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_B 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 5.015 123.715 118.700 -0.001 0.000 2.509 2 N HA 0.800 5.540 4.740 0.000 0.000 0.287 2 N C -1.329 174.181 175.510 -0.001 0.000 1.121 2 N CA -0.701 52.349 53.050 -0.001 0.000 0.977 2 N CB 1.606 40.092 38.487 -0.001 0.000 1.167 2 N HN 0.632 nan 8.380 nan 0.000 0.476 3 I N 1.077 121.647 120.570 -0.001 0.000 2.730 3 I HA 0.362 4.532 4.170 0.000 0.000 0.298 3 I C -0.635 175.482 176.117 -0.000 0.000 1.089 3 I CA -1.028 60.272 61.300 -0.001 0.000 1.041 3 I CB 2.159 40.159 38.000 -0.000 0.000 1.235 3 I HN 0.512 nan 8.210 nan 0.000 0.423 4 I N 5.357 125.927 120.570 -0.000 0.000 2.390 4 I HA 0.339 4.510 4.170 0.000 0.000 0.283 4 I C -0.594 175.523 176.117 0.000 0.000 1.016 4 I CA -0.674 60.626 61.300 -0.000 0.000 1.151 4 I CB 1.022 39.022 38.000 -0.000 0.000 1.293 4 I HN 0.380 nan 8.210 nan 0.000 0.458 5 K N 5.546 125.946 120.400 0.000 0.000 2.274 5 K HA 0.762 5.082 4.320 0.000 0.000 0.262 5 K C -0.462 176.138 176.600 0.001 0.000 0.961 5 K CA -0.523 55.764 56.287 0.001 0.000 0.833 5 K CB 2.837 35.337 32.500 0.001 0.000 1.102 5 K HN 0.628 nan 8.250 nan 0.000 0.436 6 A N 2.755 125.575 122.820 0.001 0.000 2.256 6 A HA 0.356 4.676 4.320 0.000 0.000 0.318 6 A C -0.390 177.195 177.584 0.002 0.000 1.103 6 A CA -0.691 51.347 52.037 0.002 0.000 0.860 6 A CB 0.667 19.668 19.000 0.002 0.000 1.182 6 A HN 0.873 nan 8.150 nan 0.000 0.501 7 N N -0.753 117.948 118.700 0.002 0.000 2.404 7 N HA 0.358 5.098 4.740 0.000 0.000 0.297 7 N C 0.691 176.202 175.510 0.002 0.000 1.163 7 N CA -0.072 52.979 53.050 0.001 0.000 0.864 7 N CB 1.968 40.456 38.487 0.001 0.000 1.247 7 N HN 0.480 nan 8.380 nan 0.000 0.510 8 V N -0.446 119.469 119.914 0.001 0.000 3.129 8 V HA 0.329 4.449 4.120 0.000 0.000 0.259 8 V C 0.925 177.020 176.094 0.001 0.000 1.116 8 V CA 0.311 62.611 62.300 0.001 0.000 1.127 8 V CB -0.819 31.004 31.823 -0.000 0.000 0.742 8 V HN 0.590 nan 8.190 nan 0.000 0.474 9 A N 0.659 123.480 122.820 0.001 0.000 2.409 9 A HA 0.778 5.098 4.320 0.000 0.000 0.262 9 A C 0.384 177.969 177.584 0.003 0.000 1.113 9 A CA 0.463 52.501 52.037 0.002 0.000 0.790 9 A CB 0.024 19.025 19.000 0.002 0.000 1.046 9 A HN 1.765 nan 8.150 nan 0.000 0.496 10 A N 4.593 127.415 122.820 0.004 0.000 2.770 10 A HA 0.582 4.902 4.320 0.000 0.000 0.295 10 A C -2.191 175.397 177.584 0.007 0.000 1.256 10 A CA -0.506 51.534 52.037 0.005 0.000 0.870 10 A CB 0.633 19.637 19.000 0.006 0.000 1.451 10 A HN 0.505 nan 8.150 nan 0.000 0.505 11 P HA -0.020 nan 4.420 nan 0.000 0.220 11 P C 0.256 177.561 177.300 0.008 0.000 1.152 11 P CA 1.089 64.193 63.100 0.007 0.000 0.812 11 P CB 0.279 31.982 31.700 0.005 0.000 0.792 12 D N 0.002 120.406 120.400 0.007 0.000 2.323 12 D HA 0.190 4.830 4.640 0.000 0.000 0.239 12 D C 0.791 177.097 176.300 0.010 0.000 1.129 12 D CA 0.197 54.201 54.000 0.006 0.000 0.865 12 D CB -0.118 40.684 40.800 0.003 0.000 0.913 12 D HN 0.161 nan 8.370 nan 0.000 0.517 13 A N 0.267 123.096 122.820 0.015 0.000 2.279 13 A HA 0.744 5.064 4.320 0.000 0.000 0.303 13 A C 0.569 178.176 177.584 0.038 0.000 1.108 13 A CA -0.510 51.541 52.037 0.024 0.000 0.830 13 A CB 0.638 19.653 19.000 0.025 0.000 1.106 13 A HN 0.198 nan 8.150 nan 0.000 0.493 14 R N 0.780 121.316 120.500 0.060 0.000 2.409 14 R HA 0.640 4.980 4.340 0.000 0.000 0.313 14 R C -1.314 175.106 176.300 0.199 0.000 0.953 14 R CA -0.428 55.739 56.100 0.112 0.000 0.849 14 R CB 0.817 31.160 30.300 0.072 0.000 1.171 14 R HN 0.962 nan 8.270 nan 0.000 0.458 15 V N 1.237 121.247 119.914 0.160 0.000 2.604 15 V HA 0.876 4.996 4.120 0.000 0.000 0.305 15 V C 0.105 176.158 176.094 -0.068 0.000 1.043 15 V CA -0.955 61.386 62.300 0.067 0.000 0.888 15 V CB 1.928 33.754 31.823 0.006 0.000 0.995 15 V HN 1.126 nan 8.190 nan 0.000 0.429 16 A N 5.462 128.110 122.820 -0.286 0.000 2.318 16 A HA 0.881 5.201 4.320 0.000 0.000 0.324 16 A C -0.764 176.637 177.584 -0.305 0.000 1.170 16 A CA -0.509 51.223 52.037 -0.508 0.000 0.810 16 A CB 0.644 18.994 19.000 -1.083 0.000 1.198 16 A HN 0.762 nan 8.150 nan 0.000 0.484 17 I N 2.423 122.833 120.570 -0.267 0.000 2.354 17 I HA 0.340 4.510 4.170 0.000 0.000 0.292 17 I C 0.224 176.175 176.117 -0.276 0.000 0.989 17 I CA -0.316 60.839 61.300 -0.242 0.000 1.188 17 I CB 2.154 40.016 38.000 -0.231 0.000 1.342 17 I HN 0.712 nan 8.210 nan 0.000 0.457 18 T N 5.041 119.447 114.554 -0.248 0.000 2.758 18 T HA 0.656 5.006 4.350 0.000 0.000 0.285 18 T C -0.364 174.173 174.700 -0.272 0.000 0.981 18 T CA -0.573 61.383 62.100 -0.239 0.000 0.965 18 T CB 1.215 69.985 68.868 -0.164 0.000 0.927 18 T HN 0.297 nan 8.240 nan 0.000 0.448 19 I N 2.346 122.692 120.570 -0.374 0.000 2.530 19 I HA 0.573 4.743 4.170 0.000 0.000 0.297 19 I C 0.336 176.363 176.117 -0.150 0.000 1.011 19 I CA -1.390 59.678 61.300 -0.387 0.000 1.107 19 I CB 1.983 39.481 38.000 -0.836 0.000 1.285 19 I HN 0.870 nan 8.210 nan 0.000 0.436 20 A N 6.033 128.841 122.820 -0.020 0.000 2.320 20 A HA 0.322 4.642 4.320 0.000 0.000 0.287 20 A C 1.184 178.954 177.584 0.310 0.000 1.181 20 A CA -0.544 51.581 52.037 0.148 0.000 0.831 20 A CB 0.329 19.404 19.000 0.125 0.000 1.102 20 A HN 0.923 nan 8.150 nan 0.000 0.513 21 R N 2.533 123.293 120.500 0.433 0.000 2.153 21 R HA 0.004 