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_I 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 2.498 2 N HA 0.793 5.534 4.740 0.001 0.000 0.287 2 N C -1.340 174.170 175.510 -0.001 0.000 1.097 2 N CA -0.671 52.379 53.050 -0.001 0.000 0.973 2 N CB 1.555 40.041 38.487 -0.001 0.000 1.153 2 N HN 0.639 nan 8.380 nan 0.000 0.472 3 I N 1.177 121.747 120.570 -0.001 0.000 2.730 3 I HA 0.359 4.530 4.170 0.001 0.000 0.298 3 I C -0.658 175.458 176.117 -0.000 0.000 1.089 3 I CA -1.017 60.283 61.300 -0.001 0.000 1.041 3 I CB 2.158 40.157 38.000 -0.000 0.000 1.235 3 I HN 0.519 nan 8.210 nan 0.000 0.423 4 I N 5.434 126.004 120.570 -0.000 0.000 2.390 4 I HA 0.332 4.503 4.170 0.001 0.000 0.283 4 I C -0.583 175.534 176.117 0.000 0.000 1.016 4 I CA -0.666 60.634 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 0.370 nan 8.210 nan 0.000 0.458 5 K N 5.626 126.027 120.400 0.000 0.000 2.274 5 K HA 0.754 5.075 4.320 0.001 0.000 0.262 5 K C -0.444 176.157 176.600 0.001 0.000 0.961 5 K CA -0.509 55.779 56.287 0.001 0.000 0.833 5 K CB 2.766 35.266 32.500 0.001 0.000 1.102 5 K HN 0.624 nan 8.250 nan 0.000 0.436 6 A N 2.854 125.675 122.820 0.001 0.000 2.256 6 A HA 0.354 4.675 4.320 0.001 0.000 0.318 6 A C -0.366 177.219 177.584 0.002 0.000 1.103 6 A CA -0.684 51.354 52.037 0.002 0.000 0.860 6 A CB 0.665 19.666 19.000 0.002 0.000 1.182 6 A HN 0.871 nan 8.150 nan 0.000 0.501 7 N N -0.746 117.955 118.700 0.002 0.000 2.362 7 N HA 0.369 5.110 4.740 0.001 0.000 0.299 7 N C 0.620 176.131 175.510 0.002 0.000 1.170 7 N CA -0.078 52.973 53.050 0.001 0.000 0.825 7 N CB 1.986 40.474 38.487 0.001 0.000 1.299 7 N HN 0.473 nan 8.380 nan 0.000 0.502 8 V N -0.664 119.250 119.914 0.001 0.000 3.235 8 V HA 0.357 4.477 4.120 0.001 0.000 0.259 8 V C 0.916 177.011 176.094 0.001 0.000 1.133 8 V CA 0.209 62.509 62.300 0.001 0.000 1.128 8 V CB -0.758 31.065 31.823 -0.000 0.000 0.757 8 V HN 0.590 nan 8.190 nan 0.000 0.469 9 A N 0.738 123.558 122.820 0.001 0.000 2.454 9 A HA 0.773 5.094 4.320 0.001 0.000 0.260 9 A C 0.408 177.994 177.584 0.003 0.000 1.106 9 A CA 0.501 52.539 52.037 0.002 0.000 0.780 9 A CB -0.036 18.965 19.000 0.001 0.000 1.044 9 A HN 1.717 nan 8.150 nan 0.000 0.498 10 A N 4.775 127.597 122.820 0.004 0.000 2.913 10 A HA 0.581 4.902 4.320 0.001 0.000 0.284 10 A C -2.103 175.485 177.584 0.007 0.000 1.273 10 A CA -0.504 51.536 52.037 0.005 0.000 0.899 10 A CB 0.619 19.623 19.000 0.006 0.000 1.444 10 A HN 0.512 nan 8.150 nan 0.000 0.586 11 P HA -0.044 nan 4.420 nan 0.000 0.218 11 P C 0.278 177.583 177.300 0.007 0.000 1.152 11 P CA 1.098 64.202 63.100 0.006 0.000 0.826 11 P CB 0.263 31.966 31.700 0.004 0.000 0.790 12 D N 0.036 120.440 120.400 0.006 0.000 2.338 12 D HA 0.163 4.803 4.640 0.001 0.000 0.239 12 D C 0.853 177.158 176.300 0.008 0.000 1.095 12 D CA 0.250 54.253 54.000 0.005 0.000 0.888 12 D CB -0.177 40.624 40.800 0.002 0.000 0.899 12 D HN 0.171 nan 8.370 nan 0.000 0.525 13 A N 0.274 123.102 122.820 0.014 0.000 2.286 13 A HA 0.731 5.052 4.320 0.001 0.000 0.286 13 A C 0.589 178.195 177.584 0.035 0.000 1.097 13 A CA -0.478 51.572 52.037 0.022 0.000 0.821 13 A CB 0.609 19.623 19.000 0.024 0.000 1.076 13 A HN 0.197 nan 8.150 nan 0.000 0.490 14 R N 0.785 121.319 120.500 0.056 0.000 2.409 14 R HA 0.636 4.976 4.340 0.001 0.000 0.313 14 R C -1.283 175.135 176.300 0.197 0.000 0.953 14 R CA -0.428 55.735 56.100 0.105 0.000 0.849 14 R CB 0.793 31.128 30.300 0.058 0.000 1.171 14 R HN 0.957 nan 8.270 nan 0.000 0.458 15 V N 1.212 121.225 119.914 0.166 0.000 2.628 15 V HA 0.876 4.997 4.120 0.001 0.000 0.306 15 V C 0.162 176.230 176.094 -0.043 0.000 1.045 15 V CA -0.954 61.396 62.300 0.082 0.000 0.905 15 V CB 1.930 33.760 31.823 0.013 0.000 0.997 15 V HN 1.120 nan 8.190 nan 0.000 0.436 16 A N 5.402 128.064 122.820 -0.263 0.000 2.318 16 A HA 0.873 5.193 4.320 0.001 0.000 0.324 16 A C -0.752 176.651 177.584 -0.301 0.000 1.170 16 A CA -0.504 51.235 52.037 -0.498 0.000 0.810 16 A CB 0.611 18.976 19.000 -1.058 0.000 1.198 16 A HN 0.761 nan 8.150 nan 0.000 0.484 17 I N 2.445 122.856 120.570 -0.265 0.000 2.354 17 I HA 0.345 4.515 4.170 0.001 0.000 0.292 17 I C 0.189 176.139 176.117 -0.278 0.000 0.989 17 I CA -0.321 60.833 61.300 -0.243 0.000 1.188 17 I CB 2.176 40.037 38.000 -0.231 0.000 1.342 17 I HN 0.715 nan 8.210 nan 0.000 0.457 18 T N 5.025 119.429 114.554 -0.250 0.000 2.758 18 T HA 0.654 5.005 4.350 0.001 0.000 0.285 18 T C -0.369 174.167 174.700 -0.272 0.000 0.981 18 T CA -0.580 61.376 62.100 -0.241 0.000 0.965 18 T CB 1.250 70.018 68.868 -0.166 0.000 0.927 18 T HN 0.291 nan 8.240 nan 0.000 0.448 19 I N 2.362 122.708 120.570 -0.373 0.000 2.530 19 I HA 0.574 4.745 4.170 0.001 0.000 0.297 19 I C 0.352 176.388 176.117 -0.135 0.000 1.011 19 I CA -1.366 59.704 61.300 -0.384 0.000 1.107 19 I CB 1.955 39.456 38.000 -0.833 0.000 1.285 19 I HN 0.867 nan 8.210 nan 0.000 0.436 20 A N 6.070 128.884 122.820 -0.010 0.000 2.328 20 A HA 0.339 4.660 4.320 0.001 0.000 0.284 20 A C 1.168 178.940 177.584 0.314 0.000 1.160 20 A CA -0.550 51.579 52.037 0.152 0.000 0.818 20 A CB 0.386 19.459 19.000 0.121 0.000 1.087 20 A HN 0.928 nan 8.150 nan 0.000 0.504 21 R N 2.446 123.202 120.500 0.428 0.000 2.153 21 R HA 0.013 4.354 4.340 0.001 0.000 0.218 21 R C 0.161 176.682 176.300 