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 1s56_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLLSRLRKRE PISIYDKIGG HEAIEVVVED FYVRVLADDQ LSAFFSGTNM DATA SEQUENCE SRLKGKQVEF FAAALGGPEP YTGAPMKQVH QGRGITMHHF SLVAGHLADA DATA SEQUENCE LTAAGVPSET ITEILGVIAP LAVDVTSG 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 2 G C 0.000 174.935 174.900 0.058 0.000 0.946 2 G CA 0.000 45.134 45.100 0.057 0.000 0.502 3 L N 1.537 122.800 121.223 0.067 0.000 1.971 3 L HA -0.141 4.193 4.340 -0.010 0.000 0.215 3 L C 2.827 179.717 176.870 0.034 0.000 1.072 3 L CA 1.654 56.526 54.840 0.053 0.000 0.758 3 L CB -0.149 41.933 42.059 0.038 0.000 0.889 3 L HN 0.638 nan 8.230 nan 0.000 0.433 4 L N -0.404 120.835 121.223 0.026 0.000 2.042 4 L HA -0.262 4.072 4.340 -0.010 0.000 0.210 4 L C 2.900 179.780 176.870 0.017 0.000 1.076 4 L CA 2.047 56.898 54.840 0.018 0.000 0.749 4 L CB -0.798 41.270 42.059 0.014 0.000 0.893 4 L HN 0.382 nan 8.230 nan 0.000 0.432 5 S N -0.753 114.959 115.700 0.020 0.000 2.383 5 S HA -0.198 4.266 4.470 -0.010 0.000 0.227 5 S C 2.251 176.861 174.600 0.017 0.000 1.026 5 S CA 0.999 59.209 58.200 0.016 0.000 0.981 5 S CB -0.162 63.048 63.200 0.016 0.000 0.818 5 S HN 0.344 nan 8.310 nan 0.000 0.472 6 R N 0.094 120.608 120.500 0.022 0.000 2.081 6 R HA 0.089 4.423 4.340 -0.010 0.000 0.235 6 R C 2.306 178.616 176.300 0.018 0.000 1.131 6 R CA 1.678 57.791 56.100 0.022 0.000 0.960 6 R CB -0.421 29.898 30.300 0.032 0.000 0.856 6 R HN 0.441 nan 8.270 nan 0.000 0.436 7 L N -0.543 120.691 121.223 0.018 0.000 2.217 7 L HA -0.080 4.254 4.340 -0.010 0.000 0.211 7 L C 2.396 179.272 176.870 0.010 0.000 1.107 7 L CA 0.877 55.725 54.840 0.013 0.000 0.783 7 L CB -0.183 41.883 42.059 0.012 0.000 0.919 7 L HN 0.077 nan 8.230 nan 0.000 0.442 8 R N 0.322 120.828 120.500 0.010 0.000 2.148 8 R HA -0.098 4.236 4.340 -0.010 0.000 0.227 8 R C 1.676 177.980 176.300 0.007 0.000 1.103 8 R CA 1.031 57.136 56.100 0.008 0.000 0.983 8 R CB 0.133 30.437 30.300 0.008 0.000 0.874 8 R HN 0.269 nan 8.270 nan 0.000 0.451 9 K N -0.350 120.054 120.400 0.008 0.000 2.374 9 K HA 0.158 4.472 4.320 -0.010 0.000 0.196 9 K C -0.108 176.495 176.600 0.006 0.000 1.023 9 K CA -0.051 56.240 56.287 0.006 0.000 1.103 9 K CB 0.590 33.094 32.500 0.006 0.000 0.848 9 K HN 0.042 nan 8.250 nan 0.000 0.528 10 R N 1.518 122.022 120.500 0.007 0.000 3.656 10 R HA -0.120 4.213 4.340 -0.010 0.000 0.297 10 R C -0.952 175.352 176.300 0.007 0.000 1.166 10 R CA 0.668 56.772 56.100 0.006 0.000 0.799 10 R CB -1.697 28.605 30.300 0.004 0.000 1.285 10 R HN 0.327 nan 8.270 nan 0.000 0.477 11 E N 1.825 122.030 120.200 0.009 0.000 2.313 11 E HA 0.273 4.617 4.350 -0.010 0.000 0.272 11 E C -1.892 174.715 176.600 0.012 0.000 1.038 11 E CA -1.925 54.481 56.400 0.010 0.000 0.863 11 E CB 0.810 30.516 29.700 0.010 0.000 1.060 11 E HN 0.016 nan 8.360 nan 0.000 0.402 12 P HA 0.172 nan 4.420 nan 0.000 0.271 12 P C 0.054 177.366 177.300 0.020 0.000 1.216 12 P CA -0.138 62.970 63.100 0.013 0.000 0.776 12 P CB 0.630 32.336 31.700 0.010 0.000 0.881 13 I N 1.923 122.505 120.570 0.020 0.000 2.668 13 I HA -0.070 4.094 4.170 -0.010 0.000 0.285 13 I C 1.472 177.611 176.117 0.036 0.000 1.168 13 I CA 0.469 61.786 61.300 0.028 0.000 1.424 13 I CB 0.182 38.194 38.000 0.019 0.000 1.377 13 I HN 0.432 nan 8.210 nan 0.000 0.560 14 S N 6.275 122.011 115.700 0.060 0.000 2.603 14 S HA 0.323 4.787 4.470 -0.010 0.000 0.268 14 S C 1.271 175.918 174.600 0.078 0.000 1.317 14 S CA -0.772 57.474 58.200 0.077 0.000 1.012 14 S CB 1.158 64.431 63.200 0.122 0.000 0.926 14 S HN 0.538 nan 8.310 nan 0.000 0.539 15 I N 0.598 121.212 120.570 0.073 0.000 2.151 15 I HA -0.232 3.932 4.170 -0.010 0.000 0.243 15 I C 2.322 178.491 176.117 0.086 0.000 1.080 15 I CA 2.152 63.489 61.300 0.063 0.000 1.339 15 I CB -0.676 37.359 38.000 0.059 0.000 1.039 15 I HN 0.853 nan 8.210 nan 0.000 0.409 16 Y N 2.182 122.484 120.300 0.002 0.000 2.096 16 Y HA -0.390 4.155 4.550 -0.007 0.000 0.278 16 Y C 2.276 178.180 175.900 0.007 0.000 1.192 16 Y CA 2.181 60.285 58.100 0.008 0.000 1.143 16 Y CB -0.433 38.036 38.460 0.016 0.000 0.963 16 Y HN 0.250 nan 8.280 nan 0.000 0.505 17 D N 0.010 120.411 120.400 0.001 0.000 2.097 17 D HA -0.174 4.460 4.640 -0.010 0.000 0.197 17 D C 2.065 178.309 176.300 -0.095 0.000 0.984 17 D CA 1.971 55.920 54.000 -0.086 0.000 0.826 17 D CB -0.382 40.437 40.800 0.031 0.000 0.973 17 D HN 0.640 nan 8.370 nan 