4.344 4.340 0.000 0.000 0.218 21 R C 0.096 176.616 176.300 0.367 0.000 1.072 21 R CA 0.217 56.591 56.100 0.457 0.000 0.990 21 R CB -0.175 30.296 30.300 0.285 0.000 0.889 21 R HN 0.462 nan 8.270 nan 0.000 0.452 22 F N 3.814 123.857 119.950 0.155 0.000 2.602 22 F HA 0.037 4.564 4.527 -0.000 0.000 0.385 22 F C 0.130 176.008 175.800 0.130 0.000 1.063 22 F CA 0.088 58.161 58.000 0.122 0.000 1.233 22 F CB -0.114 38.953 39.000 0.112 0.000 1.067 22 F HN 0.291 nan 8.300 nan 0.000 0.564 23 N N 2.581 121.626 118.700 0.575 0.000 2.882 23 N HA -0.276 4.464 4.740 0.000 0.000 0.249 23 N C 1.388 177.054 175.510 0.260 0.000 1.079 23 N CA 1.199 54.401 53.050 0.254 0.000 0.800 23 N CB -1.319 37.171 38.487 0.006 0.000 1.124 23 N HN 0.854 nan 8.380 nan 0.000 0.557 24 Q N -0.807 119.172 119.800 0.298 0.000 2.234 24 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 24 Q C 1.807 177.946 176.000 0.232 0.000 0.980 24 Q CA 1.445 57.413 55.803 0.276 0.000 0.869 24 Q CB -0.509 28.384 28.738 0.257 0.000 0.912 24 Q HN 0.453 nan 8.270 nan 0.000 0.436 25 F N 1.055 121.070 119.950 0.109 0.000 2.141 25 F HA -0.239 4.288 4.527 0.000 0.000 0.300 25 F C 1.610 177.449 175.800 0.065 0.000 1.079 25 F CA 1.750 59.796 58.000 0.076 0.000 1.264 25 F CB 0.006 39.045 39.000 0.065 0.000 1.011 25 F HN 0.114 nan 8.300 nan 0.000 0.487 26 I N -0.591 120.151 120.570 0.287 0.000 2.556 26 I HA -0.185 3.985 4.170 0.000 0.000 0.251 26 I C 1.882 178.043 176.117 0.072 0.000 1.105 26 I CA 0.475 61.875 61.300 0.166 0.000 1.436 26 I CB -0.457 37.649 38.000 0.177 0.000 1.139 26 I HN -0.005 nan 8.210 nan 0.000 0.438 27 N N 1.061 119.820 118.700 0.099 0.000 2.272 27 N HA -0.187 4.553 4.740 0.000 0.000 0.185 27 N C 1.269 176.816 175.510 0.061 0.000 1.014 27 N CA 1.199 54.287 53.050 0.064 0.000 0.870 27 N CB -0.408 38.141 38.487 0.102 0.000 0.975 27 N HN 0.321 nan 8.380 nan 0.000 0.433 28 D N 0.167 120.624 120.400 0.095 0.000 2.092 28 D HA -0.111 4.529 4.640 0.000 0.000 0.193 28 D C 1.883 178.189 176.300 0.010 0.000 0.994 28 D CA 0.947 54.998 54.000 0.086 0.000 0.828 28 D CB -0.427 40.395 40.800 0.037 0.000 0.963 28 D HN 0.092 nan 8.370 nan 0.000 0.450 29 S N -0.345 115.335 115.700 -0.033 0.000 2.382 29 S HA -0.126 4.344 4.470 0.000 0.000 0.228 29 S C 1.925 176.507 174.600 -0.029 0.000 1.027 29 S CA 0.373 58.550 58.200 -0.039 0.000 0.991 29 S CB -0.268 62.901 63.200 -0.052 0.000 0.823 29 S HN 0.048 nan 8.310 nan 0.000 0.469 30 L N 1.285 122.492 121.223 -0.028 0.000 2.043 30 L HA -0.061 4.279 4.340 0.000 0.000 0.212 30 L C 2.206 179.038 176.870 -0.063 0.000 1.075 30 L CA 1.490 56.303 54.840 -0.045 0.000 0.752 30 L CB -1.041 40.986 42.059 -0.054 0.000 0.891 30 L HN 0.366 nan 8.230 nan 0.000 0.432 31 L N -0.453 120.730 121.223 -0.067 0.000 1.948 31 L HA -0.215 4.125 4.340 0.000 0.000 0.212 31 L C 2.199 179.038 176.870 -0.051 0.000 1.074 31 L CA 1.898 56.687 54.840 -0.085 0.000 0.753 31 L CB -1.287 40.722 42.059 -0.083 0.000 0.888 31 L HN 0.300 nan 8.230 nan 0.000 0.432 32 D N -0.190 120.195 120.400 -0.024 0.000 2.191 32 D HA -0.243 4.397 4.640 0.000 0.000 0.190 32 D C 2.040 178.326 176.300 -0.024 0.000 1.007 32 D CA 1.663 55.653 54.000 -0.017 0.000 0.865 32 D CB -0.807 39.985 40.800 -0.014 0.000 0.929 32 D HN 0.568 nan 8.370 nan 0.000 0.447 33 G N 0.598 109.380 108.800 -0.029 0.000 2.459 33 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 33 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 33 G C 1.752 176.633 174.900 -0.032 0.000 1.183 33 G CA 1.850 46.934 45.100 -0.027 0.000 0.776 33 G HN 0.465 nan 8.290 nan 0.000 0.552 34 A N 0.184 122.977 122.820 -0.045 0.000 1.865 34 A HA -0.002 4.318 4.320 0.000 0.000 0.217 34 A C 2.657 180.215 177.584 -0.043 0.000 1.191 34 A CA 2.422 54.428 52.037 -0.051 0.000 0.623 34 A CB -0.903 18.051 19.000 -0.077 0.000 0.826 34 A HN 0.386 nan 8.150 nan 0.000 0.444 35 V N 0.744 120.632 119.914 -0.043 0.000 2.231 35 V HA -0.351 3.769 4.120 0.000 0.000 0.248 35 V C 2.332 178.414 176.094 -0.020 0.000 1.054 35 V CA 2.727 65.008 62.300 -0.031 0.000 1.015 35 V CB -1.246 30.563 31.823 -0.023 0.000 0.638 35 V HN 0.785 nan 8.190 nan 0.000 0.444 36 D N 0.414 120.804 120.400 -0.017 0.000 2.103 36 D HA -0.228 4.412 4.640 0.000 0.000 0.190 36 D C 2.090 178.383 176.300 -0.012 0.000 0.997 36 D CA 1.956 55.949 54.000 -0.012 0.000 0.833 36 D CB -0.301 40.493 40.800 -0.011 0.000 0.961 36 D HN 0.391 nan 8.370 nan 0.000 0.447 37 A N 0.368 123.179 122.820 -0.015 0.000 1.870 37 A HA -0.240 4.080 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 2.017 54.045 52.037 -0.014 0.000 0.650 37 A CB -1.321 17.668 19.000 -0.018 0.000 0.836 37 A HN 0.437 nan 8.150 nan 0.000 0.454 38 L N -0.677 120.537 121.223 -0.016 0.000 1.963 38 L HA -0.279 4.061 4.340 0.000 0.000 0.220 38 L C 3.150 180.016 176.870 -0.006 0.000 1.076 38 L CA 2.507 57.340 54.840 -0.012 0.000 0.772 38 L CB -1.170 40.879 42.059 -0.017 0.000 0.892 38 L HN 0.775 nan 8.230 nan 0.000 0.435 39 T N -2.015 112.536 114.554 -0.005 0.000 2.612 39 T HA -0.281 4.070 4.350 0.000 0.000 0.259 39 T C 1.933 176.633 174.700 -0.001 0.000 1.065 39 T CA 1.244 63.343 62.100 -0.001 0.000 1.167 39 T CB -0.549 68.319 68.868 -0.000 0.000 0.863 39 T HN 0.252 nan 8.240 nan 0.000 0.407 40 R N 0.444 120.942 120.500 -0.002 0.000 2.103 