0.368 0.000 1.072 21 R CA 0.220 56.588 56.100 0.447 0.000 0.990 21 R CB -0.196 30.267 30.300 0.271 0.000 0.889 21 R HN 0.464 nan 8.270 nan 0.000 0.452 22 F N 3.864 123.905 119.950 0.151 0.000 2.602 22 F HA 0.023 4.551 4.527 0.001 0.000 0.385 22 F C 0.080 175.957 175.800 0.129 0.000 1.063 22 F CA 0.142 58.214 58.000 0.120 0.000 1.233 22 F CB -0.150 38.916 39.000 0.110 0.000 1.067 22 F HN 0.316 nan 8.300 nan 0.000 0.564 23 N N 2.521 121.569 118.700 0.581 0.000 2.882 23 N HA -0.272 4.469 4.740 0.001 0.000 0.249 23 N C 1.414 177.082 175.510 0.263 0.000 1.079 23 N CA 1.189 54.397 53.050 0.263 0.000 0.800 23 N CB -1.347 37.148 38.487 0.012 0.000 1.124 23 N HN 0.850 nan 8.380 nan 0.000 0.557 24 Q N -0.697 119.282 119.800 0.298 0.000 2.248 24 Q HA -0.160 4.181 4.340 0.001 0.000 0.208 24 Q C 1.782 177.918 176.000 0.227 0.000 0.984 24 Q CA 1.547 57.514 55.803 0.273 0.000 0.875 24 Q CB -0.539 28.350 28.738 0.250 0.000 0.910 24 Q HN 0.476 nan 8.270 nan 0.000 0.433 25 F N 0.873 120.888 119.950 0.108 0.000 2.184 25 F HA -0.209 4.319 4.527 0.001 0.000 0.301 25 F C 1.576 177.415 175.800 0.065 0.000 1.076 25 F CA 1.663 59.709 58.000 0.076 0.000 1.295 25 F CB 0.046 39.086 39.000 0.065 0.000 1.026 25 F HN 0.114 nan 8.300 nan 0.000 0.494 26 I N -0.652 120.081 120.570 0.272 0.000 2.729 26 I HA -0.173 3.998 4.170 0.001 0.000 0.256 26 I C 1.875 178.030 176.117 0.063 0.000 1.115 26 I CA 0.392 61.784 61.300 0.152 0.000 1.446 26 I CB -0.456 37.646 38.000 0.171 0.000 1.176 26 I HN -0.037 nan 8.210 nan 0.000 0.446 27 N N 1.160 119.915 118.700 0.092 0.000 2.258 27 N HA -0.207 4.534 4.740 0.001 0.000 0.187 27 N C 1.270 176.814 175.510 0.057 0.000 1.012 27 N CA 1.314 54.400 53.050 0.061 0.000 0.870 27 N CB -0.455 38.095 38.487 0.104 0.000 0.977 27 N HN 0.330 nan 8.380 nan 0.000 0.434 28 D N 0.061 120.514 120.400 0.089 0.000 2.092 28 D HA -0.102 4.538 4.640 0.001 0.000 0.193 28 D C 1.887 178.189 176.300 0.004 0.000 0.994 28 D CA 0.914 54.962 54.000 0.079 0.000 0.828 28 D CB -0.397 40.421 40.800 0.030 0.000 0.963 28 D HN 0.108 nan 8.370 nan 0.000 0.450 29 S N -0.367 115.309 115.700 -0.040 0.000 2.383 29 S HA -0.108 4.363 4.470 0.001 0.000 0.227 29 S C 1.914 176.495 174.600 -0.033 0.000 1.026 29 S CA 0.279 58.452 58.200 -0.045 0.000 0.981 29 S CB -0.230 62.934 63.200 -0.059 0.000 0.818 29 S HN 0.035 nan 8.310 nan 0.000 0.472 30 L N 1.354 122.558 121.223 -0.031 0.000 2.013 30 L HA -0.072 4.269 4.340 0.001 0.000 0.212 30 L C 2.221 179.052 176.870 -0.064 0.000 1.073 30 L CA 1.508 56.320 54.840 -0.047 0.000 0.753 30 L CB -1.083 40.943 42.059 -0.055 0.000 0.890 30 L HN 0.365 nan 8.230 nan 0.000 0.432 31 L N -0.430 120.753 121.223 -0.067 0.000 1.948 31 L HA -0.221 4.120 4.340 0.001 0.000 0.212 31 L C 2.209 179.049 176.870 -0.051 0.000 1.074 31 L CA 1.913 56.702 54.840 -0.084 0.000 0.753 31 L CB -1.273 40.736 42.059 -0.082 0.000 0.888 31 L HN 0.308 nan 8.230 nan 0.000 0.432 32 D N -0.189 120.195 120.400 -0.026 0.000 2.242 32 D HA -0.247 4.394 4.640 0.001 0.000 0.190 32 D C 2.041 178.326 176.300 -0.025 0.000 1.012 32 D CA 1.683 55.672 54.000 -0.018 0.000 0.875 32 D CB -0.842 39.948 40.800 -0.016 0.000 0.922 32 D HN 0.569 nan 8.370 nan 0.000 0.448 33 G N 0.622 109.405 108.800 -0.030 0.000 2.459 33 G HA2 -0.184 3.776 3.960 0.001 0.000 0.217 33 G HA3 -0.184 3.776 3.960 0.001 0.000 0.217 33 G C 1.751 176.632 174.900 -0.032 0.000 1.183 33 G CA 1.907 46.990 45.100 -0.028 0.000 0.776 33 G HN 0.470 nan 8.290 nan 0.000 0.552 34 A N 0.175 122.968 122.820 -0.045 0.000 1.865 34 A HA 0.009 4.330 4.320 0.001 0.000 0.217 34 A C 2.659 180.217 177.584 -0.043 0.000 1.191 34 A CA 2.432 54.438 52.037 -0.051 0.000 0.623 34 A CB -0.904 18.051 19.000 -0.076 0.000 0.826 34 A HN 0.400 nan 8.150 nan 0.000 0.444 35 V N 0.781 120.669 119.914 -0.045 0.000 2.231 35 V HA -0.360 3.761 4.120 0.001 0.000 0.248 35 V C 2.333 178.415 176.094 -0.020 0.000 1.054 35 V CA 2.748 65.028 62.300 -0.032 0.000 1.015 35 V CB -1.282 30.526 31.823 -0.025 0.000 0.638 35 V HN 0.784 nan 8.190 nan 0.000 0.444 36 D N 0.412 120.801 120.400 -0.017 0.000 2.106 36 D HA -0.230 4.411 4.640 0.001 0.000 0.191 36 D C 2.073 178.365 176.300 -0.012 0.000 0.997 36 D CA 1.932 55.925 54.000 -0.012 0.000 0.834 36 D CB -0.285 40.509 40.800 -0.011 0.000 0.956 36 D HN 0.410 nan 8.370 nan 0.000 0.448 37 A N 0.402 123.213 122.820 -0.016 0.000 1.859 37 A HA -0.236 4.085 4.320 0.001 0.000 0.218 37 A C 2.464 180.041 177.584 -0.012 0.000 1.209 37 A CA 2.008 54.036 52.037 -0.014 0.000 0.639 37 A CB -1.327 17.662 19.000 -0.018 0.000 0.835 37 A HN 0.431 nan 8.150 nan 0.000 0.450 38 L N -0.674 120.540 121.223 -0.015 0.000 1.976 38 L HA -0.292 4.049 4.340 0.001 0.000 0.223 38 L C 3.142 180.009 176.870 -0.006 0.000 1.081 38 L CA 2.551 57.383 54.840 -0.012 0.000 0.784 38 L CB -1.178 40.871 42.059 -0.017 0.000 0.896 38 L HN 0.780 nan 8.230 nan 0.000 0.438 39 T N -2.087 112.464 114.554 -0.005 0.000 2.612 39 T HA -0.271 4.080 4.350 0.001 0.000 0.259 39 T C 1.948 176.647 174.700 -0.001 0.000 1.065 39 T CA 1.218 63.317 62.100 -0.001 0.000 1.167 39 T CB -0.511 68.356 68.868 -0.000 0.000 0.863 39 T HN 0.253 nan 8.240 nan 0.000 0.407 40 R N 0.377 120.876 120.500 -0.002 0.000 2.091 40 R HA -0.068 4.273 4.340 0.001 0.000 0.238 40 R C 2.262 178.560 