0.000 0.460 18 K N 1.250 121.625 120.400 -0.042 0.000 2.362 18 K HA -0.075 4.239 4.320 -0.010 0.000 0.200 18 K C 2.055 178.619 176.600 -0.059 0.000 1.046 18 K CA 1.026 57.290 56.287 -0.038 0.000 0.952 18 K CB -0.370 32.120 32.500 -0.016 0.000 0.753 18 K HN 0.320 nan 8.250 nan 0.000 0.466 19 I N -4.139 116.380 120.570 -0.085 0.000 3.968 19 I HA 0.452 4.616 4.170 -0.010 0.000 0.328 19 I C 0.845 176.885 176.117 -0.129 0.000 1.290 19 I CA 0.054 61.297 61.300 -0.095 0.000 1.163 19 I CB 0.980 38.927 38.000 -0.088 0.000 1.024 19 I HN 0.210 nan 8.210 nan 0.000 0.413 20 G N 0.513 109.205 108.800 -0.179 0.000 2.147 20 G HA2 0.152 4.106 3.960 -0.010 0.000 0.128 20 G HA3 0.152 4.106 3.960 -0.010 0.000 0.128 20 G C 0.739 175.460 174.900 -0.298 0.000 1.026 20 G CA -0.294 44.695 45.100 -0.184 0.000 0.693 20 G HN 1.163 nan 8.290 nan 0.000 0.499 21 G N -0.029 108.416 108.800 -0.592 0.000 2.574 21 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.282 21 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.282 21 G C 0.680 175.247 174.900 -0.555 0.000 1.257 21 G CA 1.408 45.793 45.100 -1.191 0.000 0.956 21 G HN 1.830 nan 8.290 nan 0.000 0.560 22 H N 0.338 119.285 119.070 -0.206 0.000 2.352 22 H HA -0.015 4.535 4.556 -0.009 0.000 0.299 22 H C 2.549 177.900 175.328 0.039 0.000 1.097 22 H CA 2.688 58.808 56.048 0.120 0.000 1.311 22 H CB -0.061 29.808 29.762 0.179 0.000 1.377 22 H HN 0.592 nan 8.280 nan 0.000 0.504 23 E N -0.533 119.684 120.200 0.028 0.000 2.158 23 E HA 0.015 4.359 4.350 -0.010 0.000 0.191 23 E C 2.265 178.820 176.600 -0.076 0.000 0.982 23 E CA 0.744 57.141 56.400 -0.005 0.000 0.823 23 E CB -0.130 29.604 29.700 0.057 0.000 0.766 23 E HN 0.586 nan 8.360 nan 0.000 0.468 24 A N 0.594 123.354 122.820 -0.099 0.000 1.940 24 A HA -0.191 4.123 4.320 -0.010 0.000 0.219 24 A C 2.101 179.616 177.584 -0.114 0.000 1.176 24 A CA 1.157 53.131 52.037 -0.105 0.000 0.631 24 A CB -0.533 18.391 19.000 -0.126 0.000 0.814 24 A HN 0.240 nan 8.150 nan 0.000 0.446 25 I N -1.103 119.387 120.570 -0.134 0.000 2.406 25 I HA -0.172 3.992 4.170 -0.010 0.000 0.249 25 I C 2.468 178.518 176.117 -0.112 0.000 1.122 25 I CA 1.061 62.290 61.300 -0.118 0.000 1.431 25 I CB -0.422 37.549 38.000 -0.049 0.000 1.087 25 I HN 0.415 nan 8.210 nan 0.000 0.424 26 E N 0.526 120.629 120.200 -0.161 0.000 2.058 26 E HA -0.217 4.127 4.350 -0.010 0.000 0.194 26 E C 2.350 178.935 176.600 -0.026 0.000 0.997 26 E CA 1.457 57.803 56.400 -0.089 0.000 0.801 26 E CB -0.020 29.621 29.700 -0.098 0.000 0.746 26 E HN 0.246 nan 8.360 nan 0.000 0.450 27 V N 0.692 120.582 119.914 -0.040 0.000 2.295 27 V HA -0.218 3.896 4.120 -0.010 0.000 0.246 27 V C 2.308 178.390 176.094 -0.020 0.000 1.049 27 V CA 1.539 63.827 62.300 -0.021 0.000 1.024 27 V CB -0.155 31.650 31.823 -0.030 0.000 0.648 27 V HN 0.214 nan 8.190 nan 0.000 0.447 28 V N -0.365 119.516 119.914 -0.056 0.000 2.287 28 V HA -0.216 3.898 4.120 -0.010 0.000 0.248 28 V C 2.349 178.426 176.094 -0.028 0.000 1.053 28 V CA 2.538 64.791 62.300 -0.078 0.000 1.027 28 V CB -0.036 31.685 31.823 -0.170 0.000 0.646 28 V HN 0.358 nan 8.190 nan 0.000 0.447 29 V N 0.376 120.287 119.914 -0.005 0.000 2.490 29 V HA -0.183 3.931 4.120 -0.010 0.000 0.250 29 V C 2.683 178.928 176.094 0.253 0.000 1.061 29 V CA 2.228 64.614 62.300 0.144 0.000 1.064 29 V CB -0.727 31.209 31.823 0.188 0.000 0.670 29 V HN 0.621 nan 8.190 nan 0.000 0.461 30 E N -0.074 120.213 120.200 0.144 0.000 2.028 30 E HA -0.244 4.100 4.350 -0.010 0.000 0.191 30 E C 2.021 178.676 176.600 0.091 0.000 0.988 30 E CA 1.635 58.108 56.400 0.121 0.000 0.799 30 E CB -0.348 29.388 29.700 0.061 0.000 0.755 30 E HN 0.634 nan 8.360 nan 0.000 0.447 31 D N 0.278 120.713 120.400 0.059 0.000 2.104 31 D HA -0.185 4.449 4.640 -0.010 0.000 0.194 31 D C 1.843 178.160 176.300 0.029 0.000 0.994 31 D CA 0.761 54.780 54.000 0.031 0.000 0.830 31 D CB -0.307 40.506 40.800 0.021 0.000 0.959 31 D HN 0.057 nan 8.370 nan 0.000 0.452 32 F N 0.155 120.026 119.950 -0.132 0.000 2.087 32 F HA -0.269 4.251 4.527 -0.012 0.000 0.299 32 F C 1.788 177.409 175.800 -0.297 0.000 1.100 32 F CA 1.584 59.437 58.000 -0.245 0.000 1.226 32 F CB -0.901 37.870 39.000 -0.382 0.000 0.983 32 F HN 0.052 nan 8.300 nan 0.000 0.479 33 Y N -0.548 119.548 120.300 -0.341 0.000 2.457 33 Y HA -0.018 4.528 4.550 -0.008 0.000 0.292 33 Y C 2.425 178.109 175.900 -0.359 0.000 1.125 33 Y CA 1.018 58.810 58.100 -0.513 0.000 1.254 33 Y CB -0.776 37.481 38.460 -0.338 0.000 1.012 33 Y HN -0.080 nan 8.280 nan 0.000 0.555 34 V N -0.019 119.843 119.914 -0.088 0.000 2.407 34 V HA -0.285 3.829 4.120 -0.010 0.000 0.248 34 V C 2.138 178.127 176.094 -0.173 0.000 1.055 34 V CA 1.863 64.106 62.300 -0.096 0.000 1.049 34 V CB -0.398 31.396 31.823 -0.049 0.000 0.662 34 V HN 0.331 nan 8.190 nan 0.000 0.455 35 R N -0.604 119.745 120.500 -0.251 0.000 2.093 35 R HA -0.043 4.291 4.340 -0.010 0.000 0.224 35 R C 2.208 178.076 176.300 -0.720 0.000 1.101 35 R CA 1.042 56.913 56.100 -0.382 0.000 0.979 35 R CB -0.419 29.724 30.300 -0.263 0.000 0.877 35 R HN 0.390 nan 8.270 nan 0.000 0.441 36 V N 1.486 120.972 119.914 -0.714 0.000 2.358 36 V HA -0.172 3.942 4.120 -0.010 0.000 0.246 36 V C 2.189 178.125 176.094 -0.264 0.000 1.047 36 V CA 1.488 63.434 62.300 -0.590 0.000 1.035 36 V CB -0.348 31.089 31.823 -0.644 0.000 0.658 36 V HN 0.300 nan 8.190 nan 0.000 0.452 37 L N 0.049 121.138 121.223 -0.223 0.000 2.376 37 L HA -0.007 4.327 4.340 -0.010 0.000 0.219 37 L C 2.424 179.256 176.870 -0.063 0.000 1.133 37 L CA 1.159 55.946 54.840 -0.089 0.000 0.816 37 L CB -0.631 41.369 42.059 -0.098 0.000 0.933 37 L HN 0.385 nan 8.230 nan 0.000 0.449 38 A N -1.425 121.325 122.820 -0.118 0.000 2.169 38 A HA -0.064 4.250 4.320 -0.010 0.000 0.212 38 A C 0.698 178.256 177.584 -0.044 0.000 1.153 38 A CA 0.191 52.183 52.037 -0.075 0.000 0.756 38 A CB -0.172 18.775 19.000 -0.089 0.000 0.813 38 A HN 0.218 nan 8.150 nan 0.000 0.471 39 D N -0.092 120.274 120.400 -0.056 0.000 2.274 39 D HA 0.187 4.821 4.640 -0.010 0.000 0.239 39 D C -0.297 176.058 176.300 0.091 0.000 1.104 39 D CA -0.366 53.652 54.000 0.030 0.000 0.840 39 D CB 0.902 41.726 40.800 0.039 0.000 1.100 39 D HN 0.036 nan 8.370 nan 0.000 0.477 40 D N 2.123 122.582 120.400 0.099 0.000 2.312 40 D HA -0.089 4.545 4.640 -0.010 0.000 0.211 40 D C 1.325 177.712 176.300 0.145 0.000 0.964 40 D CA 0.638 54.699 54.000 0.101 0.000 0.877 40 D CB 0.529 41.375 40.800 0.078 0.000 0.924 40 D HN 0.504 nan 8.370 nan 0.000 0.515 41 Q N -0.375 119.547 119.800 0.204 0.000 2.389 41 Q HA 0.086 4.420 4.340 -0.010 0.000 0.204 41 Q C 1.912 178.146 176.000 0.390 0.000 0.944 41 Q CA 0.419 56.400 55.803 0.298 0.000 0.908 41 Q CB 0.696 29.646 28.738 0.353 0.000 1.002 41 Q HN 0.379 nan 8.270 nan 0.000 0.493 42 L N -0.886 120.544 121.223 0.345 0.000 2.717 42 L HA 0.133 4.467 4.340 -0.010 0.000 0.239 42 L C 2.252 179.391 176.870 0.448 0.000 1.086 42 L CA 0.320 55.441 54.840 0.468 0.000 0.897 42 L CB -0.174 42.097 42.059 0.355 0.000 1.214 42 L HN 0.006 nan 8.230 nan 0.000 0.508 43 S N 1.829 117.696 115.700 0.279 0.000 2.404 43 S HA -0.364 4.100 4.470 -0.010 0.000 0.230 43 S C 2.273 176.995 174.600 0.204 0.000 1.046 43 S CA 2.135 60.478 58.200 0.239 0.000 1.135 43 S CB -0.423 62.850 63.200 0.122 0.000 1.056 43 S HN 0.381 nan 8.310 nan 0.000 0.426 44 A N 0.764 123.612 122.820 0.047 0.000 1.969 44 A HA -0.165 4.149 4.320 -0.010 0.000 0.223 44 A C 2.005 179.497 177.584 -0.154 0.000 1.218 44 A CA 2.318 54.298 52.037 -0.095 0.000 0.667 44 A CB -1.604 17.258 19.000 -0.231 0.000 0.826 44 A HN 0.692 nan 8.150 nan 0.000 0.472 45 F N -1.574 118.264 119.950 -0.187 0.000 2.147 45 F HA -0.176 4.345 4.527 -0.010 0.000 0.301 45 F C 1.358 176.867 175.800 -0.485 0.000 1.084 45 F CA 1.549 59.293 58.000 -0.428 0.000 1.268 45 F CB -0.471 38.097 39.000 -0.719 0.000 1.009 45 F HN 0.250 nan 8.300 nan 0.000 0.486 46 F N -1.488 118.555 119.950 0.155 0.000 2.730 46 F HA 0.220 4.742 4.527 -0.009 0.000 0.295 46 F C 1.843 177.657 175.800 0.023 0.000 1.143 46 F CA -0.115 57.931 58.000 0.076 0.000 1.367 46 F CB -0.599 38.437 39.000 0.060 0.000 0.970 46 F HN -0.209 nan 8.300 nan 0.000 0.514 47 S N 0.572 116.335 115.700 0.104 0.000 2.356 47 S HA -0.080 4.384 4.470 -0.010 0.000 0.223 47 S C 2.001 176.626 174.600 0.041 0.000 1.032 47 S CA 1.482 59.713 58.200 0.053 0.000 1.005 47 S CB -0.425 62.774 63.200 -0.002 0.000 0.867 47 S HN 0.434 nan 8.310 nan 0.000 0.449 48 G N 0.898 109.717 108.800 0.031 0.000 4.084 48 G HA2 0.442 4.396 3.960 -0.010 0.000 0.293 48 G HA3 0.442 4.396 3.960 -0.010 0.000 0.293 48 G C -0.513 174.408 174.900 0.035 0.000 1.303 48 G CA -0.239 44.873 45.100 0.021 0.000 1.289 48 G HN 0.376 nan 8.290 nan 0.000 0.609 49 T N 0.023 114.612 114.554 0.058 0.000 2.881 49 T HA 0.228 4.572 4.350 -0.010 0.000 0.290 49 T C -0.273 174.443 174.700 0.027 0.000 1.000 49 T CA -0.685 61.454 62.100 