.014 176.328 176.300 0.023 0.000 1.095 46 D CA 0.226 54.236 54.000 0.016 0.000 0.888 46 D CB 0.025 40.833 40.800 0.013 0.000 0.899 46 D HN 0.563 nan 8.370 nan 0.000 0.525 47 D N -1.094 119.320 120.400 0.025 0.000 2.398 47 D HA -0.006 4.634 4.640 -0.000 0.000 0.210 47 D C 1.027 177.352 176.300 0.041 0.000 1.094 47 D CA -0.339 53.679 54.000 0.030 0.000 0.839 47 D CB -0.047 40.767 40.800 0.023 0.000 0.963 47 D HN -0.119 nan 8.370 nan 0.000 0.506 48 N N 0.372 119.097 118.700 0.042 0.000 2.299 48 N HA 0.151 4.891 4.740 -0.000 0.000 0.187 48 N C -0.062 175.504 175.510 0.093 0.000 1.099 48 N CA 0.089 53.177 53.050 0.062 0.000 0.867 48 N CB 1.099 39.613 38.487 0.046 0.000 0.974 48 N HN 0.341 nan 8.380 nan 0.000 0.477 49 I N 1.511 122.117 120.570 0.060 0.000 2.325 49 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 49 I C 0.377 176.519 176.117 0.041 0.000 1.019 49 I CA -0.233 61.089 61.300 0.037 0.000 1.302 49 I CB 1.207 39.211 38.000 0.007 0.000 1.401 49 I HN -0.105 nan 8.210 nan 0.000 0.485 50 T N 4.300 118.866 114.554 0.020 0.000 2.841 50 T HA 0.651 5.001 4.350 -0.000 0.000 0.283 50 T C -0.790 173.848 174.700 -0.102 0.000 1.000 50 T CA -0.639 61.462 62.100 0.002 0.000 0.977 50 T CB 1.802 70.728 68.868 0.096 0.000 0.979 50 T HN 0.184 nan 8.240 nan 0.000 0.446 51 V N 4.176 124.044 119.914 -0.077 0.000 2.409 51 V HA 0.547 4.667 4.120 -0.000 0.000 0.291 51 V C -0.476 175.534 176.094 -0.141 0.000 1.020 51 V CA -0.698 61.507 62.300 -0.159 0.000 0.848 51 V CB 1.741 33.475 31.823 -0.147 0.000 0.990 51 V HN 0.904 nan 8.190 nan 0.000 0.430 52 V N 4.477 124.261 119.914 -0.216 0.000 2.326 52 V HA 0.369 4.489 4.120 -0.000 0.000 0.281 52 V C -0.824 175.187 176.094 -0.139 0.000 1.015 52 V CA -0.794 61.443 62.300 -0.105 0.000 0.823 52 V CB 1.287 33.059 31.823 -0.084 0.000 1.009 52 V HN 0.897 nan 8.190 nan 0.000 0.436 53 W N 5.208 126.501 121.300 -0.012 0.000 2.437 53 W HA 0.520 5.180 4.660 -0.000 0.000 0.312 53 W C 0.314 176.838 176.519 0.009 0.000 1.242 53 W CA -0.446 56.900 57.345 0.001 0.000 1.340 53 W CB 0.973 30.438 29.460 0.008 0.000 1.327 53 W HN 0.525 nan 8.180 nan 0.000 0.476 54 V N 3.201 123.230 119.914 0.191 0.000 2.834 54 V HA 0.510 4.630 4.120 -0.000 0.000 0.313 54 V C -1.456 174.755 176.094 0.196 0.000 1.060 54 V CA -2.290 60.101 62.300 0.153 0.000 0.989 54 V CB 1.537 33.410 31.823 0.083 0.000 1.041 54 V HN 0.293 nan 8.190 nan 0.000 0.459 55 P HA 0.057 nan 4.420 nan 0.000 0.210 55 P C 0.746 178.181 177.300 0.226 0.000 1.191 55 P CA 1.593 64.793 63.100 0.167 0.000 0.917 55 P CB -0.037 31.732 31.700 0.116 0.000 0.778 56 G N -1.842 107.096 108.800 0.230 0.000 2.491 56 G HA2 0.437 4.397 3.960 -0.000 0.000 0.327 56 G HA3 0.437 4.397 3.960 -0.000 0.000 0.327 56 G C 1.012 176.044 174.900 0.219 0.000 1.189 56 G CA 0.132 45.411 45.100 0.299 0.000 0.956 56 G HN 0.212 nan 8.290 nan 0.000 0.491 57 A N -0.351 122.583 122.820 0.190 0.000 2.015 57 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 57 A C 1.907 179.566 177.584 0.125 0.000 1.163 57 A CA 1.428 53.525 52.037 0.100 0.000 0.646 57 A CB -0.634 18.388 19.000 0.037 0.000 0.806 57 A HN 0.760 nan 8.150 nan 0.000 0.448 58 Y N 1.472 121.800 120.300 0.046 0.000 2.315 58 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 58 Y C 1.940 177.862 175.900 0.035 0.000 1.154 58 Y CA 1.846 59.966 58.100 0.034 0.000 1.229 58 Y CB 0.108 38.599 38.460 0.052 0.000 0.980 58 Y HN 0.439 nan 8.280 nan 0.000 0.540 59 E N -0.152 120.074 120.200 0.043 0.000 2.299 59 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 59 E C 2.367 178.929 176.600 -0.062 0.000 0.998 59 E CA 0.487 56.868 56.400 -0.031 0.000 0.851 59 E CB -0.584 29.151 29.700 0.059 0.000 0.795 59 E HN 0.505 nan 8.360 nan 0.000 0.492 60 L N 1.088 122.285 121.223 -0.043 0.000 2.054 60 L HA -0.228 4.112 4.340 -0.000 0.000 0.220 