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 1axm_1_F DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GHFLRILPDG TVDGTRDRSD QHIQLQLSAE SVGEVYIKST DATA SEQUENCE ETGQYLAXDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKNWFV DATA SEQUENCE GLKKNGSCKR GPRTHYGQKA ILFLPLPVS 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.614 176.600 0.023 0.000 0.988 10 K CA 0.000 56.300 56.287 0.022 0.000 0.838 10 K CB 0.000 32.511 32.500 0.019 0.000 1.064 11 P HA 0.042 nan 4.420 nan 0.000 0.263 11 P C -1.034 176.269 177.300 0.004 0.000 1.175 11 P CA 0.012 63.115 63.100 0.005 0.000 0.761 11 P CB 0.478 32.173 31.700 -0.009 0.000 0.794 12 K N 1.544 121.948 120.400 0.007 0.000 2.439 12 K HA 0.641 4.961 4.320 -0.000 0.000 0.260 12 K C -1.119 175.475 176.600 -0.011 0.000 1.032 12 K CA -0.849 55.444 56.287 0.011 0.000 0.882 12 K CB 1.178 33.709 32.500 0.051 0.000 1.420 12 K HN 0.116 nan 8.250 nan 0.000 0.455 13 L N 1.392 122.609 121.223 -0.010 0.000 2.385 13 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 13 L C -0.480 176.472 176.870 0.136 0.000 0.990 13 L CA -0.323 54.494 54.840 -0.039 0.000 0.821 13 L CB 1.307 43.189 42.059 -0.295 0.000 1.279 13 L HN 0.377 nan 8.230 nan 0.000 0.412 14 L N 4.197 125.545 121.223 0.208 0.000 2.358 14 L HA 0.236 4.576 4.340 -0.000 0.000 0.274 14 L C -0.698 176.530 176.870 0.597 0.000 1.136 14 L CA -0.561 54.488 54.840 0.349 0.000 0.970 14 L CB -0.141 42.005 42.059 0.145 0.000 1.314 14 L HN 0.541 nan 8.230 nan 0.000 0.427 15 Y N 3.087 123.687 120.300 0.501 0.000 2.402 15 Y HA 0.071 4.621 4.550 -0.000 0.000 0.333 15 Y C 0.167 176.200 175.900 0.221 0.000 1.076 15 Y CA -0.182 58.196 58.100 0.464 0.000 1.299 15 Y CB 0.946 39.680 38.460 0.457 0.000 1.197 15 Y HN 0.529 nan 8.280 nan 0.000 0.517 16 C N 7.925 126.856 119.300 -0.615 0.000 2.203 16 C HA 0.243 4.703 4.460 -0.000 0.000 0.325 16 C C 1.592 175.985 174.990 -0.996 0.000 1.156 16 C CA 0.137 58.614 59.018 -0.902 0.000 1.597 16 C CB -1.681 25.507 27.740 -0.920 0.000 2.148 16 C HN 1.105 nan 8.230 nan 0.000 0.472 17 S N 3.963 119.215 115.700 -0.747 0.000 2.392 17 S HA -0.244 4.226 4.470 -0.000 0.000 0.232 17 S C 0.920 175.315 174.600 -0.342 0.000 1.041 17 S CA 1.396 59.348 58.200 -0.414 0.000 1.026 17 S CB -0.645 62.421 63.200 -0.224 0.000 0.845 17 S HN 0.875 nan 8.310 nan 0.000 0.465 18 N N 2.284 120.752 118.700 -0.385 0.000 2.454 18 N HA 0.337 5.077 4.740 -0.000 0.000 0.285 18 N C 0.999 176.404 175.510 -0.176 0.000 1.233 18 N CA 0.916 53.805 53.050 -0.267 0.000 1.036 18 N CB -0.659 37.652 38.487 -0.295 0.000 1.423 18 N HN 0.586 nan 8.380 nan 0.000 0.495 19 G N 1.931 110.675 108.800 -0.093 0.000 2.176 19 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 19 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 19 G C 0.667 175.533 174.900 -0.056 0.000 0.979 19 G CA 0.183 45.302 45.100 0.031 0.000 0.641 19 G HN 1.389 nan 8.290 nan 0.000 0.530 20 G N -0.466 108.209 108.800 -0.209 0.000 2.359 20 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.298 20 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.298 20 G C -0.002 174.601 174.900 -0.495 0.000 1.030 20 G CA 1.135 45.998 45.100 -0.395 0.000 1.149 20 G HN 1.400 nan 8.290 nan 0.000 0.512 21 H N -1.289 117.448 119.070 -0.554 0.000 2.595 21 H HA 0.742 5.298 4.556 -0.000 0.000 0.346 21 H C -0.291 174.868 175.328 -0.282 0.000 