0.065 0.000 0.978 49 T CB 1.554 70.517 68.868 0.159 0.000 0.997 49 T HN 0.324 nan 8.240 nan 0.000 0.443 50 N N 4.459 123.164 118.700 0.007 0.000 2.421 50 N HA 0.029 4.762 4.740 -0.010 0.000 0.260 50 N C 1.516 176.997 175.510 -0.049 0.000 1.173 50 N CA -0.657 52.383 53.050 -0.016 0.000 0.960 50 N CB 0.287 38.767 38.487 -0.011 0.000 1.273 50 N HN 0.412 nan 8.380 nan 0.000 0.497 51 M N 1.316 120.864 119.600 -0.087 0.000 2.086 51 M HA -0.144 4.330 4.480 -0.010 0.000 0.261 51 M C 1.991 178.184 176.300 -0.179 0.000 1.067 51 M CA 1.355 56.541 55.300 -0.191 0.000 1.116 51 M CB -1.219 31.253 32.600 -0.215 0.000 1.348 51 M HN 0.477 nan 8.290 nan 0.000 0.407 52 S N 0.029 115.669 115.700 -0.100 0.000 2.374 52 S HA -0.194 4.270 4.470 -0.010 0.000 0.227 52 S C 1.982 176.560 174.600 -0.037 0.000 1.037 52 S CA 1.482 59.647 58.200 -0.059 0.000 1.024 52 S CB -0.524 62.657 63.200 -0.030 0.000 0.861 52 S HN 0.453 nan 8.310 nan 0.000 0.456 53 R N 0.508 120.989 120.500 -0.032 0.000 2.092 53 R HA -0.048 4.286 4.340 -0.010 0.000 0.231 53 R C 2.330 178.629 176.300 -0.001 0.000 1.119 53 R CA 1.124 57.218 56.100 -0.009 0.000 0.970 53 R CB -0.345 29.951 30.300 -0.007 0.000 0.864 53 R HN 0.384 nan 8.270 nan 0.000 0.440 54 L N 1.418 122.615 121.223 -0.044 0.000 2.023 54 L HA -0.084 4.250 4.340 -0.010 0.000 0.205 54 L C 1.793 178.657 176.870 -0.010 0.000 1.073 54 L CA 1.852 56.672 54.840 -0.034 0.000 0.745 54 L CB -0.441 41.537 42.059 -0.135 0.000 0.900 54 L HN -0.008 nan 8.230 nan 0.000 0.435 55 K N -0.317 120.003 120.400 -0.133 0.000 2.089 55 K HA -0.175 4.139 4.320 -0.010 0.000 0.210 55 K C 1.974 178.654 176.600 0.133 0.000 1.048 55 K CA 1.460 57.756 56.287 0.015 0.000 0.926 55 K CB -0.850 31.629 32.500 -0.035 0.000 0.714 55 K HN 0.601 nan 8.250 nan 0.000 0.448 56 G N 1.312 110.167 108.800 0.091 0.000 2.404 56 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.215 56 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.215 56 G C 1.417 176.422 174.900 0.174 0.000 1.174 56 G CA 0.713 45.886 45.100 0.122 0.000 0.780 56 G HN 0.101 nan 8.290 nan 0.000 0.537 57 K N -0.114 120.388 120.400 0.170 0.000 2.147 57 K HA -0.025 4.289 4.320 -0.010 0.000 0.205 57 K C 2.450 179.289 176.600 0.399 0.000 1.049 57 K CA 1.233 57.672 56.287 0.253 0.000 0.936 57 K CB -0.166 32.456 32.500 0.203 0.000 0.722 57 K HN 0.403 nan 8.250 nan 0.000 0.446 58 Q N -0.386 119.628 119.800 0.357 0.000 2.250 58 Q HA 0.056 4.390 4.340 -0.010 0.000 0.200 58 Q C 1.707 177.971 176.000 0.441 0.000 0.941 58 Q CA 0.813 56.875 55.803 0.431 0.000 0.872 58 Q CB 0.027 29.091 28.738 0.544 0.000 0.965 58 Q HN 0.032 nan 8.270 nan 0.000 0.480 59 V N 1.093 121.211 119.914 0.340 0.000 2.392 59 V HA -0.275 3.839 4.120 -0.010 0.000 0.249 59 V C 1.879 178.137 176.094 0.275 0.000 1.059 59 V CA 2.268 64.721 62.300 0.256 0.000 1.051 59 V CB -0.399 31.517 31.823 0.156 0.000 0.658 59 V HN 0.452 nan 8.190 nan 0.000 0.455 60 E N -1.103 119.285 120.200 0.313 0.000 2.107 60 E HA -0.194 4.150 4.350 -0.010 0.000 0.191 60 E C 1.990 178.755 176.600 0.275 0.000 0.982 60 E CA 1.359 57.946 56.400 0.311 0.000 0.809 60 E CB -0.150 29.772 29.700 0.371 0.000 0.756 60 E HN 0.654 nan 8.360 nan 0.000 0.459 61 F N 0.111 120.138 119.950 0.128 0.000 2.098 61 F HA -0.119 4.401 4.527 -0.012 0.000 0.294 61 F C 1.798 177.482 175.800 -0.193 0.000 1.107 61 F CA 1.137 58.995 58.000 -0.236 0.000 1.234 61 F CB -0.097 38.609 39.000 -0.491 0.000 1.002 61 F HN -0.097 nan 8.300 nan 0.000 0.472 62 F N 0.627 120.677 119.950 0.166 0.000 2.134 62 F HA -0.106 4.418 4.527 -0.005 0.000 0.299 62 F C 2.570 178.360 175.800 -0.016 0.000 1.097 62 F CA 1.342 59.377 58.000 0.058 0.000 1.264 62 F CB -1.324 37.712 39.000 0.060 0.000 1.001 62 F HN 0.067 nan 8.300 nan 0.000 0.479 63 A N 0.039 122.992 122.820 0.221 0.000 1.873 63 A HA -0.189 4.124 4.320 -0.010 0.000 0.218 63 A C 2.444 179.981 177.584 -0.079 0.000 1.193 63 A CA 2.246 54.369 52.037 0.143 0.000 0.629 63 A CB -1.462 17.633 19.000 0.158 0.000 0.826 63 A HN 0.335 nan 8.150 nan 0.000 0.447 64 A N -0.359 122.375 122.820 -0.144 0.000 1.908 64 A HA 0.131 4.445 4.320 -0.010 0.000 0.218 64 A C 2.498 179.911 177.584 -0.285 0.000 1.181 64 A CA 2.269 54.163 52.037 -0.238 0.000 0.627 64 A CB -1.039 17.801 19.000 -0.266 0.000 0.818 64 A HN 1.186 nan 8.150 nan 0.000 0.445 65 A N -0.701 121.892 122.820 -0.379 0.000 2.015 65 A HA 0.097 4.411 4.320 -0.010 0.000 0.219 65 A C 1.868 179.384 