60 L C -0.441 176.388 176.870 -0.068 0.000 1.081 60 L CA 2.028 56.834 54.840 -0.056 0.000 0.780 60 L CB -1.983 40.041 42.059 -0.058 0.000 0.893 60 L HN 0.150 nan 8.230 nan 0.000 0.438 61 P HA -0.219 nan 4.420 nan 0.000 0.210 61 P C 2.012 179.269 177.300 -0.072 0.000 1.189 61 P CA 1.280 64.332 63.100 -0.079 0.000 0.920 61 P CB -0.039 31.592 31.700 -0.115 0.000 0.782 62 L N -0.996 120.173 121.223 -0.090 0.000 2.034 62 L HA -0.325 4.015 4.340 -0.000 0.000 0.217 62 L C 2.235 179.084 176.870 -0.036 0.000 1.077 62 L CA 2.438 57.243 54.840 -0.059 0.000 0.769 62 L CB -1.133 40.891 42.059 -0.058 0.000 0.890 62 L HN -0.024 nan 8.230 nan 0.000 0.435 63 A N -0.515 122.282 122.820 -0.038 0.000 1.865 63 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 63 A C 2.321 179.880 177.584 -0.042 0.000 1.191 63 A CA 2.834 54.852 52.037 -0.031 0.000 0.623 63 A CB -1.176 17.804 19.000 -0.034 0.000 0.826 63 A HN 0.617 nan 8.150 nan 0.000 0.444 64 T N -1.921 112.600 114.554 -0.055 0.000 2.915 64 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 64 T C 1.723 176.406 174.700 -0.028 0.000 1.071 64 T CA 1.641 63.706 62.100 -0.058 0.000 1.132 64 T CB -0.343 68.487 68.868 -0.062 0.000 0.878 64 T HN 0.635 nan 8.240 nan 0.000 0.479 65 E N 1.353 121.539 120.200 -0.023 0.000 2.038 65 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 65 E C 2.511 179.116 176.600 0.008 0.000 1.000 65 E CA 1.305 57.700 56.400 -0.008 0.000 0.803 65 E CB -0.665 29.026 29.700 -0.015 0.000 0.750 65 E HN 0.643 nan 8.360 nan 0.000 0.448 66 A N 1.394 124.219 122.820 0.008 0.000 1.884 66 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 66 A C 2.303 179.922 177.584 0.058 0.000 1.197 66 A CA 1.943 53.996 52.037 0.027 0.000 0.637 66 A CB -1.008 18.007 19.000 0.025 0.000 0.827 66 A HN 0.387 nan 8.150 nan 0.000 0.450 67 L N -1.263 119.993 121.223 0.055 0.000 2.083 67 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 67 L C 3.076 180.059 176.870 0.189 0.000 1.083 67 L CA 1.197 56.114 54.840 0.129 0.000 0.752 67 L CB -0.685 41.336 42.059 -0.064 0.000 0.899 67 L HN 0.496 nan 8.230 nan 0.000 0.433 68 A N -0.212 122.663 122.820 0.092 0.000 1.872 68 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 68 A C 2.312 179.936 177.584 0.066 0.000 1.187 68 A CA 0.977 53.063 52.037 0.083 0.000 0.614 68 A CB -0.209 18.815 19.000 0.040 0.000 0.826 68 A HN 0.179 nan 8.150 nan 0.000 0.442 69 K N 0.390 120.819 120.400 0.047 0.000 2.103 69 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 69 K C 2.256 178.876 176.600 0.033 0.000 1.048 69 K CA 1.371 57.677 56.287 0.032 0.000 0.930 69 K CB -0.721 31.793 32.500 0.023 0.000 0.716 69 K HN 0.510 nan 8.250 nan 0.000 0.444 70 S N 0.112 115.843 115.700 0.052 0.000 2.407 70 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 70 S C 1.671 176.269 174.600 -0.003 0.000 1.036 70 S CA 2.163 60.385 58.200 0.036 0.000 1.013 70 S CB -0.478 62.772 63.200 0.084 0.000 0.820 70 S HN 0.566 nan 8.310 nan 0.000 0.476 71 G N -0.039 108.769 108.800 0.014 0.000 2.228 71 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.270 71 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.270 71 G C 1.031 175.882 174.900 -0.082 0.000 0.976 71 G CA 1.307 46.398 45.100 -0.015 0.000 0.636 71 G HN 1.167 nan 8.290 nan 0.000 0.542 72 K N -1.086 119.199 120.400 -0.192 0.000 2.362 72 K HA 0.371 4.691 4.320 -0.000 0.000 0.200 72 K C 0.808 177.057 176.600 -0.585 0.000 1.046 72 K CA 1.520 57.535 56.287 -0.453 0.000 0.952 72 K CB -0.298 31.801 32.500 -0.669 0.000 0.753 72 K HN 0.734 nan 8.250 nan 0.000 0.466 73 Y N -0.638 119.657 120.300 -0.008 0.000 2.509 73 Y HA 0.339 4.889 4.550 -0.000 0.000 0.341 73 Y C 0.688 176.582 175.900 -0.010 0.000 1.038 73 Y CA -1.481 56.613 58.100 -0.010 0.000 1.089 73 Y CB 2.182 40.634 38.460 -0.014 0.000 1.241 73 Y HN 0.014 nan 8.280 