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_5 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 5.032 123.731 118.700 -0.001 0.000 2.524 2 N HA 0.798 5.538 4.740 0.000 0.000 0.283 2 N C -1.325 174.185 175.510 -0.001 0.000 1.142 2 N CA -0.682 52.368 53.050 -0.001 0.000 0.984 2 N CB 1.569 40.055 38.487 -0.001 0.000 1.155 2 N HN 0.633 nan 8.380 nan 0.000 0.467 3 I N 1.044 121.613 120.570 -0.001 0.000 2.730 3 I HA 0.365 4.535 4.170 0.000 0.000 0.298 3 I C -0.671 175.446 176.117 -0.000 0.000 1.089 3 I CA -1.015 60.285 61.300 -0.000 0.000 1.041 3 I CB 2.117 40.116 38.000 -0.000 0.000 1.235 3 I HN 0.511 nan 8.210 nan 0.000 0.423 4 I N 5.380 125.950 120.570 -0.000 0.000 2.382 4 I HA 0.353 4.523 4.170 0.000 0.000 0.285 4 I C -0.605 175.512 176.117 0.000 0.000 1.007 4 I CA -0.681 60.619 61.300 0.000 0.000 1.142 4 I CB 1.172 39.172 38.000 -0.000 0.000 1.289 4 I HN 0.369 nan 8.210 nan 0.000 0.453 5 K N 5.662 126.062 120.400 0.000 0.000 2.358 5 K HA 0.740 5.060 4.320 0.000 0.000 0.260 5 K C -0.551 176.050 176.600 0.001 0.000 0.956 5 K CA -0.512 55.776 56.287 0.001 0.000 0.834 5 K CB 2.836 35.337 32.500 0.001 0.000 1.102 5 K HN 0.650 nan 8.250 nan 0.000 0.431 6 A N 2.844 125.665 122.820 0.001 0.000 2.256 6 A HA 0.360 4.680 4.320 0.000 0.000 0.318 6 A C -0.329 177.256 177.584 0.002 0.000 1.103 6 A CA -0.672 51.366 52.037 0.002 0.000 0.860 6 A CB 0.649 19.651 19.000 0.002 0.000 1.182 6 A HN 0.857 nan 8.150 nan 0.000 0.501 7 N N -0.664 118.037 118.700 0.002 0.000 2.404 7 N HA 0.354 5.094 4.740 0.000 0.000 0.297 7 N C 0.667 176.178 175.510 0.002 0.000 1.163 7 N CA -0.063 52.988 53.050 0.002 0.000 0.864 7 N CB 1.964 40.452 38.487 0.001 0.000 1.247 7 N HN 0.478 nan 8.380 nan 0.000 0.510 8 V N -0.476 119.439 119.914 0.001 0.000 3.235 8 V HA 0.338 4.458 4.120 0.000 0.000 0.259 8 V C 0.942 177.037 176.094 0.001 0.000 1.133 8 V CA 0.246 62.547 62.300 0.001 0.000 1.128 8 V CB -0.819 31.004 31.823 -0.000 0.000 0.757 8 V HN 0.595 nan 8.190 nan 0.000 0.469 9 A N 0.700 123.520 122.820 0.001 0.000 2.450 9 A HA 0.768 5.088 4.320 0.000 0.000 0.255 9 A C 0.408 177.994 177.584 0.003 0.000 1.096 9 A CA 0.493 52.531 52.037 0.002 0.000 0.778 9 A CB -0.018 18.983 19.000 0.001 0.000 1.031 9 A HN 1.749 nan 8.150 nan 0.000 0.494 10 A N 4.680 127.503 122.820 0.004 0.000 2.770 10 A HA 0.579 4.899 4.320 0.000 0.000 0.295 10 A C -2.118 175.470 177.584 0.007 0.000 1.256 10 A CA -0.508 51.532 52.037 0.005 0.000 0.870 10 A CB 0.601 19.604 19.000 0.006 0.000 1.451 10 A HN 0.508 nan 8.150 nan 0.000 0.505 11 P HA -0.048 nan 4.420 nan 0.000 0.218 11 P C 0.293 177.598 177.300 0.008 0.000 1.152 11 P CA 1.130 64.234 63.100 0.006 0.000 0.826 11 P CB 0.259 31.962 31.700 0.005 0.000 0.790 12 D N -0.005 120.399 120.400 0.007 0.000 2.338 12 D HA 0.172 4.812 4.640 0.000 0.000 0.239 12 D C 0.800 177.106 176.300 0.009 0.000 1.095 12 D CA 0.229 54.233 54.000 0.006 0.000 0.888 12 D CB -0.187 40.614 40.800 0.003 0.000 0.899 12 D HN 0.163 nan 8.370 nan 0.000 0.525 13 A N 0.295 123.124 122.820 0.015 0.000 2.302 13 A HA 0.719 5.039 4.320 0.000 0.000 0.285 13 A C 0.599 178.205 177.584 0.038 0.000 1.105 13 A CA -0.489 51.563 52.037 0.024 0.000 0.816 13 A CB 0.584 19.599 19.000 0.024 0.000 1.067 13 A HN 0.201 nan 8.150 nan 0.000 0.489 14 R N 1.024 121.559 120.500 0.059 0.000 2.360 14 R HA 0.632 4.972 4.340 0.000 0.000 0.318 14 R C -1.256 175.165 176.300 0.201 0.000 0.950 14 R CA -0.425 55.741 56.100 0.110 0.000 0.837 14 R CB 0.768 31.107 30.300 0.065 0.000 1.165 14 R HN 0.937 nan 8.270 nan 0.000 0.458 15 V N 1.230 121.241 119.914 0.163 0.000 2.628 15 V HA 0.877 4.997 4.120 0.000 0.000 0.306 15 V C 0.152 176.209 176.094 -0.062 0.000 1.045 15 V CA -0.940 61.404 62.300 0.073 0.000 0.905 15 V CB 1.923 33.751 31.823 0.009 0.000 0.997 15 V HN 1.113 nan 8.190 nan 0.000 0.436 16 A N 5.431 128.084 122.820 -0.278 0.000 2.318 16 A HA 0.882 5.202 4.320 0.000 0.000 0.324 16 A C -0.787 176.614 177.584 -0.305 0.000 1.170 16 A CA -0.509 51.222 52.037 -0.510 0.000 0.810 16 A CB 0.666 19.030 19.000 -1.059 0.000 1.198 16 A HN 0.759 nan 8.150 nan 0.000 0.484 17 I N 2.443 122.852 120.570 -0.269 0.000 2.362 17 I HA 0.343 4.513 4.170 0.000 0.000 0.289 17 I C 0.169 176.119 176.117 -0.279 0.000 0.994 17 I CA -0.343 60.812 61.300 -0.243 0.000 1.158 17 I CB 2.214 40.076 38.000 -0.231 0.000 1.315 17 I HN 0.715 nan 8.210 nan 0.000 0.451 18 T N 5.039 119.443 114.554 -0.249 0.000 2.758 18 T HA 0.670 5.020 4.350 0.000 0.000 0.285 18 T C -0.365 174.171 174.700 -0.273 0.000 0.981 18 T CA -0.571 61.385 62.100 -0.241 0.000 0.965 18 T CB 1.276 70.045 68.868 -0.164 0.000 0.927 18 T HN 0.297 nan 8.240 nan 0.000 0.448 19 I N 2.211 122.556 120.570 -0.375 0.000 2.569 19 I HA 0.588 4.758 4.170 0.000 0.000 0.296 19 I C 0.268 176.298 176.117 -0.144 0.000 1.028 19 I CA -1.434 59.637 61.300 -0.381 0.000 1.082 19 I CB 2.039 39.550 38.000 -0.816 0.000 1.264 19 I HN 0.865 nan 8.210 nan 0.000 0.429 20 A N 5.780 128.592 122.820 -0.013 0.000 2.328 20 A HA 0.352 4.672 4.320 0.000 0.000 0.284 20 A C 1.123 178.895 177.584 0.313 0.000 1.160 20 A CA -0.571 51.558 52.037 0.152 0.000 0.818 20 A CB 0.391 19.466 19.000 0.125 0.000 1.087 20 A HN 0.920 nan 8.150 nan 0.000 0.504 21 R N 2.426 123.181 120.500 0.424 0.000 2.153 21 R HA 