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_M 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 5.038 123.737 118.700 -0.001 0.000 2.509 2 N HA 0.812 5.553 4.740 0.001 0.000 0.287 2 N C -1.336 174.174 175.510 -0.001 0.000 1.121 2 N CA -0.702 52.347 53.050 -0.001 0.000 0.977 2 N CB 1.628 40.115 38.487 -0.001 0.000 1.167 2 N HN 0.639 nan 8.380 nan 0.000 0.476 3 I N 1.003 121.573 120.570 -0.001 0.000 2.730 3 I HA 0.358 4.529 4.170 0.001 0.000 0.298 3 I C -0.722 175.394 176.117 -0.000 0.000 1.089 3 I CA -0.982 60.317 61.300 -0.001 0.000 1.041 3 I CB 2.177 40.177 38.000 -0.000 0.000 1.235 3 I HN 0.514 nan 8.210 nan 0.000 0.423 4 I N 5.439 126.009 120.570 -0.000 0.000 2.382 4 I HA 0.345 4.516 4.170 0.001 0.000 0.285 4 I C -0.612 175.505 176.117 0.000 0.000 1.007 4 I CA -0.666 60.634 61.300 -0.000 0.000 1.142 4 I CB 1.125 39.125 38.000 -0.000 0.000 1.289 4 I HN 0.373 nan 8.210 nan 0.000 0.453 5 K N 5.651 126.051 120.400 0.000 0.000 2.323 5 K HA 0.762 5.082 4.320 0.001 0.000 0.259 5 K C -0.551 176.049 176.600 0.001 0.000 0.947 5 K CA -0.540 55.748 56.287 0.001 0.000 0.819 5 K CB 2.845 35.346 32.500 0.001 0.000 1.109 5 K HN 0.627 nan 8.250 nan 0.000 0.429 6 A N 2.776 125.596 122.820 0.001 0.000 2.256 6 A HA 0.367 4.688 4.320 0.001 0.000 0.318 6 A C -0.401 177.184 177.584 0.002 0.000 1.103 6 A CA -0.700 51.338 52.037 0.002 0.000 0.860 6 A CB 0.694 19.696 19.000 0.002 0.000 1.182 6 A HN 0.868 nan 8.150 nan 0.000 0.501 7 N N -0.620 118.081 118.700 0.002 0.000 2.404 7 N HA 0.361 5.101 4.740 0.001 0.000 0.297 7 N C 0.696 176.207 175.510 0.002 0.000 1.163 7 N CA -0.082 52.969 53.050 0.002 0.000 0.864 7 N CB 1.954 40.441 38.487 0.001 0.000 1.247 7 N HN 0.475 nan 8.380 nan 0.000 0.510 8 V N -0.501 119.414 119.914 0.001 0.000 3.235 8 V HA 0.334 4.454 4.120 0.001 0.000 0.259 8 V C 0.925 177.020 176.094 0.001 0.000 1.133 8 V CA 0.269 62.570 62.300 0.001 0.000 1.128 8 V CB -0.808 31.015 31.823 -0.000 0.000 0.757 8 V HN 0.589 nan 8.190 nan 0.000 0.469 9 A N 0.664 123.485 122.820 0.001 0.000 2.409 9 A HA 0.777 5.098 4.320 0.001 0.000 0.262 9 A C 0.404 177.989 177.584 0.003 0.000 1.113 9 A CA 0.464 52.502 52.037 0.002 0.000 0.790 9 A CB 0.053 19.054 19.000 0.002 0.000 1.046 9 A HN 1.733 nan 8.150 nan 0.000 0.496 10 A N 4.603 127.425 122.820 0.004 0.000 2.913 10 A HA 0.575 4.896 4.320 0.001 0.000 0.284 10 A C -2.128 175.461 177.584 0.007 0.000 1.273 10 A CA -0.480 51.560 52.037 0.005 0.000 0.899 10 A CB 0.584 19.588 19.000 0.007 0.000 1.444 10 A HN 0.511 nan 8.150 nan 0.000 0.586 11 P HA -0.035 nan 4.420 nan 0.000 0.218 11 P C 0.254 177.559 177.300 0.008 0.000 1.152 11 P CA 1.100 64.204 63.100 0.007 0.000 0.826 11 P CB 0.256 31.959 31.700 0.005 0.000 0.790 12 D N 0.052 120.456 120.400 0.007 0.000 2.332 12 D HA 0.179 4.820 4.640 0.001 0.000 0.244 12 D C 0.811 177.117 176.300 0.009 0.000 1.136 12 D CA 0.221 54.224 54.000 0.006 0.000 0.884 12 D CB -0.186 40.616 40.800 0.003 0.000 0.906 12 D HN 0.167 nan 8.370 nan 0.000 0.520 13 A N 0.292 123.121 122.820 0.015 0.000 2.302 13 A HA 0.729 5.049 4.320 0.001 0.000 0.285 13 A C 0.598 178.205 177.584 0.038 0.000 1.105 13 A CA -0.500 51.552 52.037 0.024 0.000 0.816 13 A CB 0.600 19.615 19.000 0.025 0.000 1.067 13 A HN 0.204 nan 8.150 nan 0.000 0.489 14 R N 0.914 121.449 120.500 0.060 0.000 2.409 14 R HA 0.632 4.973 4.340 0.001 0.000 0.313 14 R C -1.264 175.158 176.300 0.204 0.000 0.953 14 R CA -0.423 55.744 56.100 0.112 0.000 0.849 14 R CB 0.756 31.098 30.300 0.070 0.000 1.171 14 R HN 0.936 nan 8.270 nan 0.000 0.458 15 V N 1.221 121.233 119.914 0.162 0.000 2.628 15 V HA 0.878 4.999 4.120 0.001 0.000 0.306 15 V C 0.199 176.259 176.094 -0.057 0.000 1.045 15 V CA -0.939 61.408 62.300 0.077 0.000 0.905 15 V CB 1.942 33.772 31.823 0.011 0.000 0.997 15 V HN 1.111 nan 8.190 nan 0.000 0.436 16 A N 5.277 127.930 122.820 -0.279 0.000 2.330 16 A HA 0.879 5.200 4.320 0.001 0.000 0.327 16 A C -0.771 176.632 177.584 -0.302 0.000 1.155 16 A CA -0.508 51.224 52.037 -0.508 0.000 0.803 16 A CB 0.632 19.001 19.000 -1.052 0.000 1.208 16 A HN 0.754 nan 8.150 nan 0.000 0.477 17 I N 2.282 122.691 120.570 -0.269 0.000 2.378 17 I HA 0.356 4.526 4.170 0.001 0.000 0.291 17 I C 0.149 176.101 176.117 -0.276 0.000 0.992 17 I CA -0.341 60.814 61.300 -0.242 0.000 1.154 17 I CB 2.275 40.138 38.000 -0.230 0.000 1.315 17 I HN 0.720 nan 8.210 nan 0.000 0.448 18 T N 4.984 119.390 114.554 -0.248 0.000 2.758 18 T HA 0.661 5.012 4.350 0.001 0.000 0.285 18 T C -0.387 174.147 174.700 -0.276 0.000 0.981 18 T CA -0.580 61.375 62.100 -0.241 0.000 0.965 18 T CB 1.259 70.028 68.868 -0.165 0.000 0.927 18 T HN 0.291 nan 8.240 nan 0.000 0.448 19 I N 2.346 122.687 120.570 -0.382 0.000 2.530 19 I HA 0.574 4.744 4.170 0.001 0.000 0.297 19 I C 0.337 176.361 176.117 -0.156 0.000 1.011 19 I CA -1.371 59.690 61.300 -0.398 0.000 1.107 19 I CB 1.968 39.455 38.000 -0.856 0.000 1.285 19 I HN 0.873 nan 8.210 nan 0.000 0.436 20 A N 6.088 128.894 122.820 -0.023 0.000 2.328 20 A HA 0.334 4.654 4.320 0.001 0.000 0.284 20 A C 1.182 178.949 177.584 0.305 0.000 1.160 20 A CA -0.553 51.572 52.037 0.146 0.000 0.818 20 A CB 0.373 19.448 19.000 0.125 0.000 1.087 20 A HN 0.926 nan 8.150 nan 0.000 0.504 21 R N 2.454 123.210 120.500 0.426 0.000 2.153 21 R HA 0.007 