176.300 -0.002 0.000 1.136 40 R CA 1.678 57.776 56.100 -0.002 0.000 0.959 40 R CB -0.277 30.022 30.300 -0.003 0.000 0.856 40 R HN 0.452 nan 8.270 nan 0.000 0.437 41 I N -0.622 119.946 120.570 -0.003 0.000 2.512 41 I HA 0.055 4.226 4.170 0.001 0.000 0.247 41 I C 2.255 178.371 176.117 -0.001 0.000 1.094 41 I CA 1.331 62.630 61.300 -0.002 0.000 1.427 41 I CB -1.258 36.740 38.000 -0.004 0.000 1.149 41 I HN 0.353 nan 8.210 nan 0.000 0.438 42 G N -0.361 108.438 108.800 -0.002 0.000 2.920 42 G HA2 -0.076 3.885 3.960 0.001 0.000 0.208 42 G HA3 -0.076 3.885 3.960 0.001 0.000 0.208 42 G C 0.808 175.708 174.900 0.001 0.000 1.159 42 G CA 0.121 45.221 45.100 -0.000 0.000 0.784 42 G HN 0.373 nan 8.290 nan 0.000 0.535 43 Q N -1.522 118.279 119.800 0.001 0.000 2.481 43 Q HA -0.164 4.176 4.340 0.001 0.000 0.258 43 Q C 0.366 176.368 176.000 0.004 0.000 0.961 43 Q CA 0.379 56.184 55.803 0.003 0.000 1.121 43 Q CB -2.177 26.562 28.738 0.003 0.000 1.503 43 Q HN 0.278 nan 8.270 nan 0.000 0.544 44 V N 1.232 121.149 119.914 0.005 0.000 2.572 44 V HA 0.116 4.237 4.120 0.001 0.000 0.291 44 V C 0.867 176.966 176.094 0.009 0.000 1.039 44 V CA -0.184 62.121 62.300 0.008 0.000 1.055 44 V CB 1.268 33.096 31.823 0.009 0.000 0.969 44 V HN 0.028 nan 8.190 nan 0.000 0.482 45 K N 4.559 124.966 120.400 0.012 0.000 2.339 45 K HA 0.081 4.402 4.320 0.001 0.000 0.286 45 K C 0.955 177.564 176.600 0.016 0.000 1.050 45 K CA -0.145 56.149 56.287 0.012 0.000 0.956 45 K CB 0.735 33.241 32.500 0.011 0.000 0.990 45 K HN 0.848 nan 8.250 nan 0.000 0.475 46 D N 1.894 122.302 120.400 0.014 0.000 2.338 46 D HA -0.107 4.533 4.640 0.001 0.000 0.239 46 D C -0.015 176.299 176.300 0.023 0.000 1.095 46 D CA 0.187 54.197 54.000 0.017 0.000 0.888 46 D CB 0.013 40.821 40.800 0.013 0.000 0.899 46 D HN 0.563 nan 8.370 nan 0.000 0.525 47 D N -1.160 119.255 120.400 0.025 0.000 2.398 47 D HA 0.000 4.641 4.640 0.001 0.000 0.210 47 D C 0.993 177.318 176.300 0.041 0.000 1.094 47 D CA -0.351 53.667 54.000 0.031 0.000 0.839 47 D CB -0.024 40.790 40.800 0.023 0.000 0.963 47 D HN -0.125 nan 8.370 nan 0.000 0.506 48 N N 0.331 119.057 118.700 0.043 0.000 2.299 48 N HA 0.165 4.906 4.740 0.001 0.000 0.187 48 N C -0.111 175.455 175.510 0.094 0.000 1.099 48 N CA 0.061 53.149 53.050 0.063 0.000 0.867 48 N CB 1.131 39.645 38.487 0.045 0.000 0.974 48 N HN 0.334 nan 8.380 nan 0.000 0.477 49 I N 1.502 122.109 120.570 0.061 0.000 2.315 49 I HA 0.081 4.252 4.170 0.001 0.000 0.291 49 I C 0.368 176.510 176.117 0.041 0.000 1.006 49 I CA -0.244 61.080 61.300 0.038 0.000 1.265 49 I CB 1.201 39.206 38.000 0.008 0.000 1.387 49 I HN -0.108 nan 8.210 nan 0.000 0.475 50 T N 4.390 118.957 114.554 0.022 0.000 2.863 50 T HA 0.663 5.014 4.350 0.001 0.000 0.285 50 T C -0.775 173.862 174.700 -0.104 0.000 1.009 50 T CA -0.633 61.468 62.100 0.001 0.000 0.989 50 T CB 1.786 70.714 68.868 0.099 0.000 1.004 50 T HN 0.183 nan 8.240 nan 0.000 0.455 51 V N 4.206 124.073 119.914 -0.078 0.000 2.444 51 V HA 0.534 4.655 4.120 0.001 0.000 0.294 51 V C -0.480 175.530 176.094 -0.140 0.000 1.022 51 V CA -0.718 61.486 62.300 -0.159 0.000 0.850 51 V CB 1.747 33.483 31.823 -0.145 0.000 0.992 51 V HN 0.907 nan 8.190 nan 0.000 0.426 52 V N 4.386 124.170 119.914 -0.217 0.000 2.350 52 V HA 0.382 4.503 4.120 0.001 0.000 0.285 52 V C -0.836 175.173 176.094 -0.142 0.000 1.014 52 V CA -0.773 61.462 62.300 -0.108 0.000 0.831 52 V CB 1.291 33.063 31.823 -0.086 0.000 1.000 52 V HN 0.892 nan 8.190 nan 0.000 0.433 53 W N 5.123 126.416 121.300 -0.012 0.000 2.437 53 W HA 0.550 5.210 4.660 0.001 0.000 0.312 53 W C 0.255 176.779 176.519 0.008 0.000 1.242 53 W CA -0.503 56.842 57.345 0.000 0.000 1.340 53 W CB 1.176 30.640 29.460 0.008 0.000 1.327 53 W HN 0.532 nan 8.180 nan 0.000 0.476 54 V N 3.179 123.210 119.914 0.194 0.000 2.713 54 V HA 0.522 4.643 4.120 0.001 0.000 0.307 54 V C -1.460 174.751 176.094 0.196 0.000 1.052 54 V CA -2.343 60.049 62.300 0.153 0.000 0.967 54 V CB 1.595 33.468 31.823 0.083 0.000 1.019 54 V HN 0.301 nan 8.190 nan 0.000 0.459 55 P HA 0.038 nan 4.420 nan 0.000 0.210 55 P C 0.750 178.189 177.300 0.231 0.000 1.189 55 P CA 1.628 64.830 63.100 0.170 0.000 0.920 55 P CB -0.051 31.722 31.700 0.121 0.000 0.782 56 G N -1.883 107.057 108.800 0.233 0.000 2.491 56 G HA2 0.434 4.395 3.960 0.001 0.000 0.327 56 G HA3 0.434 4.395 3.960 0.001 0.000 0.327 56 G C 1.001 176.029 174.900 0.215 0.000 1.189 56 G CA 0.138 45.416 45.100 0.297 0.000 0.956 56 G HN 0.229 nan 8.290 nan 0.000 0.491 57 A N -0.289 122.641 122.820 0.183 0.000 2.066 57 A HA -0.022 4.299 4.320 0.001 0.000 0.218 57 A C 1.874 179.531 177.584 0.121 0.000 1.157 57 A CA 1.298 53.391 52.037 0.094 0.000 0.670 57 A CB -0.578 18.439 19.000 0.028 0.000 0.804 57 A HN 0.754 nan 8.150 nan 0.000 0.453 58 Y N 1.476 121.803 120.300 0.045 0.000 2.333 58 Y HA -0.164 4.387 4.550 0.001 0.000 0.290 58 Y C 1.915 177.837 175.900 0.036 0.000 1.144 58 Y CA 1.795 59.915 58.100 0.034 0.000 1.228 58 Y CB 0.116 38.608 38.460 0.054 0.000 0.985 58 Y HN 0.429 nan 8.280 nan 0.000 0.542 59 E N -0.050 120.176 120.200 0.043 0.000 2.299 59 E HA -0.101 4.250 4.350 0.001 0.000 0.193 59 E C 2.368 178.928 176.600 -0.067 0.000 0.998 59 E CA 0.504 56.882 56.400 -0.036 0.000 0.851 59 E CB -0.608 29.125 29.700 0.056 0.000 