0.019 4.359 4.340 0.000 0.000 0.218 21 R C 0.069 176.588 176.300 0.365 0.000 1.072 21 R CA 0.181 56.549 56.100 0.448 0.000 0.990 21 R CB -0.173 30.293 30.300 0.276 0.000 0.889 21 R HN 0.461 nan 8.270 nan 0.000 0.452 22 F N 3.890 123.933 119.950 0.154 0.000 2.602 22 F HA 0.038 4.565 4.527 0.000 0.000 0.385 22 F C 0.110 175.988 175.800 0.130 0.000 1.063 22 F CA 0.087 58.160 58.000 0.122 0.000 1.233 22 F CB -0.131 38.936 39.000 0.112 0.000 1.067 22 F HN 0.292 nan 8.300 nan 0.000 0.564 23 N N 2.572 121.623 118.700 0.584 0.000 2.882 23 N HA -0.273 4.467 4.740 0.000 0.000 0.249 23 N C 1.390 177.059 175.510 0.264 0.000 1.079 23 N CA 1.194 54.403 53.050 0.265 0.000 0.800 23 N CB -1.328 37.170 38.487 0.020 0.000 1.124 23 N HN 0.851 nan 8.380 nan 0.000 0.557 24 Q N -0.760 119.218 119.800 0.298 0.000 2.234 24 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 24 Q C 1.787 177.922 176.000 0.224 0.000 0.980 24 Q CA 1.471 57.438 55.803 0.272 0.000 0.869 24 Q CB -0.519 28.370 28.738 0.250 0.000 0.912 24 Q HN 0.471 nan 8.270 nan 0.000 0.436 25 F N 0.887 120.902 119.950 0.108 0.000 2.184 25 F HA -0.203 4.325 4.527 0.000 0.000 0.301 25 F C 1.563 177.403 175.800 0.066 0.000 1.076 25 F CA 1.616 59.662 58.000 0.076 0.000 1.295 25 F CB 0.062 39.101 39.000 0.065 0.000 1.026 25 F HN 0.112 nan 8.300 nan 0.000 0.494 26 I N -0.664 120.062 120.570 0.260 0.000 2.729 26 I HA -0.174 3.996 4.170 0.000 0.000 0.256 26 I C 1.890 178.043 176.117 0.061 0.000 1.115 26 I CA 0.382 61.772 61.300 0.151 0.000 1.446 26 I CB -0.450 37.654 38.000 0.174 0.000 1.176 26 I HN -0.037 nan 8.210 nan 0.000 0.446 27 N N 1.177 119.932 118.700 0.091 0.000 2.258 27 N HA -0.206 4.534 4.740 0.000 0.000 0.187 27 N C 1.270 176.813 175.510 0.056 0.000 1.012 27 N CA 1.328 54.414 53.050 0.061 0.000 0.870 27 N CB -0.455 38.094 38.487 0.104 0.000 0.977 27 N HN 0.332 nan 8.380 nan 0.000 0.434 28 D N 0.132 120.584 120.400 0.086 0.000 2.092 28 D HA -0.110 4.531 4.640 0.000 0.000 0.193 28 D C 1.883 178.185 176.300 0.003 0.000 0.994 28 D CA 0.945 54.991 54.000 0.077 0.000 0.828 28 D CB -0.414 40.401 40.800 0.024 0.000 0.963 28 D HN 0.110 nan 8.370 nan 0.000 0.450 29 S N -0.350 115.324 115.700 -0.042 0.000 2.382 29 S HA -0.115 4.355 4.470 0.000 0.000 0.228 29 S C 1.919 176.499 174.600 -0.034 0.000 1.027 29 S CA 0.303 58.475 58.200 -0.046 0.000 0.991 29 S CB -0.234 62.929 63.200 -0.061 0.000 0.823 29 S HN 0.040 nan 8.310 nan 0.000 0.469 30 L N 1.291 122.495 121.223 -0.032 0.000 2.043 30 L HA -0.056 4.284 4.340 0.000 0.000 0.212 30 L C 2.199 179.030 176.870 -0.064 0.000 1.075 30 L CA 1.485 56.297 54.840 -0.048 0.000 0.752 30 L CB -1.029 40.997 42.059 -0.056 0.000 0.891 30 L HN 0.369 nan 8.230 nan 0.000 0.432 31 L N -0.476 120.707 121.223 -0.067 0.000 1.948 31 L HA -0.210 4.130 4.340 0.000 0.000 0.212 31 L C 2.188 179.028 176.870 -0.050 0.000 1.074 31 L CA 1.891 56.681 54.840 -0.083 0.000 0.753 31 L CB -1.257 40.753 42.059 -0.082 0.000 0.888 31 L HN 0.296 nan 8.230 nan 0.000 0.432 32 D N -0.165 120.219 120.400 -0.025 0.000 2.242 32 D HA -0.249 4.391 4.640 0.000 0.000 0.190 32 D C 2.030 178.315 176.300 -0.025 0.000 1.012 32 D CA 1.686 55.676 54.000 -0.018 0.000 0.875 32 D CB -0.826 39.964 40.800 -0.016 0.000 0.922 32 D HN 0.573 nan 8.370 nan 0.000 0.448 33 G N 0.616 109.398 108.800 -0.030 0.000 2.459 33 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 33 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 33 G C 1.755 176.635 174.900 -0.032 0.000 1.183 33 G CA 1.909 46.992 45.100 -0.028 0.000 0.776 33 G HN 0.467 nan 8.290 nan 0.000 0.552 34 A N 0.180 122.973 122.820 -0.045 0.000 1.851 34 A HA -0.022 4.298 4.320 0.000 0.000 0.216 34 A C 2.659 180.217 177.584 -0.043 0.000 1.195 34 A CA 2.510 54.516 52.037 -0.051 0.000 0.622 34 A CB -0.936 18.019 19.000 -0.076 0.000 0.831 34 A HN 0.400 nan 8.150 nan 0.000 0.444 35 V N 0.728 120.616 119.914 -0.044 0.000 2.252 35 V HA -0.347 3.773 4.120 0.000 0.000 0.249 35 V C 2.341 178.423 176.094 -0.020 0.000 1.056 35 V CA 2.726 65.006 62.300 -0.032 0.000 1.022 35 V CB -1.234 30.574 31.823 -0.024 0.000 0.641 35 V HN 0.788 nan 8.190 nan 0.000 0.445 36 D N 0.406 120.795 120.400 -0.017 0.000 2.106 36 D HA -0.217 4.423 4.640 0.000 0.000 0.191 36 D C 2.084 178.377 176.300 -0.012 0.000 0.997 36 D CA 1.859 55.852 54.000 -0.012 0.000 0.834 36 D CB -0.272 40.522 40.800 -0.011 0.000 0.956 36 D HN 0.395 nan 8.370 nan 0.000 0.448 37 A N 0.363 123.173 122.820 -0.016 0.000 1.869 37 A HA -0.217 4.103 4.320 0.000 0.000 0.218 37 A C 2.462 180.039 177.584 -0.012 0.000 1.203 37 A CA 1.904 53.932 52.037 -0.014 0.000 0.638 37 A CB -1.269 17.720 19.000 -0.018 0.000 0.831 37 A HN 0.422 nan 8.150 nan 0.000 0.450 38 L N -0.594 120.619 121.223 -0.016 0.000 1.963 38 L HA -0.282 4.058 4.340 0.000 0.000 0.220 38 L C 3.147 180.014 176.870 -0.006 0.000 1.076 38 L CA 2.502 57.335 54.840 -0.012 0.000 0.772 38 L CB -1.210 40.838 42.059 -0.017 0.000 0.892 38 L HN 0.761 nan 8.230 nan 0.000 0.435 39 T N -1.914 112.637 114.554 -0.006 0.000 2.612 39 T HA -0.287 4.063 4.350 0.000 0.000 0.259 39 T C 1.936 176.635 174.700 -0.001 0.000 1.065 39 T CA 1.294 63.393 62.100 -0.002 0.000 1.167 39 T CB -0.555 68.313 68.868 -0.000 0.000 0.863 39 T HN 0.261 nan 8.240 nan 0.000 0.407 40 R N 0.424 