4.348 4.340 0.001 0.000 0.218 21 R C 0.094 176.617 176.300 0.372 0.000 1.072 21 R CA 0.222 56.596 56.100 0.456 0.000 0.990 21 R CB -0.182 30.291 30.300 0.289 0.000 0.889 21 R HN 0.463 nan 8.270 nan 0.000 0.452 22 F N 3.838 123.881 119.950 0.155 0.000 2.602 22 F HA 0.038 4.565 4.527 0.000 0.000 0.385 22 F C 0.117 175.994 175.800 0.130 0.000 1.063 22 F CA 0.087 58.161 58.000 0.122 0.000 1.233 22 F CB -0.113 38.954 39.000 0.112 0.000 1.067 22 F HN 0.294 nan 8.300 nan 0.000 0.564 23 N N 2.591 121.645 118.700 0.589 0.000 2.882 23 N HA -0.275 4.466 4.740 0.001 0.000 0.249 23 N C 1.356 177.024 175.510 0.264 0.000 1.079 23 N CA 1.200 54.405 53.050 0.259 0.000 0.800 23 N CB -1.336 37.158 38.487 0.012 0.000 1.124 23 N HN 0.853 nan 8.380 nan 0.000 0.557 24 Q N -0.857 119.123 119.800 0.299 0.000 2.234 24 Q HA -0.127 4.214 4.340 0.001 0.000 0.206 24 Q C 1.792 177.929 176.000 0.228 0.000 0.980 24 Q CA 1.367 57.336 55.803 0.276 0.000 0.869 24 Q CB -0.489 28.407 28.738 0.263 0.000 0.912 24 Q HN 0.467 nan 8.270 nan 0.000 0.436 25 F N 1.018 121.034 119.950 0.110 0.000 2.147 25 F HA -0.220 4.308 4.527 0.001 0.000 0.301 25 F C 1.587 177.426 175.800 0.065 0.000 1.084 25 F CA 1.685 59.731 58.000 0.077 0.000 1.268 25 F CB 0.044 39.084 39.000 0.065 0.000 1.009 25 F HN 0.104 nan 8.300 nan 0.000 0.486 26 I N -0.587 120.139 120.570 0.259 0.000 2.556 26 I HA -0.184 3.987 4.170 0.001 0.000 0.251 26 I C 1.895 178.046 176.117 0.056 0.000 1.105 26 I CA 0.442 61.828 61.300 0.143 0.000 1.436 26 I CB -0.474 37.627 38.000 0.168 0.000 1.139 26 I HN -0.021 nan 8.210 nan 0.000 0.438 27 N N 1.139 119.892 118.700 0.087 0.000 2.258 27 N HA -0.208 4.533 4.740 0.001 0.000 0.187 27 N C 1.282 176.822 175.510 0.051 0.000 1.012 27 N CA 1.323 54.407 53.050 0.056 0.000 0.870 27 N CB -0.455 38.091 38.487 0.097 0.000 0.977 27 N HN 0.336 nan 8.380 nan 0.000 0.434 28 D N 0.016 120.466 120.400 0.083 0.000 2.104 28 D HA -0.097 4.543 4.640 0.001 0.000 0.194 28 D C 1.871 178.173 176.300 0.003 0.000 0.994 28 D CA 0.880 54.927 54.000 0.078 0.000 0.830 28 D CB -0.345 40.475 40.800 0.033 0.000 0.959 28 D HN 0.114 nan 8.370 nan 0.000 0.452 29 S N -0.330 115.345 115.700 -0.042 0.000 2.383 29 S HA -0.100 4.371 4.470 0.001 0.000 0.227 29 S C 1.902 176.481 174.600 -0.036 0.000 1.026 29 S CA 0.239 58.411 58.200 -0.047 0.000 0.981 29 S CB -0.188 62.974 63.200 -0.063 0.000 0.818 29 S HN 0.030 nan 8.310 nan 0.000 0.472 30 L N 1.345 122.547 121.223 -0.034 0.000 2.013 30 L HA -0.046 4.294 4.340 0.001 0.000 0.212 30 L C 2.210 179.040 176.870 -0.066 0.000 1.073 30 L CA 1.483 56.293 54.840 -0.050 0.000 0.753 30 L CB -1.045 40.978 42.059 -0.059 0.000 0.890 30 L HN 0.370 nan 8.230 nan 0.000 0.432 31 L N -0.486 120.695 121.223 -0.070 0.000 1.961 31 L HA -0.207 4.134 4.340 0.001 0.000 0.210 31 L C 2.176 179.015 176.870 -0.052 0.000 1.072 31 L CA 1.861 56.649 54.840 -0.086 0.000 0.749 31 L CB -1.215 40.791 42.059 -0.088 0.000 0.889 31 L HN 0.292 nan 8.230 nan 0.000 0.432 32 D N -0.131 120.253 120.400 -0.026 0.000 2.191 32 D HA -0.245 4.396 4.640 0.001 0.000 0.190 32 D C 2.054 178.339 176.300 -0.025 0.000 1.007 32 D CA 1.679 55.668 54.000 -0.018 0.000 0.865 32 D CB -0.853 39.937 40.800 -0.016 0.000 0.929 32 D HN 0.561 nan 8.370 nan 0.000 0.447 33 G N 0.650 109.431 108.800 -0.030 0.000 2.459 33 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 33 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 33 G C 1.746 176.627 174.900 -0.032 0.000 1.183 33 G CA 1.971 47.054 45.100 -0.029 0.000 0.776 33 G HN 0.469 nan 8.290 nan 0.000 0.552 34 A N 0.193 122.986 122.820 -0.045 0.000 1.851 34 A HA -0.027 4.294 4.320 0.001 0.000 0.216 34 A C 2.663 180.221 177.584 -0.043 0.000 1.195 34 A CA 2.625 54.631 52.037 -0.051 0.000 0.622 34 A CB -0.983 17.971 19.000 -0.077 0.000 0.831 34 A HN 0.438 nan 8.150 nan 0.000 0.444 35 V N 0.759 120.646 119.914 -0.044 0.000 2.231 35 V HA -0.368 3.753 4.120 0.001 0.000 0.250 35 V C 2.339 178.421 176.094 -0.020 0.000 1.058 35 V CA 2.791 65.072 62.300 -0.032 0.000 1.022 35 V CB -1.300 30.509 31.823 -0.024 0.000 0.640 35 V HN 0.784 nan 8.190 nan 0.000 0.445 36 D N 0.380 120.770 120.400 -0.017 0.000 2.126 36 D HA -0.228 4.413 4.640 0.001 0.000 0.190 36 D C 2.069 178.362 176.300 -0.012 0.000 1.001 36 D CA 1.926 55.919 54.000 -0.012 0.000 0.841 36 D CB -0.282 40.511 40.800 -0.011 0.000 0.949 36 D HN 0.417 nan 8.370 nan 0.000 0.446 37 A N 0.327 123.138 122.820 -0.016 0.000 1.859 37 A HA -0.214 4.107 4.320 0.001 0.000 0.218 37 A C 2.452 180.029 177.584 -0.012 0.000 1.209 37 A CA 1.890 53.919 52.037 -0.014 0.000 0.639 37 A CB -1.269 17.721 19.000 -0.018 0.000 0.835 37 A HN 0.419 nan 8.150 nan 0.000 0.450 38 L N -0.612 120.602 121.223 -0.016 0.000 1.965 38 L HA -0.295 4.046 4.340 0.001 0.000 0.226 38 L C 3.154 180.020 176.870 -0.006 0.000 1.083 38 L CA 2.581 57.414 54.840 -0.012 0.000 0.790 38 L CB -1.217 40.832 42.059 -0.016 0.000 0.898 38 L HN 0.760 nan 8.230 nan 0.000 0.439 39 T N -1.948 112.603 114.554 -0.005 0.000 2.612 39 T HA -0.292 4.059 4.350 0.001 0.000 0.259 39 T C 1.937 176.636 174.700 -0.001 0.000 1.065 39 T CA 1.352 63.451 62.100 -0.001 0.000 1.167 39 T CB -0.540 68.328 68.868 -0.000 0.000 0.863 39 T HN 0.265 nan 8.240 nan 0.000 0.407 40 R N 0.366 120.865 120.500 -0.002 0.000 