0.795 59 E HN 0.508 nan 8.360 nan 0.000 0.492 60 L N 1.044 122.239 121.223 -0.046 0.000 2.054 60 L HA -0.233 4.107 4.340 0.001 0.000 0.220 60 L C -0.451 176.376 176.870 -0.072 0.000 1.081 60 L CA 2.040 56.844 54.840 -0.059 0.000 0.780 60 L CB -1.985 40.038 42.059 -0.061 0.000 0.893 60 L HN 0.150 nan 8.230 nan 0.000 0.438 61 P HA -0.224 nan 4.420 nan 0.000 0.208 61 P C 1.996 179.251 177.300 -0.075 0.000 1.195 61 P CA 1.258 64.308 63.100 -0.084 0.000 0.927 61 P CB -0.052 31.575 31.700 -0.122 0.000 0.778 62 L N -1.054 120.113 121.223 -0.093 0.000 2.054 62 L HA -0.345 3.995 4.340 0.001 0.000 0.220 62 L C 2.220 179.068 176.870 -0.038 0.000 1.081 62 L CA 2.482 57.286 54.840 -0.061 0.000 0.780 62 L CB -1.147 40.875 42.059 -0.062 0.000 0.893 62 L HN -0.015 nan 8.230 nan 0.000 0.438 63 A N -0.583 122.213 122.820 -0.040 0.000 1.865 63 A HA -0.286 4.035 4.320 0.001 0.000 0.217 63 A C 2.314 179.872 177.584 -0.044 0.000 1.191 63 A CA 2.801 54.818 52.037 -0.033 0.000 0.623 63 A CB -1.145 17.834 19.000 -0.036 0.000 0.826 63 A HN 0.628 nan 8.150 nan 0.000 0.444 64 T N -1.924 112.597 114.554 -0.056 0.000 2.867 64 T HA -0.155 4.196 4.350 0.001 0.000 0.268 64 T C 1.729 176.411 174.700 -0.029 0.000 1.057 64 T CA 1.648 63.712 62.100 -0.060 0.000 1.136 64 T CB -0.345 68.486 68.868 -0.063 0.000 0.874 64 T HN 0.634 nan 8.240 nan 0.000 0.466 65 E N 1.382 121.568 120.200 -0.023 0.000 2.023 65 E HA -0.155 4.196 4.350 0.001 0.000 0.196 65 E C 2.532 179.136 176.600 0.008 0.000 1.003 65 E CA 1.279 57.673 56.400 -0.009 0.000 0.809 65 E CB -0.665 29.026 29.700 -0.016 0.000 0.755 65 E HN 0.631 nan 8.360 nan 0.000 0.449 66 A N 1.410 124.235 122.820 0.008 0.000 1.896 66 A HA -0.245 4.076 4.320 0.001 0.000 0.220 66 A C 2.307 179.926 177.584 0.058 0.000 1.206 66 A CA 1.979 54.032 52.037 0.027 0.000 0.647 66 A CB -1.035 17.979 19.000 0.023 0.000 0.828 66 A HN 0.393 nan 8.150 nan 0.000 0.455 67 L N -1.324 119.932 121.223 0.055 0.000 2.083 67 L HA -0.207 4.134 4.340 0.001 0.000 0.209 67 L C 3.072 180.056 176.870 0.190 0.000 1.083 67 L CA 1.168 56.085 54.840 0.128 0.000 0.752 67 L CB -0.638 41.385 42.059 -0.059 0.000 0.899 67 L HN 0.500 nan 8.230 nan 0.000 0.433 68 A N -0.288 122.588 122.820 0.092 0.000 1.898 68 A HA -0.114 4.207 4.320 0.001 0.000 0.214 68 A C 2.291 179.915 177.584 0.067 0.000 1.183 68 A CA 0.934 53.022 52.037 0.085 0.000 0.622 68 A CB -0.189 18.836 19.000 0.042 0.000 0.824 68 A HN 0.175 nan 8.150 nan 0.000 0.444 69 K N 0.439 120.868 120.400 0.048 0.000 2.147 69 K HA -0.125 4.196 4.320 0.001 0.000 0.205 69 K C 2.245 178.865 176.600 0.033 0.000 1.049 69 K CA 1.345 57.651 56.287 0.032 0.000 0.936 69 K CB -0.616 31.898 32.500 0.023 0.000 0.722 69 K HN 0.521 nan 8.250 nan 0.000 0.446 70 S N 0.097 115.830 115.700 0.054 0.000 2.400 70 S HA -0.155 4.316 4.470 0.001 0.000 0.232 70 S C 1.668 176.266 174.600 -0.003 0.000 1.025 70 S CA 2.027 60.249 58.200 0.037 0.000 0.993 70 S CB -0.398 62.852 63.200 0.083 0.000 0.808 70 S HN 0.548 nan 8.310 nan 0.000 0.478 71 G N 0.039 108.847 108.800 0.014 0.000 2.220 71 G HA2 -0.397 3.564 3.960 0.001 0.000 0.269 71 G HA3 -0.397 3.564 3.960 0.001 0.000 0.269 71 G C 1.038 175.886 174.900 -0.088 0.000 0.977 71 G CA 1.224 46.313 45.100 -0.017 0.000 0.634 71 G HN 1.159 nan 8.290 nan 0.000 0.539 72 K N -1.084 119.195 120.400 -0.202 0.000 2.362 72 K HA 0.371 4.692 4.320 0.001 0.000 0.200 72 K C 0.766 176.994 176.600 -0.620 0.000 1.046 72 K CA 1.545 57.544 56.287 -0.479 0.000 0.952 72 K CB -0.306 31.758 32.500 -0.726 0.000 0.753 72 K HN 0.752 nan 8.250 nan 0.000 0.466 73 Y N -0.633 119.662 120.300 -0.008 0.000 2.485 73 Y HA 0.328 4.878 4.550 0.001 0.000 0.345 73 Y C 0.612 176.507 175.900 -0.010 0.000 0.998 73 Y CA -1.526 56.568 58.100 -0.010 0.000 1.059 73 Y CB 2.238 40.690 38.460 -0.014 0.000 1.234 73 Y HN 0.022 nan 8.280 nan 0.000 0.461 74 D N 1.180 121.669 120.400 0.148 0.000 2.333 74 D HA 0.303 4.944 4.640 0.001 0.000 0.208 74 D C 0.046 176.386 176.300 0.067 0.000 0.984 74 D CA 0.771 54.817 54.000 0.076 0.000 0.873 74 D CB 0.570 41.400 40.800 0.051 0.000 0.935 74 D HN 0.534 nan 8.370 nan 0.000 0.521 75 A N -0.060 122.807 122.820 0.080 0.000 2.590 75 A HA 0.454 4.775 4.320 0.001 0.000 0.294 75 A C -1.545 176.037 177.584 -0.003 0.000 1.046 75 A CA -0.616 51.441 52.037 0.033 0.000 0.684 75 A CB 1.207 20.217 19.000 0.017 0.000 1.279 75 A HN -0.110 nan 8.150 nan 0.000 0.415 76 V N 1.267 121.160 119.914 -0.034 0.000 2.487 76 V HA 0.551 4.671 4.120 0.001 0.000 0.298 76 V C -0.305 175.742 176.094 -0.079 0.000 1.028 76 V CA -0.660 61.585 62.300 -0.092 0.000 0.860 76 V CB 1.633 33.394 31.823 -0.103 0.000 0.991 76 V HN 0.773 nan 8.190 nan 0.000 0.427 77 V N 4.038 123.888 119.914 -0.106 0.000 2.383 77 V HA 0.672 4.793 4.120 0.001 0.000 0.275 77 V C 0.548 176.561 176.094 -0.134 0.000 1.036 77 V CA -0.393 61.846 62.300 -0.101 0.000 0.889 77 V CB 1.489 33.252 31.823 -0.101 0.000 0.985 77 V HN 0.983 nan 8.190 nan 0.000 0.459 78 A N 6.562 129.305 122.820 -0.128 0.000 2.253 78 A HA 0.775 5.096 4.320 0.001 0.000 0.316 78 A C -0.909 176.548 177.584 -0.212 0.000 1.327 78 A CA -0.368 51.572 52.037 -0.161 0.000 0.917 78 A CB 0.224 19.145 19.000 -0.130 0.000 1.162 78 A HN 0.610 nan 8.150 nan 0.000 0.535 79 L N 2.329 123.426 121.223 -0.211 