1.181 21 H CA -1.047 54.777 56.048 -0.373 0.000 1.242 21 H CB 0.849 30.488 29.762 -0.206 0.000 1.652 21 H HN 0.129 nan 8.280 nan 0.000 0.548 22 F N 1.231 121.289 119.950 0.180 0.000 2.411 22 F HA 0.196 4.723 4.527 -0.000 0.000 0.352 22 F C -0.028 175.874 175.800 0.170 0.000 1.123 22 F CA -1.091 57.022 58.000 0.188 0.000 1.044 22 F CB 0.569 39.673 39.000 0.173 0.000 1.135 22 F HN 0.266 nan 8.300 nan 0.000 0.461 23 L N 4.529 125.983 121.223 0.385 0.000 2.573 23 L HA 0.069 4.409 4.340 -0.000 0.000 0.290 23 L C 0.092 177.079 176.870 0.195 0.000 1.247 23 L CA 0.746 55.743 54.840 0.262 0.000 0.876 23 L CB -0.006 42.180 42.059 0.212 0.000 1.123 23 L HN 0.749 nan 8.230 nan 0.000 0.505 24 R N 4.905 125.489 120.500 0.141 0.000 2.515 24 R HA 0.500 4.840 4.340 -0.000 0.000 0.291 24 R C -1.474 174.869 176.300 0.072 0.000 1.046 24 R CA -0.567 55.606 56.100 0.122 0.000 0.914 24 R CB 0.881 31.265 30.300 0.141 0.000 1.191 24 R HN 0.697 nan 8.270 nan 0.000 0.435 25 I N 6.825 127.434 120.570 0.064 0.000 2.361 25 I HA 0.212 4.382 4.170 -0.000 0.000 0.282 25 I C 0.021 176.120 176.117 -0.029 0.000 1.075 25 I CA -0.576 60.744 61.300 0.034 0.000 1.205 25 I CB 0.952 38.978 38.000 0.043 0.000 1.406 25 I HN 0.425 nan 8.210 nan 0.000 0.481 26 L N 8.027 129.192 121.223 -0.097 0.000 2.461 26 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 26 L C -0.738 176.028 176.870 -0.174 0.000 1.197 26 L CA -1.205 53.472 54.840 -0.271 0.000 0.836 26 L CB 0.144 42.091 42.059 -0.186 0.000 1.105 26 L HN 0.357 nan 8.230 nan 0.000 0.477 27 P HA -0.214 nan 4.420 nan 0.000 0.217 27 P C 0.388 177.671 177.300 -0.028 0.000 1.148 27 P CA 1.463 64.527 63.100 -0.060 0.000 0.828 27 P CB -0.110 31.576 31.700 -0.023 0.000 0.783 28 D N -1.386 118.988 120.400 -0.043 0.000 2.344 28 D HA 0.212 4.852 4.640 -0.000 0.000 0.242 28 D C 1.349 177.651 176.300 0.002 0.000 1.159 28 D CA 0.308 54.298 54.000 -0.016 0.000 0.859 28 D CB -1.201 39.586 40.800 -0.021 0.000 0.925 28 D HN 0.258 nan 8.370 nan 0.000 0.510 29 G N -0.450 108.360 108.800 0.017 0.000 2.153 29 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 29 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 29 G C 0.250 175.197 174.900 0.078 0.000 0.994 29 G CA 0.508 45.647 45.100 0.066 0.000 0.698 29 G HN 0.449 nan 8.290 nan 0.000 0.521 30 T N 0.327 114.901 114.554 0.033 0.000 2.799 30 T HA 0.568 4.918 4.350 -0.000 0.000 0.286 30 T C 0.294 175.013 174.700 0.032 0.000 0.973 30 T CA -0.421 61.700 62.100 0.036 0.000 1.035 30 T CB 2.533 71.407 68.868 0.010 0.000 0.932 30 T HN 0.346 nan 8.240 nan 0.000 0.469 31 V N 4.432 124.376 119.914 0.050 0.000 2.483 31 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 31 V C -0.222 175.890 176.094 0.031 0.000 1.035 31 V CA -0.486 61.841 62.300 0.045 0.000 0.896 31 V CB 1.615 33.471 31.823 0.054 0.000 0.986 31 V HN 1.131 nan 8.190 nan 0.000 0.447 32 D N 2.536 122.957 120.400 0.036 0.000 3.948 32 D HA 0.605 5.245 4.640 -0.000 0.000 0.338 32 D C -0.223 176.108 176.300 0.052 0.000 1.541 32 D CA 0.092 54.106 54.000 0.024 0.000 0.973 32 D CB 1.079 41.891 40.800 0.020 0.000 1.449 32 D HN 0.827 nan 8.370 nan 0.000 0.624 33 G N -1.840 106.997 108.800 0.062 0.000 2.690 33 G HA2 0.566 4.526 3.960 -0.000 0.000 0.293 33 G HA3 0.566 4.526 3.960 -0.000 0.000 0.293 33 G C -1.591 173.447 174.900 0.230 0.000 1.399 33 G CA -0.431 44.755 45.100 0.142 