2.105 40 R HA -0.063 4.277 4.340 0.001 0.000 0.239 40 R C 2.262 178.561 176.300 -0.002 0.000 1.135 40 R CA 1.699 57.798 56.100 -0.002 0.000 0.967 40 R CB -0.260 30.038 30.300 -0.003 0.000 0.861 40 R HN 0.460 nan 8.270 nan 0.000 0.442 41 I N -0.749 119.820 120.570 -0.003 0.000 2.685 41 I HA 0.072 4.242 4.170 0.001 0.000 0.251 41 I C 2.225 178.342 176.117 -0.001 0.000 1.102 41 I CA 1.280 62.579 61.300 -0.002 0.000 1.442 41 I CB -1.163 36.834 38.000 -0.004 0.000 1.194 41 I HN 0.356 nan 8.210 nan 0.000 0.448 42 G N -0.376 108.423 108.800 -0.002 0.000 2.920 42 G HA2 -0.075 3.886 3.960 0.001 0.000 0.208 42 G HA3 -0.075 3.886 3.960 0.001 0.000 0.208 42 G C 0.829 175.730 174.900 0.002 0.000 1.159 42 G CA 0.138 45.238 45.100 -0.000 0.000 0.784 42 G HN 0.363 nan 8.290 nan 0.000 0.535 43 Q N -1.576 118.224 119.800 0.002 0.000 2.460 43 Q HA -0.167 4.174 4.340 0.001 0.000 0.248 43 Q C 0.435 176.438 176.000 0.005 0.000 0.847 43 Q CA 0.418 56.223 55.803 0.003 0.000 1.214 43 Q CB -2.185 26.555 28.738 0.003 0.000 1.523 43 Q HN 0.277 nan 8.270 nan 0.000 0.602 44 V N 1.370 121.287 119.914 0.005 0.000 2.529 44 V HA 0.072 4.192 4.120 0.001 0.000 0.292 44 V C 0.894 176.994 176.094 0.010 0.000 1.028 44 V CA -0.071 62.234 62.300 0.009 0.000 1.074 44 V CB 1.135 32.964 31.823 0.009 0.000 0.958 44 V HN 0.032 nan 8.190 nan 0.000 0.481 45 K N 4.754 125.161 120.400 0.012 0.000 2.379 45 K HA 0.063 4.383 4.320 0.001 0.000 0.284 45 K C 1.001 177.611 176.600 0.017 0.000 1.044 45 K CA -0.108 56.186 56.287 0.013 0.000 0.974 45 K CB 0.665 33.172 32.500 0.012 0.000 0.962 45 K HN 0.848 nan 8.250 nan 0.000 0.474 46 D N 1.945 122.354 120.400 0.015 0.000 2.332 46 D HA -0.112 4.529 4.640 0.001 0.000 0.244 46 D C -0.016 176.298 176.300 0.024 0.000 1.136 46 D CA 0.203 54.214 54.000 0.017 0.000 0.884 46 D CB 0.006 40.814 40.800 0.014 0.000 0.906 46 D HN 0.563 nan 8.370 nan 0.000 0.520 47 D N -1.185 119.231 120.400 0.026 0.000 2.398 47 D HA 0.001 4.641 4.640 0.001 0.000 0.210 47 D C 1.031 177.357 176.300 0.044 0.000 1.094 47 D CA -0.352 53.668 54.000 0.033 0.000 0.839 47 D CB -0.018 40.797 40.800 0.025 0.000 0.963 47 D HN -0.122 nan 8.370 nan 0.000 0.506 48 N N 0.335 119.063 118.700 0.046 0.000 2.299 48 N HA 0.165 4.906 4.740 0.001 0.000 0.187 48 N C -0.079 175.488 175.510 0.094 0.000 1.099 48 N CA 0.057 53.147 53.050 0.067 0.000 0.867 48 N CB 1.121 39.638 38.487 0.049 0.000 0.974 48 N HN 0.333 nan 8.380 nan 0.000 0.477 49 I N 1.473 122.079 120.570 0.060 0.000 2.325 49 I HA 0.079 4.249 4.170 0.001 0.000 0.291 49 I C 0.440 176.580 176.117 0.039 0.000 1.019 49 I CA -0.207 61.115 61.300 0.036 0.000 1.302 49 I CB 1.215 39.219 38.000 0.007 0.000 1.401 49 I HN -0.108 nan 8.210 nan 0.000 0.485 50 T N 4.457 119.018 114.554 0.011 0.000 2.863 50 T HA 0.656 5.006 4.350 0.001 0.000 0.285 50 T C -0.794 173.841 174.700 -0.108 0.000 1.009 50 T CA -0.627 61.469 62.100 -0.007 0.000 0.989 50 T CB 1.784 70.704 68.868 0.086 0.000 1.004 50 T HN 0.191 nan 8.240 nan 0.000 0.455 51 V N 4.158 124.028 119.914 -0.074 0.000 2.409 51 V HA 0.566 4.687 4.120 0.001 0.000 0.291 51 V C -0.486 175.535 176.094 -0.122 0.000 1.020 51 V CA -0.702 61.510 62.300 -0.147 0.000 0.848 51 V CB 1.746 33.492 31.823 -0.128 0.000 0.990 51 V HN 0.903 nan 8.190 nan 0.000 0.430 52 V N 4.250 124.042 119.914 -0.203 0.000 2.350 52 V HA 0.384 4.505 4.120 0.001 0.000 0.285 52 V C -0.883 175.130 176.094 -0.135 0.000 1.014 52 V CA -0.805 61.440 62.300 -0.092 0.000 0.831 52 V CB 1.373 33.150 31.823 -0.076 0.000 1.000 52 V HN 0.896 nan 8.190 nan 0.000 0.433 53 W N 5.093 126.386 121.300 -0.012 0.000 2.388 53 W HA 0.541 5.201 4.660 0.000 0.000 0.308 53 W C 0.271 176.795 176.519 0.009 0.000 1.263 53 W CA -0.474 56.871 57.345 0.000 0.000 1.286 53 W CB 1.091 30.556 29.460 0.008 0.000 1.294 53 W HN 0.529 nan 8.180 nan 0.000 0.493 54 V N 3.250 123.279 119.914 0.192 0.000 2.713 54 V HA 0.517 4.638 4.120 0.001 0.000 0.307 54 V C -1.453 174.758 176.094 0.194 0.000 1.052 54 V CA -2.355 60.036 62.300 0.152 0.000 0.967 54 V CB 1.610 33.481 31.823 0.081 0.000 1.019 54 V HN 0.309 nan 8.190 nan 0.000 0.459 55 P HA 0.032 nan 4.420 nan 0.000 0.210 55 P C 0.771 178.206 177.300 0.226 0.000 1.189 55 P CA 1.631 64.832 63.100 0.168 0.000 0.920 55 P CB -0.061 31.710 31.700 0.119 0.000 0.782 56 G N -1.838 107.100 108.800 0.229 0.000 2.488 56 G HA2 0.426 4.386 3.960 0.001 0.000 0.318 56 G HA3 0.426 4.386 3.960 0.001 0.000 0.318 56 G C 1.023 176.053 174.900 0.217 0.000 1.188 56 G CA 0.148 45.425 45.100 0.296 0.000 0.944 56 G HN 0.233 nan 8.290 nan 0.000 0.495 57 A N -0.505 122.429 122.820 0.189 0.000 2.066 57 A HA -0.011 4.310 4.320 0.001 0.000 0.218 57 A C 1.873 179.530 177.584 0.122 0.000 1.157 57 A CA 1.266 53.363 52.037 0.099 0.000 0.670 57 A CB -0.565 18.456 19.000 0.035 0.000 0.804 57 A HN 0.744 nan 8.150 nan 0.000 0.453 58 Y N 1.455 121.784 120.300 0.048 0.000 2.403 58 Y HA -0.150 4.399 4.550 -0.000 0.000 0.291 58 Y C 1.887 177.809 175.900 0.037 0.000 1.143 58 Y CA 1.767 59.888 58.100 0.035 0.000 1.257 58 Y CB 0.147 38.639 38.460 0.054 0.000 0.984 58 Y HN 0.430 nan 8.280 nan 0.000 0.550 59 E N -0.118 120.107 120.200 0.041 0.000 2.299 59 E HA -0.084 4.267 4.350 0.001 0.000 0.193 59 E C 2.330 178.892 176.600 -0.064 0.000 0.998 59 E CA 0.423 56.802 