0.000 2.322 79 L HA 0.869 5.210 4.340 0.001 0.000 0.281 79 L C 0.596 177.355 176.870 -0.185 0.000 1.014 79 L CA 0.203 54.918 54.840 -0.209 0.000 0.815 79 L CB 1.525 43.461 42.059 -0.205 0.000 1.247 79 L HN 0.941 nan 8.230 nan 0.000 0.421 80 G N 1.000 109.695 108.800 -0.176 0.000 2.466 80 G HA2 0.514 4.475 3.960 0.001 0.000 0.291 80 G HA3 0.514 4.475 3.960 0.001 0.000 0.291 80 G C -1.586 173.247 174.900 -0.111 0.000 1.460 80 G CA -0.456 44.573 45.100 -0.118 0.000 0.791 80 G HN 0.365 nan 8.290 nan 0.000 0.505 81 T N -0.055 114.457 114.554 -0.069 0.000 2.841 81 T HA 0.609 4.960 4.350 0.001 0.000 0.283 81 T C -0.796 173.858 174.700 -0.078 0.000 1.000 81 T CA -0.339 61.726 62.100 -0.058 0.000 0.977 81 T CB 1.745 70.600 68.868 -0.022 0.000 0.979 81 T HN 0.661 nan 8.240 nan 0.000 0.446 82 V N 5.202 125.098 119.914 -0.030 0.000 2.398 82 V HA 0.461 4.582 4.120 0.001 0.000 0.282 82 V C -0.326 175.873 176.094 0.174 0.000 1.014 82 V CA -0.733 61.569 62.300 0.003 0.000 0.838 82 V CB 0.999 32.786 31.823 -0.060 0.000 1.018 82 V HN 0.787 nan 8.190 nan 0.000 0.432 83 I N 3.896 124.533 120.570 0.112 0.000 2.385 83 I HA 0.474 4.645 4.170 0.001 0.000 0.294 83 I C 0.725 176.923 176.117 0.134 0.000 0.988 83 I CA -0.581 60.783 61.300 0.108 0.000 1.265 83 I CB 1.319 39.324 38.000 0.009 0.000 1.388 83 I HN 0.563 nan 8.210 nan 0.000 0.480 84 R N 4.093 124.511 120.500 -0.136 0.000 2.489 84 R HA 0.315 4.656 4.340 0.001 0.000 0.287 84 R C 0.178 176.396 176.300 -0.137 0.000 1.053 84 R CA 0.181 56.032 56.100 -0.415 0.000 1.036 84 R CB 0.600 30.324 30.300 -0.960 0.000 0.966 84 R HN 0.880 nan 8.270 nan 0.000 0.432 85 G N 1.426 110.212 108.800 -0.023 0.000 2.990 85 G HA2 0.321 4.281 3.960 0.001 0.000 0.208 85 G HA3 0.321 4.281 3.960 0.001 0.000 0.208 85 G C 0.585 175.483 174.900 -0.005 0.000 1.334 85 G CA -0.298 44.809 45.100 0.011 0.000 1.024 85 G HN 0.677 nan 8.290 nan 0.000 0.574 86 G N -1.132 107.678 108.800 0.017 0.000 2.484 86 G HA2 0.246 4.207 3.960 0.001 0.000 0.218 86 G HA3 0.246 4.207 3.960 0.001 0.000 0.218 86 G C 0.987 175.905 174.900 0.030 0.000 1.130 86 G CA 1.751 46.858 45.100 0.011 0.000 0.784 86 G HN 0.966 nan 8.290 nan 0.000 0.543 87 T N -3.785 110.808 114.554 0.065 0.000 2.938 87 T HA 0.631 4.982 4.350 0.001 0.000 0.285 87 T C 1.022 175.799 174.700 0.128 0.000 1.028 87 T CA 0.072 62.229 62.100 0.096 0.000 1.005 87 T CB 1.936 70.874 68.868 0.117 0.000 1.157 87 T HN 0.208 nan 8.240 nan 0.000 0.550 88 A N -0.539 122.364 122.820 0.138 0.000 2.291 88 A HA 0.101 4.422 4.320 0.001 0.000 0.220 88 A C 1.796 179.456 177.584 0.127 0.000 1.262 88 A CA 0.213 52.310 52.037 0.099 0.000 0.867 88 A CB -1.452 17.573 19.000 0.043 0.000 0.888 88 A HN 1.043 nan 8.150 nan 0.000 0.487 89 H N -0.651 118.510 119.070 0.151 0.000 2.352 89 H HA -0.237 4.320 4.556 0.001 0.000 0.299 89 H C 1.763 177.162 175.328 0.118 0.000 1.097 89 H CA 2.229 58.382 56.048 0.175 0.000 1.311 89 H CB -0.274 29.568 29.762 0.134 0.000 1.377 89 H HN 0.608 nan 8.280 nan 0.000 0.504 90 F N 1.941 121.894 119.950 0.005 0.000 2.085 90 F HA -0.295 4.233 4.527 0.001 0.000 0.299 90 F C 2.458 178.163 175.800 -0.159 0.000 1.096 90 F CA 2.306 60.264 58.000 -0.069 0.000 1.227 90 F CB -0.387 38.593 39.000 -0.032 0.000 0.983 90 F HN 0.174 nan 8.300 nan 0.000 0.482 91 E N -0.575 119.489 120.200 -0.227 0.000 2.058 91 E HA -0.229 4.122 4.350 0.001 0.000 0.194 91 E C 1.957 178.252 176.600 -0.508 0.000 0.997 91 E CA 2.147 58.269 56.400 -0.463 0.000 0.801 91 E CB -0.500 28.840 29.700 -0.599 0.000 0.746 91 E HN 0.645 nan 8.360 nan 0.000 0.450 92 Y N -1.208 118.977 120.300 -0.191 0.000 2.365 92 Y HA -0.007 4.544 4.550 0.001 0.000 0.293 92 Y C 2.096 177.885 175.900 -0.185 0.000 1.119 92 Y CA 0.377 58.377 58.100 -0.166 0.000 1.203 92 Y CB -0.443 37.923 38.460 -0.158 0.000 1.026 92 Y HN -0.074 nan 8.280 nan 0.000 0.549 93 V N 0.056 119.850 119.914 -0.201 0.000 2.229 93 V HA -0.298 3.822 4.120 0.001 0.000 0.243 93 V C 2.572 178.626 176.094 -0.067 0.000 1.042 93 V CA 1.954 64.177 62.300 -0.129 0.000 1.000 93 V CB -1.417 30.259 31.823 -0.245 0.000 0.637 93 V HN 0.390 nan 8.190 nan 0.000 0.446 94 A N 0.352 123.012 122.820 -0.266 0.000 1.978 94 A HA -0.117 4.204 4.320 0.001 0.000 0.220 94 A C 2.298 179.823 177.584 -0.098 0.000 1.170 94 A CA 2.111 54.013 52.037 -0.225 0.000 0.636 94 A CB -1.175 17.514 19.000 -0.518 0.000 0.810 94 A HN 0.576 nan 8.150 nan 0.000 0.448 95 G N -0.590 108.142 108.800 -0.114 0.000 2.454 95 G HA2 0.097 4.058 3.960 0.001 0.000 0.214 95 G HA3 0.097 4.058 3.960 0.001 0.000 0.214 95 G C 1.538 176.458 174.900 0.035 0.000 1.217 95 G CA 0.954 46.031 45.100 -0.038 0.000 0.799 95 G HN 0.754 nan 8.290 nan 0.000 0.538 96 G N 0.570 109.436 108.800 0.109 0.000 2.564 96 G HA2 0.134 4.095 3.960 0.001 0.000 0.216 96 G HA3 0.134 4.095 3.960 0.001 0.000 0.216 96 G C 1.628 176.564 174.900 0.060 0.000 1.124 96 G CA 1.538 46.722 45.100 0.141 0.000 0.764 96 G HN 0.699 nan 8.290 nan 0.000 0.550 97 A N 0.157 123.025 122.820 0.079 0.000 1.920 97 A HA 0.260 4.581 4.320 0.001 0.000 0.209 97 A C 2.517 180.192 177.584 0.152 0.000 1.229 97 A CA 1.535 53.618 52.037 0.076 0.000 0.671 97 A CB -0.625 18.430 19.000 0.091 0.000 0.886 97 A HN 0.371 nan 8.150 nan 0.000 0.461 98 S N 0.622 116.422 115.700 0.167 0.000 2.359 98 