120.922 120.500 -0.002 0.000 2.103 40 R HA -0.080 4.260 4.340 0.000 0.000 0.242 40 R C 2.260 178.559 176.300 -0.002 0.000 1.142 40 R CA 1.772 57.871 56.100 -0.002 0.000 0.960 40 R CB -0.292 30.007 30.300 -0.003 0.000 0.858 40 R HN 0.465 nan 8.270 nan 0.000 0.439 41 I N -0.674 119.894 120.570 -0.003 0.000 2.685 41 I HA 0.069 4.239 4.170 0.000 0.000 0.251 41 I C 2.244 178.360 176.117 -0.001 0.000 1.102 41 I CA 1.320 62.619 61.300 -0.002 0.000 1.442 41 I CB -1.206 36.792 38.000 -0.004 0.000 1.194 41 I HN 0.368 nan 8.210 nan 0.000 0.448 42 G N -0.402 108.397 108.800 -0.002 0.000 2.985 42 G HA2 -0.063 3.897 3.960 0.000 0.000 0.209 42 G HA3 -0.063 3.897 3.960 0.000 0.000 0.209 42 G C 0.830 175.731 174.900 0.001 0.000 1.165 42 G CA 0.132 45.232 45.100 -0.000 0.000 0.776 42 G HN 0.363 nan 8.290 nan 0.000 0.541 43 Q N -1.550 118.251 119.800 0.001 0.000 2.460 43 Q HA -0.168 4.172 4.340 0.000 0.000 0.248 43 Q C 0.434 176.437 176.000 0.004 0.000 0.847 43 Q CA 0.415 56.219 55.803 0.003 0.000 1.214 43 Q CB -2.175 26.564 28.738 0.003 0.000 1.523 43 Q HN 0.274 nan 8.270 nan 0.000 0.602 44 V N 1.394 121.311 119.914 0.005 0.000 2.529 44 V HA 0.069 4.189 4.120 0.000 0.000 0.292 44 V C 0.893 176.992 176.094 0.009 0.000 1.028 44 V CA -0.042 62.263 62.300 0.008 0.000 1.074 44 V CB 1.119 32.947 31.823 0.008 0.000 0.958 44 V HN 0.037 nan 8.190 nan 0.000 0.481 45 K N 4.709 125.116 120.400 0.012 0.000 2.379 45 K HA 0.064 4.384 4.320 0.000 0.000 0.284 45 K C 0.999 177.608 176.600 0.016 0.000 1.044 45 K CA -0.131 56.163 56.287 0.012 0.000 0.974 45 K CB 0.710 33.217 32.500 0.012 0.000 0.962 45 K HN 0.848 nan 8.250 nan 0.000 0.474 46 D N 1.899 122.308 120.400 0.015 0.000 2.338 46 D HA -0.112 4.529 4.640 0.000 0.000 0.239 46 D C 0.005 176.319 176.300 0.023 0.000 1.095 46 D CA 0.205 54.215 54.000 0.017 0.000 0.888 46 D CB -0.005 40.803 40.800 0.013 0.000 0.899 46 D HN 0.570 nan 8.370 nan 0.000 0.525 47 D N -1.174 119.241 120.400 0.025 0.000 2.398 47 D HA 0.002 4.642 4.640 0.000 0.000 0.210 47 D C 1.020 177.345 176.300 0.043 0.000 1.094 47 D CA -0.350 53.669 54.000 0.031 0.000 0.839 47 D CB -0.019 40.796 40.800 0.024 0.000 0.963 47 D HN -0.125 nan 8.370 nan 0.000 0.506 48 N N 0.327 119.054 118.700 0.045 0.000 2.299 48 N HA 0.164 4.904 4.740 0.000 0.000 0.187 48 N C -0.082 175.484 175.510 0.094 0.000 1.099 48 N CA 0.066 53.155 53.050 0.065 0.000 0.867 48 N CB 1.114 39.630 38.487 0.048 0.000 0.974 48 N HN 0.335 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 0.086 4.256 4.170 0.000 0.000 0.291 49 I C 0.355 176.495 176.117 0.038 0.000 1.019 49 I CA -0.220 61.102 61.300 0.036 0.000 1.302 49 I CB 1.200 39.204 38.000 0.007 0.000 1.401 49 I HN -0.106 nan 8.210 nan 0.000 0.485 50 T N 4.227 118.788 114.554 0.011 0.000 2.841 50 T HA 0.660 5.010 4.350 0.000 0.000 0.283 50 T C -0.810 173.826 174.700 -0.106 0.000 1.000 50 T CA -0.642 61.456 62.100 -0.003 0.000 0.977 50 T CB 1.808 70.728 68.868 0.086 0.000 0.979 50 T HN 0.181 nan 8.240 nan 0.000 0.446 51 V N 4.108 123.976 119.914 -0.076 0.000 2.409 51 V HA 0.559 4.679 4.120 0.000 0.000 0.291 51 V C -0.495 175.515 176.094 -0.139 0.000 1.020 51 V CA -0.706 61.500 62.300 -0.157 0.000 0.848 51 V CB 1.763 33.501 31.823 -0.141 0.000 0.990 51 V HN 0.906 nan 8.190 nan 0.000 0.430 52 V N 4.355 124.138 119.914 -0.220 0.000 2.326 52 V HA 0.370 4.490 4.120 0.000 0.000 0.281 52 V C -0.836 175.170 176.094 -0.148 0.000 1.015 52 V CA -0.798 61.437 62.300 -0.108 0.000 0.823 52 V CB 1.282 33.055 31.823 -0.083 0.000 1.009 52 V HN 0.898 nan 8.190 nan 0.000 0.436 53 W N 5.187 126.480 121.300 -0.011 0.000 2.485 53 W HA 0.519 5.179 4.660 0.000 0.000 0.315 53 W C 0.314 176.839 176.519 0.009 0.000 1.304 53 W CA -0.432 56.914 57.345 0.001 0.000 1.345 53 W CB 0.949 30.414 29.460 0.008 0.000 1.368 53 W HN 0.525 nan 8.180 nan 0.000 0.497 54 V N 3.191 123.220 119.914 0.192 0.000 2.834 54 V HA 0.519 4.639 4.120 0.000 0.000 0.313 54 V C -1.483 174.728 176.094 0.195 0.000 1.060 54 V CA -2.332 60.059 62.300 0.153 0.000 0.989 54 V CB 1.617 33.490 31.823 0.083 0.000 1.041 54 V HN 0.290 nan 8.190 nan 0.000 0.459 55 P HA 0.062 nan 4.420 nan 0.000 0.210 55 P C 0.751 178.188 177.300 0.228 0.000 1.191 55 P CA 1.584 64.786 63.100 0.169 0.000 0.917 55 P CB -0.025 31.747 31.700 0.120 0.000 0.778 56 G N -1.789 107.150 108.800 0.231 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 0.970 176.000 174.900 0.217 0.000 1.189 56 G CA 0.138 45.417 45.100 0.297 0.000 0.956 56 G HN 0.211 nan 8.290 nan 0.000 0.491 57 A N -0.537 122.397 122.820 0.189 0.000 2.066 57 A HA 0.003 4.323 4.320 0.000 0.000 0.218 57 A C 1.868 179.529 177.584 0.128 0.000 1.157 57 A CA 1.211 53.309 52.037 0.101 0.000 0.670 57 A CB -0.563 18.459 19.000 0.036 0.000 0.804 57 A HN 0.733 nan 8.150 nan 0.000 0.453 58 Y N 1.491 121.818 120.300 0.045 0.000 2.403 58 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 58 Y C 1.890 177.811 175.900 0.036 0.000 1.143 58 Y CA 1.769 59.889 58.100 0.033 0.000 1.257 58 Y CB 0.140 38.631 38.460 0.052 0.000 0.984 58 Y HN 0.433 nan 8.280 nan 0.000 0.550 59 E N -0.180 120.048 120.200 0.046 0.000 2.299 59 E HA -0.082 4.268 4.350 0.000 0.000 0.193 59 E C 2.340 178.905 176.600 -0.058 0.000 0.998 59 E CA 0.425 56.806 56.400 -0.031 0.000 0.851 59 E CB -0.551 29.183 29.700 0.057 0.000 0.795 59 E HN 0.503 nan 8.360 nan 0.000 0.492 60 L N 1.080 122.280 121.223 -0.039 0.000 2.034 60 L HA -0.221 4.119 4.340 0.000 0.000 0.217 60 L C -0.441 176.390 176.870 -0.064 0.000 1.077 60 L CA 1.987 56.796 54.840 -0.051 0.000 0.769 60 L CB -1.940 40.088 42.059 -0.052 0.000 0.890 60 L HN 0.146 nan 8.230 nan 0.000 0.435 61 P HA -0.216 nan 4.420 nan 0.000 0.210 61 P C 2.013 179.271 177.300 -0.069 0.000 1.189 61 P CA 1.261 64.316 63.100 -0.076 0.000 0.920 61 P CB -0.027 31.606 31.700 -0.111 0.000 0.782 62 L N -0.929 120.241 121.223 -0.088 0.000 2.010 62 L HA -0.328 4.012 4.340 0.000 0.000 0.219 62 L C 2.231 179.080 176.870 -0.035 0.000 1.077 62 L CA 2.467 57.272 54.840 -0.058 0.000 0.773 62 L CB -1.113 40.911 42.059 -0.059 0.000 0.892 62 L HN -0.022 nan 8.230 nan 0.000 0.436 63 A N -0.643 122.155 122.820 -0.036 0.000 1.883 63 A HA -0.273 4.047 4.320 0.000 0.000 0.217 63 A C 2.309 179.869 177.584 -0.039 0.000 1.186 63 A CA 2.640 54.660 52.037 -0.029 0.000 0.624 63 A CB -1.089 17.892 19.000 -0.031 0.000 0.822 63 A HN 0.627 nan 8.150 nan 0.000 0.444 64 T N -2.031 112.493 114.554 -0.051 0.000 2.951 64 T HA -0.131 4.219 4.350 0.000 0.000 0.268 64 T C 1.716 176.401 174.700 -0.025 0.000 1.073 64 T CA 1.574 63.642 62.100 -0.054 0.000 1.134 64 T CB -0.305 68.528 68.868 -0.058 0.000 0.884 64 T HN 0.627 nan 8.240 nan 0.000 0.479 65 E N 1.360 121.549 120.200 -0.020 0.000 2.023 65 E HA -0.144 4.206 4.350 0.000 0.000 0.196 65 E C 2.525 179.131 176.600 0.010 0.000 1.003 65 E CA 1.254 57.650 56.400 -0.007 0.000 0.809 65 E CB -0.646 29.045 29.700 -0.014 0.000 0.755 65 E HN 0.630 nan 8.360 nan 0.000 0.449 66 A N 1.405 124.231 122.820 0.010 0.000 1.884 66 A HA -0.246 4.074 4.320 0.000 0.000 0.219 66 A C 2.299 179.919 177.584 0.060 0.000 1.197 66 A CA 1.974 54.028 52.037 0.029 0.000 0.637 66 A CB -1.036 17.980 19.000 0.026 0.000 0.827 66 A HN 0.385 nan 8.150 nan 0.000 0.450 67 L N -1.271 119.989 121.223 0.062 0.000 2.046 67 L HA -0.216 4.124 4.340 0.000 0.000 0.208 67 L C 3.089 180.077 176.870 0.196 0.000 1.077 67 L CA 1.223 56.148 54.840 0.142 0.000 0.747 67 L CB -0.683 41.355 42.059 -0.034 0.000 0.896 67 L HN 0.494 nan 8.230 nan 0.000 0.432 68 A N -0.237 122.641 122.820 0.097 0.000 1.897 68 A HA -0.125 4.195 4.320 0.000 0.000 0.215 68 A C 2.312 179.935 177.584 0.064 0.000 1.181 68 A CA 1.025 53.113 52.037 0.085 0.000 0.620 68 A CB -0.215 18.811 19.000 0.043 0.000 0.821 68 A HN 0.189 nan 8.150 nan 0.000 0.443 69 K N 0.354 120.782 120.400 0.047 0.000 2.103 69 K HA -0.130 4.190 4.320 0.000 0.000 0.207 69 K C 2.254 178.873 176.600 0.031 0.000 1.048 69 K CA 1.351 57.657 56.287 0.031 0.000 0.930 69 K CB -0.671 31.843 32.500 0.022 0.000 0.716 69 K HN 0.513 nan 8.250 nan 0.000 0.444 70 S N 0.120 115.850 115.700 0.050 0.000 2.420 70 S HA -0.172 4.298 4.470 0.000 0.000 0.237 70 S C 1.658 176.252 174.600 -0.009 0.000 1.023 70 S CA 2.067 60.286 58.200 0.031 0.000 0.991 70 S CB -0.448 62.795 63.200 0.073 0.000 0.792 70 S HN 0.559 nan 8.310 nan 0.000 0.488 71 G N 1.057 109.861 108.800 0.007 0.000 2.220 71 G HA2 -0.352 3.608 3.960 0.000 0.000 0.269 71 G HA3 -0.352 3.608 3.960 0.000 0.000 0.269 71 G C 0.986 175.831 174.900 -0.092 0.000 0.977 71 G CA 0.887 45.974 45.100 -0.022 0.000 0.634 71 G HN 0.531 nan 8.290 nan 0.000 0.539 72 K N -0.226 120.049 120.400 -0.208 0.000 2.280 72 K HA 0.016 4.336 4.320 0.000 0.000 0.202 72 K C 0.230 176.464 176.600 -0.610 0.000 1.047 72 K CA 0.870 56.865 56.287 -0.486 0.000 0.942 72 K CB -0.154 31.886 32.500 -0.768 0.000 0.739 72 K HN 0.527 nan 8.250 nan 0.000 0.457 73 Y N -0.142 120.153 120.300 -0.008 0.000 2.468 73 Y HA 0.225 4.775 4.550 0.000 0.000 0.342 73 Y C 0.960 176.854 175.900 -0.009 0.000 1.021 73 Y CA -1.027 57.067 58.100 -0.010 0.000 1.079 73 Y CB 1.436 39.888 38.460 -0.013 0.000 1.226 73 Y HN -0.125 nan 8.280 nan 0.000 0.460 74 D N 1.088 121.577 120.400 0.149 0.000 2.333 74 D HA 0.312 4.952 4.640 0.000 0.000 0.208 74 D C 0.040 176.379 176.300 0.065 0.000 0.984 74 D CA 0.748 54.794 54.000 0.077 0.000 0.873 74 D CB 0.567 41.398 40.800 0.051 0.000 0.935 74 D HN 0.543 nan 8.370 nan 0.000 0.521 75 A N -0.108 122.759 122.820 0.077 0.000 2.590 75 A HA 0.453 4.773 4.320 0.000 0.000 0.294 75 A C -1.587 175.995 177.584 -0.002 0.000 1.046 75 A CA -0.609 51.448 52.037 0.033 0.000 0.684 75 A CB 1.175 20.185 19.000 0.016 0.000 1.279 75 A HN -0.111 nan 8.150 nan 0.000 0.415 76 V N 1.183 121.079 119.914 -0.031 0.000 2.487 76 V HA 0.541 4.661 4.120 0.000 0.000 0.298 76 V C -0.297 175.751 176.094 -0.076 0.000 1.028 76 V CA -0.657 61.591 62.300 -0.088 0.000 0.860 76 V CB 1.631 33.396 31.823 -0.096 0.000 0.991 76 V HN 0.778 nan 8.190 nan 0.000 0.427 77 V N 4.080 123.932 119.914 -0.103 0.000 2.383 77 V HA 0.671 4.791 4.120 0.000 0.000 0.275 77 V C 0.557 176.573 176.094 -0.129 0.000 1.036 77 V CA -0.350 61.891 62.300 -0.098 0.000 0.889 77 V CB 1.494 33.257 31.823 -0.100 0.000 0.985 77 V HN 0.984 nan 8.190 nan 0.000 0.459 78 A N 6.561 129.309 122.820 -0.121 0.000 2.253 78 A HA 0.784 5.104 4.320 0.000 0.000 0.316 78 A C -0.961 176.501 177.584 -0.203 0.000 1.327 78 A CA -0.380 51.566 52.037 -0.151 0.000 0.917 78 A CB 0.284 19.216 19.000 -0.114 0.000 1.162 78 A HN 0.606 nan 8.150 nan 0.000 0.535 79 