nan 0.000 0.468 74 D N 1.001 121.491 120.400 0.149 0.000 2.333 74 D HA 0.313 4.953 4.640 -0.000 0.000 0.208 74 D C 0.016 176.355 176.300 0.065 0.000 0.984 74 D CA 0.733 54.779 54.000 0.076 0.000 0.873 74 D CB 0.613 41.444 40.800 0.050 0.000 0.935 74 D HN 0.533 nan 8.370 nan 0.000 0.521 75 A N 0.015 122.881 122.820 0.077 0.000 2.590 75 A HA 0.467 4.787 4.320 -0.000 0.000 0.294 75 A C -1.523 176.058 177.584 -0.006 0.000 1.046 75 A CA -0.601 51.455 52.037 0.032 0.000 0.684 75 A CB 1.291 20.300 19.000 0.016 0.000 1.279 75 A HN -0.114 nan 8.150 nan 0.000 0.415 76 V N 1.353 121.246 119.914 -0.034 0.000 2.448 76 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 76 V C -0.252 175.795 176.094 -0.078 0.000 1.025 76 V CA -0.661 61.584 62.300 -0.091 0.000 0.859 76 V CB 1.582 33.344 31.823 -0.101 0.000 0.988 76 V HN 0.751 nan 8.190 nan 0.000 0.431 77 V N 4.075 123.926 119.914 -0.105 0.000 2.383 77 V HA 0.658 4.778 4.120 -0.000 0.000 0.275 77 V C 0.587 176.600 176.094 -0.134 0.000 1.036 77 V CA -0.348 61.892 62.300 -0.101 0.000 0.889 77 V CB 1.397 33.159 31.823 -0.101 0.000 0.985 77 V HN 0.981 nan 8.190 nan 0.000 0.459 78 A N 6.614 129.357 122.820 -0.128 0.000 2.253 78 A HA 0.777 5.096 4.320 -0.000 0.000 0.316 78 A C -0.915 176.543 177.584 -0.209 0.000 1.327 78 A CA -0.387 51.555 52.037 -0.158 0.000 0.917 78 A CB 0.254 19.178 19.000 -0.126 0.000 1.162 78 A HN 0.607 nan 8.150 nan 0.000 0.535 79 L N 2.300 123.398 121.223 -0.208 0.000 2.322 79 L HA 0.877 5.217 4.340 -0.000 0.000 0.281 79 L C 0.598 177.360 176.870 -0.180 0.000 1.014 79 L CA 0.175 54.892 54.840 -0.206 0.000 0.815 79 L CB 1.483 43.420 42.059 -0.204 0.000 1.247 79 L HN 0.948 nan 8.230 nan 0.000 0.421 80 G N 1.045 109.743 108.800 -0.171 0.000 2.466 80 G HA2 0.512 4.472 3.960 -0.000 0.000 0.291 80 G HA3 0.512 4.472 3.960 -0.000 0.000 0.291 80 G C -1.588 173.248 174.900 -0.107 0.000 1.460 80 G CA -0.460 44.573 45.100 -0.112 0.000 0.791 80 G HN 0.367 nan 8.290 nan 0.000 0.505 81 T N -0.077 114.438 114.554 -0.065 0.000 2.861 81 T HA 0.608 4.958 4.350 -0.000 0.000 0.287 81 T C -0.794 173.862 174.700 -0.074 0.000 1.003 81 T CA -0.343 61.723 62.100 -0.056 0.000 0.977 81 T CB 1.759 70.613 68.868 -0.023 0.000 0.996 81 T HN 0.680 nan 8.240 nan 0.000 0.448 82 V N 5.124 125.022 119.914 -0.026 0.000 2.357 82 V HA 0.462 4.582 4.120 -0.000 0.000 0.281 82 V C -0.310 175.893 176.094 0.181 0.000 1.015 82 V CA -0.735 61.571 62.300 0.011 0.000 0.827 82 V CB 0.952 32.746 31.823 -0.049 0.000 1.018 82 V HN 0.786 nan 8.190 nan 0.000 0.432 83 I N 3.832 124.469 120.570 0.111 0.000 2.385 83 I HA 0.479 4.649 4.170 -0.000 0.000 0.294 83 I C 0.722 176.913 176.117 0.125 0.000 0.988 83 I CA -0.586 60.776 61.300 0.103 0.000 1.265 83 I CB 1.339 39.341 38.000 0.003 0.000 1.388 83 I HN 0.562 nan 8.210 nan 0.000 0.480 84 R N 3.871 124.283 120.500 -0.145 0.000 2.537 84 R HA 0.337 4.677 4.340 -0.000 0.000 0.280 84 R C 0.160 176.386 176.300 -0.124 0.000 1.058 84 R CA 0.158 56.021 56.100 -0.396 0.000 1.057 84 R CB 0.655 30.400 30.300 -0.925 0.000 0.973 84 R HN 0.880 nan 8.270 nan 0.000 0.438 85 G N 1.252 110.044 108.800 -0.015 0.000 2.990 85 G HA2 0.325 4.285 3.960 -0.000 0.000 0.208 85 G HA3 0.325 4.285 3.960 -0.000 0.000 0.208 85 G C 0.556 175.455 174.900 -0.001 0.000 1.334 85 G CA -0.302 44.807 45.100 0.015 0.000 1.024 85 G HN 0.680 nan 8.290 nan 0.000 0.574 86 G N -1.146 107.664 108.800 0.018 0.000 2.484 86 G HA2 0.256 4.216 3.960 -0.000 0.000 0.218 86 G HA3 0.256 4.216 3.960 -0.000 0.000 0.218 86 G C 0.974 175.892 174.900 0.030 0.000 1.130 86 G CA 1.721 46.828 45.100 0.012 0.000 0.784 86 G HN 0.966 nan 8.290 nan 0.000 0.543 87 T N -3.764 110.830 114.554 0.065 0.000 2.938 87 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 87 T C 1.020 175.799 174.700 0.132 0.000 1.028 87 T CA 0.066 62.224 62.100 