56.400 -0.035 0.000 0.851 59 E CB -0.544 29.190 29.700 0.056 0.000 0.795 59 E HN 0.507 nan 8.360 nan 0.000 0.492 60 L N 1.072 122.268 121.223 -0.045 0.000 2.034 60 L HA -0.221 4.120 4.340 0.001 0.000 0.217 60 L C -0.450 176.378 176.870 -0.069 0.000 1.077 60 L CA 1.991 56.797 54.840 -0.057 0.000 0.769 60 L CB -1.950 40.075 42.059 -0.058 0.000 0.890 60 L HN 0.145 nan 8.230 nan 0.000 0.435 61 P HA -0.221 nan 4.420 nan 0.000 0.208 61 P C 2.002 179.259 177.300 -0.072 0.000 1.195 61 P CA 1.241 64.293 63.100 -0.081 0.000 0.927 61 P CB -0.043 31.586 31.700 -0.118 0.000 0.778 62 L N -1.015 120.154 121.223 -0.090 0.000 2.054 62 L HA -0.339 4.002 4.340 0.001 0.000 0.220 62 L C 2.218 179.067 176.870 -0.035 0.000 1.081 62 L CA 2.482 57.287 54.840 -0.058 0.000 0.780 62 L CB -1.130 40.894 42.059 -0.058 0.000 0.893 62 L HN -0.017 nan 8.230 nan 0.000 0.438 63 A N -0.624 122.174 122.820 -0.036 0.000 1.865 63 A HA -0.276 4.045 4.320 0.001 0.000 0.217 63 A C 2.317 179.877 177.584 -0.039 0.000 1.191 63 A CA 2.685 54.704 52.037 -0.029 0.000 0.623 63 A CB -1.106 17.875 19.000 -0.031 0.000 0.826 63 A HN 0.624 nan 8.150 nan 0.000 0.444 64 T N -1.888 112.635 114.554 -0.051 0.000 2.867 64 T HA -0.159 4.192 4.350 0.001 0.000 0.268 64 T C 1.728 176.414 174.700 -0.023 0.000 1.057 64 T CA 1.650 63.718 62.100 -0.053 0.000 1.136 64 T CB -0.348 68.485 68.868 -0.058 0.000 0.874 64 T HN 0.628 nan 8.240 nan 0.000 0.466 65 E N 1.330 121.519 120.200 -0.019 0.000 2.023 65 E HA -0.162 4.189 4.350 0.001 0.000 0.196 65 E C 2.523 179.130 176.600 0.011 0.000 1.003 65 E CA 1.308 57.704 56.400 -0.006 0.000 0.809 65 E CB -0.652 29.040 29.700 -0.014 0.000 0.755 65 E HN 0.644 nan 8.360 nan 0.000 0.449 66 A N 1.322 124.149 122.820 0.012 0.000 1.884 66 A HA -0.232 4.089 4.320 0.001 0.000 0.219 66 A C 2.299 179.921 177.584 0.063 0.000 1.197 66 A CA 1.874 53.930 52.037 0.031 0.000 0.637 66 A CB -0.965 18.052 19.000 0.028 0.000 0.827 66 A HN 0.378 nan 8.150 nan 0.000 0.450 67 L N -1.213 120.049 121.223 0.064 0.000 2.046 67 L HA -0.210 4.131 4.340 0.001 0.000 0.208 67 L C 3.090 180.080 176.870 0.201 0.000 1.077 67 L CA 1.189 56.118 54.840 0.148 0.000 0.747 67 L CB -0.670 41.373 42.059 -0.028 0.000 0.896 67 L HN 0.486 nan 8.230 nan 0.000 0.432 68 A N -0.211 122.669 122.820 0.100 0.000 1.897 68 A HA -0.128 4.192 4.320 0.001 0.000 0.215 68 A C 2.301 179.925 177.584 0.067 0.000 1.181 68 A CA 1.045 53.135 52.037 0.088 0.000 0.620 68 A CB -0.223 18.804 19.000 0.045 0.000 0.821 68 A HN 0.188 nan 8.150 nan 0.000 0.443 69 K N 0.400 120.828 120.400 0.048 0.000 2.152 69 K HA -0.127 4.193 4.320 0.001 0.000 0.206 69 K C 2.248 178.866 176.600 0.031 0.000 1.048 69 K CA 1.336 57.642 56.287 0.031 0.000 0.933 69 K CB -0.629 31.885 32.500 0.023 0.000 0.721 69 K HN 0.522 nan 8.250 nan 0.000 0.447 70 S N 0.123 115.853 115.700 0.050 0.000 2.402 70 S HA -0.158 4.312 4.470 0.001 0.000 0.233 70 S C 1.661 176.254 174.600 -0.012 0.000 1.030 70 S CA 2.021 60.239 58.200 0.030 0.000 1.003 70 S CB -0.417 62.827 63.200 0.073 0.000 0.813 70 S HN 0.550 nan 8.310 nan 0.000 0.477 71 G N 0.018 108.821 108.800 0.005 0.000 2.220 71 G HA2 -0.400 3.560 3.960 0.001 0.000 0.269 71 G HA3 -0.400 3.560 3.960 0.001 0.000 0.269 71 G C 1.028 175.869 174.900 -0.098 0.000 0.977 71 G CA 1.261 46.346 45.100 -0.024 0.000 0.634 71 G HN 1.146 nan 8.290 nan 0.000 0.539 72 K N -1.093 119.176 120.400 -0.219 0.000 2.283 72 K HA 0.364 4.685 4.320 0.001 0.000 0.202 72 K C 0.801 177.030 176.600 -0.618 0.000 1.048 72 K CA 1.520 57.514 56.287 -0.489 0.000 0.948 72 K CB -0.296 31.757 32.500 -0.745 0.000 0.742 72 K HN 0.738 nan 8.250 nan 0.000 0.458 73 Y N -0.308 119.988 120.300 -0.007 0.000 2.468 73 Y HA 0.325 4.875 4.550 0.001 0.000 0.342 73 Y C 0.655 176.550 175.900 -0.009 0.000 1.021 73 Y CA -1.542 56.552 58.100 -0.009 0.000 1.079 73 Y CB 2.139 40.591 38.460 -0.013 0.000 1.226 73 Y HN 0.031 nan 8.280 nan 0.000 0.460 74 D N 1.307 121.793 120.400 0.144 0.000 2.323 74 D HA 0.275 4.916 4.640 0.001 0.000 0.209 74 D C 0.096 176.436 176.300 0.067 0.000 0.973 74 D CA 0.817 54.862 54.000 0.075 0.000 0.874 74 D CB 0.510 41.340 40.800 0.051 0.000 0.930 74 D HN 0.547 nan 8.370 nan 0.000 0.521 75 A N -0.140 122.728 122.820 0.081 0.000 2.581 75 A HA 0.449 4.770 4.320 0.001 0.000 0.294 75 A C -1.559 176.025 177.584 0.000 0.000 1.035 75 A CA -0.625 51.434 52.037 0.036 0.000 0.684 75 A CB 1.173 20.184 19.000 0.018 0.000 1.282 75 A HN -0.110 nan 8.150 nan 0.000 0.417 76 V N 1.283 121.179 119.914 -0.030 0.000 2.487 76 V HA 0.545 4.666 4.120 0.001 0.000 0.298 76 V C -0.287 175.762 176.094 -0.075 0.000 1.028 76 V CA -0.660 61.587 62.300 -0.087 0.000 0.860 76 V CB 1.664 33.429 31.823 -0.096 0.000 0.991 76 V HN 0.784 nan 8.190 nan 0.000 0.427 77 V N 4.043 123.895 119.914 -0.103 0.000 2.383 77 V HA 0.657 4.778 4.120 0.001 0.000 0.275 77 V C 0.568 176.583 176.094 -0.131 0.000 1.036 77 V CA -0.384 61.857 62.300 -0.099 0.000 0.889 77 V CB 1.451 33.213 31.823 -0.101 0.000 0.985 77 V HN 0.981 nan 8.190 nan 0.000 0.459 78 A N 6.628 129.374 122.820 -0.123 0.000 2.253 78 A HA 0.768 5.089 4.320 0.001 0.000 0.316 78 A C -0.888 176.573 177.584 -0.205 0.000 1.327 78 A CA -0.368 51.577 52.037 -0.154 0.000 0.917 78 A CB 0.177 19.105 19.000 -0.120 0.000 1.162 78 A HN 0.608 