L N 2.365 123.465 121.223 -0.205 0.000 2.313 79 L HA 0.865 5.205 4.340 0.000 0.000 0.283 79 L C 0.556 177.318 176.870 -0.180 0.000 1.013 79 L CA 0.168 54.885 54.840 -0.205 0.000 0.816 79 L CB 1.544 43.481 42.059 -0.204 0.000 1.236 79 L HN 0.942 nan 8.230 nan 0.000 0.419 80 G N 1.047 109.743 108.800 -0.173 0.000 2.523 80 G HA2 0.539 4.499 3.960 0.000 0.000 0.291 80 G HA3 0.539 4.499 3.960 0.000 0.000 0.291 80 G C -1.584 173.251 174.900 -0.108 0.000 1.450 80 G CA -0.430 44.602 45.100 -0.113 0.000 0.790 80 G HN 0.353 nan 8.290 nan 0.000 0.496 81 T N -0.131 114.384 114.554 -0.064 0.000 2.861 81 T HA 0.611 4.961 4.350 0.000 0.000 0.287 81 T C -0.830 173.829 174.700 -0.068 0.000 1.003 81 T CA -0.334 61.734 62.100 -0.053 0.000 0.977 81 T CB 1.768 70.626 68.868 -0.018 0.000 0.996 81 T HN 0.656 nan 8.240 nan 0.000 0.448 82 V N 5.104 125.006 119.914 -0.021 0.000 2.398 82 V HA 0.467 4.587 4.120 0.000 0.000 0.282 82 V C -0.356 175.851 176.094 0.188 0.000 1.014 82 V CA -0.734 61.577 62.300 0.018 0.000 0.838 82 V CB 0.997 32.794 31.823 -0.042 0.000 1.018 82 V HN 0.779 nan 8.190 nan 0.000 0.432 83 I N 3.840 124.479 120.570 0.115 0.000 2.385 83 I HA 0.487 4.657 4.170 0.000 0.000 0.294 83 I C 0.691 176.877 176.117 0.115 0.000 0.988 83 I CA -0.610 60.750 61.300 0.100 0.000 1.265 83 I CB 1.401 39.403 38.000 0.003 0.000 1.388 83 I HN 0.564 nan 8.210 nan 0.000 0.480 84 R N 3.976 124.380 120.500 -0.161 0.000 2.489 84 R HA 0.339 4.679 4.340 0.000 0.000 0.287 84 R C 0.168 176.385 176.300 -0.138 0.000 1.053 84 R CA 0.162 56.012 56.100 -0.417 0.000 1.036 84 R CB 0.655 30.387 30.300 -0.946 0.000 0.966 84 R HN 0.884 nan 8.270 nan 0.000 0.432 85 G N 1.369 110.154 108.800 -0.025 0.000 2.990 85 G HA2 0.320 4.280 3.960 0.000 0.000 0.208 85 G HA3 0.320 4.280 3.960 0.000 0.000 0.208 85 G C 0.561 175.458 174.900 -0.005 0.000 1.334 85 G CA -0.278 44.827 45.100 0.008 0.000 1.024 85 G HN 0.675 nan 8.290 nan 0.000 0.574 86 G N -1.124 107.686 108.800 0.017 0.000 2.484 86 G HA2 0.257 4.217 3.960 0.000 0.000 0.218 86 G HA3 0.257 4.217 3.960 0.000 0.000 0.218 86 G C 0.987 175.906 174.900 0.031 0.000 1.130 86 G CA 1.739 46.846 45.100 0.012 0.000 0.784 86 G HN 0.962 nan 8.290 nan 0.000 0.543 87 T N -3.715 110.879 114.554 0.066 0.000 2.937 87 T HA 0.629 4.979 4.350 0.000 0.000 0.283 87 T C 1.040 175.820 174.700 0.133 0.000 1.012 87 T CA 0.088 62.246 62.100 0.097 0.000 0.997 87 T CB 1.933 70.871 68.868 0.116 0.000 1.136 87 T HN 0.206 nan 8.240 nan 0.000 0.551 88 A N -0.550 122.357 122.820 0.144 0.000 2.276 88 A HA 0.103 4.423 4.320 0.000 0.000 0.212 88 A C 1.801 179.468 177.584 0.137 0.000 1.230 88 A CA 0.215 52.316 52.037 0.106 0.000 0.844 88 A CB -1.451 17.581 19.000 0.054 0.000 0.860 88 A HN 1.045 nan 8.150 nan 0.000 0.486 89 H N -0.720 118.443 119.070 0.155 0.000 2.352 89 H HA -0.234 4.322 4.556 0.000 0.000 0.299 89 H C 1.748 177.146 175.328 0.116 0.000 1.097 89 H CA 2.195 58.348 56.048 0.175 0.000 1.311 89 H CB -0.240 29.601 29.762 0.131 0.000 1.377 89 H HN 0.617 nan 8.280 nan 0.000 0.504 90 F N 1.934 121.889 119.950 0.008 0.000 2.115 90 F HA -0.271 4.256 4.527 0.000 0.000 0.300 90 F C 2.438 178.141 175.800 -0.161 0.000 1.092 90 F CA 2.202 60.160 58.000 -0.070 0.000 1.245 90 F CB -0.316 38.663 39.000 -0.034 0.000 0.995 90 F HN 0.162 nan 8.300 nan 0.000 0.481 91 E N -0.579 119.476 120.200 -0.241 0.000 2.077 91 E HA -0.219 4.131 4.350 0.000 0.000 0.193 91 E C 1.920 178.200 176.600 -0.534 0.000 0.989 91 E CA 2.055 58.164 56.400 -0.485 0.000 0.800 91 E CB -0.471 28.860 29.700 -0.615 0.000 0.746 91 E HN 0.638 nan 8.360 nan 0.000 0.452 92 Y N -1.225 118.955 120.300 -0.201 0.000 2.420 92 Y HA 0.005 4.555 4.550 0.000 0.000 0.292 92 Y C 2.057 177.842 175.900 -0.192 0.000 1.119 92 Y CA 0.319 58.316 58.100 -0.173 0.000 1.229 92 Y CB -0.405 37.959 38.460 -0.160 0.000 1.026 92 Y HN -0.077 nan 8.280 nan 0.000 0.554 93 V N 0.127 119.914 119.914 -0.212 0.000 2.221 93 V HA -0.303 3.817 4.120 0.000 0.000 0.242 93 V C 2.576 178.626 176.094 -0.073 0.000 1.041 93 V CA 1.983 64.200 62.300 -0.139 0.000 0.995 93 V CB -1.422 30.250 31.823 -0.251 0.000 0.635 93 V HN 0.387 nan 8.190 nan 0.000 0.448 94 A N 0.342 122.997 122.820 -0.274 0.000 1.986 94 A HA -0.127 4.193 4.320 0.000 0.000 0.220 94 A C 2.287 179.809 177.584 -0.104 0.000 1.171 94 A CA 2.141 54.042 52.037 -0.228 0.000 0.640 94 A CB -1.178 17.509 19.000 -0.522 0.000 0.811 94 A HN 0.589 nan 8.150 nan 0.000 0.451 95 G N -0.645 108.082 108.800 -0.121 0.000 2.454 95 G HA2 0.111 4.071 3.960 0.000 0.000 0.214 95 G HA3 0.111 4.071 3.960 0.000 0.000 0.214 95 G C 1.527 176.444 174.900 0.028 0.000 1.217 95 G CA 0.934 46.006 45.100 -0.046 0.000 0.799 95 G HN 0.745 nan 8.290 nan 0.000 0.538 96 G N 0.555 109.417 108.800 0.104 0.000 2.564 96 G HA2 0.151 4.111 3.960 0.000 0.000 0.216 96 G HA3 0.151 4.111 3.960 0.000 0.000 0.216 96 G C 1.619 176.551 174.900 0.053 0.000 1.124 96 G CA 1.521 46.702 45.100 0.135 0.000 0.764 96 G HN 0.689 nan 8.290 nan 0.000 0.550 97 A N 0.207 123.071 122.820 0.074 0.000 1.920 97 A HA 0.255 4.575 4.320 0.000 0.000 0.209 97 A C 2.519 180.187 177.584 0.140 0.000 1.229 97 A CA 1.529 53.610 52.037 0.073 0.000 0.671 97 A CB -0.662 18.394 19.000 0.093 0.000 0.886 97 A HN 0.373 nan 8.150 nan 0.000 0.461 98 S N 0.677 