0.096 0.000 1.005 87 T CB 1.957 70.894 68.868 0.116 0.000 1.157 87 T HN 0.201 nan 8.240 nan 0.000 0.550 88 A N -0.462 122.442 122.820 0.140 0.000 2.276 88 A HA 0.092 4.412 4.320 -0.000 0.000 0.212 88 A C 1.796 179.459 177.584 0.131 0.000 1.230 88 A CA 0.239 52.338 52.037 0.103 0.000 0.844 88 A CB -1.446 17.582 19.000 0.047 0.000 0.860 88 A HN 1.044 nan 8.150 nan 0.000 0.486 89 H N -0.745 118.416 119.070 0.151 0.000 2.352 89 H HA -0.226 4.330 4.556 -0.000 0.000 0.299 89 H C 1.742 177.140 175.328 0.116 0.000 1.097 89 H CA 2.151 58.302 56.048 0.173 0.000 1.311 89 H CB -0.243 29.599 29.762 0.133 0.000 1.377 89 H HN 0.610 nan 8.280 nan 0.000 0.504 90 F N 1.968 121.928 119.950 0.017 0.000 2.087 90 F HA -0.277 4.250 4.527 0.000 0.000 0.299 90 F C 2.444 178.154 175.800 -0.150 0.000 1.100 90 F CA 2.232 60.197 58.000 -0.059 0.000 1.226 90 F CB -0.344 38.640 39.000 -0.026 0.000 0.983 90 F HN 0.161 nan 8.300 nan 0.000 0.479 91 E N -0.522 119.550 120.200 -0.213 0.000 2.058 91 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 91 E C 1.965 178.261 176.600 -0.508 0.000 0.997 91 E CA 2.169 58.299 56.400 -0.450 0.000 0.801 91 E CB -0.512 28.843 29.700 -0.574 0.000 0.746 91 E HN 0.640 nan 8.360 nan 0.000 0.450 92 Y N -1.130 119.056 120.300 -0.189 0.000 2.365 92 Y HA -0.021 4.529 4.550 0.000 0.000 0.293 92 Y C 2.114 177.907 175.900 -0.178 0.000 1.119 92 Y CA 0.423 58.425 58.100 -0.163 0.000 1.203 92 Y CB -0.507 37.860 38.460 -0.155 0.000 1.026 92 Y HN -0.078 nan 8.280 nan 0.000 0.549 93 V N 0.170 119.963 119.914 -0.200 0.000 2.216 93 V HA -0.318 3.802 4.120 -0.000 0.000 0.243 93 V C 2.585 178.642 176.094 -0.062 0.000 1.044 93 V CA 2.015 64.241 62.300 -0.122 0.000 0.995 93 V CB -1.459 30.219 31.823 -0.241 0.000 0.633 93 V HN 0.397 nan 8.190 nan 0.000 0.446 94 A N 0.379 123.039 122.820 -0.267 0.000 1.978 94 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 94 A C 2.307 179.830 177.584 -0.100 0.000 1.170 94 A CA 2.130 54.030 52.037 -0.228 0.000 0.636 94 A CB -1.205 17.477 19.000 -0.529 0.000 0.810 94 A HN 0.585 nan 8.150 nan 0.000 0.448 95 G N -0.597 108.131 108.800 -0.119 0.000 2.454 95 G HA2 0.092 4.052 3.960 -0.000 0.000 0.214 95 G HA3 0.092 4.052 3.960 -0.000 0.000 0.214 95 G C 1.529 176.448 174.900 0.031 0.000 1.217 95 G CA 0.968 46.043 45.100 -0.042 0.000 0.799 95 G HN 0.752 nan 8.290 nan 0.000 0.538 96 G N 0.535 109.399 108.800 0.107 0.000 2.564 96 G HA2 0.156 4.116 3.960 -0.000 0.000 0.216 96 G HA3 0.156 4.116 3.960 -0.000 0.000 0.216 96 G C 1.630 176.558 174.900 0.046 0.000 1.124 96 G CA 1.503 46.682 45.100 0.132 0.000 0.764 96 G HN 0.690 nan 8.290 nan 0.000 0.550 97 A N 0.224 123.087 122.820 0.071 0.000 1.920 97 A HA 0.249 4.569 4.320 -0.000 0.000 0.209 97 A C 2.523 180.197 177.584 0.150 0.000 1.229 97 A CA 1.550 53.631 52.037 0.072 0.000 0.671 97 A CB -0.643 18.411 19.000 0.090 0.000 0.886 97 A HN 0.372 nan 8.150 nan 0.000 0.461 98 S N 0.635 116.432 115.700 0.162 0.000 2.359 98 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 98 S C 1.743 176.313 174.600 -0.050 0.000 1.035 98 S CA 2.085 60.307 58.200 0.036 0.000 1.018 98 S CB -0.637 62.437 63.200 -0.211 0.000 0.876 98 S HN 0.698 nan 8.310 nan 0.000 0.448 99 N N 0.368 119.047 118.700 -0.036 0.000 2.250 99 N HA 0.091 4.831 4.740 -0.000 0.000 0.181 99 N C 2.046 177.542 175.510 -0.023 0.000 1.017 99 N CA 0.733 53.760 53.050 -0.040 0.000 0.866 99 N CB -0.590 37.881 38.487 -0.027 0.000 0.985 99 N HN 0.494 nan 8.380 nan 0.000 0.429 100 G N 1.752 110.542 108.800 -0.018 0.000 2.514 100 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 100 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 100 G C 1.431 176.320 174.900 -0.017 0.000 1.198 100 G CA 0.692 45.771 45.100 -0.035 0.000 0.780 100 G HN 0.126 nan 8.290 nan 0.000 0.565 101 L N 0.704 121.936 121.223 0.015 