40 R HA -0.081 4.259 4.340 0.000 0.000 0.242 40 R C 2.285 178.584 176.300 -0.002 0.000 1.142 40 R CA 1.785 57.884 56.100 -0.002 0.000 0.960 40 R CB -0.311 29.987 30.300 -0.003 0.000 0.858 40 R HN 0.460 nan 8.270 nan 0.000 0.439 41 I N -0.629 119.939 120.570 -0.003 0.000 2.512 41 I HA 0.058 4.228 4.170 0.000 0.000 0.247 41 I C 2.264 178.380 176.117 -0.001 0.000 1.094 41 I CA 1.370 62.668 61.300 -0.002 0.000 1.427 41 I CB -1.215 36.782 38.000 -0.004 0.000 1.149 41 I HN 0.380 nan 8.210 nan 0.000 0.438 42 G N -0.497 108.302 108.800 -0.002 0.000 2.985 42 G HA2 -0.058 3.902 3.960 0.000 0.000 0.209 42 G HA3 -0.058 3.902 3.960 0.000 0.000 0.209 42 G C 0.815 175.716 174.900 0.002 0.000 1.165 42 G CA 0.132 45.232 45.100 -0.000 0.000 0.776 42 G HN 0.357 nan 8.290 nan 0.000 0.541 43 Q N -1.494 118.307 119.800 0.001 0.000 2.489 43 Q HA -0.163 4.177 4.340 0.000 0.000 0.259 43 Q C 0.336 176.339 176.000 0.005 0.000 0.934 43 Q CA 0.353 56.158 55.803 0.003 0.000 1.131 43 Q CB -2.183 26.556 28.738 0.003 0.000 1.472 43 Q HN 0.266 nan 8.270 nan 0.000 0.560 44 V N 1.384 121.301 119.914 0.005 0.000 2.521 44 V HA 0.101 4.221 4.120 0.000 0.000 0.286 44 V C 0.865 176.964 176.094 0.009 0.000 1.034 44 V CA -0.141 62.164 62.300 0.008 0.000 1.045 44 V CB 1.222 33.050 31.823 0.009 0.000 0.974 44 V HN 0.032 nan 8.190 nan 0.000 0.480 45 K N 4.684 125.091 120.400 0.012 0.000 2.379 45 K HA 0.064 4.384 4.320 0.000 0.000 0.284 45 K C 1.011 177.621 176.600 0.016 0.000 1.044 45 K CA -0.117 56.178 56.287 0.012 0.000 0.974 45 K CB 0.695 33.202 32.500 0.012 0.000 0.962 45 K HN 0.843 nan 8.250 nan 0.000 0.474 46 D N 1.927 122.335 120.400 0.015 0.000 2.358 46 D HA -0.118 4.522 4.640 0.000 0.000 0.241 46 D C 0.005 176.319 176.300 0.024 0.000 1.094 46 D CA 0.235 54.245 54.000 0.017 0.000 0.907 46 D CB -0.005 40.803 40.800 0.013 0.000 0.893 46 D HN 0.567 nan 8.370 nan 0.000 0.528 47 D N -1.204 119.211 120.400 0.026 0.000 2.398 47 D HA 0.005 4.645 4.640 0.000 0.000 0.210 47 D C 1.009 177.335 176.300 0.043 0.000 1.094 47 D CA -0.357 53.662 54.000 0.032 0.000 0.839 47 D CB -0.017 40.798 40.800 0.025 0.000 0.963 47 D HN -0.120 nan 8.370 nan 0.000 0.506 48 N N 0.323 119.050 118.700 0.045 0.000 2.299 48 N HA 0.167 4.907 4.740 0.000 0.000 0.187 48 N C -0.086 175.481 175.510 0.094 0.000 1.099 48 N CA 0.046 53.136 53.050 0.066 0.000 0.867 48 N CB 1.155 39.671 38.487 0.049 0.000 0.974 48 N HN 0.329 nan 8.380 nan 0.000 0.477 49 I N 1.558 122.164 120.570 0.060 0.000 2.325 49 I HA 0.079 4.249 4.170 0.000 0.000 0.291 49 I C 0.391 176.531 176.117 0.038 0.000 1.019 49 I CA -0.204 61.117 61.300 0.035 0.000 1.302 49 I CB 1.177 39.181 38.000 0.006 0.000 1.401 49 I HN -0.106 nan 8.210 nan 0.000 0.485 50 T N 4.333 118.895 114.554 0.014 0.000 2.863 50 T HA 0.661 5.011 4.350 0.000 0.000 0.285 50 T C -0.796 173.841 174.700 -0.104 0.000 1.009 50 T CA -0.636 61.464 62.100 -0.001 0.000 0.989 50 T CB 1.808 70.733 68.868 0.094 0.000 1.004 50 T HN 0.186 nan 8.240 nan 0.000 0.455 51 V N 4.159 124.029 119.914 -0.074 0.000 2.444 51 V HA 0.542 4.662 4.120 0.000 0.000 0.294 51 V C -0.487 175.528 176.094 -0.132 0.000 1.022 51 V CA -0.716 61.493 62.300 -0.153 0.000 0.850 51 V CB 1.772 33.510 31.823 -0.142 0.000 0.992 51 V HN 0.909 nan 8.190 nan 0.000 0.426 52 V N 4.351 124.140 119.914 -0.209 0.000 2.350 52 V HA 0.379 4.499 4.120 0.000 0.000 0.285 52 V C -0.845 175.167 176.094 -0.137 0.000 1.014 52 V CA -0.777 61.463 62.300 -0.100 0.000 0.831 52 V CB 1.289 33.064 31.823 -0.080 0.000 1.000 52 V HN 0.894 nan 8.190 nan 0.000 0.433 53 W N 5.164 126.457 121.300 -0.011 0.000 2.437 53 W HA 0.540 5.200 4.660 -0.000 0.000 0.312 53 W C 0.292 176.817 176.519 0.009 0.000 1.242 53 W CA -0.488 56.858 57.345 0.001 0.000 1.340 53 W CB 1.103 30.568 29.460 0.008 0.000 1.327 53 W HN 0.536 nan 8.180 nan 0.000 0.476 54 V N 3.179 123.205 119.914 0.187 0.000 2.834 54 V HA 0.514 4.634 4.120 0.000 0.000 0.313 54 V C -1.457 174.753 176.094 0.193 0.000 1.060 54 V CA -2.252 60.139 62.300 0.151 0.000 0.989 54 V CB 1.545 33.417 31.823 0.082 0.000 1.041 54 V HN 0.298 nan 8.190 nan 0.000 0.459 55 P HA 0.067 nan 4.420 nan 0.000 0.210 55 P C 0.744 178.179 177.300 0.224 0.000 1.191 55 P CA 1.570 64.770 63.100 0.167 0.000 0.917 55 P CB -0.022 31.749 31.700 0.118 0.000 0.778 56 G N -1.794 107.142 108.800 0.228 0.000 2.491 56 G HA2 0.439 4.399 3.960 0.000 0.000 0.327 56 G HA3 0.439 4.399 3.960 0.000 0.000 0.327 56 G C 1.000 176.030 174.900 0.218 0.000 1.189 56 G CA 0.136 45.414 45.100 0.296 0.000 0.956 56 G HN 0.209 nan 8.290 nan 0.000 0.491 57 A N -0.439 122.496 122.820 0.191 0.000 2.015 57 A HA -0.026 4.294 4.320 0.000 0.000 0.219 57 A C 1.900 179.558 177.584 0.124 0.000 1.163 57 A CA 1.361 53.459 52.037 0.101 0.000 0.646 57 A CB -0.621 18.403 19.000 0.039 0.000 0.806 57 A HN 0.751 nan 8.150 nan 0.000 0.448 58 Y N 1.446 121.775 120.300 0.047 0.000 2.384 58 Y HA -0.172 4.379 4.550 0.000 0.000 0.289 58 Y C 1.891 177.812 175.900 0.036 0.000 1.152 58 Y CA 1.831 59.951 58.100 0.034 0.000 1.258 58 Y CB 0.136 38.628 38.460 0.054 0.000 0.979 58 Y HN 0.432 nan 8.280 nan 0.000 0.549 59 E N -0.226 119.998 120.200 0.040 0.000 2.318 59 E HA -0.072 4.278 4.350 0.000 0.000 0.193 59 E C 2.352 178.915 176.600 -0.063 0.000 0.998 59 E CA 0.405 56.785 