S HA -0.226 4.245 4.470 0.001 0.000 0.224 98 S C 1.750 176.326 174.600 -0.039 0.000 1.035 98 S CA 2.076 60.305 58.200 0.049 0.000 1.018 98 S CB -0.631 62.447 63.200 -0.204 0.000 0.876 98 S HN 0.699 nan 8.310 nan 0.000 0.448 99 N N 0.367 119.049 118.700 -0.030 0.000 2.171 99 N HA 0.083 4.824 4.740 0.001 0.000 0.184 99 N C 2.053 177.552 175.510 -0.019 0.000 1.021 99 N CA 0.746 53.775 53.050 -0.035 0.000 0.854 99 N CB -0.606 37.868 38.487 -0.022 0.000 0.994 99 N HN 0.491 nan 8.380 nan 0.000 0.426 100 G N 1.813 110.605 108.800 -0.014 0.000 2.553 100 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 100 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 100 G C 1.431 176.322 174.900 -0.015 0.000 1.195 100 G CA 0.722 45.803 45.100 -0.032 0.000 0.779 100 G HN 0.128 nan 8.290 nan 0.000 0.577 101 L N 0.721 121.954 121.223 0.017 0.000 2.012 101 L HA -0.128 4.213 4.340 0.001 0.000 0.210 101 L C 3.478 180.363 176.870 0.024 0.000 1.073 101 L CA 1.229 56.092 54.840 0.038 0.000 0.748 101 L CB -0.501 41.632 42.059 0.123 0.000 0.891 101 L HN 0.335 nan 8.230 nan 0.000 0.431 102 A N -1.052 121.772 122.820 0.007 0.000 1.908 102 A HA -0.256 4.065 4.320 0.001 0.000 0.218 102 A C 2.532 180.106 177.584 -0.017 0.000 1.181 102 A CA 2.162 54.187 52.037 -0.019 0.000 0.627 102 A CB -0.729 18.234 19.000 -0.062 0.000 0.818 102 A HN 0.398 nan 8.150 nan 0.000 0.445 103 S N -0.679 115.011 115.700 -0.017 0.000 2.343 103 S HA -0.143 4.328 4.470 0.001 0.000 0.219 103 S C 1.943 176.537 174.600 -0.010 0.000 1.033 103 S CA 1.652 59.843 58.200 -0.015 0.000 1.014 103 S CB -0.611 62.579 63.200 -0.016 0.000 0.915 103 S HN 0.322 nan 8.310 nan 0.000 0.435 104 V N 2.459 122.367 119.914 -0.009 0.000 2.278 104 V HA -0.283 3.838 4.120 0.001 0.000 0.251 104 V C 2.850 178.944 176.094 -0.001 0.000 1.062 104 V CA 2.149 64.445 62.300 -0.006 0.000 1.038 104 V CB -1.470 30.347 31.823 -0.009 0.000 0.646 104 V HN 0.645 nan 8.190 nan 0.000 0.447 105 A N -0.831 121.990 122.820 0.001 0.000 1.883 105 A HA -0.348 3.973 4.320 0.001 0.000 0.217 105 A C 2.269 179.854 177.584 0.001 0.000 1.186 105 A CA 2.350 54.389 52.037 0.004 0.000 0.624 105 A CB -0.628 18.376 19.000 0.006 0.000 0.822 105 A HN 0.663 nan 8.150 nan 0.000 0.444 106 Q N -0.712 119.086 119.800 -0.004 0.000 2.124 106 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 106 Q C 1.039 177.037 176.000 -0.003 0.000 0.977 106 Q CA 1.882 57.682 55.803 -0.005 0.000 0.850 106 Q CB -0.118 28.614 28.738 -0.010 0.000 0.901 106 Q HN 0.627 nan 8.270 nan 0.000 0.429 107 D N -0.233 120.166 120.400 -0.003 0.000 2.162 107 D HA -0.088 4.553 4.640 0.001 0.000 0.205 107 D C 1.995 178.296 176.300 0.002 0.000 0.964 107 D CA 1.486 55.485 54.000 -0.001 0.000 0.847 107 D CB -0.211 40.588 40.800 -0.002 0.000 0.988 107 D HN 0.342 nan 8.370 nan 0.000 0.480 108 S N -0.560 115.143 115.700 0.004 0.000 2.527 108 S HA 0.177 4.648 4.470 0.001 0.000 0.222 108 S C 1.918 176.523 174.600 0.010 0.000 0.985 108 S CA 0.938 59.144 58.200 0.009 0.000 0.921 108 S CB -0.003 63.205 63.200 0.014 0.000 0.772 108 S HN 0.315 nan 8.310 nan 0.000 0.529 109 G N 0.555 109.359 108.800 0.007 0.000 2.196 109 G HA2 -0.276 3.685 3.960 0.001 0.000 0.268 109 G HA3 -0.276 3.685 3.960 0.001 0.000 0.268 109 G C 0.148 175.055 174.900 0.011 0.000 0.975 109 G CA 0.406 45.510 45.100 0.007 0.000 0.648 109 G HN 0.793 nan 8.290 nan 0.000 0.538 110 V N 2.092 122.015 119.914 0.015 0.000 2.530 110 V HA 0.400 4.521 4.120 0.001 0.000 0.282 110 V C -1.466 174.638 176.094 0.016 0.000 1.048 110 V CA -1.380 60.933 62.300 0.021 0.000 0.997 110 V CB 1.306 33.149 31.823 0.032 0.000 0.987 110 V HN 0.109 nan 8.190 nan 0.000 0.477 111 P HA 0.205 nan 4.420 nan 0.000 0.271 111 P C -0.837 176.469 177.300 0.010 0.000 1.220 111 P CA 0.035 63.142 63.100 0.012 0.000 0.768 111 P CB 0.605 32.312 31.700 0.011 0.000 0.848 112 V N 2.956 122.879 119.914 0.014 0.000 2.448 112 V HA 0.612 4.733 4.120 0.001 0.000 0.295 112 V C 0.209 176.325 176.094 0.037 0.000 1.025 112 V CA -0.909 61.400 62.300 0.015 0.000 0.859 112 V CB 1.538 33.373 31.823 0.021 0.000 0.988 112 V HN 0.603 nan 8.190 nan 0.000 0.431 113 A N 4.383 127.216 122.820 0.022 0.000 2.274 113 A HA 0.681 5.002 4.320 0.001 0.000 0.309 113 A C -0.713 176.911 177.584 0.066 0.000 1.226 113 A CA -0.303 51.758 52.037 0.040 0.000 0.853 113 A CB 0.182 19.182 19.000 0.000 0.000 1.146 113 A HN 0.795 nan 8.150 nan 0.000 0.518 114 F N 3.714 123.642 119.950 -0.037 0.000 2.499 114 F HA 0.482 5.010 4.527 0.002 0.000 0.353 114 F C 1.027 176.806 175.800 -0.035 0.000 1.196 114 F CA -0.370 57.607 58.000 -0.037 0.000 1.244 114 F CB 0.347 39.328 39.000 -0.032 0.000 1.577 114 F HN 0.510 nan 8.300 nan 0.000 0.614 115 G N 5.051 113.658 108.800 -0.322 0.000 4.198 115 G HA2 0.450 4.411 3.960 0.001 0.000 0.282 115 G HA3 0.450 4.411 3.960 0.001 0.000 0.282 115 G C -1.162 173.477 174.900 -0.434 0.000 1.262 115 G CA -0.295 44.635 45.100 -0.283 0.000 1.473 115 G HN 0.342 nan 8.290 nan 0.000 0.624 116 V N 1.809 121.247 119.914 -0.794 0.000 2.378 116 V HA 0.373 4.494 4.120 0.001 0.000 0.288 116 V C 0.361 176.260 176.094 -0.325 0.000 1.016 116 V CA -0.963 60.953 62.300 -0.641 0.000 0.840 116 V CB 1.512 32.785 31.823 -0.917 0.000 0.994 116 V HN 0.302 nan 8.190 nan 0.000 0.431 117 L N 4.653 