177.584 -0.113 0.000 1.163 65 A CA 1.319 53.155 52.037 -0.336 0.000 0.646 65 A CB -0.408 18.329 19.000 -0.439 0.000 0.806 65 A HN 0.474 nan 8.150 nan 0.000 0.448 66 L N -1.939 119.272 121.223 -0.020 0.000 2.607 66 L HA 0.310 4.644 4.340 -0.010 0.000 0.228 66 L C 1.452 178.364 176.870 0.070 0.000 1.123 66 L CA 0.532 55.415 54.840 0.071 0.000 0.890 66 L CB 0.182 42.344 42.059 0.172 0.000 1.103 66 L HN 0.540 nan 8.230 nan 0.000 0.468 67 G N -0.355 108.419 108.800 -0.044 0.000 2.205 67 G HA2 -0.179 3.775 3.960 -0.010 0.000 0.180 67 G HA3 -0.179 3.775 3.960 -0.010 0.000 0.180 67 G C 0.542 175.297 174.900 -0.242 0.000 1.004 67 G CA -0.416 44.643 45.100 -0.069 0.000 0.670 67 G HN 0.437 nan 8.290 nan 0.000 0.496 68 G N 0.387 108.819 108.800 -0.614 0.000 2.594 68 G HA2 0.523 4.477 3.960 -0.010 0.000 0.243 68 G HA3 0.523 4.477 3.960 -0.010 0.000 0.243 68 G C -0.464 174.136 174.900 -0.499 0.000 1.229 68 G CA -0.132 44.246 45.100 -1.203 0.000 0.843 68 G HN 0.147 nan 8.290 nan 0.000 0.578 69 P HA 0.081 nan 4.420 nan 0.000 0.255 69 P C 0.116 177.351 177.300 -0.108 0.000 1.248 69 P CA 0.215 63.221 63.100 -0.158 0.000 0.807 69 P CB 0.252 31.903 31.700 -0.082 0.000 1.150 70 E N 1.599 121.723 120.200 -0.126 0.000 2.277 70 E HA 0.426 4.770 4.350 -0.010 0.000 0.274 70 E C -2.522 174.073 176.600 -0.009 0.000 1.022 70 E CA -2.570 53.810 56.400 -0.034 0.000 0.853 70 E CB 0.233 29.952 29.700 0.031 0.000 1.086 70 E HN 0.081 nan 8.360 nan 0.000 0.397 71 P HA 0.132 nan 4.420 nan 0.000 0.288 71 P C -1.298 176.078 177.300 0.127 0.000 1.267 71 P CA -0.591 62.541 63.100 0.054 0.000 0.815 71 P CB 0.292 32.010 31.700 0.030 0.000 0.989 72 Y N 2.079 122.384 120.300 0.009 0.000 2.393 72 Y HA 0.309 4.853 4.550 -0.009 0.000 0.338 72 Y C 0.947 176.884 175.900 0.061 0.000 1.029 72 Y CA 0.062 58.197 58.100 0.057 0.000 1.239 72 Y CB 0.576 39.078 38.460 0.069 0.000 1.170 72 Y HN 0.405 nan 8.280 nan 0.000 0.515 73 T N 2.473 116.820 114.554 -0.345 0.000 3.308 73 T HA 0.554 4.898 4.350 -0.010 0.000 0.270 73 T C 0.353 174.754 174.700 -0.500 0.000 0.992 73 T CA -0.031 61.878 62.100 -0.319 0.000 0.931 73 T CB -0.688 68.103 68.868 -0.127 0.000 1.142 73 T HN 0.742 nan 8.240 nan 0.000 0.525 74 G N 0.566 108.674 108.800 -1.153 0.000 2.820 74 G HA2 0.734 4.688 3.960 -0.010 0.000 0.291 74 G HA3 0.734 4.688 3.960 -0.010 0.000 0.291 74 G C -0.276 174.397 174.900 -0.378 0.000 1.323 74 G CA -0.699 43.923 45.100 -0.798 0.000 1.055 74 G HN 0.623 nan 8.290 nan 0.000 0.520 75 A N -0.168 122.625 122.820 -0.046 0.000 2.332 75 A HA 0.715 5.029 4.320 -0.010 0.000 0.258 75 A C -2.146 175.584 177.584 0.243 0.000 1.087 75 A CA -0.903 51.178 52.037 0.074 0.000 0.802 75 A CB -0.019 19.007 19.000 0.044 0.000 1.042 75 A HN 0.445 nan 8.150 nan 0.000 0.489 76 P HA 0.109 nan 4.420 nan 0.000 0.272 76 P C 0.931 178.332 177.300 0.168 0.000 1.230 76 P CA -0.346 62.879 63.100 0.207 0.000 0.788 76 P CB 0.328 32.110 31.700 0.136 0.000 0.949 77 M N 1.029 120.718 119.600 0.148 0.000 2.132 77 M HA -0.118 4.356 4.480 -0.010 0.000 0.263 77 M C 1.884 178.312 176.300 0.214 0.000 1.065 77 M CA 1.823 57.212 55.300 0.149 0.000 1.122 77 M CB -1.190 31.416 32.600 0.010 0.000 1.365 77 M HN 0.458 nan 8.290 nan 0.000 0.411 78 K N 0.388 120.861 120.400 0.121 0.000 2.009 78 K HA -0.249 4.065 4.320 -0.010 0.000 0.210 78 K C 2.009 178.672 176.600 0.104 0.000 1.049 78 K CA 1.878 58.224 56.287 0.098 0.000 0.929 78 K CB 0.025 32.562 32.500 0.062 0.000 0.714 78 K HN 0.234 nan 8.250 nan 0.000 0.440 79 Q N 0.214 120.064 119.800 0.082 0.000 2.020 79 Q HA -0.141 4.193 4.340 -0.010 0.000 0.202 79 Q C 2.034 178.048 176.000 0.023 0.000 0.982 79 Q CA 1.781 57.615 55.803 0.051 0.000 0.838 79 Q CB -0.333 28.430 28.738 0.043 0.000 0.899 79 Q HN 0.290 nan 8.270 nan 0.000 0.423 80 V N -0.104 119.805 119.914 -0.008 0.000 2.469 80 V HA -0.304 3.810 4.120 -0.010 0.000 0.251 80 V C 1.091 177.042 176.094 -0.238 0.000 1.064 80 V CA 2.201 64.412 62.300 -0.149 0.000 1.066 80 V CB -0.233 31.440 31.823 -0.250 0.000 0.667 80 V HN 0.495 nan 8.190 nan 0.000 0.461 81 H N 0.019 119.099 119.070 0.018 0.000 2.582 81 H HA 0.220 4.770 4.556 -0.010 0.000 0.269 81 H C 1.235 176.574 175.328 0.020 0.000 0.962 81 H CA 0.333 56.389 56.048 0.012 0.000 1.230 81 H CB -0.073 29.693 29.762 0.007 0.000 1.445 81 H HN 0.696 nan 8.280 nan 0.000 0.528 82 Q N 0.927 120.795 119.800 0.114 0.000 2.263 82 Q HA 0.146 4.480 4.340 -0.010 0.000 0.289 82 Q C 0.796 