56.400 -0.034 0.000 0.859 59 E CB -0.543 29.192 29.700 0.058 0.000 0.812 59 E HN 0.501 nan 8.360 nan 0.000 0.492 60 L N 1.108 122.305 121.223 -0.044 0.000 2.030 60 L HA -0.242 4.098 4.340 0.000 0.000 0.222 60 L C -0.433 176.395 176.870 -0.069 0.000 1.082 60 L CA 2.161 56.967 54.840 -0.057 0.000 0.785 60 L CB -2.024 39.999 42.059 -0.058 0.000 0.895 60 L HN 0.148 nan 8.230 nan 0.000 0.439 61 P HA -0.222 nan 4.420 nan 0.000 0.210 61 P C 2.005 179.262 177.300 -0.072 0.000 1.189 61 P CA 1.292 64.344 63.100 -0.081 0.000 0.920 61 P CB -0.048 31.582 31.700 -0.118 0.000 0.782 62 L N -1.014 120.155 121.223 -0.090 0.000 2.030 62 L HA -0.339 4.001 4.340 0.000 0.000 0.222 62 L C 2.227 179.076 176.870 -0.035 0.000 1.082 62 L CA 2.500 57.305 54.840 -0.058 0.000 0.785 62 L CB -1.151 40.874 42.059 -0.057 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 -0.036 0.000 1.865 63 A HA -0.284 4.036 4.320 0.000 0.000 0.217 63 A C 2.316 179.877 177.584 -0.039 0.000 1.191 63 A CA 2.769 54.789 52.037 -0.029 0.000 0.623 63 A CB -1.147 17.835 19.000 -0.031 0.000 0.826 63 A HN 0.631 nan 8.150 nan 0.000 0.444 64 T N -1.864 112.659 114.554 -0.052 0.000 2.867 64 T HA -0.168 4.182 4.350 0.000 0.000 0.268 64 T C 1.733 176.418 174.700 -0.025 0.000 1.057 64 T CA 1.679 63.746 62.100 -0.055 0.000 1.136 64 T CB -0.360 68.472 68.868 -0.059 0.000 0.874 64 T HN 0.634 nan 8.240 nan 0.000 0.466 65 E N 1.347 121.535 120.200 -0.020 0.000 2.038 65 E HA -0.158 4.192 4.350 0.000 0.000 0.195 65 E C 2.521 179.128 176.600 0.010 0.000 1.000 65 E CA 1.289 57.685 56.400 -0.007 0.000 0.803 65 E CB -0.663 29.029 29.700 -0.014 0.000 0.750 65 E HN 0.641 nan 8.360 nan 0.000 0.448 66 A N 1.415 124.241 122.820 0.011 0.000 1.884 66 A HA -0.245 4.075 4.320 0.000 0.000 0.219 66 A C 2.307 179.928 177.584 0.061 0.000 1.197 66 A CA 1.987 54.041 52.037 0.030 0.000 0.637 66 A CB -1.056 17.961 19.000 0.027 0.000 0.827 66 A HN 0.388 nan 8.150 nan 0.000 0.450 67 L N -1.238 120.022 121.223 0.063 0.000 2.079 67 L HA -0.226 4.114 4.340 0.000 0.000 0.210 67 L C 3.080 180.068 176.870 0.197 0.000 1.081 67 L CA 1.241 56.168 54.840 0.144 0.000 0.752 67 L CB -0.673 41.370 42.059 -0.027 0.000 0.896 67 L HN 0.499 nan 8.230 nan 0.000 0.433 68 A N -0.324 122.554 122.820 0.097 0.000 1.897 68 A HA -0.122 4.198 4.320 0.000 0.000 0.215 68 A C 2.306 179.928 177.584 0.064 0.000 1.181 68 A CA 1.000 53.088 52.037 0.085 0.000 0.620 68 A CB -0.195 18.831 19.000 0.043 0.000 0.821 68 A HN 0.190 nan 8.150 nan 0.000 0.443 69 K N 0.336 120.764 120.400 0.047 0.000 2.147 69 K HA -0.122 4.198 4.320 0.000 0.000 0.205 69 K C 2.256 178.874 176.600 0.030 0.000 1.049 69 K CA 1.340 57.645 56.287 0.031 0.000 0.936 69 K CB -0.667 31.847 32.500 0.023 0.000 0.722 69 K HN 0.514 nan 8.250 nan 0.000 0.446 70 S N 0.126 115.855 115.700 0.049 0.000 2.402 70 S HA -0.169 4.301 4.470 0.000 0.000 0.233 70 S C 1.676 176.269 174.600 -0.011 0.000 1.030 70 S CA 2.066 60.284 58.200 0.030 0.000 1.003 70 S CB -0.443 62.800 63.200 0.072 0.000 0.813 70 S HN 0.552 nan 8.310 nan 0.000 0.477 71 G N 0.083 108.887 108.800 0.007 0.000 2.228 71 G HA2 -0.418 3.542 3.960 0.000 0.000 0.270 71 G HA3 -0.418 3.542 3.960 0.000 0.000 0.270 71 G C 1.071 175.917 174.900 -0.090 0.000 0.976 71 G CA 1.295 46.382 45.100 -0.020 0.000 0.636 71 G HN 1.166 nan 8.290 nan 0.000 0.542 72 K N -1.100 119.175 120.400 -0.208 0.000 2.280 72 K HA 0.308 4.628 4.320 0.000 0.000 0.202 72 K C 0.820 177.083 176.600 -0.561 0.000 1.047 72 K CA 1.624 57.634 56.287 -0.463 0.000 0.942 72 K CB -0.343 31.731 32.500 -0.711 0.000 0.739 72 K HN 0.759 nan 8.250 nan 0.000 0.457 73 Y N -0.493 119.803 120.300 -0.008 0.000 2.485 73 Y HA 0.325 4.876 4.550 0.000 0.000 0.345 73 Y C 0.662 176.557 175.900 -0.009 0.000 0.998 73 Y CA -1.532 56.563 58.100 -0.010 0.000 1.059 73 Y CB 2.210 40.663 38.460 -0.013 0.000 1.234 73 Y HN 0.030 nan 8.280 nan 0.000 0.461 74 D N 1.284 121.774 120.400 0.150 0.000 2.323 74 D HA 0.287 4.927 4.640 0.000 0.000 0.209 74 D C 0.042 176.381 176.300 0.065 0.000 0.973 74 D CA 0.806 54.852 54.000 0.077 0.000 0.874 74 D CB 0.541 41.372 40.800 0.052 0.000 0.930 74 D HN 0.534 nan 8.370 nan 0.000 0.521 75 A N -0.033 122.833 122.820 0.076 0.000 2.586 75 A HA 0.440 4.760 4.320 0.000 0.000 0.296 75 A C -1.498 176.082 177.584 -0.007 0.000 1.040 75 A CA -0.628 51.428 52.037 0.031 0.000 0.701 75 A CB 1.153 20.162 19.000 0.015 0.000 1.277 75 A HN -0.110 nan 8.150 nan 0.000 0.413 76 V N 1.451 121.344 119.914 -0.035 0.000 2.495 76 V HA 0.555 4.675 4.120 0.000 0.000 0.298 76 V C -0.219 175.828 176.094 -0.079 0.000 1.031 76 V CA -0.672 61.572 62.300 -0.092 0.000 0.871 76 V CB 1.653 33.414 31.823 -0.102 0.000 0.988 76 V HN 0.772 nan 8.190 nan 0.000 0.432 77 V N 4.030 123.881 119.914 -0.106 0.000 2.383 77 V HA 0.671 4.791 4.120 0.000 0.000 0.275 77 V C 0.538 176.553 176.094 -0.133 0.000 1.036 77 V CA -0.378 61.862 62.300 -0.101 0.000 0.889 77 V CB 1.476 33.238 31.823 -0.101 0.000 0.985 77 V HN 0.986 nan 8.190 nan 0.000 0.459 78 A N 6.529 129.273 122.820 -0.126 0.000 2.253 78 A HA 0.783 5.103 4.320 0.000 0.000 0.316 78 A C -0.942 176.518 177.584 -0.207 0.000 1.327 78 A CA -0.382 51.561 52.037 -0.157 0.000 0.917 78 A CB 0.289 19.213 19.000 -0.125 0.000 1.162 78 A HN 0.610 nan 8.150 nan 0.000 0.535 