0.000 2.012 101 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 101 L C 3.473 180.357 176.870 0.023 0.000 1.073 101 L CA 1.192 56.054 54.840 0.038 0.000 0.748 101 L CB -0.499 41.635 42.059 0.125 0.000 0.891 101 L HN 0.329 nan 8.230 nan 0.000 0.431 102 A N -1.038 121.784 122.820 0.004 0.000 1.940 102 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 102 A C 2.534 180.107 177.584 -0.019 0.000 1.176 102 A CA 2.153 54.177 52.037 -0.023 0.000 0.631 102 A CB -0.707 18.253 19.000 -0.067 0.000 0.814 102 A HN 0.395 nan 8.150 nan 0.000 0.446 103 S N -0.690 114.999 115.700 -0.019 0.000 2.343 103 S HA -0.139 4.331 4.470 -0.000 0.000 0.219 103 S C 1.944 176.537 174.600 -0.011 0.000 1.033 103 S CA 1.616 59.806 58.200 -0.017 0.000 1.014 103 S CB -0.613 62.576 63.200 -0.018 0.000 0.915 103 S HN 0.321 nan 8.310 nan 0.000 0.435 104 V N 2.522 122.430 119.914 -0.010 0.000 2.250 104 V HA -0.298 3.822 4.120 -0.000 0.000 0.253 104 V C 2.854 178.947 176.094 -0.002 0.000 1.065 104 V CA 2.195 64.491 62.300 -0.007 0.000 1.039 104 V CB -1.500 30.317 31.823 -0.009 0.000 0.647 104 V HN 0.648 nan 8.190 nan 0.000 0.446 105 A N -0.804 122.016 122.820 0.001 0.000 1.892 105 A HA -0.364 3.956 4.320 -0.000 0.000 0.218 105 A C 2.274 179.858 177.584 0.000 0.000 1.188 105 A CA 2.466 54.505 52.037 0.003 0.000 0.631 105 A CB -0.672 18.332 19.000 0.005 0.000 0.822 105 A HN 0.679 nan 8.150 nan 0.000 0.447 106 Q N -0.769 119.028 119.800 -0.005 0.000 2.124 106 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 106 Q C 1.068 177.065 176.000 -0.004 0.000 0.977 106 Q CA 1.921 57.721 55.803 -0.006 0.000 0.850 106 Q CB -0.136 28.596 28.738 -0.011 0.000 0.901 106 Q HN 0.636 nan 8.270 nan 0.000 0.429 107 D N -0.181 120.217 120.400 -0.003 0.000 2.162 107 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 107 D C 2.016 178.317 176.300 0.002 0.000 0.964 107 D CA 1.518 55.517 54.000 -0.002 0.000 0.847 107 D CB -0.281 40.518 40.800 -0.002 0.000 0.988 107 D HN 0.344 nan 8.370 nan 0.000 0.480 108 S N -0.468 115.234 115.700 0.004 0.000 2.522 108 S HA 0.150 4.620 4.470 -0.000 0.000 0.227 108 S C 1.916 176.522 174.600 0.009 0.000 0.986 108 S CA 1.048 59.253 58.200 0.008 0.000 0.929 108 S CB -0.088 63.120 63.200 0.014 0.000 0.769 108 S HN 0.330 nan 8.310 nan 0.000 0.529 109 G N 0.463 109.267 108.800 0.006 0.000 2.196 109 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.268 109 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.268 109 G C 0.167 175.073 174.900 0.010 0.000 0.975 109 G CA 0.420 45.524 45.100 0.006 0.000 0.648 109 G HN 0.805 nan 8.290 nan 0.000 0.538 110 V N 2.142 122.065 119.914 0.015 0.000 2.614 110 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 110 V C -1.454 174.649 176.094 0.015 0.000 1.049 110 V CA -1.283 61.029 62.300 0.021 0.000 1.038 110 V CB 1.280 33.122 31.823 0.031 0.000 0.980 110 V HN 0.114 nan 8.190 nan 0.000 0.481 111 P HA 0.239 nan 4.420 nan 0.000 0.271 111 P C -0.873 176.433 177.300 0.010 0.000 1.216 111 P CA -0.006 63.101 63.100 0.012 0.000 0.771 111 P CB 0.672 32.379 31.700 0.011 0.000 0.864 112 V N 2.845 122.767 119.914 0.014 0.000 2.448 112 V HA 0.619 4.739 4.120 -0.000 0.000 0.295 112 V C 0.172 176.288 176.094 0.037 0.000 1.025 112 V CA -0.923 61.386 62.300 0.016 0.000 0.859 112 V CB 1.593 33.429 31.823 0.021 0.000 0.988 112 V HN 0.597 nan 8.190 nan 0.000 0.431 113 A N 4.346 127.180 122.820 0.023 0.000 2.260 113 A HA 0.659 4.979 4.320 -0.000 0.000 0.308 113 A C -0.666 176.958 177.584 0.066 0.000 1.254 113 A CA -0.305 51.756 52.037 0.040 0.000 0.874 113 A CB 0.093 19.093 19.000 -0.000 0.000 1.153 113 A HN 0.793 nan 8.150 nan 0.000 0.527 114 F N 3.808 123.736 119.950 -0.036 0.000 2.567 114 F HA 0.462 4.989 4.527 -0.000 0.000 0.352 114 F C 1.070 176.849 175.800 -0.033 0.000 1.229 114 F CA -0.265 57.713 58.000 -0.036 0.000 1.228 114 F CB 0.275 39.256 39.000 -0.031 0.000 1.568 114 F HN 0.511 nan 8.300 nan 0.000 0.634 115 G N 4.943 113.548 108.800 -0.326 0.000 4.198 115 G HA2 0.437 4.397 3.960 -0.000 0.000 0.282 115 G HA3 0.437 4.397 3.960 -0.000 0.000 0.282 115 G C -1.087 173.554 174.900 -0.432 0.000 1.262 115 G CA -0.292 44.638 45.100 -0.283 0.000 1.473 115 G HN 0.334 nan 8.290 nan 0.000 0.624 116 V N 1.618 121.048 119.914 -0.806 0.000 2.357 116 V HA 0.373 4.493 4.120 -0.000 0.000 0.284 116 V C 0.401 176.299 176.094 -0.326 0.000 1.018 116 V CA -0.980 60.935 62.300 -0.642 0.000 0.841 116 V CB 1.485 32.764 31.823 -0.906 0.000 0.991 116 V HN 0.278 nan 8.190 nan 0.000 0.437 117 L N 4.767 125.900 121.223 -0.149 0.000 2.416 117 L HA 0.415 4.755 4.340 -0.000 0.000 0.272 117 L C 0.493 177.381 176.870 0.030 0.000 1.161 117 L CA 0.220 55.042 54.840 -0.029 0.000 0.845 117 L CB 1.120 43.172 42.059 -0.011 0.000 1.119 117 L HN 0.843 nan 8.230 nan 0.000 0.464 118 T N -1.478 113.143 114.554 0.111 0.000 3.226 118 T HA 0.342 4.692 4.350 -0.000 0.000 0.378 118 T C -0.050 174.799 174.700 0.249 0.000 1.380 118 T CA -0.838 61.396 62.100 0.223 0.000 1.396 118 T CB 0.638 69.640 68.868 0.223 0.000 1.044 118 T HN 0.665 nan 8.240 nan 0.000 0.586 119 T N -0.795 113.869 114.554 0.184 0.000 2.937 119 T HA 0.568 4.918 4.350 -0.000 0.000 0.283 119 T C 0.587 175.255 174.700 -0.053 0.000 1.012 119 T CA -0.835 61.303 62.100 0.063 0.000 0.997 119 T CB 1.821 70.709 68.868 0.033 0.000 1.136 119 T HN 0.146 nan 8.240 nan 0.000 0.551 120 E N 0.274 120.416 120.200 -0.097 0.000 2.364 120 E HA 0.171 4.521 4.350 -0.000 0.000 0.196 120 E C 0.812 177.343 176.600 -0.115 0.000 0.990 120 E CA 0.349 56.646 56.400 -0.172 0.000 0.886 120 E CB 0.346 29.965 29.700 -0.136 0.000 0.866 120 E HN 0.769 nan 8.360 nan 0.000 0.493 121 S N -0.705 114.957 115.700 -0.063 0.000 2.588 121 S HA 0.381 4.851 4.470 -0.000 0.000 0.275 121 S C 0.724 175.309 174.600 -0.024 0.000 1.130 121 S CA -0.708 57.465 58.200 -0.045 0.000 0.855 121 S CB 1.004 64.181 63.200 -0.037 0.000 1.116 121 S HN -0.148 nan 8.310 nan 0.000 0.472 122 I N 1.207 121.762 120.570 -0.024 0.000 2.286 122 I HA -0.059 4.111 4.170 -0.000 0.000 0.248 122 I C 2.652 178.769 176.117 0.001 0.000 1.115 122 I CA 1.745 63.035 61.300 -0.016 0.000 1.392 122 I CB -0.859 37.117 38.000 -0.040 0.000 1.065 122 I HN 0.957 nan 8.210 nan 0.000 0.418 123 E N 1.222 121.419 120.200 -0.006 0.000 2.065 123 E HA -0.300 4.050 4.350 -0.000 0.000 0.201 123 E C 2.153 178.761 176.600 0.013 0.000 1.016 123 E CA 1.958 58.360 56.400 0.004 0.000 0.818 123 E CB -0.310 29.388 29.700 -0.004 0.000 0.749 123 E HN 0.573 nan 8.360 nan 0.000 0.453 124 Q N -0.428 119.375 119.800 0.006 0.000 2.084 124 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 124 Q C 2.285 178.298 176.000 0.022 0.000 0.978 124 Q CA 1.373 57.183 55.803 0.011 0.000 0.844 124 Q CB -0.261 28.479 28.738 0.004 0.000 0.898 124 Q HN 0.452 nan 8.270 nan 0.000 0.426 125 A N 1.343 124.178 122.820 0.026 0.000 1.883 125 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 125 A C 2.023 179.637 177.584 0.049 0.000 1.186 125 A CA 1.270 53.329 52.037 0.037 0.000 0.624 125 A CB -0.647 18.378 19.000 0.041 0.000 0.822 125 A HN 0.302 nan 8.150 nan 0.000 0.444 126 I N -0.042 120.565 120.570 0.062 0.000 2.264 126 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 126 I C 2.176 178.323 176.117 0.049 0.000 1.111 126 I CA 1.627 62.973 61.300 0.077 0.000 1.382 126 I CB -1.599 36.455 38.000 0.090 0.000 1.060 126 I HN 0.478 nan 8.210 nan 0.000 0.418 127 E N 0.838 121.059 120.200 0.036 0.000 2.153 127 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 127 E C 2.038 178.651 176.600 0.021 0.000 0.988 127 E CA 0.869 57.284 56.400 0.025 0.000 0.811 127 E CB -0.006 29.706 29.700 0.020 0.000 0.746 127 E HN 0.489 nan 