0.000 0.890 33 G HN 0.528 nan 8.290 nan 0.000 0.485 34 T N -0.887 113.812 114.554 0.242 0.000 2.932 34 T HA 0.475 4.825 4.350 -0.000 0.000 0.318 34 T C 0.394 175.116 174.700 0.037 0.000 1.265 34 T CA -0.535 61.661 62.100 0.161 0.000 1.036 34 T CB 1.729 70.702 68.868 0.174 0.000 1.209 34 T HN 0.336 nan 8.240 nan 0.000 0.484 35 R N 1.297 121.739 120.500 -0.095 0.000 2.300 35 R HA 0.220 4.560 4.340 -0.000 0.000 0.199 35 R C 0.046 176.357 176.300 0.018 0.000 0.920 35 R CA -0.076 55.900 56.100 -0.208 0.000 1.046 35 R CB -0.017 30.133 30.300 -0.251 0.000 0.984 35 R HN 0.482 nan 8.270 nan 0.000 0.493 36 D N 0.707 121.172 120.400 0.109 0.000 2.348 36 D HA -0.024 4.616 4.640 -0.000 0.000 0.259 36 D C 0.870 177.326 176.300 0.260 0.000 1.296 36 D CA 0.160 54.248 54.000 0.147 0.000 0.931 36 D CB 0.505 41.373 40.800 0.113 0.000 1.067 36 D HN -0.020 nan 8.370 nan 0.000 0.503 37 R N 1.993 122.669 120.500 0.294 0.000 2.237 37 R HA -0.034 4.306 4.340 -0.000 0.000 0.219 37 R C 0.826 177.190 176.300 0.106 0.000 1.080 37 R CA 0.684 56.966 56.100 0.302 0.000 0.995 37 R CB 0.246 30.727 30.300 0.302 0.000 0.875 37 R HN 0.268 nan 8.270 nan 0.000 0.462 38 S N 0.418 116.173 115.700 0.091 0.000 2.634 38 S HA 0.002 4.472 4.470 -0.000 0.000 0.221 38 S C -0.057 174.560 174.600 0.028 0.000 0.952 38 S CA -0.269 57.955 58.200 0.039 0.000 0.930 38 S CB 0.027 63.248 63.200 0.034 0.000 0.780 38 S HN 0.305 nan 8.310 nan 0.000 0.498 39 D N 1.894 122.331 120.400 0.062 0.000 2.390 39 D HA 0.005 4.645 4.640 -0.000 0.000 0.249 39 D C 0.221 176.502 176.300 -0.033 0.000 1.144 39 D CA -0.012 54.021 54.000 0.055 0.000 0.880 39 D CB 0.680 41.566 40.800 0.143 0.000 1.182 39 D HN 0.029 nan 8.370 nan 0.000 0.451 40 Q N 2.476 122.173 119.800 -0.171 0.000 2.307 40 Q HA -0.025 4.315 4.340 -0.000 0.000 0.216 40 Q C -0.048 175.608 176.000 -0.574 0.000 0.931 40 Q CA 0.500 56.088 55.803 -0.358 0.000 0.953 40 Q CB -0.069 28.420 28.738 -0.414 0.000 1.006 40 Q HN 0.549 nan 8.270 nan 0.000 0.472 41 H N -1.282 117.801 119.070 0.023 0.000 3.650 41 H HA 0.151 4.707 4.556 -0.000 0.000 0.260 41 H C 1.298 176.642 175.328 0.028 0.000 1.194 41 H CA 0.022 56.084 56.048 0.022 0.000 1.135 41 H CB 0.610 30.392 29.762 0.033 0.000 1.612 41 H HN 0.238 nan 8.280 nan 0.000 0.703 42 I N -1.366 119.267 120.570 0.105 0.000 3.883 42 I HA 0.179 4.349 4.170 -0.000 0.000 0.326 42 I C -0.081 176.039 176.117 0.006 0.000 1.283 42 I CA -0.023 61.325 61.300 0.080 0.000 1.161 42 I CB 0.261 38.318 38.000 0.096 0.000 1.012 42 I HN -0.178 nan 8.210 nan 0.000 0.421 43 Q N 3.159 122.952 119.800 -0.011 0.000 2.323 43 Q HA 0.490 4.830 4.340 -0.000 0.000 0.257 43 Q C -0.834 175.159 176.000 -0.012 0.000 1.022 43 Q CA 0.175 55.959 55.803 -0.030 0.000 0.919 43 Q CB 2.162 30.877 28.738 -0.039 0.000 1.220 43 Q HN 0.490 nan 8.270 nan 0.000 0.427 44 L N 1.839 123.056 121.223 -0.009 0.000 2.346 44 L HA 0.434 4.774 4.340 -0.000 0.000 0.274 44 L C 0.023 176.898 176.870 0.009 0.000 1.007 44 L CA -0.617 54.222 54.840 -0.002 0.000 0.818 44 L CB 1.954 44.009 42.059 -0.007 0.000 1.284 44 L HN 0.439 nan 8.230 nan 0.000 0.424 45 Q N 3.320 123.131 119.800 0.018 0.000 2.413 45 Q HA 0.458 4.798 4.340 -0.000 0.000 0.258 45 Q C -1.415 174.633 176.000 0.080 0.000 1.037 45 Q CA -0.693 55.133 55.803 0.039 0.000 0.764 45 Q CB 1.289 30.041 28.738 0.025 0.000 1.217 45 Q HN 0.547 nan 8.270 