79 L N 2.359 123.457 121.223 -0.208 0.000 2.322 79 L HA 0.862 5.202 4.340 0.000 0.000 0.281 79 L C 0.580 177.341 176.870 -0.182 0.000 1.014 79 L CA 0.199 54.915 54.840 -0.207 0.000 0.815 79 L CB 1.531 43.467 42.059 -0.205 0.000 1.247 79 L HN 0.941 nan 8.230 nan 0.000 0.421 80 G N 1.040 109.736 108.800 -0.174 0.000 2.547 80 G HA2 0.531 4.491 3.960 0.000 0.000 0.291 80 G HA3 0.531 4.491 3.960 0.000 0.000 0.291 80 G C -1.582 173.253 174.900 -0.109 0.000 1.471 80 G CA -0.441 44.591 45.100 -0.115 0.000 0.798 80 G HN 0.356 nan 8.290 nan 0.000 0.504 81 T N -0.067 114.448 114.554 -0.065 0.000 2.841 81 T HA 0.605 4.955 4.350 0.000 0.000 0.283 81 T C -0.798 173.861 174.700 -0.069 0.000 1.000 81 T CA -0.336 61.731 62.100 -0.053 0.000 0.977 81 T CB 1.762 70.618 68.868 -0.020 0.000 0.979 81 T HN 0.631 nan 8.240 nan 0.000 0.446 82 V N 5.150 125.051 119.914 -0.022 0.000 2.357 82 V HA 0.465 4.585 4.120 0.000 0.000 0.281 82 V C -0.299 175.907 176.094 0.188 0.000 1.015 82 V CA -0.727 61.583 62.300 0.017 0.000 0.827 82 V CB 0.957 32.755 31.823 -0.042 0.000 1.018 82 V HN 0.783 nan 8.190 nan 0.000 0.432 83 I N 3.816 124.455 120.570 0.115 0.000 2.385 83 I HA 0.480 4.650 4.170 0.000 0.000 0.294 83 I C 0.706 176.899 176.117 0.126 0.000 0.988 83 I CA -0.615 60.746 61.300 0.101 0.000 1.265 83 I CB 1.383 39.384 38.000 0.002 0.000 1.388 83 I HN 0.552 nan 8.210 nan 0.000 0.480 84 R N 3.841 124.247 120.500 -0.157 0.000 2.489 84 R HA 0.332 4.672 4.340 0.000 0.000 0.287 84 R C 0.165 176.380 176.300 -0.142 0.000 1.053 84 R CA 0.152 55.999 56.100 -0.422 0.000 1.036 84 R CB 0.635 30.377 30.300 -0.930 0.000 0.966 84 R HN 0.881 nan 8.270 nan 0.000 0.432 85 G N 1.414 110.198 108.800 -0.026 0.000 2.990 85 G HA2 0.314 4.274 3.960 0.000 0.000 0.208 85 G HA3 0.314 4.274 3.960 0.000 0.000 0.208 85 G C 0.569 175.466 174.900 -0.005 0.000 1.334 85 G CA -0.271 44.834 45.100 0.009 0.000 1.024 85 G HN 0.675 nan 8.290 nan 0.000 0.574 86 G N -1.138 107.671 108.800 0.016 0.000 2.511 86 G HA2 0.261 4.221 3.960 0.000 0.000 0.217 86 G HA3 0.261 4.221 3.960 0.000 0.000 0.217 86 G C 0.980 175.899 174.900 0.032 0.000 1.133 86 G CA 1.715 46.822 45.100 0.012 0.000 0.792 86 G HN 0.959 nan 8.290 nan 0.000 0.539 87 T N -3.690 110.905 114.554 0.067 0.000 2.938 87 T HA 0.627 4.978 4.350 0.000 0.000 0.285 87 T C 0.998 175.781 174.700 0.138 0.000 1.028 87 T CA 0.071 62.231 62.100 0.100 0.000 1.005 87 T CB 1.946 70.885 68.868 0.119 0.000 1.157 87 T HN 0.207 nan 8.240 nan 0.000 0.550 88 A N -0.472 122.438 122.820 0.150 0.000 2.291 88 A HA 0.106 4.426 4.320 0.000 0.000 0.220 88 A C 1.764 179.444 177.584 0.160 0.000 1.262 88 A CA 0.157 52.265 52.037 0.118 0.000 0.867 88 A CB -1.453 17.587 19.000 0.067 0.000 0.888 88 A HN 1.042 nan 8.150 nan 0.000 0.487 89 H N -0.784 118.385 119.070 0.166 0.000 2.387 89 H HA -0.217 4.339 4.556 0.000 0.000 0.299 89 H C 1.730 177.138 175.328 0.133 0.000 1.090 89 H CA 2.107 58.267 56.048 0.186 0.000 1.332 89 H CB -0.212 29.633 29.762 0.138 0.000 1.386 89 H HN 0.618 nan 8.280 nan 0.000 0.516 90 F N 1.987 121.950 119.950 0.022 0.000 2.115 90 F HA -0.269 4.258 4.527 0.000 0.000 0.300 90 F C 2.424 178.134 175.800 -0.150 0.000 1.092 90 F CA 2.185 60.150 58.000 -0.059 0.000 1.245 90 F CB -0.308 38.676 39.000 -0.027 0.000 0.995 90 F HN 0.156 nan 8.300 nan 0.000 0.481 91 E N -0.508 119.556 120.200 -0.226 0.000 2.058 91 E HA -0.226 4.124 4.350 0.000 0.000 0.194 91 E C 1.960 178.247 176.600 -0.522 0.000 0.997 91 E CA 2.133 58.248 56.400 -0.474 0.000 0.801 91 E CB -0.507 28.822 29.700 -0.618 0.000 0.746 91 E HN 0.636 nan 8.360 nan 0.000 0.450 92 Y N -1.130 119.060 120.300 -0.184 0.000 2.365 92 Y HA -0.023 4.527 4.550 -0.000 0.000 0.293 92 Y C 2.111 177.911 175.900 -0.167 0.000 1.119 92 Y CA 0.414 58.420 58.100 -0.157 0.000 1.203 92 Y CB -0.502 37.869 38.460 -0.148 0.000 1.026 92 Y HN -0.075 nan 8.280 nan 0.000 0.549 93 V N 0.112 119.917 119.914 -0.181 0.000 2.216 93 V HA -0.307 3.813 4.120 0.000 0.000 0.243 93 V C 2.576 178.634 176.094 -0.060 0.000 1.044 93 V CA 1.984 64.221 62.300 -0.105 0.000 0.995 93 V CB -1.428 30.262 31.823 -0.223 0.000 0.633 93 V HN 0.396 nan 8.190 nan 0.000 0.446 94 A N 0.331 122.994 122.820 -0.263 0.000 1.978 94 A HA -0.116 4.204 4.320 0.000 0.000 0.220 94 A C 2.298 179.818 177.584 -0.106 0.000 1.170 94 A CA 2.105 54.007 52.037 -0.226 0.000 0.636 94 A CB -1.172 17.519 19.000 -0.515 0.000 0.810 94 A HN 0.583 nan 8.150 nan 0.000 0.448 95 G N -0.600 108.125 108.800 -0.124 0.000 2.454 95 G HA2 0.101 4.061 3.960 0.000 0.000 0.214 95 G HA3 0.101 4.061 3.960 0.000 0.000 0.214 95 G C 1.516 176.430 174.900 0.024 0.000 1.217 95 G CA 0.944 46.015 45.100 -0.048 0.000 0.799 95 G HN 0.744 nan 8.290 nan 0.000 0.538 96 G N 0.525 109.383 108.800 0.097 0.000 2.586 96 G HA2 0.171 4.131 3.960 0.000 0.000 0.215 96 G HA3 0.171 4.131 3.960 0.000 0.000 0.215 96 G C 1.611 176.533 174.900 0.037 0.000 1.128 96 G CA 1.478 46.649 45.100 0.118 0.000 0.774 96 G HN 0.680 nan 8.290 nan 0.000 0.543 97 A N 0.265 123.122 122.820 0.061 0.000 1.920 97 A HA 0.239 4.559 4.320 0.000 0.000 0.209 97 A C 2.528 180.194 177.584 0.138 0.000 1.229 97 A CA 1.556 53.631 52.037 0.064 0.000 0.671 97 A CB -0.688 18.363 19.000 0.084 0.000 0.886 97 A HN 0.370 nan 8.150 nan 0.000 0.461 98 S N 0.627 