nan 8.150 nan 0.000 0.535 79 L N 2.325 123.423 121.223 -0.208 0.000 2.307 79 L HA 0.871 5.212 4.340 0.001 0.000 0.284 79 L C 0.607 177.367 176.870 -0.183 0.000 1.023 79 L CA 0.173 54.889 54.840 -0.208 0.000 0.810 79 L CB 1.481 43.415 42.059 -0.207 0.000 1.231 79 L HN 0.937 nan 8.230 nan 0.000 0.423 80 G N 1.006 109.703 108.800 -0.172 0.000 2.466 80 G HA2 0.517 4.478 3.960 0.001 0.000 0.291 80 G HA3 0.517 4.478 3.960 0.001 0.000 0.291 80 G C -1.586 173.248 174.900 -0.109 0.000 1.460 80 G CA -0.455 44.577 45.100 -0.115 0.000 0.791 80 G HN 0.370 nan 8.290 nan 0.000 0.505 81 T N -0.098 114.416 114.554 -0.067 0.000 2.861 81 T HA 0.610 4.961 4.350 0.001 0.000 0.287 81 T C -0.814 173.843 174.700 -0.072 0.000 1.003 81 T CA -0.348 61.719 62.100 -0.056 0.000 0.977 81 T CB 1.781 70.636 68.868 -0.022 0.000 0.996 81 T HN 0.680 nan 8.240 nan 0.000 0.448 82 V N 5.093 124.992 119.914 -0.025 0.000 2.398 82 V HA 0.460 4.580 4.120 0.001 0.000 0.282 82 V C -0.312 175.894 176.094 0.186 0.000 1.014 82 V CA -0.738 61.570 62.300 0.013 0.000 0.838 82 V CB 0.978 32.772 31.823 -0.049 0.000 1.018 82 V HN 0.784 nan 8.190 nan 0.000 0.432 83 I N 3.900 124.538 120.570 0.114 0.000 2.385 83 I HA 0.471 4.642 4.170 0.001 0.000 0.294 83 I C 0.724 176.911 176.117 0.117 0.000 0.988 83 I CA -0.559 60.801 61.300 0.099 0.000 1.265 83 I CB 1.285 39.286 38.000 0.002 0.000 1.388 83 I HN 0.565 nan 8.210 nan 0.000 0.480 84 R N 4.068 124.467 120.500 -0.170 0.000 2.489 84 R HA 0.340 4.681 4.340 0.001 0.000 0.287 84 R C 0.173 176.385 176.300 -0.146 0.000 1.053 84 R CA 0.143 55.983 56.100 -0.435 0.000 1.036 84 R CB 0.656 30.382 30.300 -0.957 0.000 0.966 84 R HN 0.878 nan 8.270 nan 0.000 0.432 85 G N 1.320 110.102 108.800 -0.030 0.000 2.990 85 G HA2 0.322 4.283 3.960 0.001 0.000 0.208 85 G HA3 0.322 4.283 3.960 0.001 0.000 0.208 85 G C 0.550 175.446 174.900 -0.008 0.000 1.334 85 G CA -0.312 44.792 45.100 0.007 0.000 1.024 85 G HN 0.679 nan 8.290 nan 0.000 0.574 86 G N -1.153 107.656 108.800 0.014 0.000 2.484 86 G HA2 0.263 4.224 3.960 0.001 0.000 0.218 86 G HA3 0.263 4.224 3.960 0.001 0.000 0.218 86 G C 0.962 175.879 174.900 0.029 0.000 1.130 86 G CA 1.688 46.794 45.100 0.010 0.000 0.784 86 G HN 0.960 nan 8.290 nan 0.000 0.543 87 T N -3.782 110.810 114.554 0.064 0.000 2.938 87 T HA 0.629 4.980 4.350 0.001 0.000 0.285 87 T C 1.027 175.804 174.700 0.128 0.000 1.028 87 T CA 0.065 62.222 62.100 0.095 0.000 1.005 87 T CB 1.964 70.901 68.868 0.116 0.000 1.157 87 T HN 0.191 nan 8.240 nan 0.000 0.550 88 A N -0.430 122.471 122.820 0.134 0.000 2.276 88 A HA 0.090 4.411 4.320 0.001 0.000 0.212 88 A C 1.802 179.456 177.584 0.116 0.000 1.230 88 A CA 0.262 52.355 52.037 0.093 0.000 0.844 88 A CB -1.450 17.570 19.000 0.034 0.000 0.860 88 A HN 1.048 nan 8.150 nan 0.000 0.486 89 H N -0.721 118.435 119.070 0.143 0.000 2.387 89 H HA -0.233 4.323 4.556 -0.000 0.000 0.299 89 H C 1.729 177.124 175.328 0.111 0.000 1.099 89 H CA 2.166 58.315 56.048 0.167 0.000 1.315 89 H CB -0.237 29.603 29.762 0.130 0.000 1.380 89 H HN 0.618 nan 8.280 nan 0.000 0.513 90 F N 1.944 121.892 119.950 -0.003 0.000 2.115 90 F HA -0.252 4.276 4.527 0.001 0.000 0.300 90 F C 2.417 178.120 175.800 -0.161 0.000 1.092 90 F CA 2.126 60.082 58.000 -0.075 0.000 1.245 90 F CB -0.310 38.669 39.000 -0.035 0.000 0.995 90 F HN 0.152 nan 8.300 nan 0.000 0.481 91 E N -0.488 119.572 120.200 -0.233 0.000 2.058 91 E HA -0.223 4.127 4.350 0.001 0.000 0.194 91 E C 1.944 178.236 176.600 -0.513 0.000 0.997 91 E CA 2.120 58.237 56.400 -0.471 0.000 0.801 91 E CB -0.496 28.840 29.700 -0.608 0.000 0.746 91 E HN 0.631 nan 8.360 nan 0.000 0.450 92 Y N -1.155 119.032 120.300 -0.188 0.000 2.420 92 Y HA -0.008 4.546 4.550 0.007 0.000 0.292 92 Y C 2.094 177.888 175.900 -0.176 0.000 1.119 92 Y CA 0.346 58.350 58.100 -0.160 0.000 1.229 92 Y CB -0.490 37.880 38.460 -0.151 0.000 1.026 92 Y HN -0.078 nan 8.280 nan 0.000 0.554 93 V N 0.153 119.949 119.914 -0.198 0.000 2.216 93 V HA -0.312 3.808 4.120 0.001 0.000 0.243 93 V C 2.576 178.633 176.094 -0.061 0.000 1.044 93 V CA 2.025 64.251 62.300 -0.123 0.000 0.995 93 V CB -1.420 30.256 31.823 -0.245 0.000 0.633 93 V HN 0.396 nan 8.190 nan 0.000 0.446 94 A N 0.310 122.973 122.820 -0.262 0.000 1.978 94 A HA -0.100 4.221 4.320 0.001 0.000 0.220 94 A C 2.297 179.822 177.584 -0.097 0.000 1.170 94 A CA 2.067 53.972 52.037 -0.221 0.000 0.636 94 A CB -1.183 17.510 19.000 -0.511 0.000 0.810 94 A HN 0.578 nan 8.150 nan 0.000 0.448 95 G N -0.518 108.213 108.800 -0.116 0.000 2.505 95 G HA2 0.085 4.046 3.960 0.001 0.000 0.214 95 G HA3 0.085 4.046 3.960 0.001 0.000 0.214 95 G C 1.540 176.458 174.900 0.030 0.000 1.237 95 G CA 0.969 46.045 45.100 -0.040 0.000 0.802 95 G HN 0.753 nan 8.290 nan 0.000 0.549 96 G N 0.554 109.417 108.800 0.105 0.000 2.564 96 G HA2 0.138 4.098 3.960 0.001 0.000 0.216 96 G HA3 0.138 4.098 3.960 0.001 0.000 0.216 96 G C 1.630 176.557 174.900 0.045 0.000 1.124 96 G CA 1.541 46.719 45.100 0.129 0.000 0.764 96 G HN 0.702 nan 8.290 nan 0.000 0.550 97 A N 0.170 123.031 122.820 0.068 0.000 1.920 97 A HA 0.257 4.577 4.320 0.001 0.000 0.209 97 A C 2.520 180.189 177.584 0.143 0.000 1.229 97 A CA 1.536 53.614 52.037 0.068 0.000 0.671 97 A CB -0.664 18.388 19.000 0.086 0.000 0.886 97 A HN 0.368 nan 8.150 nan 