125.786 121.223 -0.150 0.000 2.416 117 L HA 0.431 4.772 4.340 0.001 0.000 0.272 117 L C 0.482 177.369 176.870 0.028 0.000 1.161 117 L CA 0.216 55.038 54.840 -0.030 0.000 0.845 117 L CB 1.098 43.150 42.059 -0.012 0.000 1.119 117 L HN 0.836 nan 8.230 nan 0.000 0.464 118 T N -1.512 113.107 114.554 0.108 0.000 3.209 118 T HA 0.337 4.688 4.350 0.001 0.000 0.366 118 T C -0.062 174.788 174.700 0.249 0.000 1.293 118 T CA -0.834 61.394 62.100 0.213 0.000 1.417 118 T CB 0.620 69.613 68.868 0.208 0.000 1.013 118 T HN 0.674 nan 8.240 nan 0.000 0.572 119 T N -0.868 113.800 114.554 0.190 0.000 2.922 119 T HA 0.579 4.930 4.350 0.001 0.000 0.281 119 T C 0.550 175.227 174.700 -0.039 0.000 1.005 119 T CA -0.818 61.325 62.100 0.071 0.000 0.982 119 T CB 1.845 70.736 68.868 0.037 0.000 1.158 119 T HN 0.130 nan 8.240 nan 0.000 0.566 120 E N 0.234 120.381 120.200 -0.087 0.000 2.307 120 E HA 0.178 4.529 4.350 0.001 0.000 0.195 120 E C 0.822 177.355 176.600 -0.112 0.000 0.975 120 E CA 0.354 56.654 56.400 -0.166 0.000 0.878 120 E CB 0.387 30.008 29.700 -0.133 0.000 0.845 120 E HN 0.768 nan 8.360 nan 0.000 0.488 121 S N -0.678 114.987 115.700 -0.059 0.000 2.618 121 S HA 0.383 4.854 4.470 0.001 0.000 0.277 121 S C 0.751 175.340 174.600 -0.020 0.000 1.138 121 S CA -0.701 57.474 58.200 -0.041 0.000 0.844 121 S CB 1.025 64.204 63.200 -0.034 0.000 1.127 121 S HN -0.148 nan 8.310 nan 0.000 0.474 122 I N 1.178 121.737 120.570 -0.019 0.000 2.286 122 I HA -0.055 4.116 4.170 0.001 0.000 0.248 122 I C 2.651 178.772 176.117 0.007 0.000 1.115 122 I CA 1.731 63.026 61.300 -0.008 0.000 1.392 122 I CB -0.900 37.081 38.000 -0.032 0.000 1.065 122 I HN 0.955 nan 8.210 nan 0.000 0.418 123 E N 1.264 121.463 120.200 -0.001 0.000 2.065 123 E HA -0.307 4.044 4.350 0.001 0.000 0.201 123 E C 2.155 178.765 176.600 0.016 0.000 1.016 123 E CA 2.010 58.415 56.400 0.008 0.000 0.818 123 E CB -0.325 29.374 29.700 -0.001 0.000 0.749 123 E HN 0.578 nan 8.360 nan 0.000 0.453 124 Q N -0.449 119.356 119.800 0.010 0.000 2.084 124 Q HA -0.102 4.239 4.340 0.001 0.000 0.202 124 Q C 2.285 178.300 176.000 0.025 0.000 0.978 124 Q CA 1.384 57.196 55.803 0.014 0.000 0.844 124 Q CB -0.267 28.475 28.738 0.008 0.000 0.898 124 Q HN 0.454 nan 8.270 nan 0.000 0.426 125 A N 1.315 124.152 122.820 0.030 0.000 1.883 125 A HA -0.192 4.128 4.320 0.001 0.000 0.217 125 A C 2.012 179.626 177.584 0.050 0.000 1.186 125 A CA 1.283 53.343 52.037 0.039 0.000 0.624 125 A CB -0.643 18.384 19.000 0.045 0.000 0.822 125 A HN 0.303 nan 8.150 nan 0.000 0.444 126 I N -0.081 120.527 120.570 0.063 0.000 2.361 126 I HA -0.227 3.944 4.170 0.001 0.000 0.251 126 I C 2.139 178.285 176.117 0.048 0.000 1.133 126 I CA 1.527 62.873 61.300 0.077 0.000 1.413 126 I CB -1.535 36.520 38.000 0.092 0.000 1.073 126 I HN 0.479 nan 8.210 nan 0.000 0.424 127 E N 0.832 121.054 120.200 0.036 0.000 2.204 127 E HA -0.146 4.205 4.350 0.001 0.000 0.194 127 E C 1.962 178.575 176.600 0.022 0.000 0.989 127 E CA 0.765 57.181 56.400 0.026 0.000 0.824 127 E CB 0.033 29.745 29.700 0.021 0.000 0.756 127 E HN 0.475 nan 8.360 nan 0.000 0.477 128 R N -0.461 120.052 120.500 0.022 0.000 2.362 128 R HA 0.220 4.561 4.340 0.001 0.000 0.227 128 R C 0.832 177.138 176.300 0.010 0.000 0.905 128 R CA 0.234 56.344 56.100 0.016 0.000 1.067 128 R CB 0.824 31.134 30.300 0.018 0.000 1.078 128 R HN -0.075 nan 8.270 nan 0.000 0.516 129 A N 0.597 123.426 122.820 0.015 0.000 2.684 129 A HA 0.452 4.773 4.320 0.001 0.000 0.288 129 A C 0.733 178.317 177.584 0.001 0.000 1.337 129 A CA 0.183 52.224 52.037 0.007 0.000 0.946 129 A CB 0.064 19.076 19.000 0.020 0.000 1.093 129 A HN 0.294 nan 8.150 nan 0.000 0.543 130 G N -0.618 108.183 108.800 0.002 0.000 2.245 130 G HA2 -0.016 3.945 3.960 0.001 0.000 0.130 130 G HA3 -0.016 3.945 3.960 0.001 0.000 0.130 130 G C 0.237 175.140 174.900 0.004 0.000 1.040 130 G CA 0.562 45.661 45.100 -0.001 0.000 0.713 130 G HN 1.363 nan 8.290 nan 0.000 0.488 131 T N -3.171 111.388 114.554 0.009 0.000 2.442 131 T HA 0.517 4.868 4.350 0.001 0.000 0.196 131 T C 1.581 176.287 174.700 0.010 0.000 0.744 131 T CA 0.647 62.754 62.100 0.012 0.000 1.320 131 T CB 0.399 69.278 68.868 0.019 0.000 1.899 131 T HN 0.065 nan 8.240 nan 0.000 0.464 132 K N 1.407 121.814 120.400 0.012 0.000 2.077 132 K HA -0.075 4.246 4.320 0.001 0.000 0.213 132 K C 1.827 178.433 176.600 0.009 0.000 1.051 132 K CA 1.832 58.125 56.287 0.010 0.000 0.929 132 K CB -0.625 31.882 32.500 0.011 0.000 0.715 132 K HN 0.601 nan 8.250 nan 0.000 0.451 133 A N 1.079 123.906 122.820 0.011 0.000 2.640 133 A HA 0.421 4.742 4.320 0.001 0.000 0.282 133 A C 0.706 178.296 177.584 0.009 0.000 1.357 133 A CA 0.335 52.378 52.037 0.011 0.000 0.946 133 A CB -0.695 18.314 19.000 0.013 0.000 1.065 133 A HN 0.442 nan 8.150 nan 0.000 0.541 134 G N 0.400 109.203 108.800 0.006 0.000 2.569 134 G HA2 -0.251 3.710 3.960 0.001 0.000 0.259 134 G HA3 -0.251 3.710 3.960 0.001 0.000 0.259 134 G C -0.230 174.671 174.900 0.001 0.000 1.263 134 G CA 0.054 45.156 45.100 0.003 0.000 0.928 134 G HN 0.850 nan 8.290 nan 0.000 0.572 135 N N 0.396 119.093 118.700 -0.004 0.000 2.609 135 N HA 0.268 5.009 4.740 0.001 0.000 0.268 135 N C 1.098 176.599 175.510 -0.015 0.000 1.106 135 N CA -0.487 52.557 53.050 -0.010 0.000 0.823 135 N CB 1.171 