116.419 115.700 0.152 0.000 2.359 98 S HA -0.239 4.231 4.470 0.000 0.000 0.224 98 S C 1.745 176.313 174.600 -0.054 0.000 1.035 98 S CA 2.134 60.347 58.200 0.022 0.000 1.018 98 S CB -0.651 62.413 63.200 -0.227 0.000 0.876 98 S HN 0.698 nan 8.310 nan 0.000 0.448 99 N N 0.349 119.026 118.700 -0.040 0.000 2.250 99 N HA 0.092 4.832 4.740 0.000 0.000 0.181 99 N C 2.041 177.536 175.510 -0.026 0.000 1.017 99 N CA 0.744 53.769 53.050 -0.042 0.000 0.866 99 N CB -0.595 37.874 38.487 -0.029 0.000 0.985 99 N HN 0.491 nan 8.380 nan 0.000 0.429 100 G N 1.765 110.552 108.800 -0.021 0.000 2.514 100 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 100 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 100 G C 1.425 176.313 174.900 -0.020 0.000 1.198 100 G CA 0.684 45.761 45.100 -0.038 0.000 0.780 100 G HN 0.124 nan 8.290 nan 0.000 0.565 101 L N 0.744 121.973 121.223 0.011 0.000 2.012 101 L HA -0.132 4.208 4.340 0.000 0.000 0.210 101 L C 3.477 180.358 176.870 0.019 0.000 1.073 101 L CA 1.235 56.095 54.840 0.033 0.000 0.748 101 L CB -0.522 41.607 42.059 0.116 0.000 0.891 101 L HN 0.332 nan 8.230 nan 0.000 0.431 102 A N -1.019 121.801 122.820 0.001 0.000 1.908 102 A HA -0.257 4.063 4.320 0.000 0.000 0.218 102 A C 2.537 180.109 177.584 -0.020 0.000 1.181 102 A CA 2.178 54.200 52.037 -0.024 0.000 0.627 102 A CB -0.729 18.231 19.000 -0.067 0.000 0.818 102 A HN 0.396 nan 8.150 nan 0.000 0.445 103 S N -0.690 114.998 115.700 -0.020 0.000 2.348 103 S HA -0.141 4.329 4.470 0.000 0.000 0.221 103 S C 1.942 176.535 174.600 -0.012 0.000 1.033 103 S CA 1.630 59.820 58.200 -0.017 0.000 1.010 103 S CB -0.598 62.590 63.200 -0.019 0.000 0.891 103 S HN 0.323 nan 8.310 nan 0.000 0.442 104 V N 2.428 122.335 119.914 -0.011 0.000 2.278 104 V HA -0.280 3.840 4.120 0.000 0.000 0.251 104 V C 2.838 178.931 176.094 -0.002 0.000 1.062 104 V CA 2.129 64.425 62.300 -0.007 0.000 1.038 104 V CB -1.454 30.363 31.823 -0.009 0.000 0.646 104 V HN 0.640 nan 8.190 nan 0.000 0.447 105 A N -0.781 122.039 122.820 -0.000 0.000 1.883 105 A HA -0.338 3.982 4.320 0.000 0.000 0.217 105 A C 2.274 179.858 177.584 -0.000 0.000 1.186 105 A CA 2.289 54.328 52.037 0.003 0.000 0.624 105 A CB -0.610 18.393 19.000 0.005 0.000 0.822 105 A HN 0.662 nan 8.150 nan 0.000 0.444 106 Q N -0.721 119.076 119.800 -0.005 0.000 2.167 106 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 106 Q C 1.000 176.998 176.000 -0.004 0.000 0.970 106 Q CA 1.836 57.636 55.803 -0.006 0.000 0.855 106 Q CB -0.116 28.616 28.738 -0.011 0.000 0.911 106 Q HN 0.616 nan 8.270 nan 0.000 0.438 107 D N -0.144 120.254 120.400 -0.003 0.000 2.162 107 D HA -0.088 4.552 4.640 0.000 0.000 0.205 107 D C 2.002 178.303 176.300 0.001 0.000 0.964 107 D CA 1.500 55.499 54.000 -0.002 0.000 0.847 107 D CB -0.199 40.599 40.800 -0.003 0.000 0.988 107 D HN 0.345 nan 8.370 nan 0.000 0.480 108 S N -0.572 115.130 115.700 0.004 0.000 2.496 108 S HA 0.176 4.646 4.470 0.000 0.000 0.224 108 S C 1.911 176.516 174.600 0.009 0.000 0.996 108 S CA 0.939 59.144 58.200 0.008 0.000 0.927 108 S CB 0.003 63.212 63.200 0.014 0.000 0.774 108 S HN 0.315 nan 8.310 nan 0.000 0.524 109 G N 0.523 109.326 108.800 0.006 0.000 2.196 109 G HA2 -0.271 3.689 3.960 0.000 0.000 0.268 109 G HA3 -0.271 3.689 3.960 0.000 0.000 0.268 109 G C 0.138 175.044 174.900 0.010 0.000 0.975 109 G CA 0.381 45.485 45.100 0.006 0.000 0.648 109 G HN 0.778 nan 8.290 nan 0.000 0.538 110 V N 2.010 121.933 119.914 0.014 0.000 2.583 110 V HA 0.405 4.525 4.120 0.000 0.000 0.287 110 V C -1.487 174.616 176.094 0.015 0.000 1.051 110 V CA -1.409 60.904 62.300 0.020 0.000 1.010 110 V CB 1.348 33.191 31.823 0.032 0.000 0.988 110 V HN 0.104 nan 8.190 nan 0.000 0.478 111 P HA 0.192 nan 4.420 nan 0.000 0.267 111 P C -0.839 176.466 177.300 0.009 0.000 1.205 111 P CA 0.081 63.188 63.100 0.011 0.000 0.765 111 P CB 0.569 32.276 31.700 0.011 0.000 0.828 112 V N 3.072 122.994 119.914 0.013 0.000 2.448 112 V HA 0.623 4.743 4.120 0.000 0.000 0.295 112 V C 0.196 176.311 176.094 0.035 0.000 1.025 112 V CA -0.910 61.399 62.300 0.014 0.000 0.859 112 V CB 1.630 33.464 31.823 0.019 0.000 0.988 112 V HN 0.593 nan 8.190 nan 0.000 0.431 113 A N 4.320 127.153 122.820 0.022 0.000 2.274 113 A HA 0.683 5.003 4.320 0.000 0.000 0.309 113 A C -0.732 176.891 177.584 0.065 0.000 1.226 113 A CA -0.307 51.753 52.037 0.039 0.000 0.853 113 A CB 0.189 19.189 19.000 -0.001 0.000 1.146 113 A HN 0.792 nan 8.150 nan 0.000 0.518 114 F N 3.719 123.647 119.950 -0.037 0.000 2.499 114 F HA 0.485 5.012 4.527 0.000 0.000 0.353 114 F C 1.019 176.798 175.800 -0.035 0.000 1.196 114 F CA -0.353 57.625 58.000 -0.038 0.000 1.244 114 F CB 0.364 39.344 39.000 -0.033 0.000 1.577 114 F HN 0.506 nan 8.300 nan 0.000 0.614 115 G N 5.183 113.786 108.800 -0.328 0.000 4.464 115 G HA2 0.449 4.409 3.960 0.000 0.000 0.297 115 G HA3 0.449 4.409 3.960 0.000 0.000 0.297 115 G C -1.164 173.477 174.900 -0.431 0.000 1.342 115 G CA -0.299 44.629 45.100 -0.286 0.000 1.335 115 G HN 0.350 nan 8.290 nan 0.000 0.609 116 V N 1.567 121.003 119.914 -0.797 0.000 2.357 116 V HA 0.388 4.508 4.120 0.000 0.000 0.284 116 V C 0.356 176.250 176.094 -0.333 0.000 1.018 116 V CA -0.978 60.941 62.300 -0.635 0.000 0.841 116 V CB 1.545 32.840 31.823 -0.878 0.000 0.991 116 V HN 0.279 