176.831 176.000 0.057 0.000 1.061 82 Q CA 0.660 56.509 55.803 0.076 0.000 0.927 82 Q CB 0.547 29.318 28.738 0.054 0.000 1.154 82 Q HN 0.444 nan 8.270 nan 0.000 0.378 83 G N 3.118 111.955 108.800 0.061 0.000 2.176 83 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.253 83 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.253 83 G C 0.741 175.678 174.900 0.061 0.000 0.979 83 G CA 0.205 45.336 45.100 0.050 0.000 0.641 83 G HN 0.658 nan 8.290 nan 0.000 0.530 84 R N 0.565 121.118 120.500 0.088 0.000 2.310 84 R HA 0.335 4.669 4.340 -0.010 0.000 0.202 84 R C 1.912 178.332 176.300 0.199 0.000 0.933 84 R CA 0.669 56.843 56.100 0.122 0.000 1.054 84 R CB -0.069 30.310 30.300 0.132 0.000 0.985 84 R HN 1.276 nan 8.270 nan 0.000 0.489 85 G N 2.069 110.964 108.800 0.158 0.000 2.225 85 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.267 85 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.267 85 G C 0.157 175.228 174.900 0.284 0.000 1.024 85 G CA -0.020 45.192 45.100 0.186 0.000 0.784 85 G HN 0.298 nan 8.290 nan 0.000 0.507 86 I N 1.971 122.670 120.570 0.216 0.000 2.452 86 I HA 0.328 4.492 4.170 -0.010 0.000 0.287 86 I C 1.371 177.640 176.117 0.253 0.000 1.079 86 I CA 0.433 61.820 61.300 0.145 0.000 1.387 86 I CB 0.787 38.770 38.000 -0.028 0.000 1.404 86 I HN 0.346 nan 8.210 nan 0.000 0.522 87 T N 2.173 117.010 114.554 0.472 0.000 2.922 87 T HA 0.299 4.643 4.350 -0.010 0.000 0.281 87 T C 0.760 175.583 174.700 0.206 0.000 1.005 87 T CA -0.846 61.414 62.100 0.266 0.000 0.982 87 T CB 1.469 70.457 68.868 0.199 0.000 1.158 87 T HN 0.509 nan 8.240 nan 0.000 0.566 88 M N 0.414 120.086 119.600 0.121 0.000 2.117 88 M HA -0.024 4.450 4.480 -0.010 0.000 0.262 88 M C 2.111 178.491 176.300 0.134 0.000 1.065 88 M CA 2.123 57.489 55.300 0.109 0.000 1.114 88 M CB -1.469 31.155 32.600 0.040 0.000 1.361 88 M HN 0.975 nan 8.290 nan 0.000 0.408 89 H N -1.068 117.993 119.070 -0.015 0.000 2.289 89 H HA -0.238 4.312 4.556 -0.009 0.000 0.294 89 H C 1.815 177.114 175.328 -0.048 0.000 1.095 89 H CA 2.918 58.918 56.048 -0.081 0.000 1.256 89 H CB -0.501 29.136 29.762 -0.209 0.000 1.359 89 H HN 0.668 nan 8.280 nan 0.000 0.487 90 H N -1.780 117.313 119.070 0.040 0.000 2.353 90 H HA -0.071 4.479 4.556 -0.011 0.000 0.300 90 H C 2.009 177.305 175.328 -0.054 0.000 1.090 90 H CA 1.113 57.133 56.048 -0.048 0.000 1.327 90 H CB -0.336 29.408 29.762 -0.030 0.000 1.383 90 H HN 0.384 nan 8.280 nan 0.000 0.508 91 F N 1.402 121.360 119.950 0.014 0.000 2.126 91 F HA -0.263 4.258 4.527 -0.009 0.000 0.299 91 F C 2.289 178.072 175.800 -0.028 0.000 1.096 91 F CA 1.474 59.463 58.000 -0.019 0.000 1.255 91 F CB -0.186 38.796 39.000 -0.029 0.000 0.997 91 F HN -0.010 nan 8.300 nan 0.000 0.479 92 S N 0.885 116.646 115.700 0.103 0.000 2.368 92 S HA -0.136 4.328 4.470 -0.010 0.000 0.224 92 S C 2.068 176.583 174.600 -0.142 0.000 1.029 92 S CA 1.414 59.615 58.200 0.003 0.000 0.988 92 S CB -0.602 62.612 63.200 0.023 0.000 0.838 92 S HN 0.373 nan 8.310 nan 0.000 0.462 93 L N 1.097 122.206 121.223 -0.190 0.000 2.079 93 L HA -0.100 4.234 4.340 -0.010 0.000 0.210 93 L C 2.359 179.103 176.870 -0.210 0.000 1.081 93 L CA 0.844 55.545 54.840 -0.230 0.000 0.752 93 L CB -0.705 41.253 42.059 -0.167 0.000 0.896 93 L HN 0.189 nan 8.230 nan 0.000 0.433 94 V N 0.023 119.891 119.914 -0.077 0.000 2.358 94 V HA -0.261 3.853 4.120 -0.010 0.000 0.246 94 V C 2.672 178.768 176.094 0.003 0.000 1.047 94 V CA 1.780 64.115 62.300 0.057 0.000 1.035 94 V CB -0.669 31.150 31.823 -0.007 0.000 0.658 94 V HN 0.488 nan 8.190 nan 0.000 0.452 95 A N 0.054 122.741 122.820 -0.222 0.000 2.121 95 A HA -0.013 4.301 4.320 -0.010 0.000 0.218 95 A C 2.278 179.781 177.584 -0.136 0.000 1.154 95 A CA 1.633 53.542 52.037 -0.212 0.000 0.679 95 A CB -0.811 18.043 19.000 -0.242 0.000 0.795 95 A HN 0.537 nan 8.150 nan 0.000 0.458 96 G N -1.107 107.580 108.800 -0.188 0.000 2.404 96 G HA2 -0.156 3.798 3.960 -0.010 0.000 0.213 96 G HA3 -0.156 3.798 3.960 -0.010 0.000 0.213 96 G C 1.440 176.233 174.900 -0.179 0.000 1.189 96 G CA 0.860 45.823 45.100 -0.229 0.000 0.796 96 G HN 0.633 nan 8.290 nan 0.000 0.532 97 H N 0.276 119.365 119.070 0.032 0.000 2.352 97 H HA -0.006 4.543 4.556 -0.011 0.000 0.299 97 H C 2.560 177.971 175.328 0.139 0.000 1.097 97 H CA 0.852 56.943 56.048 0.073 0.000 1.311 97 H CB -0.616 29.167 29.762 0.034 0.000 1.377 97 H HN 0.140 nan 8.280 nan 0.000 0.504 98 L N 0.499 121.862 121.223 