0.000 0.461 98 S N 0.705 116.499 115.700 0.157 0.000 2.353 98 S HA -0.245 4.225 4.470 0.001 0.000 0.222 98 S C 1.768 176.335 174.600 -0.056 0.000 1.035 98 S CA 2.145 60.360 58.200 0.026 0.000 1.025 98 S CB -0.667 62.405 63.200 -0.212 0.000 0.902 98 S HN 0.701 nan 8.310 nan 0.000 0.440 99 N N 0.422 119.097 118.700 -0.042 0.000 2.171 99 N HA 0.062 4.803 4.740 0.001 0.000 0.184 99 N C 2.055 177.550 175.510 -0.026 0.000 1.021 99 N CA 0.810 53.835 53.050 -0.042 0.000 0.854 99 N CB -0.626 37.845 38.487 -0.028 0.000 0.994 99 N HN 0.503 nan 8.380 nan 0.000 0.426 100 G N 1.718 110.506 108.800 -0.020 0.000 2.514 100 G HA2 -0.245 3.715 3.960 0.001 0.000 0.217 100 G HA3 -0.245 3.715 3.960 0.001 0.000 0.217 100 G C 1.438 176.326 174.900 -0.020 0.000 1.198 100 G CA 0.678 45.756 45.100 -0.037 0.000 0.780 100 G HN 0.129 nan 8.290 nan 0.000 0.565 101 L N 0.704 121.934 121.223 0.011 0.000 2.012 101 L HA -0.117 4.224 4.340 0.001 0.000 0.210 101 L C 3.480 180.362 176.870 0.019 0.000 1.073 101 L CA 1.186 56.047 54.840 0.035 0.000 0.748 101 L CB -0.524 41.608 42.059 0.122 0.000 0.891 101 L HN 0.330 nan 8.230 nan 0.000 0.431 102 A N -0.920 121.900 122.820 -0.001 0.000 1.908 102 A HA -0.268 4.052 4.320 0.001 0.000 0.218 102 A C 2.539 180.110 177.584 -0.021 0.000 1.181 102 A CA 2.232 54.252 52.037 -0.027 0.000 0.627 102 A CB -0.792 18.166 19.000 -0.070 0.000 0.818 102 A HN 0.396 nan 8.150 nan 0.000 0.445 103 S N -0.711 114.977 115.700 -0.021 0.000 2.343 103 S HA -0.150 4.321 4.470 0.001 0.000 0.219 103 S C 1.940 176.533 174.600 -0.012 0.000 1.033 103 S CA 1.689 59.878 58.200 -0.018 0.000 1.014 103 S CB -0.640 62.548 63.200 -0.019 0.000 0.915 103 S HN 0.331 nan 8.310 nan 0.000 0.435 104 V N 2.405 122.312 119.914 -0.011 0.000 2.277 104 V HA -0.297 3.824 4.120 0.001 0.000 0.253 104 V C 2.834 178.927 176.094 -0.002 0.000 1.067 104 V CA 2.186 64.482 62.300 -0.007 0.000 1.047 104 V CB -1.455 30.363 31.823 -0.009 0.000 0.649 104 V HN 0.650 nan 8.190 nan 0.000 0.447 105 A N -0.916 121.904 122.820 -0.000 0.000 1.902 105 A HA -0.333 3.988 4.320 0.001 0.000 0.217 105 A C 2.263 179.847 177.584 -0.000 0.000 1.181 105 A CA 2.251 54.290 52.037 0.003 0.000 0.623 105 A CB -0.598 18.405 19.000 0.005 0.000 0.818 105 A HN 0.662 nan 8.150 nan 0.000 0.443 106 Q N -0.655 119.142 119.800 -0.005 0.000 2.124 106 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 106 Q C 1.031 177.029 176.000 -0.004 0.000 0.977 106 Q CA 1.877 57.676 55.803 -0.007 0.000 0.850 106 Q CB -0.112 28.620 28.738 -0.011 0.000 0.901 106 Q HN 0.622 nan 8.270 nan 0.000 0.429 107 D N -0.231 120.167 120.400 -0.003 0.000 2.162 107 D HA -0.090 4.551 4.640 0.001 0.000 0.205 107 D C 1.998 178.299 176.300 0.001 0.000 0.964 107 D CA 1.509 55.507 54.000 -0.002 0.000 0.847 107 D CB -0.235 40.563 40.800 -0.003 0.000 0.988 107 D HN 0.337 nan 8.370 nan 0.000 0.480 108 S N -0.556 115.146 115.700 0.004 0.000 2.527 108 S HA 0.175 4.646 4.470 0.001 0.000 0.222 108 S C 1.904 176.510 174.600 0.009 0.000 0.985 108 S CA 0.988 59.193 58.200 0.008 0.000 0.921 108 S CB 0.006 63.215 63.200 0.014 0.000 0.772 108 S HN 0.320 nan 8.310 nan 0.000 0.529 109 G N 0.507 109.311 108.800 0.006 0.000 2.196 109 G HA2 -0.275 3.686 3.960 0.001 0.000 0.268 109 G HA3 -0.275 3.686 3.960 0.001 0.000 0.268 109 G C 0.151 175.057 174.900 0.010 0.000 0.975 109 G CA 0.397 45.501 45.100 0.006 0.000 0.648 109 G HN 0.795 nan 8.290 nan 0.000 0.538 110 V N 2.040 121.963 119.914 0.015 0.000 2.583 110 V HA 0.407 4.528 4.120 0.001 0.000 0.287 110 V C -1.483 174.621 176.094 0.016 0.000 1.051 110 V CA -1.370 60.942 62.300 0.021 0.000 1.010 110 V CB 1.311 33.153 31.823 0.033 0.000 0.988 110 V HN 0.113 nan 8.190 nan 0.000 0.478 111 P HA 0.206 nan 4.420 nan 0.000 0.271 111 P C -0.843 176.463 177.300 0.011 0.000 1.220 111 P CA 0.034 63.141 63.100 0.012 0.000 0.768 111 P CB 0.599 32.306 31.700 0.012 0.000 0.848 112 V N 3.168 123.091 119.914 0.014 0.000 2.409 112 V HA 0.590 4.711 4.120 0.001 0.000 0.291 112 V C 0.246 176.362 176.094 0.037 0.000 1.020 112 V CA -0.903 61.407 62.300 0.016 0.000 0.848 112 V CB 1.502 33.338 31.823 0.021 0.000 0.990 112 V HN 0.602 nan 8.190 nan 0.000 0.430 113 A N 4.521 127.355 122.820 0.024 0.000 2.289 113 A HA 0.654 4.974 4.320 0.001 0.000 0.298 113 A C -0.659 176.967 177.584 0.070 0.000 1.208 113 A CA -0.267 51.794 52.037 0.040 0.000 0.845 113 A CB 0.095 19.095 19.000 0.001 0.000 1.125 113 A HN 0.784 nan 8.150 nan 0.000 0.517 114 F N 3.744 123.672 119.950 -0.037 0.000 2.499 114 F HA 0.477 5.005 4.527 0.000 0.000 0.353 114 F C 1.042 176.821 175.800 -0.035 0.000 1.196 114 F CA -0.409 57.569 58.000 -0.037 0.000 1.244 114 F CB 0.331 39.312 39.000 -0.032 0.000 1.577 114 F HN 0.509 nan 8.300 nan 0.000 0.614 115 G N 4.972 113.583 108.800 -0.314 0.000 4.198 115 G HA2 0.444 4.405 3.960 0.001 0.000 0.282 115 G HA3 0.444 4.405 3.960 0.001 0.000 0.282 115 G C -1.130 173.510 174.900 -0.434 0.000 1.262 115 G CA -0.288 44.639 45.100 -0.287 0.000 1.473 115 G HN 0.337 nan 8.290 nan 0.000 0.624 116 V N 1.834 121.271 119.914 -0.796 0.000 2.357 116 V HA 0.362 4.483 4.120 0.001 0.000 0.284 116 V C 0.380 176.270 176.094 -0.340 0.000 1.018 116 V CA -0.956 60.959 62.300 -0.642 0.000 0.841 116 V CB 1.469 32.746 31.823 -0.909 0.000 0.991 116 V HN 0.300 nan 