nan 8.190 nan 0.000 0.437 117 L N 4.662 125.794 121.223 -0.152 0.000 2.416 117 L HA 0.441 4.781 4.340 0.000 0.000 0.272 117 L C 0.480 177.368 176.870 0.029 0.000 1.161 117 L CA 0.168 54.989 54.840 -0.031 0.000 0.845 117 L CB 1.201 43.253 42.059 -0.012 0.000 1.119 117 L HN 0.842 nan 8.230 nan 0.000 0.464 118 T N -1.494 113.126 114.554 0.110 0.000 3.226 118 T HA 0.351 4.701 4.350 0.000 0.000 0.378 118 T C -0.054 174.798 174.700 0.253 0.000 1.380 118 T CA -0.832 61.401 62.100 0.222 0.000 1.396 118 T CB 0.623 69.621 68.868 0.217 0.000 1.044 118 T HN 0.667 nan 8.240 nan 0.000 0.586 119 T N -0.805 113.862 114.554 0.188 0.000 2.922 119 T HA 0.576 4.926 4.350 0.000 0.000 0.281 119 T C 0.567 175.236 174.700 -0.051 0.000 1.005 119 T CA -0.841 61.297 62.100 0.064 0.000 0.982 119 T CB 1.857 70.745 68.868 0.033 0.000 1.158 119 T HN 0.135 nan 8.240 nan 0.000 0.566 120 E N 0.300 120.442 120.200 -0.097 0.000 2.307 120 E HA 0.172 4.522 4.350 0.000 0.000 0.195 120 E C 0.848 177.377 176.600 -0.118 0.000 0.975 120 E CA 0.386 56.682 56.400 -0.173 0.000 0.878 120 E CB 0.320 29.939 29.700 -0.136 0.000 0.845 120 E HN 0.769 nan 8.360 nan 0.000 0.488 121 S N -0.693 114.968 115.700 -0.065 0.000 2.618 121 S HA 0.383 4.853 4.470 0.000 0.000 0.277 121 S C 0.761 175.346 174.600 -0.025 0.000 1.138 121 S CA -0.706 57.467 58.200 -0.046 0.000 0.844 121 S CB 1.038 64.215 63.200 -0.038 0.000 1.127 121 S HN -0.150 nan 8.310 nan 0.000 0.474 122 I N 1.188 121.743 120.570 -0.025 0.000 2.286 122 I HA -0.069 4.101 4.170 0.000 0.000 0.248 122 I C 2.651 178.769 176.117 0.001 0.000 1.115 122 I CA 1.761 63.051 61.300 -0.016 0.000 1.392 122 I CB -0.894 37.081 38.000 -0.041 0.000 1.065 122 I HN 0.956 nan 8.210 nan 0.000 0.418 123 E N 1.252 121.449 120.200 -0.006 0.000 2.065 123 E HA -0.304 4.046 4.350 0.000 0.000 0.201 123 E C 2.159 178.766 176.600 0.013 0.000 1.016 123 E CA 2.000 58.402 56.400 0.004 0.000 0.818 123 E CB -0.340 29.358 29.700 -0.004 0.000 0.749 123 E HN 0.572 nan 8.360 nan 0.000 0.453 124 Q N -0.420 119.384 119.800 0.006 0.000 2.124 124 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 124 Q C 2.274 178.287 176.000 0.022 0.000 0.977 124 Q CA 1.423 57.233 55.803 0.011 0.000 0.850 124 Q CB -0.272 28.469 28.738 0.005 0.000 0.901 124 Q HN 0.456 nan 8.270 nan 0.000 0.429 125 A N 1.265 124.101 122.820 0.026 0.000 1.902 125 A HA -0.184 4.136 4.320 0.000 0.000 0.217 125 A C 2.019 179.632 177.584 0.049 0.000 1.181 125 A CA 1.215 53.275 52.037 0.037 0.000 0.623 125 A CB -0.605 18.420 19.000 0.041 0.000 0.818 125 A HN 0.293 nan 8.150 nan 0.000 0.443 126 I N -0.020 120.587 120.570 0.061 0.000 2.335 126 I HA -0.239 3.931 4.170 0.000 0.000 0.251 126 I C 2.166 178.311 176.117 0.048 0.000 1.129 126 I CA 1.603 62.948 61.300 0.076 0.000 1.402 126 I CB -1.541 36.512 38.000 0.088 0.000 1.069 126 I HN 0.479 nan 8.210 nan 0.000 0.424 127 E N 0.751 120.972 120.200 0.035 0.000 2.204 127 E HA -0.145 4.205 4.350 0.000 0.000 0.194 127 E C 1.947 178.560 176.600 0.021 0.000 0.989 127 E CA 0.748 57.163 56.400 0.025 0.000 0.824 127 E CB 0.039 29.751 29.700 0.020 0.000 0.756 127 E HN 0.484 nan 8.360 nan 0.000 0.477 128 R N -0.475 120.038 120.500 0.022 0.000 2.362 128 R HA 0.229 4.569 4.340 0.000 0.000 0.227 128 R C 0.822 177.127 176.300 0.010 0.000 0.905 128 R CA 0.214 56.323 56.100 0.015 0.000 1.067 128 R CB 0.847 31.157 30.300 0.017 0.000 1.078 128 R HN -0.081 nan 8.270 nan 0.000 0.516 129 A N 0.738 123.567 122.820 0.016 0.000 2.684 129 A HA 0.451 4.772 4.320 0.000 0.000 0.288 129 A C 0.750 178.336 177.584 0.003 0.000 1.337 129 A CA 0.188 52.231 52.037 0.009 0.000 0.946 129 A CB -0.017 18.997 19.000 0.024 0.000 1.093 129 A HN 0.303 nan 8.150 nan 0.000 0.543 130 G N -0.616 108.186 108.800 0.003 0.000 2.245 130 G HA2 -0.015 3.946 3.960 0.000 0.000 0.130 130 G HA3 -0.015 3.946 3.960 0.000 0.000 0.130 130 G C 0.231 175.134 174.900 0.005 0.000 1.040 130 G CA 0.566 45.666 45.100 -0.000 0.000 0.713 130 G HN 1.409 nan 8.290 nan 0.000 0.488 131 T N -3.303 111.257 114.554 0.010 0.000 2.442 131 T HA 0.515 4.865 4.350 0.000 0.000 0.196 131 T C 1.565 176.271 174.700 0.010 0.000 0.744 131 T CA 0.655 62.762 62.100 0.012 0.000 1.320 131 T CB 0.405 69.284 68.868 0.019 0.000 1.899 131 T HN 0.068 nan 8.240 nan 0.000 0.464 132 K N 1.413 121.820 120.400 0.012 0.000 2.052 132 K HA -0.069 4.251 4.320 0.000 0.000 0.215 132 K C 1.847 178.452 176.600 0.009 0.000 1.053 132 K CA 1.844 58.137 56.287 0.010 0.000 0.934 132 K CB -0.637 31.869 32.500 0.011 0.000 0.717 132 K HN 0.604 nan 8.250 nan 0.000 0.450 133 A N 1.106 123.932 122.820 0.010 0.000 2.640 133 A HA 0.413 4.733 4.320 0.000 0.000 0.282 133 A C 0.697 178.286 177.584 0.008 0.000 1.357 133 A CA 0.357 52.400 52.037 0.010 0.000 0.946 133 A CB -0.725 18.282 19.000 0.013 0.000 1.065 133 A HN 0.450 nan 8.150 nan 0.000 0.541 134 G N 0.366 109.170 108.800 0.006 0.000 2.601 134 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 134 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 134 G C -0.238 174.663 174.900 0.001 0.000 1.294 134 G CA 0.027 45.128 45.100 0.003 0.000 0.912 134 G HN 0.807 nan 8.290 nan 0.000 0.574 135 N N 0.434 119.132 118.700 -0.004 0.000 2.617 135 N HA 0.270 5.010 4.740 0.000 0.000 0.263 135 N C 1.120 176.621 175.510 -0.015 0.000 