nan 0.000 0.490 46 L N 1.921 123.199 121.223 0.092 0.000 2.367 46 L HA 0.298 4.638 4.340 -0.000 0.000 0.275 46 L C 0.184 177.142 176.870 0.147 0.000 1.129 46 L CA 0.107 55.028 54.840 0.134 0.000 0.839 46 L CB 1.468 43.613 42.059 0.143 0.000 1.133 46 L HN 0.419 nan 8.230 nan 0.000 0.453 47 S N 2.588 118.409 115.700 0.200 0.000 2.640 47 S HA 0.690 5.160 4.470 -0.000 0.000 0.320 47 S C -0.241 174.477 174.600 0.197 0.000 1.097 47 S CA -0.767 57.553 58.200 0.200 0.000 1.092 47 S CB 1.074 64.420 63.200 0.243 0.000 0.988 47 S HN 0.666 nan 8.310 nan 0.000 0.470 48 A N 4.141 127.038 122.820 0.128 0.000 2.457 48 A HA 0.311 4.631 4.320 -0.000 0.000 0.298 48 A C 0.672 178.301 177.584 0.074 0.000 1.288 48 A CA -0.240 51.847 52.037 0.083 0.000 0.956 48 A CB -0.150 18.886 19.000 0.061 0.000 1.135 48 A HN 0.909 nan 8.150 nan 0.000 0.535 49 E N 1.841 122.070 120.200 0.048 0.000 2.370 49 E HA 0.326 4.676 4.350 -0.000 0.000 0.194 49 E C -0.662 175.930 176.600 -0.013 0.000 1.057 49 E CA 0.147 56.574 56.400 0.045 0.000 1.011 49 E CB 0.024 29.763 29.700 0.065 0.000 1.132 49 E HN 0.661 nan 8.360 nan 0.000 0.450 50 S N -2.380 113.314 115.700 -0.011 0.000 2.703 50 S HA -0.042 4.428 4.470 -0.000 0.000 0.270 50 S C 0.513 175.104 174.600 -0.014 0.000 0.972 50 S CA -0.539 57.649 58.200 -0.021 0.000 0.949 50 S CB 0.565 63.738 63.200 -0.045 0.000 1.209 50 S HN -0.036 nan 8.310 nan 0.000 0.464 51 V N 0.902 120.807 119.914 -0.016 0.000 2.490 51 V HA 0.012 4.132 4.120 -0.000 0.000 0.250 51 V C 2.034 178.118 176.094 -0.016 0.000 1.061 51 V CA 2.467 64.761 62.300 -0.011 0.000 1.064 51 V CB -0.700 31.116 31.823 -0.012 0.000 0.670 51 V HN 1.007 nan 8.190 nan 0.000 0.461 52 G N -0.997 107.785 108.800 -0.030 0.000 3.079 52 G HA2 0.194 4.154 3.960 -0.000 0.000 0.233 52 G HA3 0.194 4.154 3.960 -0.000 0.000 0.233 52 G C 0.307 175.181 174.900 -0.044 0.000 1.062 52 G CA -0.224 44.853 45.100 -0.038 0.000 0.809 52 G HN 0.518 nan 8.290 nan 0.000 0.535 53 E N -0.110 120.058 120.200 -0.055 0.000 2.250 53 E HA 0.590 4.940 4.350 -0.000 0.000 0.265 53 E C -0.561 176.001 176.600 -0.063 0.000 1.033 53 E CA -0.810 55.539 56.400 -0.085 0.000 0.888 53 E CB 2.654 32.263 29.700 -0.152 0.000 1.151 53 E HN 0.151 nan 8.360 nan 0.000 0.412 54 V N -1.530 118.333 119.914 -0.085 0.000 3.216 54 V HA 0.521 4.641 4.120 -0.000 0.000 0.302 54 V C -1.754 174.266 176.094 -0.124 0.000 1.286 54 V CA -0.998 61.299 62.300 -0.004 0.000 1.048 54 V CB 1.202 33.139 31.823 0.190 0.000 1.081 54 V HN 0.599 nan 8.190 nan 0.000 0.442 55 Y N 1.370 121.728 120.300 0.097 0.000 2.446 55 Y HA 0.821 5.371 4.550 -0.000 0.000 0.345 55 Y C -0.127 175.865 175.900 0.153 0.000 0.984 55 Y CA -1.193 56.962 58.100 0.092 0.000 1.058 55 Y CB 2.216 40.722 38.460 0.077 0.000 1.220 55 Y HN 0.658 nan 8.280 nan 0.000 0.455 56 I N 4.372 125.166 120.570 0.374 0.000 2.439 56 I HA 0.364 4.534 4.170 -0.000 0.000 0.283 56 I C -1.059 175.183 176.117 0.208 0.000 1.023 56 I CA -0.690 60.739 61.300 0.216 0.000 1.100 56 I CB 1.272 39.343 38.000 0.118 0.000 1.238 56 I HN 0.511 nan 8.210 nan 0.000 0.445 57 K N 3.703 124.159 120.400 0.093 0.000 2.385 57 K HA 0.658 4.978 4.320 -0.000 0.000 0.248 57 K C -0.669 175.866 176.600 -0.109 0.000 0.955 57 K CA -0.732 55.478 56.287 -0.128 0.000 0.816 57 K CB 2.099 34.295 32.500 -0.506 0.000 1.250 57 K HN 0.320 nan 8.250 nan 0.000 0.434 58 S N 0.669 