116.468 115.700 0.152 0.000 2.359 98 S HA -0.242 4.228 4.470 0.000 0.000 0.224 98 S C 1.745 176.310 174.600 -0.059 0.000 1.035 98 S CA 2.138 60.347 58.200 0.014 0.000 1.018 98 S CB -0.655 62.412 63.200 -0.221 0.000 0.876 98 S HN 0.699 nan 8.310 nan 0.000 0.448 99 N N 0.321 118.997 118.700 -0.040 0.000 2.216 99 N HA 0.084 4.824 4.740 0.000 0.000 0.183 99 N C 2.040 177.535 175.510 -0.025 0.000 1.017 99 N CA 0.738 53.763 53.050 -0.042 0.000 0.861 99 N CB -0.575 37.896 38.487 -0.028 0.000 0.986 99 N HN 0.500 nan 8.380 nan 0.000 0.428 100 G N 1.692 110.480 108.800 -0.019 0.000 2.514 100 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 100 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 100 G C 1.438 176.327 174.900 -0.018 0.000 1.198 100 G CA 0.649 45.728 45.100 -0.035 0.000 0.780 100 G HN 0.123 nan 8.290 nan 0.000 0.565 101 L N 0.731 121.962 121.223 0.013 0.000 2.012 101 L HA -0.105 4.235 4.340 0.000 0.000 0.210 101 L C 3.462 180.343 176.870 0.019 0.000 1.073 101 L CA 1.176 56.037 54.840 0.035 0.000 0.748 101 L CB -0.472 41.659 42.059 0.120 0.000 0.891 101 L HN 0.325 nan 8.230 nan 0.000 0.431 102 A N -1.036 121.783 122.820 -0.002 0.000 1.902 102 A HA -0.248 4.072 4.320 0.000 0.000 0.217 102 A C 2.536 180.108 177.584 -0.021 0.000 1.181 102 A CA 2.121 54.142 52.037 -0.026 0.000 0.623 102 A CB -0.728 18.230 19.000 -0.070 0.000 0.818 102 A HN 0.385 nan 8.150 nan 0.000 0.443 103 S N -0.643 115.045 115.700 -0.021 0.000 2.348 103 S HA -0.147 4.323 4.470 0.000 0.000 0.221 103 S C 1.944 176.537 174.600 -0.012 0.000 1.033 103 S CA 1.665 59.855 58.200 -0.018 0.000 1.010 103 S CB -0.615 62.574 63.200 -0.019 0.000 0.891 103 S HN 0.323 nan 8.310 nan 0.000 0.442 104 V N 2.435 122.343 119.914 -0.011 0.000 2.250 104 V HA -0.295 3.825 4.120 0.000 0.000 0.250 104 V C 2.847 178.940 176.094 -0.002 0.000 1.060 104 V CA 2.183 64.479 62.300 -0.007 0.000 1.030 104 V CB -1.475 30.343 31.823 -0.009 0.000 0.643 104 V HN 0.649 nan 8.190 nan 0.000 0.445 105 A N -0.876 121.944 122.820 -0.000 0.000 1.908 105 A HA -0.344 3.976 4.320 0.000 0.000 0.218 105 A C 2.267 179.851 177.584 -0.000 0.000 1.181 105 A CA 2.335 54.374 52.037 0.003 0.000 0.627 105 A CB -0.610 18.392 19.000 0.005 0.000 0.818 105 A HN 0.672 nan 8.150 nan 0.000 0.445 106 Q N -0.739 119.058 119.800 -0.005 0.000 2.119 106 Q HA -0.212 4.128 4.340 0.000 0.000 0.201 106 Q C 1.029 177.026 176.000 -0.004 0.000 0.972 106 Q CA 1.828 57.627 55.803 -0.006 0.000 0.847 106 Q CB -0.104 28.627 28.738 -0.011 0.000 0.903 106 Q HN 0.617 nan 8.270 nan 0.000 0.433 107 D N -0.179 120.219 120.400 -0.003 0.000 2.162 107 D HA -0.089 4.551 4.640 0.000 0.000 0.205 107 D C 1.999 178.299 176.300 0.001 0.000 0.964 107 D CA 1.528 55.527 54.000 -0.002 0.000 0.847 107 D CB -0.220 40.579 40.800 -0.003 0.000 0.988 107 D HN 0.341 nan 8.370 nan 0.000 0.480 108 S N -0.594 115.108 115.700 0.004 0.000 2.527 108 S HA 0.173 4.643 4.470 0.000 0.000 0.222 108 S C 1.918 176.524 174.600 0.009 0.000 0.985 108 S CA 0.938 59.143 58.200 0.008 0.000 0.921 108 S CB -0.011 63.197 63.200 0.014 0.000 0.772 108 S HN 0.320 nan 8.310 nan 0.000 0.529 109 G N 0.541 109.345 108.800 0.006 0.000 2.196 109 G HA2 -0.279 3.681 3.960 0.000 0.000 0.268 109 G HA3 -0.279 3.681 3.960 0.000 0.000 0.268 109 G C 0.152 175.058 174.900 0.010 0.000 0.975 109 G CA 0.411 45.515 45.100 0.006 0.000 0.648 109 G HN 0.791 nan 8.290 nan 0.000 0.538 110 V N 2.045 121.968 119.914 0.015 0.000 2.530 110 V HA 0.402 4.522 4.120 0.000 0.000 0.282 110 V C -1.492 174.611 176.094 0.016 0.000 1.048 110 V CA -1.405 60.907 62.300 0.021 0.000 0.997 110 V CB 1.330 33.172 31.823 0.032 0.000 0.987 110 V HN 0.096 nan 8.190 nan 0.000 0.477 111 P HA 0.189 nan 4.420 nan 0.000 0.267 111 P C -0.814 176.493 177.300 0.010 0.000 1.205 111 P CA 0.079 63.187 63.100 0.012 0.000 0.765 111 P CB 0.584 32.291 31.700 0.011 0.000 0.828 112 V N 3.202 123.125 119.914 0.014 0.000 2.448 112 V HA 0.596 4.716 4.120 0.000 0.000 0.295 112 V C 0.222 176.339 176.094 0.037 0.000 1.025 112 V CA -0.890 61.419 62.300 0.016 0.000 0.859 112 V CB 1.549 33.385 31.823 0.021 0.000 0.988 112 V HN 0.589 nan 8.190 nan 0.000 0.431 113 A N 4.568 127.403 122.820 0.024 0.000 2.276 113 A HA 0.657 4.977 4.320 0.000 0.000 0.300 113 A C -0.687 176.938 177.584 0.067 0.000 1.235 113 A CA -0.289 51.773 52.037 0.040 0.000 0.867 113 A CB 0.091 19.091 19.000 0.000 0.000 1.137 113 A HN 0.785 nan 8.150 nan 0.000 0.527 114 F N 3.808 123.736 119.950 -0.036 0.000 2.515 114 F HA 0.481 5.008 4.527 0.000 0.000 0.353 114 F C 1.032 176.812 175.800 -0.034 0.000 1.213 114 F CA -0.370 57.608 58.000 -0.036 0.000 1.194 114 F CB 0.366 39.347 39.000 -0.031 0.000 1.488 114 F HN 0.503 nan 8.300 nan 0.000 0.619 115 G N 5.246 113.845 108.800 -0.334 0.000 4.198 115 G HA2 0.443 4.403 3.960 0.000 0.000 0.282 115 G HA3 0.443 4.403 3.960 0.000 0.000 0.282 115 G C -1.146 173.489 174.900 -0.442 0.000 1.262 115 G CA -0.289 44.635 45.100 -0.294 0.000 1.473 115 G HN 0.357 nan 8.290 nan 0.000 0.624 116 V N 1.619 121.045 119.914 -0.815 0.000 2.378 116 V HA 0.371 4.491 4.120 0.000 0.000 0.288 116 V C 0.371 176.262 176.094 -0.339 0.000 1.016 116 V CA -0.975 60.936 62.300 -0.649 0.000 0.840 116 V CB 1.493 32.775 31.823 -0.901 0.000 0.994 116 V HN 0.280 nan 8.190 