8.190 nan 0.000 0.437 117 L N 4.711 125.840 121.223 -0.157 0.000 2.416 117 L HA 0.408 4.749 4.340 0.001 0.000 0.272 117 L C 0.496 177.379 176.870 0.022 0.000 1.161 117 L CA 0.241 55.059 54.840 -0.037 0.000 0.845 117 L CB 1.047 43.097 42.059 -0.016 0.000 1.119 117 L HN 0.826 nan 8.230 nan 0.000 0.464 118 T N -1.438 113.178 114.554 0.102 0.000 3.226 118 T HA 0.351 4.702 4.350 0.001 0.000 0.378 118 T C -0.056 174.790 174.700 0.243 0.000 1.380 118 T CA -0.836 61.391 62.100 0.213 0.000 1.396 118 T CB 0.662 69.656 68.868 0.209 0.000 1.044 118 T HN 0.674 nan 8.240 nan 0.000 0.586 119 T N -0.813 113.852 114.554 0.184 0.000 2.937 119 T HA 0.576 4.927 4.350 0.001 0.000 0.283 119 T C 0.544 175.211 174.700 -0.054 0.000 1.012 119 T CA -0.831 61.306 62.100 0.062 0.000 0.997 119 T CB 1.874 70.762 68.868 0.032 0.000 1.136 119 T HN 0.142 nan 8.240 nan 0.000 0.551 120 E N 0.261 120.403 120.200 -0.097 0.000 2.307 120 E HA 0.177 4.528 4.350 0.001 0.000 0.195 120 E C 0.825 177.355 176.600 -0.117 0.000 0.975 120 E CA 0.351 56.648 56.400 -0.172 0.000 0.878 120 E CB 0.377 29.995 29.700 -0.136 0.000 0.845 120 E HN 0.771 nan 8.360 nan 0.000 0.488 121 S N -0.682 114.980 115.700 -0.064 0.000 2.627 121 S HA 0.387 4.858 4.470 0.001 0.000 0.283 121 S C 0.767 175.353 174.600 -0.023 0.000 1.127 121 S CA -0.703 57.470 58.200 -0.045 0.000 0.863 121 S CB 1.011 64.189 63.200 -0.037 0.000 1.121 121 S HN -0.150 nan 8.310 nan 0.000 0.479 122 I N 1.136 121.693 120.570 -0.022 0.000 2.286 122 I HA -0.053 4.118 4.170 0.001 0.000 0.248 122 I C 2.649 178.770 176.117 0.006 0.000 1.115 122 I CA 1.714 63.008 61.300 -0.010 0.000 1.392 122 I CB -0.901 37.080 38.000 -0.033 0.000 1.065 122 I HN 0.953 nan 8.210 nan 0.000 0.418 123 E N 1.257 121.455 120.200 -0.002 0.000 2.065 123 E HA -0.303 4.048 4.350 0.001 0.000 0.201 123 E C 2.155 178.764 176.600 0.015 0.000 1.016 123 E CA 1.986 58.390 56.400 0.007 0.000 0.818 123 E CB -0.327 29.372 29.700 -0.002 0.000 0.749 123 E HN 0.572 nan 8.360 nan 0.000 0.453 124 Q N -0.393 119.412 119.800 0.008 0.000 2.084 124 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 124 Q C 2.290 178.303 176.000 0.022 0.000 0.978 124 Q CA 1.433 57.243 55.803 0.012 0.000 0.844 124 Q CB -0.288 28.453 28.738 0.005 0.000 0.898 124 Q HN 0.454 nan 8.270 nan 0.000 0.426 125 A N 1.341 124.178 122.820 0.027 0.000 1.883 125 A HA -0.199 4.122 4.320 0.001 0.000 0.217 125 A C 2.020 179.633 177.584 0.048 0.000 1.186 125 A CA 1.333 53.392 52.037 0.037 0.000 0.624 125 A CB -0.673 18.353 19.000 0.043 0.000 0.822 125 A HN 0.306 nan 8.150 nan 0.000 0.444 126 I N -0.034 120.574 120.570 0.062 0.000 2.335 126 I HA -0.243 3.928 4.170 0.001 0.000 0.251 126 I C 2.180 178.325 176.117 0.047 0.000 1.129 126 I CA 1.630 62.975 61.300 0.075 0.000 1.402 126 I CB -1.597 36.457 38.000 0.090 0.000 1.069 126 I HN 0.482 nan 8.210 nan 0.000 0.424 127 E N 0.754 120.974 120.200 0.034 0.000 2.150 127 E HA -0.157 4.193 4.350 0.001 0.000 0.193 127 E C 2.013 178.625 176.600 0.020 0.000 0.985 127 E CA 0.821 57.236 56.400 0.024 0.000 0.814 127 E CB 0.019 29.731 29.700 0.019 0.000 0.752 127 E HN 0.479 nan 8.360 nan 0.000 0.466 128 R N -0.505 120.007 120.500 0.020 0.000 2.362 128 R HA 0.217 4.557 4.340 0.001 0.000 0.227 128 R C 0.930 177.234 176.300 0.007 0.000 0.905 128 R CA 0.264 56.372 56.100 0.013 0.000 1.067 128 R CB 0.788 31.097 30.300 0.014 0.000 1.078 128 R HN -0.070 nan 8.270 nan 0.000 0.516 129 A N 0.608 123.436 122.820 0.012 0.000 2.577 129 A HA 0.433 4.754 4.320 0.001 0.000 0.280 129 A C 0.753 178.335 177.584 -0.003 0.000 1.331 129 A CA 0.257 52.296 52.037 0.004 0.000 0.935 129 A CB 0.034 19.044 19.000 0.017 0.000 1.082 129 A HN 0.300 nan 8.150 nan 0.000 0.525 130 G N -0.693 108.107 108.800 -0.001 0.000 2.245 130 G HA2 -0.008 3.952 3.960 0.001 0.000 0.130 130 G HA3 -0.008 3.952 3.960 0.001 0.000 0.130 130 G C 0.228 175.129 174.900 0.002 0.000 1.040 130 G CA 0.562 45.660 45.100 -0.004 0.000 0.713 130 G HN 1.362 nan 8.290 nan 0.000 0.488 131 T N -3.211 111.348 114.554 0.008 0.000 2.442 131 T HA 0.507 4.858 4.350 0.001 0.000 0.196 131 T C 1.583 176.288 174.700 0.009 0.000 0.744 131 T CA 0.669 62.775 62.100 0.010 0.000 1.320 131 T CB 0.392 69.271 68.868 0.017 0.000 1.899 131 T HN 0.065 nan 8.240 nan 0.000 0.464 132 K N 1.429 121.835 120.400 0.011 0.000 2.077 132 K HA -0.041 4.279 4.320 0.001 0.000 0.213 132 K C 1.794 178.398 176.600 0.008 0.000 1.051 132 K CA 1.789 58.082 56.287 0.009 0.000 0.929 132 K CB -0.597 31.909 32.500 0.010 0.000 0.715 132 K HN 0.597 nan 8.250 nan 0.000 0.451 133 A N 1.148 123.974 122.820 0.010 0.000 2.797 133 A HA 0.425 4.746 4.320 0.001 0.000 0.287 133 A C 0.670 178.259 177.584 0.007 0.000 1.369 133 A CA 0.308 52.351 52.037 0.009 0.000 0.968 133 A CB -0.717 18.290 19.000 0.012 0.000 1.069 133 A HN 0.433 nan 8.150 nan 0.000 0.571 134 G N 0.441 109.244 108.800 0.005 0.000 2.601 134 G HA2 -0.253 3.708 3.960 0.001 0.000 0.252 134 G HA3 -0.253 3.708 3.960 0.001 0.000 0.252 134 G C -0.218 174.681 174.900 -0.001 0.000 1.294 134 G CA 0.040 45.141 45.100 0.002 0.000 0.912 134 G HN 0.825 nan 8.290 nan 0.000 0.574 135 N N 0.426 119.123 118.700 -0.005 0.000 2.617 135 N HA 0.269 5.010 4.740 0.001 0.000 0.263 135 N C 1.123 176.623 175.510 -0.017 0.000 1.074 135 N CA -0.506 