116.286 115.700 -0.139 0.000 2.545 58 S HA 0.058 4.528 4.470 -0.000 0.000 0.275 58 S C 0.955 175.505 174.600 -0.083 0.000 1.299 58 S CA -0.044 58.116 58.200 -0.068 0.000 1.048 58 S CB 0.619 63.804 63.200 -0.025 0.000 0.938 58 S HN 0.753 nan 8.310 nan 0.000 0.496 59 T N 2.058 116.583 114.554 -0.047 0.000 2.732 59 T HA -0.051 4.299 4.350 -0.000 0.000 0.261 59 T C 1.589 176.264 174.700 -0.043 0.000 1.040 59 T CA 0.933 63.005 62.100 -0.047 0.000 1.145 59 T CB -0.616 68.232 68.868 -0.034 0.000 0.866 59 T HN 0.684 nan 8.240 nan 0.000 0.427 60 E N 1.585 121.768 120.200 -0.028 0.000 2.058 60 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 60 E C 2.286 178.887 176.600 0.002 0.000 0.997 60 E CA 2.027 58.416 56.400 -0.018 0.000 0.801 60 E CB -0.283 29.397 29.700 -0.034 0.000 0.746 60 E HN 0.803 nan 8.360 nan 0.000 0.450 61 T N -4.201 110.361 114.554 0.014 0.000 3.054 61 T HA 0.307 4.657 4.350 -0.000 0.000 0.255 61 T C 1.407 176.076 174.700 -0.053 0.000 1.035 61 T CA 0.808 62.913 62.100 0.007 0.000 0.941 61 T CB 0.614 69.507 68.868 0.042 0.000 1.026 61 T HN 0.248 nan 8.240 nan 0.000 0.533 62 G N 1.459 110.194 108.800 -0.108 0.000 2.196 62 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.268 62 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.268 62 G C -0.022 174.653 174.900 -0.374 0.000 0.975 62 G CA 0.441 45.412 45.100 -0.216 0.000 0.648 62 G HN 0.685 nan 8.290 nan 0.000 0.538 63 Q N -0.539 119.125 119.800 -0.226 0.000 2.352 63 Q HA 0.474 4.814 4.340 -0.000 0.000 0.260 63 Q C -0.406 175.430 176.000 -0.274 0.000 0.976 63 Q CA -0.117 55.582 55.803 -0.175 0.000 0.881 63 Q CB 0.461 29.189 28.738 -0.016 0.000 1.235 63 Q HN 0.471 nan 8.270 nan 0.000 0.419 64 Y N 1.076 121.406 120.300 0.049 0.000 2.334 64 Y HA 0.233 4.783 4.550 -0.000 0.000 0.328 64 Y C -0.020 175.917 175.900 0.060 0.000 1.130 64 Y CA -1.067 57.064 58.100 0.052 0.000 1.163 64 Y CB 0.692 39.169 38.460 0.030 0.000 1.207 64 Y HN 0.481 nan 8.280 nan 0.000 0.471 65 L N 3.436 124.791 121.223 0.220 0.000 2.410 65 L HA 0.631 4.971 4.340 -0.000 0.000 0.273 65 L C -0.258 176.672 176.870 0.101 0.000 1.144 65 L CA 0.038 54.979 54.840 0.169 0.000 0.863 65 L CB -0.629 41.565 42.059 0.225 0.000 1.140 65 L HN 0.720 nan 8.230 nan 0.000 0.463 69 T N -3.170 111.578 114.554 0.323 0.000 2.996 69 T HA -0.134 4.216 4.350 -0.000 0.000 0.271 69 T C 0.931 175.794 174.700 0.272 0.000 1.126 69 T CA 1.657 63.934 62.100 0.296 0.000 1.103 69 T CB -0.320 68.694 68.868 0.243 0.000 0.870 69 T HN 0.476 nan 8.240 nan 0.000 0.528 70 D N 0.812 121.308 120.400 0.160 0.000 2.339 70 D HA 0.232 4.872 4.640 -0.000 0.000 0.217 70 D C 1.680 177.839 176.300 -0.235 0.000 1.050 70 D CA 0.618 54.636 54.000 0.030 0.000 0.856 70 D CB -0.571 40.243 40.800 0.022 0.000 0.922 70 D HN 0.499 nan 8.370 nan 0.000 0.518 71 G N 0.493 109.134 108.800 -0.266 0.000 2.179 71 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 71 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 71 G C 0.124 174.891 174.900 -0.223 0.000 0.977 71 G CA 0.387 45.128 45.100 -0.599 0.000 0.641 71 G HN 0.407 nan 8.290 nan 0.000 0.533 72 L N 1.218 122.408 121.223 -0.056 0.000 2.331 72 L HA 0.745 5.085 4.340 -0.000 0.000 0.278 72 L C 0.342 177.275 176.870 0.106 0.000 1.106 72 L CA -0.902 53.950 54.840 0.020 0.000 0.824 72 L CB 0.655 42.747 42.059 0.056 0.000 1.142 72 L HN 0.051 nan 