0.233 0.000 1.990 98 L HA -0.238 4.096 4.340 -0.010 0.000 0.213 98 L C 2.598 179.381 176.870 -0.144 0.000 1.072 98 L CA 1.738 56.476 54.840 -0.170 0.000 0.755 98 L CB -0.655 41.165 42.059 -0.398 0.000 0.889 98 L HN 0.260 nan 8.230 nan 0.000 0.432 99 A N -0.600 122.161 122.820 -0.097 0.000 1.902 99 A HA -0.238 4.076 4.320 -0.010 0.000 0.217 99 A C 1.838 179.390 177.584 -0.054 0.000 1.181 99 A CA 1.857 53.844 52.037 -0.084 0.000 0.623 99 A CB -0.572 18.385 19.000 -0.070 0.000 0.818 99 A HN 0.494 nan 8.150 nan 0.000 0.443 100 D N 0.111 120.497 120.400 -0.022 0.000 2.144 100 D HA -0.056 4.578 4.640 -0.010 0.000 0.199 100 D C 2.209 178.509 176.300 -0.001 0.000 0.984 100 D CA 1.504 55.504 54.000 -0.000 0.000 0.834 100 D CB -0.392 40.431 40.800 0.038 0.000 0.955 100 D HN 0.431 nan 8.370 nan 0.000 0.465 101 A N 0.536 123.360 122.820 0.007 0.000 1.898 101 A HA -0.080 4.234 4.320 -0.010 0.000 0.216 101 A C 2.392 179.943 177.584 -0.055 0.000 1.181 101 A CA 0.740 52.773 52.037 -0.008 0.000 0.620 101 A CB -0.692 18.319 19.000 0.018 0.000 0.819 101 A HN 0.175 nan 8.150 nan 0.000 0.442 102 L N -0.845 120.323 121.223 -0.091 0.000 2.056 102 L HA -0.152 4.182 4.340 -0.010 0.000 0.207 102 L C 2.829 179.658 176.870 -0.068 0.000 1.078 102 L CA 1.764 56.541 54.840 -0.104 0.000 0.749 102 L CB -0.744 41.237 42.059 -0.129 0.000 0.901 102 L HN 0.336 nan 8.230 nan 0.000 0.433 103 T N -0.204 114.318 114.554 -0.053 0.000 2.684 103 T HA -0.218 4.126 4.350 -0.010 0.000 0.267 103 T C 1.931 176.613 174.700 -0.030 0.000 1.036 103 T CA 1.448 63.526 62.100 -0.037 0.000 1.148 103 T CB -0.270 68.581 68.868 -0.029 0.000 0.863 103 T HN 0.458 nan 8.240 nan 0.000 0.436 104 A N 1.167 123.972 122.820 -0.026 0.000 2.019 104 A HA 0.228 4.542 4.320 -0.010 0.000 0.219 104 A C 2.363 179.932 177.584 -0.025 0.000 1.164 104 A CA 1.544 53.569 52.037 -0.019 0.000 0.644 104 A CB -0.724 18.269 19.000 -0.011 0.000 0.805 104 A HN 0.504 nan 8.150 nan 0.000 0.449 105 A N -1.547 121.251 122.820 -0.035 0.000 2.259 105 A HA 0.410 4.723 4.320 -0.010 0.000 0.208 105 A C 1.723 179.283 177.584 -0.040 0.000 1.201 105 A CA 1.102 53.115 52.037 -0.040 0.000 0.824 105 A CB -1.108 17.859 19.000 -0.056 0.000 0.838 105 A HN 1.858 nan 8.150 nan 0.000 0.485 106 G N -1.316 107.463 108.800 -0.035 0.000 2.143 106 G HA2 -0.208 3.746 3.960 -0.010 0.000 0.248 106 G HA3 -0.208 3.746 3.960 -0.010 0.000 0.248 106 G C 0.179 175.057 174.900 -0.036 0.000 0.991 106 G CA 0.199 45.280 45.100 -0.032 0.000 0.689 106 G HN 0.748 nan 8.290 nan 0.000 0.522 107 V N 2.058 121.945 119.914 -0.045 0.000 2.479 107 V HA 0.292 4.406 4.120 -0.010 0.000 0.281 107 V C -1.029 175.041 176.094 -0.039 0.000 1.031 107 V CA -1.023 61.249 62.300 -0.048 0.000 1.038 107 V CB 0.998 32.783 31.823 -0.064 0.000 0.981 107 V HN 0.180 nan 8.190 nan 0.000 0.478 108 P HA -0.005 nan 4.420 nan 0.000 0.266 108 P C 0.928 178.212 177.300 -0.027 0.000 1.193 108 P CA 0.276 63.360 63.100 -0.026 0.000 0.770 108 P CB 0.500 32.187 31.700 -0.022 0.000 0.836 109 S N 1.358 117.045 115.700 -0.022 0.000 2.423 109 S HA -0.195 4.269 4.470 -0.010 0.000 0.231 109 S C 1.714 176.303 174.600 -0.018 0.000 1.014 109 S CA 1.138 59.324 58.200 -0.022 0.000 0.965 109 S CB -0.751 62.438 63.200 -0.018 0.000 0.785 109 S HN 0.599 nan 8.310 nan 0.000 0.495 110 E N 0.851 121.042 120.200 -0.015 0.000 2.106 110 E HA -0.125 4.219 4.350 -0.010 0.000 0.192 110 E C 1.564 178.157 176.600 -0.012 0.000 0.984 110 E CA 1.594 57.988 56.400 -0.011 0.000 0.806 110 E CB -0.281 29.413 29.700 -0.009 0.000 0.750 110 E HN 0.667 nan 8.360 nan 0.000 0.458 111 T N 0.912 115.456 114.554 -0.016 0.000 2.896 111 T HA -0.003 4.341 4.350 -0.010 0.000 0.263 111 T C 1.877 176.562 174.700 -0.023 0.000 1.050 111 T CA 0.687 62.776 62.100 -0.017 0.000 1.140 111 T CB -0.063 68.792 68.868 -0.022 0.000 0.877 111 T HN 0.157 nan 8.240 nan 0.000 0.457 112 I N 1.248 121.798 120.570 -0.032 0.000 2.127 112 I HA -0.210 3.954 4.170 -0.010 0.000 0.241 112 I C 2.744 178.845 176.117 -0.027 0.000 1.075 112 I CA 1.201 62.475 61.300 -0.043 0.000 1.334 112 I CB -0.612 37.359 38.000 -0.048 0.000 1.040 112 I HN 0.203 nan 8.210 nan 0.000 0.405 113 T N -0.164 114.380 114.554 -0.017 0.000 2.849 113 T HA -0.243 4.101 4.350 -0.010 0.000 0.270 113 T C 1.758 176.461 174.700 0.004 0.000 1.066 113 T CA 1.688 63.785 62.100 -0.006 0.000 1.130 113 T CB -0.231 68.634 68.868 -0.005 0.000 0.864 113 T HN 0.480 nan 8.240 nan 0.000 