39.650 38.487 -0.014 0.000 1.263 135 N HN 0.558 nan 8.380 nan 0.000 0.533 136 K N 1.074 121.465 120.400 -0.016 0.000 2.286 136 K HA -0.100 4.221 4.320 0.001 0.000 0.203 136 K C 1.466 178.041 176.600 -0.042 0.000 1.045 136 K CA 1.197 57.470 56.287 -0.023 0.000 0.935 136 K CB 0.087 32.571 32.500 -0.026 0.000 0.737 136 K HN 0.613 nan 8.250 nan 0.000 0.460 137 G N 1.105 109.876 108.800 -0.048 0.000 2.484 137 G HA2 -0.252 3.709 3.960 0.001 0.000 0.215 137 G HA3 -0.252 3.709 3.960 0.001 0.000 0.215 137 G C 1.610 176.480 174.900 -0.049 0.000 1.219 137 G CA 0.989 46.052 45.100 -0.062 0.000 0.791 137 G HN 0.359 nan 8.290 nan 0.000 0.550 138 A N 0.497 123.295 122.820 -0.036 0.000 1.972 138 A HA -0.041 4.280 4.320 0.001 0.000 0.219 138 A C 2.167 179.738 177.584 -0.021 0.000 1.169 138 A CA 2.090 54.111 52.037 -0.027 0.000 0.635 138 A CB -0.424 18.564 19.000 -0.020 0.000 0.810 138 A HN 0.548 nan 8.150 nan 0.000 0.446 139 E N -0.100 120.090 120.200 -0.018 0.000 2.072 139 E HA -0.068 4.282 4.350 0.001 0.000 0.190 139 E C 2.080 178.675 176.600 -0.009 0.000 0.982 139 E CA 0.912 57.307 56.400 -0.009 0.000 0.803 139 E CB -0.246 29.453 29.700 -0.002 0.000 0.755 139 E HN 0.517 nan 8.360 nan 0.000 0.453 140 A N 1.244 124.053 122.820 -0.019 0.000 1.930 140 A HA -0.024 4.297 4.320 0.001 0.000 0.217 140 A C 2.384 179.954 177.584 -0.024 0.000 1.175 140 A CA 1.557 53.582 52.037 -0.020 0.000 0.627 140 A CB -0.657 18.314 19.000 -0.047 0.000 0.815 140 A HN 0.412 nan 8.150 nan 0.000 0.443 141 A N -0.525 122.275 122.820 -0.033 0.000 1.877 141 A HA -0.028 4.293 4.320 0.001 0.000 0.216 141 A C 2.021 179.594 177.584 -0.019 0.000 1.186 141 A CA 1.740 53.757 52.037 -0.032 0.000 0.620 141 A CB -0.526 18.453 19.000 -0.037 0.000 0.822 141 A HN 0.388 nan 8.150 nan 0.000 0.443 142 L N 0.382 121.598 121.223 -0.013 0.000 2.027 142 L HA -0.126 4.215 4.340 0.001 0.000 0.206 142 L C 3.007 179.876 176.870 -0.002 0.000 1.074 142 L CA 2.589 57.425 54.840 -0.007 0.000 0.745 142 L CB -1.385 40.671 42.059 -0.005 0.000 0.898 142 L HN 0.655 nan 8.230 nan 0.000 0.433 143 T N -3.442 111.112 114.554 0.000 0.000 2.881 143 T HA -0.145 4.206 4.350 0.001 0.000 0.270 143 T C 1.884 176.587 174.700 0.005 0.000 1.068 143 T CA 1.005 63.108 62.100 0.006 0.000 1.131 143 T CB -0.509 68.367 68.868 0.014 0.000 0.871 143 T HN 0.250 nan 8.240 nan 0.000 0.479 144 A N 2.175 124.995 122.820 -0.000 0.000 1.841 144 A HA 0.145 4.466 4.320 0.001 0.000 0.214 144 A C 2.433 180.018 177.584 0.001 0.000 1.195 144 A CA 1.444 53.480 52.037 -0.001 0.000 0.611 144 A CB -1.004 17.988 19.000 -0.012 0.000 0.835 144 A HN 0.513 nan 8.150 nan 0.000 0.443 145 L N -0.770 120.452 121.223 -0.001 0.000 1.971 145 L HA -0.295 4.046 4.340 0.001 0.000 0.215 145 L C 2.720 179.592 176.870 0.004 0.000 1.072 145 L CA 2.209 57.051 54.840 0.002 0.000 0.758 145 L CB -0.801 41.258 42.059 0.000 0.000 0.889 145 L HN 0.625 nan 8.230 nan 0.000 0.433 146 E N -0.234 119.968 120.200 0.003 0.000 2.086 146 E HA -0.297 4.054 4.350 0.001 0.000 0.200 146 E C 2.350 178.952 176.600 0.004 0.000 1.012 146 E CA 1.630 58.032 56.400 0.003 0.000 0.812 146 E CB 0.025 29.727 29.700 0.003 0.000 0.743 146 E HN 0.287 nan 8.360 nan 0.000 0.453 147 M N 0.300 119.903 119.600 0.005 0.000 2.108 147 M HA -0.172 4.309 4.480 0.001 0.000 0.261 147 M C 2.355 178.659 176.300 0.007 0.000 1.066 147 M CA 1.297 56.600 55.300 0.006 0.000 1.107 147 M CB -0.840 31.764 32.600 0.007 0.000 1.356 147 M HN 0.266 nan 8.290 nan 0.000 0.406 148 I N 0.546 121.121 120.570 0.008 0.000 2.118 148 I HA -0.380 3.791 4.170 0.001 0.000 0.241 148 I C 1.972 178.094 176.117 0.007 0.000 1.070 148 I CA 1.381 62.686 61.300 0.009 0.000 1.327 148 I CB -0.626 37.381 38.000 0.011 0.000 1.034 148 I HN 0.330 nan 8.210 nan 0.000 0.405 149 N N 0.393 119.096 118.700 0.006 0.000 2.142 149 N HA -0.111 4.630 4.740 0.001 0.000 0.186 149 N C 1.879 177.391 175.510 0.003 0.000 1.023 149 N CA 1.054 54.106 53.050 0.004 0.000 0.852 149 N CB -0.688 37.801 38.487 0.003 0.000 0.998 149 N HN 0.141 nan 8.380 nan 0.000 0.424 150 V N 1.588 121.504 119.914 0.003 0.000 2.324 150 V HA -0.215 3.906 4.120 0.001 0.000 0.250 150 V C 2.322 178.417 176.094 0.002 0.000 1.060 150 V CA 1.375 63.677 62.300 0.002 0.000 1.042 150 V CB -0.573 31.252 31.823 0.002 0.000 0.650 150 V HN 0.246 nan 8.190 nan 0.000 0.450 151 L N -0.415 120.810 121.223 0.003 0.000 2.007 151 L HA -0.179 4.162 4.340 0.001 0.000 0.205 151 L C 2.608 179.480 176.870 0.003 0.000 1.073 151 L CA 2.021 56.863 54.840 0.003 0.000 0.744 151 L CB -0.684 41.377 42.059 0.005 0.000 0.898 151 L HN 0.268 nan 8.230 nan 0.000 0.435 152 K N 0.713 121.115 120.400 0.003 0.000 2.189 152 K HA -0.234 4.087 4.320 0.001 0.000 0.207 152 K C 1.412 178.013 176.600 0.002 0.000 1.046 152 K CA 1.580 57.868 56.287 0.003 0.000 0.928 152 K CB -0.135 32.367 32.500 0.003 0.000 0.720 152 K HN 0.322 nan 8.250 nan 0.000 0.458 153 A N 1.169 123.990 122.820 0.001 0.000 2.324 153 A HA 0.237 4.558 4.320 0.001 0.000 0.240 153 A C 0.135 177.720 177.584 0.000 0.000 1.347 153 A CA 0.016 52.053 52.037 0.001 0.000 1.036 153 A CB -0.811 18.189 19.000 0.001 0.000 0.917 153 A HN 0.386 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 4.171 4.170 0.001 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