52.536 53.050 -0.012 0.000 0.841 135 N CB 1.162 39.640 38.487 -0.015 0.000 1.221 135 N HN 0.555 nan 8.380 nan 0.000 0.529 136 K N 1.145 121.534 120.400 -0.019 0.000 2.281 136 K HA -0.093 4.228 4.320 0.001 0.000 0.203 136 K C 1.459 178.033 176.600 -0.045 0.000 1.046 136 K CA 1.101 57.373 56.287 -0.026 0.000 0.938 136 K CB 0.091 32.573 32.500 -0.031 0.000 0.737 136 K HN 0.614 nan 8.250 nan 0.000 0.458 137 G N 1.123 109.893 108.800 -0.050 0.000 2.484 137 G HA2 -0.255 3.705 3.960 0.001 0.000 0.215 137 G HA3 -0.255 3.705 3.960 0.001 0.000 0.215 137 G C 1.613 176.483 174.900 -0.050 0.000 1.219 137 G CA 1.014 46.076 45.100 -0.063 0.000 0.791 137 G HN 0.355 nan 8.290 nan 0.000 0.550 138 A N 0.529 123.327 122.820 -0.037 0.000 1.940 138 A HA -0.074 4.247 4.320 0.001 0.000 0.219 138 A C 2.177 179.748 177.584 -0.022 0.000 1.176 138 A CA 2.156 54.176 52.037 -0.028 0.000 0.631 138 A CB -0.476 18.512 19.000 -0.021 0.000 0.814 138 A HN 0.547 nan 8.150 nan 0.000 0.446 139 E N -0.132 120.056 120.200 -0.019 0.000 2.072 139 E HA -0.098 4.253 4.350 0.001 0.000 0.191 139 E C 2.124 178.718 176.600 -0.010 0.000 0.985 139 E CA 0.983 57.377 56.400 -0.010 0.000 0.801 139 E CB -0.266 29.432 29.700 -0.004 0.000 0.750 139 E HN 0.525 nan 8.360 nan 0.000 0.452 140 A N 1.267 124.075 122.820 -0.021 0.000 1.933 140 A HA -0.080 4.240 4.320 0.001 0.000 0.218 140 A C 2.399 179.968 177.584 -0.024 0.000 1.175 140 A CA 1.733 53.757 52.037 -0.022 0.000 0.628 140 A CB -0.743 18.227 19.000 -0.050 0.000 0.814 140 A HN 0.422 nan 8.150 nan 0.000 0.444 141 A N -0.650 122.150 122.820 -0.034 0.000 1.902 141 A HA -0.026 4.294 4.320 0.001 0.000 0.217 141 A C 2.033 179.606 177.584 -0.019 0.000 1.181 141 A CA 1.753 53.770 52.037 -0.033 0.000 0.623 141 A CB -0.519 18.459 19.000 -0.037 0.000 0.818 141 A HN 0.393 nan 8.150 nan 0.000 0.443 142 L N 0.363 121.578 121.223 -0.013 0.000 2.027 142 L HA -0.125 4.216 4.340 0.001 0.000 0.206 142 L C 3.013 179.881 176.870 -0.003 0.000 1.074 142 L CA 2.597 57.433 54.840 -0.007 0.000 0.745 142 L CB -1.387 40.669 42.059 -0.005 0.000 0.898 142 L HN 0.650 nan 8.230 nan 0.000 0.433 143 T N -3.311 111.243 114.554 0.000 0.000 2.849 143 T HA -0.172 4.179 4.350 0.001 0.000 0.270 143 T C 1.896 176.599 174.700 0.005 0.000 1.066 143 T CA 1.048 63.152 62.100 0.006 0.000 1.130 143 T CB -0.579 68.297 68.868 0.014 0.000 0.864 143 T HN 0.257 nan 8.240 nan 0.000 0.481 144 A N 2.153 124.973 122.820 -0.000 0.000 1.845 144 A HA 0.121 4.442 4.320 0.001 0.000 0.215 144 A C 2.448 180.032 177.584 0.001 0.000 1.195 144 A CA 1.510 53.546 52.037 -0.001 0.000 0.616 144 A CB -1.009 17.984 19.000 -0.012 0.000 0.832 144 A HN 0.518 nan 8.150 nan 0.000 0.443 145 L N -0.830 120.393 121.223 -0.001 0.000 1.971 145 L HA -0.274 4.067 4.340 0.001 0.000 0.215 145 L C 2.735 179.607 176.870 0.003 0.000 1.072 145 L CA 2.153 56.994 54.840 0.002 0.000 0.758 145 L CB -0.755 41.305 42.059 0.000 0.000 0.889 145 L HN 0.621 nan 8.230 nan 0.000 0.433 146 E N -0.216 119.985 120.200 0.003 0.000 2.097 146 E HA -0.284 4.066 4.350 0.001 0.000 0.196 146 E C 2.351 178.954 176.600 0.004 0.000 1.000 146 E CA 1.455 57.857 56.400 0.003 0.000 0.804 146 E CB 0.058 29.760 29.700 0.003 0.000 0.740 146 E HN 0.295 nan 8.360 nan 0.000 0.454 147 M N 0.379 119.982 119.600 0.005 0.000 2.108 147 M HA -0.169 4.312 4.480 0.001 0.000 0.261 147 M C 2.354 178.657 176.300 0.007 0.000 1.066 147 M CA 1.268 56.572 55.300 0.006 0.000 1.107 147 M CB -0.863 31.741 32.600 0.007 0.000 1.356 147 M HN 0.258 nan 8.290 nan 0.000 0.406 148 I N 0.624 121.198 120.570 0.008 0.000 2.113 148 I HA -0.396 3.775 4.170 0.001 0.000 0.242 148 I C 2.012 178.134 176.117 0.007 0.000 1.064 148 I CA 1.486 62.792 61.300 0.009 0.000 1.320 148 I CB -0.691 37.316 38.000 0.011 0.000 1.028 148 I HN 0.337 nan 8.210 nan 0.000 0.406 149 N N 0.377 119.080 118.700 0.006 0.000 2.142 149 N HA -0.103 4.637 4.740 0.001 0.000 0.186 149 N C 1.868 177.380 175.510 0.003 0.000 1.023 149 N CA 1.029 54.081 53.050 0.004 0.000 0.852 149 N CB -0.647 37.842 38.487 0.003 0.000 0.998 149 N HN 0.149 nan 8.380 nan 0.000 0.424 150 V N 1.596 121.512 119.914 0.003 0.000 2.324 150 V HA -0.208 3.912 4.120 0.001 0.000 0.250 150 V C 2.317 178.413 176.094 0.002 0.000 1.060 150 V CA 1.334 63.635 62.300 0.002 0.000 1.042 150 V CB -0.552 31.272 31.823 0.002 0.000 0.650 150 V HN 0.243 nan 8.190 nan 0.000 0.450 151 L N -0.342 120.883 121.223 0.003 0.000 1.973 151 L HA -0.179 4.162 4.340 0.001 0.000 0.208 151 L C 2.603 179.474 176.870 0.003 0.000 1.073 151 L CA 2.048 56.890 54.840 0.003 0.000 0.746 151 L CB -0.704 41.358 42.059 0.005 0.000 0.891 151 L HN 0.260 nan 8.230 nan 0.000 0.433 152 K N 0.719 121.121 120.400 0.003 0.000 2.189 152 K HA -0.227 4.093 4.320 0.001 0.000 0.207 152 K C 1.354 177.955 176.600 0.002 0.000 1.046 152 K CA 1.522 57.811 56.287 0.003 0.000 0.928 152 K CB -0.113 32.389 32.500 0.003 0.000 0.720 152 K HN 0.326 nan 8.250 nan 0.000 0.458 153 A N 1.232 124.053 122.820 0.001 0.000 2.416 153 A HA 0.260 4.581 4.320 0.001 0.000 0.252 153 A C 0.099 177.683 177.584 0.000 0.000 1.353 153 A CA -0.118 51.919 52.037 0.001 0.000 0.996 153 A CB -0.756 18.245 19.000 0.001 0.000 0.961 153 A HN 0.380 nan 8.150 nan 0.000 0.523 154 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