0.481 114 E N 0.302 120.504 120.200 0.002 0.000 2.112 114 E HA -0.040 4.303 4.350 -0.010 0.000 0.190 114 E C 2.029 178.643 176.600 0.023 0.000 0.979 114 E CA 0.761 57.167 56.400 0.011 0.000 0.814 114 E CB -0.195 29.509 29.700 0.007 0.000 0.762 114 E HN 0.498 nan 8.360 nan 0.000 0.460 115 I N 0.968 121.549 120.570 0.019 0.000 2.394 115 I HA -0.232 3.932 4.170 -0.010 0.000 0.251 115 I C 2.282 178.439 176.117 0.067 0.000 1.136 115 I CA 0.701 62.027 61.300 0.043 0.000 1.425 115 I CB -0.084 37.918 38.000 0.004 0.000 1.079 115 I HN 0.207 nan 8.210 nan 0.000 0.425 116 L N 0.192 121.439 121.223 0.039 0.000 2.093 116 L HA -0.090 4.244 4.340 -0.010 0.000 0.208 116 L C 2.478 179.396 176.870 0.080 0.000 1.085 116 L CA 1.415 56.288 54.840 0.056 0.000 0.755 116 L CB -0.904 41.172 42.059 0.028 0.000 0.904 116 L HN 0.320 nan 8.230 nan 0.000 0.435 117 G N -1.162 107.671 108.800 0.056 0.000 2.679 117 G HA2 -0.022 3.932 3.960 -0.010 0.000 0.212 117 G HA3 -0.022 3.932 3.960 -0.010 0.000 0.212 117 G C 1.356 176.287 174.900 0.051 0.000 1.137 117 G CA 0.350 45.479 45.100 0.049 0.000 0.787 117 G HN 0.225 nan 8.290 nan 0.000 0.534 118 V N -0.050 119.903 119.914 0.065 0.000 3.125 118 V HA 0.131 4.245 4.120 -0.010 0.000 0.249 118 V C 2.332 178.475 176.094 0.083 0.000 1.113 118 V CA 0.447 62.782 62.300 0.060 0.000 1.106 118 V CB 0.192 32.051 31.823 0.059 0.000 0.768 118 V HN 0.228 nan 8.190 nan 0.000 0.468 119 I N 0.883 121.531 120.570 0.131 0.000 2.703 119 I HA 0.075 4.239 4.170 -0.010 0.000 0.259 119 I C 2.533 178.794 176.117 0.239 0.000 1.151 119 I CA 1.224 62.631 61.300 0.178 0.000 1.470 119 I CB -0.727 37.403 38.000 0.216 0.000 1.112 119 I HN 0.157 nan 8.210 nan 0.000 0.437 120 A N 1.486 124.431 122.820 0.208 0.000 1.873 120 A HA -0.175 4.139 4.320 -0.010 0.000 0.218 120 A C 0.209 177.788 177.584 -0.008 0.000 1.193 120 A CA 2.110 54.251 52.037 0.173 0.000 0.629 120 A CB -2.217 16.843 19.000 0.102 0.000 0.826 120 A HN 0.268 nan 8.150 nan 0.000 0.447 121 P HA -0.161 nan 4.420 nan 0.000 0.217 121 P C 1.030 178.289 177.300 -0.069 0.000 1.151 121 P CA 0.909 63.985 63.100 -0.041 0.000 0.849 121 P CB -0.142 31.554 31.700 -0.007 0.000 0.787 122 L N -1.294 119.918 121.223 -0.019 0.000 2.549 122 L HA -0.061 4.273 4.340 -0.010 0.000 0.230 122 L C 2.265 179.057 176.870 -0.130 0.000 1.162 122 L CA 1.129 55.957 54.840 -0.020 0.000 0.834 122 L CB -1.966 40.127 42.059 0.057 0.000 0.947 122 L HN -0.066 nan 8.230 nan 0.000 0.452 123 A N -0.813 121.784 122.820 -0.372 0.000 1.933 123 A HA -0.136 4.178 4.320 -0.010 0.000 0.218 123 A C 2.401 179.766 177.584 -0.365 0.000 1.175 123 A CA 1.582 53.160 52.037 -0.765 0.000 0.628 123 A CB -0.703 17.503 19.000 -1.323 0.000 0.814 123 A HN 0.198 nan 8.150 nan 0.000 0.444 124 V N 0.644 120.414 119.914 -0.239 0.000 2.380 124 V HA -0.285 3.829 4.120 -0.010 0.000 0.251 124 V C 1.943 177.982 176.094 -0.092 0.000 1.063 124 V CA 2.478 64.694 62.300 -0.139 0.000 1.055 124 V CB -0.794 30.973 31.823 -0.094 0.000 0.657 124 V HN 0.506 nan 8.190 nan 0.000 0.455 125 D N -0.860 119.490 120.400 -0.083 0.000 2.323 125 D HA -0.026 4.608 4.640 -0.010 0.000 0.209 125 D C 1.894 178.171 176.300 -0.038 0.000 0.973 125 D CA 0.622 54.600 54.000 -0.037 0.000 0.874 125 D CB 0.212 41.004 40.800 -0.014 0.000 0.930 125 D HN 0.340 nan 8.370 nan 0.000 0.521 126 V N 0.135 119.987 119.914 -0.104 0.000 2.685 126 V HA 0.019 4.133 4.120 -0.010 0.000 0.244 126 V C 1.336 177.423 176.094 -0.012 0.000 1.054 126 V CA 1.141 63.370 62.300 -0.120 0.000 1.076 126 V CB -0.099 31.636 31.823 -0.148 0.000 0.725 126 V HN 0.251 nan 8.190 nan 0.000 0.467 127 T N -0.446 114.087 114.554 -0.035 0.000 2.862 127 T HA 0.514 4.858 4.350 -0.010 0.000 0.276 127 T C 0.056 174.773 174.700 0.028 0.000 0.974 127 T CA -0.037 62.071 62.100 0.013 0.000 0.966 127 T CB 1.618 70.472 68.868 -0.023 0.000 1.072 127 T HN 0.401 nan 8.240 nan 0.000 0.538 128 S N -0.876 114.856 115.700 0.054 0.000 2.537 128 S HA 0.892 5.356 4.470 -0.010 0.000 0.301 128 S C -0.013 174.608 174.600 0.036 0.000 1.092 128 S CA -0.333 57.896 58.200 0.049 0.000 1.048 128 S CB 1.293 64.536 63.200 0.071 0.000 1.053 128 S HN 1.557 nan 8.310 nan 0.000 0.501 129 G N 0.000 108.814 108.800 0.023 0.000 5.446 129 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 129 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 129 G CA 0.000 45.109 45.100 0.015 0.000 0.502 129 G HN 0.000 nan 8.290 nan 0.000 0.925