1.074 135 N CA -0.498 52.547 53.050 -0.010 0.000 0.841 135 N CB 1.183 39.662 38.487 -0.013 0.000 1.221 135 N HN 0.560 nan 8.380 nan 0.000 0.529 136 K N 1.167 121.557 120.400 -0.017 0.000 2.281 136 K HA -0.091 4.229 4.320 0.000 0.000 0.203 136 K C 1.503 178.078 176.600 -0.042 0.000 1.046 136 K CA 1.106 57.379 56.287 -0.024 0.000 0.938 136 K CB 0.070 32.553 32.500 -0.028 0.000 0.737 136 K HN 0.616 nan 8.250 nan 0.000 0.458 137 G N 1.269 110.040 108.800 -0.048 0.000 2.552 137 G HA2 -0.290 3.670 3.960 0.000 0.000 0.216 137 G HA3 -0.290 3.670 3.960 0.000 0.000 0.216 137 G C 1.607 176.477 174.900 -0.049 0.000 1.240 137 G CA 1.175 46.239 45.100 -0.061 0.000 0.796 137 G HN 0.368 nan 8.290 nan 0.000 0.568 138 A N 0.447 123.245 122.820 -0.035 0.000 1.978 138 A HA -0.071 4.249 4.320 0.000 0.000 0.220 138 A C 2.187 179.759 177.584 -0.022 0.000 1.170 138 A CA 2.162 54.182 52.037 -0.027 0.000 0.636 138 A CB -0.458 18.530 19.000 -0.020 0.000 0.810 138 A HN 0.569 nan 8.150 nan 0.000 0.448 139 E N -0.160 120.029 120.200 -0.018 0.000 2.072 139 E HA -0.073 4.277 4.350 0.000 0.000 0.191 139 E C 2.108 178.702 176.600 -0.010 0.000 0.985 139 E CA 0.930 57.324 56.400 -0.009 0.000 0.801 139 E CB -0.254 29.445 29.700 -0.003 0.000 0.750 139 E HN 0.524 nan 8.360 nan 0.000 0.452 140 A N 1.322 124.130 122.820 -0.020 0.000 1.898 140 A HA -0.051 4.269 4.320 0.000 0.000 0.216 140 A C 2.413 179.982 177.584 -0.025 0.000 1.181 140 A CA 1.651 53.675 52.037 -0.021 0.000 0.620 140 A CB -0.758 18.212 19.000 -0.050 0.000 0.819 140 A HN 0.416 nan 8.150 nan 0.000 0.442 141 A N -0.484 122.315 122.820 -0.034 0.000 1.883 141 A HA -0.078 4.242 4.320 0.000 0.000 0.217 141 A C 2.029 179.601 177.584 -0.019 0.000 1.186 141 A CA 1.847 53.864 52.037 -0.033 0.000 0.624 141 A CB -0.584 18.393 19.000 -0.037 0.000 0.822 141 A HN 0.397 nan 8.150 nan 0.000 0.444 142 L N 0.366 121.581 121.223 -0.014 0.000 2.046 142 L HA -0.131 4.209 4.340 0.000 0.000 0.208 142 L C 2.991 179.860 176.870 -0.003 0.000 1.077 142 L CA 2.567 57.403 54.840 -0.007 0.000 0.747 142 L CB -1.354 40.702 42.059 -0.005 0.000 0.896 142 L HN 0.665 nan 8.230 nan 0.000 0.432 143 T N -3.634 110.919 114.554 -0.000 0.000 2.881 143 T HA -0.105 4.245 4.350 0.000 0.000 0.270 143 T C 1.890 176.593 174.700 0.004 0.000 1.068 143 T CA 0.918 63.021 62.100 0.005 0.000 1.131 143 T CB -0.471 68.405 68.868 0.013 0.000 0.871 143 T HN 0.242 nan 8.240 nan 0.000 0.479 144 A N 2.199 125.018 122.820 -0.001 0.000 1.841 144 A HA 0.150 4.470 4.320 0.000 0.000 0.214 144 A C 2.412 179.997 177.584 0.001 0.000 1.195 144 A CA 1.407 53.443 52.037 -0.002 0.000 0.611 144 A CB -1.008 17.984 19.000 -0.013 0.000 0.835 144 A HN 0.504 nan 8.150 nan 0.000 0.443 145 L N -0.753 120.469 121.223 -0.001 0.000 1.971 145 L HA -0.291 4.049 4.340 0.000 0.000 0.215 145 L C 2.730 179.602 176.870 0.003 0.000 1.072 145 L CA 2.210 57.051 54.840 0.002 0.000 0.758 145 L CB -0.789 41.270 42.059 -0.000 0.000 0.889 145 L HN 0.628 nan 8.230 nan 0.000 0.433 146 E N -0.247 119.954 120.200 0.002 0.000 2.114 146 E HA -0.291 4.059 4.350 0.000 0.000 0.199 146 E C 2.351 178.954 176.600 0.004 0.000 1.008 146 E CA 1.531 57.933 56.400 0.003 0.000 0.810 146 E CB 0.039 29.740 29.700 0.003 0.000 0.739 146 E HN 0.289 nan 8.360 nan 0.000 0.456 147 M N 0.394 119.997 119.600 0.005 0.000 2.108 147 M HA -0.174 4.306 4.480 0.000 0.000 0.261 147 M C 2.350 178.654 176.300 0.006 0.000 1.066 147 M CA 1.288 56.591 55.300 0.006 0.000 1.107 147 M CB -0.863 31.742 32.600 0.007 0.000 1.356 147 M HN 0.267 nan 8.290 nan 0.000 0.406 148 I N 0.564 121.138 120.570 0.008 0.000 2.113 148 I HA -0.396 3.774 4.170 0.000 0.000 0.242 148 I C 1.993 178.114 176.117 0.007 0.000 1.064 148 I CA 1.475 62.780 61.300 0.009 0.000 1.320 148 I CB -0.686 37.321 38.000 0.011 0.000 1.028 148 I HN 0.338 nan 8.210 nan 0.000 0.406 149 N N 0.385 119.089 118.700 0.005 0.000 2.142 149 N HA -0.105 4.635 4.740 0.000 0.000 0.186 149 N C 1.876 177.388 175.510 0.003 0.000 1.023 149 N CA 1.028 54.080 53.050 0.004 0.000 0.852 149 N CB -0.669 37.820 38.487 0.003 0.000 0.998 149 N HN 0.144 nan 8.380 nan 0.000 0.424 150 V N 1.665 121.581 119.914 0.003 0.000 2.282 150 V HA -0.219 3.901 4.120 0.000 0.000 0.249 150 V C 2.333 178.428 176.094 0.002 0.000 1.057 150 V CA 1.384 63.685 62.300 0.002 0.000 1.032 150 V CB -0.588 31.236 31.823 0.002 0.000 0.645 150 V HN 0.238 nan 8.190 nan 0.000 0.447 151 L N -0.402 120.823 121.223 0.003 0.000 1.973 151 L HA -0.198 4.142 4.340 0.000 0.000 0.208 151 L C 2.600 179.472 176.870 0.003 0.000 1.073 151 L CA 2.101 56.943 54.840 0.003 0.000 0.746 151 L CB -0.729 41.333 42.059 0.005 0.000 0.891 151 L HN 0.260 nan 8.230 nan 0.000 0.433 152 K N 0.617 121.019 120.400 0.003 0.000 2.207 152 K HA -0.243 4.077 4.320 0.000 0.000 0.208 152 K C 1.391 177.992 176.600 0.002 0.000 1.046 152 K CA 1.601 57.889 56.287 0.003 0.000 0.929 152 K CB -0.145 32.357 32.500 0.003 0.000 0.720 152 K HN 0.340 nan 8.250 nan 0.000 0.463 153 A N 1.081 123.902 122.820 0.002 0.000 2.324 153 A HA 0.243 4.563 4.320 0.000 0.000 0.240 153 A C 0.132 177.716 177.584 0.000 0.000 1.347 153 A CA -0.025 52.013 52.037 0.001 0.000 1.036 153 A CB -0.768 18.232 19.000 0.001 0.000 0.917 153 A HN 0.374 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