8.360 nan 0.000 0.466 128 R N -0.436 120.077 120.500 0.022 0.000 2.334 128 R HA 0.207 4.547 4.340 -0.000 0.000 0.216 128 R C 0.901 177.207 176.300 0.010 0.000 0.905 128 R CA 0.273 56.383 56.100 0.016 0.000 1.064 128 R CB 0.747 31.057 30.300 0.017 0.000 1.046 128 R HN -0.066 nan 8.270 nan 0.000 0.508 129 A N 0.602 123.432 122.820 0.016 0.000 2.684 129 A HA 0.440 4.760 4.320 -0.000 0.000 0.288 129 A C 0.731 178.317 177.584 0.004 0.000 1.337 129 A CA 0.201 52.244 52.037 0.010 0.000 0.946 129 A CB 0.079 19.094 19.000 0.025 0.000 1.093 129 A HN 0.297 nan 8.150 nan 0.000 0.543 130 G N -0.617 108.185 108.800 0.004 0.000 2.245 130 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.130 130 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.130 130 G C 0.221 175.125 174.900 0.006 0.000 1.040 130 G CA 0.557 45.657 45.100 0.000 0.000 0.713 130 G HN 1.395 nan 8.290 nan 0.000 0.488 131 T N -3.299 111.261 114.554 0.010 0.000 2.442 131 T HA 0.518 4.868 4.350 -0.000 0.000 0.196 131 T C 1.559 176.265 174.700 0.011 0.000 0.744 131 T CA 0.644 62.752 62.100 0.012 0.000 1.320 131 T CB 0.413 69.293 68.868 0.019 0.000 1.899 131 T HN 0.068 nan 8.240 nan 0.000 0.464 132 K N 1.391 121.798 120.400 0.012 0.000 2.052 132 K HA -0.087 4.233 4.320 -0.000 0.000 0.215 132 K C 1.843 178.449 176.600 0.009 0.000 1.053 132 K CA 1.875 58.169 56.287 0.010 0.000 0.934 132 K CB -0.644 31.862 32.500 0.011 0.000 0.717 132 K HN 0.607 nan 8.250 nan 0.000 0.450 133 A N 1.063 123.889 122.820 0.011 0.000 2.640 133 A HA 0.417 4.737 4.320 -0.000 0.000 0.282 133 A C 0.695 178.284 177.584 0.009 0.000 1.357 133 A CA 0.355 52.398 52.037 0.011 0.000 0.946 133 A CB -0.681 18.327 19.000 0.013 0.000 1.065 133 A HN 0.450 nan 8.150 nan 0.000 0.541 134 G N 0.363 109.167 108.800 0.007 0.000 2.601 134 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 134 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 134 G C -0.247 174.653 174.900 0.001 0.000 1.294 134 G CA 0.027 45.129 45.100 0.003 0.000 0.912 134 G HN 0.834 nan 8.290 nan 0.000 0.574 135 N N 0.400 119.098 118.700 -0.003 0.000 2.617 135 N HA 0.267 5.007 4.740 -0.000 0.000 0.263 135 N C 1.098 176.600 175.510 -0.015 0.000 1.074 135 N CA -0.499 52.546 53.050 -0.009 0.000 0.841 135 N CB 1.180 39.660 38.487 -0.013 0.000 1.221 135 N HN 0.561 nan 8.380 nan 0.000 0.529 136 K N 1.174 121.564 120.400 -0.016 0.000 2.281 136 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 136 K C 1.480 178.055 176.600 -0.041 0.000 1.046 136 K CA 1.130 57.403 56.287 -0.023 0.000 0.938 136 K CB 0.079 32.563 32.500 -0.027 0.000 0.737 136 K HN 0.620 nan 8.250 nan 0.000 0.458 137 G N 1.181 109.953 108.800 -0.046 0.000 2.484 137 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.215 137 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.215 137 G C 1.608 176.479 174.900 -0.049 0.000 1.219 137 G CA 1.085 46.149 45.100 -0.060 0.000 0.791 137 G HN 0.361 nan 8.290 nan 0.000 0.550 138 A N 0.488 123.287 122.820 -0.035 0.000 1.978 138 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 138 A C 2.181 179.752 177.584 -0.021 0.000 1.170 138 A CA 2.163 54.183 52.037 -0.027 0.000 0.636 138 A CB -0.463 18.525 19.000 -0.020 0.000 0.810 138 A HN 0.560 nan 8.150 nan 0.000 0.448 139 E N -0.152 120.037 120.200 -0.018 0.000 2.072 139 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 139 E C 2.123 178.717 176.600 -0.009 0.000 0.985 139 E CA 0.958 57.353 56.400 -0.009 0.000 0.801 139 E CB -0.261 29.437 29.700 -0.002 0.000 0.750 139 E HN 0.522 nan 8.360 nan 0.000 0.452 140 A N 1.317 124.125 122.820 -0.019 0.000 1.898 140 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 140 A C 2.413 179.983 177.584 -0.024 0.000 1.181 140 A CA 1.699 53.724 52.037 -0.020 0.000 0.620 140 A CB -0.771 18.200 19.000 -0.049 0.000 0.819 140 A HN 0.421 nan 8.150 nan 