nan 0.000 0.431 117 L N 4.692 125.822 121.223 -0.155 0.000 2.416 117 L HA 0.399 4.739 4.340 0.000 0.000 0.272 117 L C 0.509 177.395 176.870 0.026 0.000 1.161 117 L CA 0.252 55.072 54.840 -0.033 0.000 0.845 117 L CB 1.030 43.081 42.059 -0.013 0.000 1.119 117 L HN 0.832 nan 8.230 nan 0.000 0.464 118 T N -1.392 113.227 114.554 0.108 0.000 3.226 118 T HA 0.363 4.713 4.350 0.000 0.000 0.378 118 T C -0.048 174.799 174.700 0.245 0.000 1.380 118 T CA -0.843 61.389 62.100 0.221 0.000 1.396 118 T CB 0.654 69.655 68.868 0.222 0.000 1.044 118 T HN 0.668 nan 8.240 nan 0.000 0.586 119 T N -0.742 113.923 114.554 0.184 0.000 2.919 119 T HA 0.576 4.926 4.350 0.000 0.000 0.282 119 T C 0.554 175.220 174.700 -0.055 0.000 1.020 119 T CA -0.848 61.289 62.100 0.061 0.000 0.994 119 T CB 1.863 70.750 68.868 0.033 0.000 1.180 119 T HN 0.150 nan 8.240 nan 0.000 0.566 120 E N 0.272 120.413 120.200 -0.098 0.000 2.307 120 E HA 0.177 4.527 4.350 0.000 0.000 0.195 120 E C 0.803 177.333 176.600 -0.117 0.000 0.975 120 E CA 0.353 56.649 56.400 -0.174 0.000 0.878 120 E CB 0.357 29.974 29.700 -0.138 0.000 0.845 120 E HN 0.770 nan 8.360 nan 0.000 0.488 121 S N -0.672 114.989 115.700 -0.064 0.000 2.618 121 S HA 0.382 4.852 4.470 0.000 0.000 0.277 121 S C 0.737 175.323 174.600 -0.023 0.000 1.138 121 S CA -0.708 57.465 58.200 -0.045 0.000 0.844 121 S CB 0.990 64.168 63.200 -0.037 0.000 1.127 121 S HN -0.147 nan 8.310 nan 0.000 0.474 122 I N 1.129 121.686 120.570 -0.022 0.000 2.286 122 I HA -0.054 4.116 4.170 0.000 0.000 0.248 122 I C 2.639 178.760 176.117 0.006 0.000 1.115 122 I CA 1.699 62.993 61.300 -0.010 0.000 1.392 122 I CB -0.913 37.067 38.000 -0.033 0.000 1.065 122 I HN 0.952 nan 8.210 nan 0.000 0.418 123 E N 1.290 121.488 120.200 -0.003 0.000 2.065 123 E HA -0.303 4.047 4.350 0.000 0.000 0.201 123 E C 2.156 178.765 176.600 0.015 0.000 1.016 123 E CA 1.989 58.393 56.400 0.006 0.000 0.818 123 E CB -0.327 29.371 29.700 -0.003 0.000 0.749 123 E HN 0.579 nan 8.360 nan 0.000 0.453 124 Q N -0.449 119.356 119.800 0.008 0.000 2.084 124 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 124 Q C 2.275 178.289 176.000 0.023 0.000 0.978 124 Q CA 1.363 57.173 55.803 0.012 0.000 0.844 124 Q CB -0.258 28.483 28.738 0.005 0.000 0.898 124 Q HN 0.452 nan 8.270 nan 0.000 0.426 125 A N 1.321 124.157 122.820 0.028 0.000 1.883 125 A HA -0.191 4.129 4.320 0.000 0.000 0.217 125 A C 2.019 179.633 177.584 0.049 0.000 1.186 125 A CA 1.268 53.328 52.037 0.038 0.000 0.624 125 A CB -0.629 18.398 19.000 0.044 0.000 0.822 125 A HN 0.295 nan 8.150 nan 0.000 0.444 126 I N -0.036 120.571 120.570 0.063 0.000 2.335 126 I HA -0.235 3.935 4.170 0.000 0.000 0.251 126 I C 2.170 178.316 176.117 0.048 0.000 1.129 126 I CA 1.577 62.923 61.300 0.077 0.000 1.402 126 I CB -1.586 36.469 38.000 0.091 0.000 1.069 126 I HN 0.478 nan 8.210 nan 0.000 0.424 127 E N 0.819 121.040 120.200 0.035 0.000 2.204 127 E HA -0.166 4.184 4.350 0.000 0.000 0.195 127 E C 1.948 178.560 176.600 0.021 0.000 0.990 127 E CA 0.866 57.281 56.400 0.025 0.000 0.821 127 E CB -0.003 29.709 29.700 0.020 0.000 0.750 127 E HN 0.475 nan 8.360 nan 0.000 0.477 128 R N -0.536 119.977 120.500 0.021 0.000 2.362 128 R HA 0.223 4.563 4.340 0.000 0.000 0.227 128 R C 0.762 177.067 176.300 0.008 0.000 0.905 128 R CA 0.204 56.313 56.100 0.014 0.000 1.067 128 R CB 0.864 31.173 30.300 0.016 0.000 1.078 128 R HN -0.070 nan 8.270 nan 0.000 0.516 129 A N 0.527 123.356 122.820 0.014 0.000 2.708 129 A HA 0.454 4.774 4.320 0.000 0.000 0.293 129 A C 0.740 178.324 177.584 -0.000 0.000 1.303 129 A CA 0.172 52.212 52.037 0.006 0.000 0.949 129 A CB 0.102 19.114 19.000 0.019 0.000 1.121 129 A HN 0.289 nan 8.150 nan 0.000 0.542 130 G N -0.651 108.150 108.800 0.001 0.000 2.245 130 G HA2 -0.013 3.947 3.960 0.000 0.000 0.130 130 G HA3 -0.013 3.947 3.960 0.000 0.000 0.130 130 G C 0.250 175.152 174.900 0.004 0.000 1.040 130 G CA 0.585 45.683 45.100 -0.002 0.000 0.713 130 G HN 1.394 nan 8.290 nan 0.000 0.488 131 T N -3.244 111.315 114.554 0.009 0.000 2.442 131 T HA 0.507 4.857 4.350 0.000 0.000 0.196 131 T C 1.558 176.264 174.700 0.010 0.000 0.744 131 T CA 0.667 62.774 62.100 0.011 0.000 1.320 131 T CB 0.403 69.282 68.868 0.018 0.000 1.899 131 T HN 0.056 nan 8.240 nan 0.000 0.464 132 K N 1.397 121.804 120.400 0.012 0.000 2.059 132 K HA -0.028 4.292 4.320 0.000 0.000 0.212 132 K C 1.823 178.429 176.600 0.009 0.000 1.050 132 K CA 1.772 58.064 56.287 0.010 0.000 0.927 132 K CB -0.587 31.919 32.500 0.010 0.000 0.714 132 K HN 0.597 nan 8.250 nan 0.000 0.447 133 A N 1.122 123.948 122.820 0.010 0.000 2.797 133 A HA 0.419 4.739 4.320 0.000 0.000 0.287 133 A C 0.660 178.249 177.584 0.008 0.000 1.369 133 A CA 0.331 52.374 52.037 0.010 0.000 0.968 133 A CB -0.704 18.303 19.000 0.012 0.000 1.069 133 A HN 0.433 nan 8.150 nan 0.000 0.571 134 G N 0.381 109.185 108.800 0.006 0.000 2.601 134 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 134 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 134 G C -0.246 174.654 174.900 0.000 0.000 1.294 134 G CA 0.009 45.111 45.100 0.003 0.000 0.912 134 G HN 0.794 nan 8.290 nan 0.000 0.574 135 N N 0.454 119.151 118.700 -0.005 0.000 2.617 135 N HA 0.265 5.005 4.740 0.000 0.000 0.263 135 N C 1.143 176.643 175.510 -0.016 0.000 