8.230 nan 0.000 0.443 73 L N 6.881 128.147 121.223 0.072 0.000 2.371 73 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 73 L C -0.493 176.476 176.870 0.164 0.000 1.124 73 L CA 0.355 55.239 54.840 0.073 0.000 0.816 73 L CB 0.638 42.720 42.059 0.038 0.000 1.129 73 L HN 0.699 nan 8.230 nan 0.000 0.448 74 Y N -0.244 120.117 120.300 0.101 0.000 2.597 74 Y HA 0.787 5.337 4.550 -0.000 0.000 0.340 74 Y C -0.094 175.863 175.900 0.095 0.000 1.097 74 Y CA -1.974 56.174 58.100 0.079 0.000 1.037 74 Y CB 1.274 39.777 38.460 0.072 0.000 1.305 74 Y HN 0.557 nan 8.280 nan 0.000 0.463 75 G N 1.572 110.600 108.800 0.379 0.000 2.404 75 G HA2 0.440 4.400 3.960 -0.000 0.000 0.316 75 G HA3 0.440 4.400 3.960 -0.000 0.000 0.316 75 G C -0.878 174.241 174.900 0.365 0.000 1.074 75 G CA -0.498 44.764 45.100 0.269 0.000 0.989 75 G HN 0.713 nan 8.290 nan 0.000 0.430 76 S N 1.466 117.411 115.700 0.408 0.000 2.610 76 S HA 0.220 4.690 4.470 -0.000 0.000 0.273 76 S C 1.190 175.952 174.600 0.270 0.000 1.274 76 S CA -0.540 57.894 58.200 0.389 0.000 1.023 76 S CB 1.399 64.885 63.200 0.475 0.000 0.962 76 S HN 0.625 nan 8.310 nan 0.000 0.523 77 Q N 0.911 120.835 119.800 0.206 0.000 2.408 77 Q HA 0.137 4.477 4.340 -0.000 0.000 0.205 77 Q C -0.261 175.889 176.000 0.249 0.000 0.919 77 Q CA 0.478 56.382 55.803 0.169 0.000 0.932 77 Q CB 0.569 29.363 28.738 0.095 0.000 1.058 77 Q HN 0.498 nan 8.270 nan 0.000 0.517 78 T N 3.018 117.709 114.554 0.229 0.000 2.809 78 T HA 0.250 4.600 4.350 -0.000 0.000 0.284 78 T C -2.690 171.991 174.700 -0.031 0.000 0.992 78 T CA -1.539 60.629 62.100 0.114 0.000 0.957 78 T CB 1.811 70.715 68.868 0.060 0.000 0.942 78 T HN -0.055 nan 8.240 nan 0.000 0.439 79 P HA 0.089 nan 4.420 nan 0.000 0.266 79 P C -0.419 176.741 177.300 -0.234 0.000 1.419 79 P CA -0.213 62.472 63.100 -0.692 0.000 1.112 79 P CB -0.038 30.850 31.700 -1.355 0.000 1.438 80 N N 2.342 120.998 118.700 -0.072 0.000 2.681 80 N HA 0.116 4.856 4.740 -0.000 0.000 0.311 80 N C 1.055 176.555 175.510 -0.017 0.000 1.303 80 N CA -0.753 52.287 53.050 -0.018 0.000 0.926 80 N CB 0.892 39.391 38.487 0.021 0.000 1.136 80 N HN 0.217 nan 8.380 nan 0.000 0.592 81 E N 0.041 120.219 120.200 -0.036 0.000 2.153 81 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 81 E C 0.796 177.311 176.600 -0.140 0.000 0.988 81 E CA 1.244 57.590 56.400 -0.089 0.000 0.811 81 E CB -0.363 29.288 29.700 -0.082 0.000 0.746 81 E HN 0.583 nan 8.360 nan 0.000 0.466 82 E N -0.029 120.119 120.200 -0.087 0.000 2.511 82 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 82 E C 1.161 177.588 176.600 -0.288 0.000 1.066 82 E CA 0.376 56.710 56.400 -0.110 0.000 0.871 82 E CB 0.074 29.796 29.700 0.037 0.000 0.863 82 E HN 0.399 nan 8.360 nan 0.000 0.520 83 C N 0.426 119.552 119.300 -0.290 0.000 2.799 83 C HA 0.243 4.703 4.460 -0.000 0.000 0.267 83 C C 1.063 175.620 174.990 -0.721 0.000 1.257 83 C CA -0.513 58.290 59.018 -0.359 0.000 1.702 83 C CB -0.594 27.157 27.740 0.019 0.000 1.934 83 C HN 0.237 nan 8.230 nan 0.000 0.594 84 L N 1.231 121.999 121.223 -0.758 0.000 2.350 84 L HA 0.496 4.836 4.340 -0.000 0.000 0.275 84 L C -0.771 175.625 176.870 -0.790 0.000 1.099 84 L CA 0.147 54.519 54.840 -0.781 0.000 0.808 84 L CB 0.752 42.482 42.059 -0.547 0.000 1.149 84 L HN 0.099 nan 8.230 nan 0.000 0.442 85 F N 2.497 122.363 119.950 -0.140 0.000 2.569 85 F HA 0.414 