0.000 0.442 141 A N -0.529 122.271 122.820 -0.034 0.000 1.883 141 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 141 A C 2.040 179.613 177.584 -0.019 0.000 1.186 141 A CA 1.839 53.857 52.037 -0.033 0.000 0.624 141 A CB -0.575 18.403 19.000 -0.037 0.000 0.822 141 A HN 0.399 nan 8.150 nan 0.000 0.444 142 L N 0.358 121.573 121.223 -0.013 0.000 2.017 142 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 142 L C 3.011 179.880 176.870 -0.002 0.000 1.073 142 L CA 2.605 57.441 54.840 -0.007 0.000 0.745 142 L CB -1.381 40.675 42.059 -0.005 0.000 0.894 142 L HN 0.661 nan 8.230 nan 0.000 0.432 143 T N -3.472 111.082 114.554 0.000 0.000 2.881 143 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 143 T C 1.885 176.588 174.700 0.005 0.000 1.068 143 T CA 0.983 63.087 62.100 0.006 0.000 1.131 143 T CB -0.526 68.350 68.868 0.014 0.000 0.871 143 T HN 0.255 nan 8.240 nan 0.000 0.479 144 A N 2.154 124.974 122.820 -0.000 0.000 1.845 144 A HA 0.139 4.459 4.320 -0.000 0.000 0.215 144 A C 2.434 180.018 177.584 0.001 0.000 1.195 144 A CA 1.446 53.481 52.037 -0.002 0.000 0.616 144 A CB -0.997 17.996 19.000 -0.012 0.000 0.832 144 A HN 0.511 nan 8.150 nan 0.000 0.443 145 L N -0.822 120.400 121.223 -0.001 0.000 1.971 145 L HA -0.275 4.065 4.340 -0.000 0.000 0.215 145 L C 2.726 179.598 176.870 0.003 0.000 1.072 145 L CA 2.148 56.989 54.840 0.002 0.000 0.758 145 L CB -0.762 41.297 42.059 0.000 0.000 0.889 145 L HN 0.615 nan 8.230 nan 0.000 0.433 146 E N -0.230 119.971 120.200 0.003 0.000 2.114 146 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 146 E C 2.357 178.959 176.600 0.004 0.000 1.008 146 E CA 1.543 57.945 56.400 0.003 0.000 0.810 146 E CB 0.047 29.748 29.700 0.003 0.000 0.739 146 E HN 0.284 nan 8.360 nan 0.000 0.456 147 M N 0.366 119.969 119.600 0.005 0.000 2.080 147 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 147 M C 2.372 178.676 176.300 0.006 0.000 1.068 147 M CA 1.320 56.624 55.300 0.006 0.000 1.109 147 M CB -0.917 31.687 32.600 0.007 0.000 1.342 147 M HN 0.260 nan 8.290 nan 0.000 0.405 148 I N 0.645 121.220 120.570 0.008 0.000 2.113 148 I HA -0.407 3.763 4.170 -0.000 0.000 0.242 148 I C 1.997 178.118 176.117 0.007 0.000 1.057 148 I CA 1.552 62.858 61.300 0.009 0.000 1.314 148 I CB -0.723 37.284 38.000 0.011 0.000 1.022 148 I HN 0.345 nan 8.210 nan 0.000 0.408 149 N N 0.355 119.059 118.700 0.005 0.000 2.142 149 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 149 N C 1.851 177.363 175.510 0.003 0.000 1.023 149 N CA 1.026 54.079 53.050 0.004 0.000 0.852 149 N CB -0.641 37.848 38.487 0.003 0.000 0.998 149 N HN 0.164 nan 8.380 nan 0.000 0.424 150 V N 1.525 121.441 119.914 0.003 0.000 2.332 150 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 150 V C 2.315 178.411 176.094 0.002 0.000 1.055 150 V CA 1.311 63.612 62.300 0.002 0.000 1.038 150 V CB -0.539 31.285 31.823 0.002 0.000 0.651 150 V HN 0.240 nan 8.190 nan 0.000 0.450 151 L N -0.362 120.863 121.223 0.003 0.000 1.988 151 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 151 L C 2.604 179.476 176.870 0.003 0.000 1.071 151 L CA 2.029 56.871 54.840 0.003 0.000 0.744 151 L CB -0.701 41.361 42.059 0.005 0.000 0.893 151 L HN 0.264 nan 8.230 nan 0.000 0.433 152 K N 0.711 121.113 120.400 0.003 0.000 2.163 152 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 152 K C 1.416 178.017 176.600 0.002 0.000 1.048 152 K CA 1.644 57.933 56.287 0.003 0.000 0.928 152 K CB -0.156 32.346 32.500 0.003 0.000 0.716 152 K HN 0.326 nan 8.250 nan 0.000 0.459 153 A N 1.203 124.023 122.820 0.002 0.000 2.324 153 A HA 0.230 4.550 4.320 -0.000 0.000 0.240 153 A C 0.160 177.744 177.584 0.000 0.000 1.347 153 A CA 0.057 52.095 52.037 0.001 0.000 1.036 153 A CB -0.852 18.148 19.000 0.001 0.000 0.917 153 A HN 0.396 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