1.074 135 N CA -0.493 52.551 53.050 -0.011 0.000 0.841 135 N CB 1.109 39.587 38.487 -0.014 0.000 1.221 135 N HN 0.561 nan 8.380 nan 0.000 0.529 136 K N 1.050 121.439 120.400 -0.018 0.000 2.362 136 K HA -0.099 4.221 4.320 0.000 0.000 0.202 136 K C 1.464 178.038 176.600 -0.043 0.000 1.045 136 K CA 1.107 57.379 56.287 -0.025 0.000 0.936 136 K CB 0.097 32.579 32.500 -0.029 0.000 0.747 136 K HN 0.603 nan 8.250 nan 0.000 0.467 137 G N 1.114 109.885 108.800 -0.048 0.000 2.484 137 G HA2 -0.259 3.701 3.960 0.000 0.000 0.215 137 G HA3 -0.259 3.701 3.960 0.000 0.000 0.215 137 G C 1.609 176.479 174.900 -0.050 0.000 1.219 137 G CA 1.015 46.078 45.100 -0.061 0.000 0.791 137 G HN 0.358 nan 8.290 nan 0.000 0.550 138 A N 0.528 123.327 122.820 -0.036 0.000 1.940 138 A HA -0.069 4.251 4.320 0.000 0.000 0.219 138 A C 2.179 179.750 177.584 -0.022 0.000 1.176 138 A CA 2.146 54.167 52.037 -0.028 0.000 0.631 138 A CB -0.475 18.513 19.000 -0.020 0.000 0.814 138 A HN 0.546 nan 8.150 nan 0.000 0.446 139 E N -0.132 120.057 120.200 -0.018 0.000 2.072 139 E HA -0.095 4.255 4.350 0.000 0.000 0.191 139 E C 2.114 178.708 176.600 -0.010 0.000 0.985 139 E CA 0.977 57.371 56.400 -0.010 0.000 0.801 139 E CB -0.259 29.439 29.700 -0.003 0.000 0.750 139 E HN 0.527 nan 8.360 nan 0.000 0.452 140 A N 1.282 124.090 122.820 -0.020 0.000 1.898 140 A HA -0.064 4.256 4.320 0.000 0.000 0.216 140 A C 2.408 179.978 177.584 -0.024 0.000 1.181 140 A CA 1.692 53.716 52.037 -0.021 0.000 0.620 140 A CB -0.751 18.220 19.000 -0.050 0.000 0.819 140 A HN 0.419 nan 8.150 nan 0.000 0.442 141 A N -0.614 122.185 122.820 -0.033 0.000 1.908 141 A HA -0.045 4.275 4.320 0.000 0.000 0.218 141 A C 2.025 179.598 177.584 -0.019 0.000 1.181 141 A CA 1.786 53.804 52.037 -0.032 0.000 0.627 141 A CB -0.521 18.457 19.000 -0.037 0.000 0.818 141 A HN 0.393 nan 8.150 nan 0.000 0.445 142 L N 0.332 121.547 121.223 -0.013 0.000 2.027 142 L HA -0.117 4.223 4.340 0.000 0.000 0.206 142 L C 2.990 179.858 176.870 -0.002 0.000 1.074 142 L CA 2.553 57.389 54.840 -0.007 0.000 0.745 142 L CB -1.384 40.672 42.059 -0.005 0.000 0.898 142 L HN 0.654 nan 8.230 nan 0.000 0.433 143 T N -3.455 111.099 114.554 0.000 0.000 2.881 143 T HA -0.129 4.221 4.350 0.000 0.000 0.270 143 T C 1.899 176.602 174.700 0.005 0.000 1.068 143 T CA 0.960 63.063 62.100 0.006 0.000 1.131 143 T CB -0.502 68.374 68.868 0.014 0.000 0.871 143 T HN 0.241 nan 8.240 nan 0.000 0.479 144 A N 2.252 125.072 122.820 -0.000 0.000 1.835 144 A HA 0.121 4.441 4.320 0.000 0.000 0.215 144 A C 2.429 180.013 177.584 0.001 0.000 1.199 144 A CA 1.520 53.556 52.037 -0.001 0.000 0.615 144 A CB -1.040 17.953 19.000 -0.012 0.000 0.838 144 A HN 0.512 nan 8.150 nan 0.000 0.444 145 L N -0.792 120.431 121.223 -0.001 0.000 1.971 145 L HA -0.281 4.059 4.340 0.000 0.000 0.215 145 L C 2.732 179.604 176.870 0.003 0.000 1.072 145 L CA 2.167 57.009 54.840 0.002 0.000 0.758 145 L CB -0.759 41.300 42.059 0.000 0.000 0.889 145 L HN 0.624 nan 8.230 nan 0.000 0.433 146 E N -0.217 119.985 120.200 0.003 0.000 2.097 146 E HA -0.285 4.065 4.350 0.000 0.000 0.196 146 E C 2.356 178.959 176.600 0.004 0.000 1.000 146 E CA 1.467 57.869 56.400 0.003 0.000 0.804 146 E CB 0.051 29.752 29.700 0.003 0.000 0.740 146 E HN 0.292 nan 8.360 nan 0.000 0.454 147 M N 0.415 120.018 119.600 0.005 0.000 2.080 147 M HA -0.171 4.309 4.480 0.000 0.000 0.260 147 M C 2.349 178.653 176.300 0.006 0.000 1.068 147 M CA 1.273 56.576 55.300 0.006 0.000 1.109 147 M CB -0.879 31.725 32.600 0.007 0.000 1.342 147 M HN 0.257 nan 8.290 nan 0.000 0.405 148 I N 0.628 121.203 120.570 0.008 0.000 2.113 148 I HA -0.404 3.766 4.170 0.000 0.000 0.242 148 I C 2.002 178.123 176.117 0.007 0.000 1.064 148 I CA 1.529 62.834 61.300 0.009 0.000 1.320 148 I CB -0.701 37.306 38.000 0.011 0.000 1.028 148 I HN 0.338 nan 8.210 nan 0.000 0.406 149 N N 0.359 119.063 118.700 0.006 0.000 2.142 149 N HA -0.109 4.631 4.740 0.000 0.000 0.186 149 N C 1.845 177.357 175.510 0.003 0.000 1.023 149 N CA 1.029 54.082 53.050 0.004 0.000 0.852 149 N CB -0.628 37.861 38.487 0.003 0.000 0.998 149 N HN 0.161 nan 8.380 nan 0.000 0.424 150 V N 1.474 121.390 119.914 0.003 0.000 2.332 150 V HA -0.194 3.926 4.120 0.000 0.000 0.248 150 V C 2.305 178.400 176.094 0.002 0.000 1.055 150 V CA 1.306 63.607 62.300 0.002 0.000 1.038 150 V CB -0.521 31.303 31.823 0.002 0.000 0.651 150 V HN 0.239 nan 8.190 nan 0.000 0.450 151 L N -0.366 120.859 121.223 0.003 0.000 2.007 151 L HA -0.172 4.168 4.340 0.000 0.000 0.205 151 L C 2.590 179.462 176.870 0.003 0.000 1.073 151 L CA 1.981 56.823 54.840 0.003 0.000 0.744 151 L CB -0.704 41.358 42.059 0.005 0.000 0.898 151 L HN 0.254 nan 8.230 nan 0.000 0.435 152 K N 0.722 121.124 120.400 0.003 0.000 2.207 152 K HA -0.239 4.081 4.320 0.000 0.000 0.208 152 K C 1.410 178.011 176.600 0.002 0.000 1.046 152 K CA 1.585 57.873 56.287 0.003 0.000 0.929 152 K CB -0.133 32.368 32.500 0.003 0.000 0.720 152 K HN 0.330 nan 8.250 nan 0.000 0.463 153 A N 1.101 123.922 122.820 0.001 0.000 2.324 153 A HA 0.242 4.562 4.320 0.000 0.000 0.240 153 A C 0.151 177.735 177.584 0.000 0.000 1.347 153 A CA -0.014 52.023 52.037 0.001 0.000 1.036 153 A CB -0.765 18.235 19.000 0.001 0.000 0.917 153 A HN 0.382 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