4.941 4.527 -0.000 0.000 0.312 85 F C -0.305 175.456 175.800 -0.064 0.000 1.109 85 F CA -0.814 57.154 58.000 -0.055 0.000 0.919 85 F CB 1.528 40.568 39.000 0.066 0.000 1.211 85 F HN 0.112 nan 8.300 nan 0.000 0.446 86 L N 2.595 123.881 121.223 0.106 0.000 2.342 86 L HA 0.285 4.625 4.340 -0.000 0.000 0.285 86 L C 0.341 177.168 176.870 -0.070 0.000 1.095 86 L CA -0.183 54.647 54.840 -0.017 0.000 0.843 86 L CB 0.562 42.576 42.059 -0.075 0.000 1.201 86 L HN 0.673 nan 8.230 nan 0.000 0.445 87 E N 5.130 125.270 120.200 -0.099 0.000 2.259 87 E HA 0.284 4.634 4.350 -0.000 0.000 0.281 87 E C -0.722 175.751 176.600 -0.212 0.000 1.037 87 E CA -0.583 55.627 56.400 -0.317 0.000 0.854 87 E CB 0.709 30.268 29.700 -0.234 0.000 1.051 87 E HN 0.428 nan 8.360 nan 0.000 0.409 88 R N 3.207 123.571 120.500 -0.226 0.000 2.774 88 R HA 0.458 4.798 4.340 -0.000 0.000 0.272 88 R C -1.184 175.087 176.300 -0.048 0.000 1.000 88 R CA -1.068 54.972 56.100 -0.100 0.000 0.906 88 R CB 0.927 31.188 30.300 -0.065 0.000 1.227 88 R HN 0.455 nan 8.270 nan 0.000 0.468 89 L N 1.496 122.717 121.223 -0.002 0.000 2.317 89 L HA 0.384 4.724 4.340 -0.000 0.000 0.281 89 L C 0.434 177.338 176.870 0.057 0.000 1.024 89 L CA -0.473 54.395 54.840 0.047 0.000 0.810 89 L CB 1.301 43.392 42.059 0.053 0.000 1.240 89 L HN 0.607 nan 8.230 nan 0.000 0.427 90 E N 0.489 120.754 120.200 0.108 0.000 2.254 90 E HA 0.279 4.629 4.350 -0.000 0.000 0.258 90 E C 0.735 177.345 176.600 0.017 0.000 1.033 90 E CA -0.619 55.867 56.400 0.143 0.000 0.893 90 E CB 0.429 30.293 29.700 0.273 0.000 1.204 90 E HN 0.537 nan 8.360 nan 0.000 0.425 91 E N 0.428 120.650 120.200 0.037 0.000 2.149 91 E HA -0.362 3.988 4.350 -0.000 0.000 0.215 91 E C 0.517 176.945 176.600 -0.287 0.000 1.055 91 E CA 2.256 58.607 56.400 -0.083 0.000 0.870 91 E CB -0.222 29.479 29.700 0.002 0.000 0.764 91 E HN 0.559 nan 8.360 nan 0.000 0.463 92 N N -0.080 118.554 118.700 -0.111 0.000 2.434 92 N HA 0.010 4.750 4.740 -0.000 0.000 0.196 92 N C -0.816 174.641 175.510 -0.088 0.000 1.183 92 N CA 0.859 53.878 53.050 -0.051 0.000 0.849 92 N CB 0.009 38.611 38.487 0.192 0.000 0.992 92 N HN 0.345 nan 8.380 nan 0.000 0.460 93 H N -2.943 116.144 119.070 0.029 0.000 2.931 93 H HA -0.182 4.374 4.556 -0.000 0.000 0.290 93 H C -0.893 174.360 175.328 -0.125 0.000 1.264 93 H CA 0.440 56.455 56.048 -0.054 0.000 1.140 93 H CB -2.606 27.090 29.762 -0.109 0.000 1.343 93 H HN 0.278 nan 8.280 nan 0.000 0.403 94 Y N 0.023 120.401 120.300 0.131 0.000 2.568 94 Y HA 0.483 5.033 4.550 -0.000 0.000 0.327 94 Y C 0.864 176.852 175.900 0.146 0.000 1.163 94 Y CA -1.031 57.163 58.100 0.157 0.000 1.219 94 Y CB 0.962 39.506 38.460 0.140 0.000 1.308 94 Y HN 0.125 nan 8.280 nan 0.000 0.503 95 N N -0.002 118.931 118.700 0.389 0.000 2.430 95 N HA 0.441 5.181 4.740 -0.000 0.000 0.292 95 N C -1.073 174.581 175.510 0.239 0.000 1.051 95 N CA -0.504 52.679 53.050 0.221 0.000 0.917 95 N CB 1.425 40.059 38.487 0.245 0.000 1.164 95 N HN 0.607 nan 8.380 nan 0.000 0.484 96 T N -0.948 113.612 114.554 0.009 0.000 2.876 96 T HA 0.552 4.902 4.350 -0.000 0.000 0.289 96 T C -1.300 173.255 174.700 -0.242 0.000 1.014 96 T CA -0.628 61.557 62.100 0.142 0.000 0.986 96 T CB 0.613 69.686 68.868 0.341 0.000 1.021 96 T HN 0.231 nan 8.240 nan 0.000 0.458 97 Y N 2.336 122.676 120.300 0.067 0.000 2.345 97 Y HA 0.567 5.117 4.550 -0.000 0.000 0.331 97 Y C 0.168 175.960 175.900 -0.181 0.000 0.959 97 Y CA -1.437 56.595 58.100 -0.113 0.000 1.204 97 Y CB 1.154 39.399 38.460 -0.357 0.000 1.135 97 Y HN 0.791 nan 8.280 nan 0.000 0.477 98 I N 2.281 122.769 120.570 -0.138 0.000 2.392 98 I HA 0.392 4.562 4.170 -0.000 0.000 0.295 98 I C 0.127 176.267 176.117 0.037 0.000 0.985 98 I CA -0.452 60.650 61.300 -0.330 0.000 1.221 98 I CB 1.168 38.734 38.000 -0.723 0.000 1.366 98 I HN 0.569 nan 8.210 nan 0.000 0.467 99 S N 6.488 122.289 115.700 0.168 0.000 2.466 99 S HA 0.009 4.479 4.470 -0.000 0.000 0.286 99 S C 1.187 175.843 174.600 0.093 0.000 1.221 99 S CA -0.031 58.414 58.200 0.409 0.000 1.091 99 S CB 0.332 63.836 63.200 0.506 0.000 0.956 99 S HN 0.863 nan 8.310 nan 0.000 0.501 100 K N 4.636 125.044 120.400 0.013 0.000 2.152 100 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 100 K C 2.025 178.517 176.600 -0.180 0.000 1.048 100 K CA 1.661 57.884 56.287 -0.107 0.000 0.933 100 K CB -0.135 32.281 32.500 -0.140 0.000 0.721 100 K HN 0.697 nan 8.250 nan 0.000 0.447 101 K N -0.123 120.131 120.400 -0.244 0.000 2.026 101 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 101 K C 0.852 177.100 176.600 -0.587 0.000 1.048 101 K CA 1.484 57.501 56.287 -0.450 0.000 0.929 101 K CB 0.031 32.163 32.500 -0.614 0.000 0.713 101 K HN 0.356 nan 8.250 nan 0.000 0.439 102 H N -0.572 118.371 119.070 -0.213 0.000 2.503 102 H HA 0.273 4.829 4.556 -0.000 0.000 0.296 102 H C 1.109 176.225 175.328 -0.352 0.000 1.097 102 H CA 0.347 56.132 56.048 -0.438 0.000 1.055 102 H CB 0.634 29.882 29.762 -0.858 0.000 1.580 102 H HN 0.304 nan 8.280 nan 0.000 0.546 103 A N 1.827 124.536 122.820 -0.184 0.000 1.917 103 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 103 A C 2.421 179.903 177.584 -0.169 0.000 1.182 103 A CA 1.876 53.808 52.037 -0.174 0.000 0.633 103 A CB -0.122 18.784 19.000 -0.156 0.000 0.819 103 A HN 0.473 nan 8.150 nan 0.000 0.448 104 E N 0.862 120.965 120.200 -0.161 0.000 2.153 104 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 104 E C 1.469 178.001 176.600 -0.113 0.000 0.988 104 E CA 1.712 58.039 56.400 -0.121 0.000 0.811 104 E CB -0.487 29.147 29.700 -0.110 0.000 0.746 104 E HN 0.663 nan 8.360 nan 0.000 0.466 105 K N 0.484 120.760 120.400 -0.207 0.000 2.432 105 K HA 0.007 4.327 4.320 -0.000 0.000 0.196 105 K C 0.471 177.078 176.600 0.013 0.000 1.038 105 K CA 0.408 56.581 56.287 -0.189 0.000 0.986 105 K CB -0.195 31.938 32.500 -0.611 0.000 0.782 105 K HN 0.149 nan 8.250 nan 0.000 0.485 106 N N 0.122 118.807 118.700 -0.024 0.000 2.816 106 N HA -0.124 4.616 4.740 -0.000 0.000 0.247 106 N C -1.745 173.942 175.510 0.296 0.000 1.100 106 N CA 0.275 53.354 53.050 0.049 0.000 0.687 106 N CB -0.687 37.814 38.487 0.023 0.000 1.003 106 N HN 0.150 nan 8.380 nan 0.000 0.554 107 W N 0.992 122.260 121.300 -0.053 0.000 2.316 107 W HA 0.479 5.139 4.660 -0.000 0.000 0.308 107 W C 0.393 176.859 176.519 -0.088 0.000 1.106 107 W CA -0.277 57.085 57.345 0.028 0.000 1.262 107 W CB -0.223 29.255 29.460 0.031 0.000 1.233 107 W HN 0.006 nan 8.180 nan 0.000 0.447 108 F N 1.113 121.176 119.950 0.189 0.000 2.461 108 F HA 0.523 5.050 4.527 -0.000 0.000 0.332 108 F C 0.325 176.139 175.800 0.024 0.000 1.073 108 F CA -1.333 56.723 58.000 0.094 0.000 1.017 108 F CB 0.446 39.502 39.000 0.094 0.000 1.301 108 F HN -0.300 nan 8.300 nan 0.000 0.492 109 V N 1.084 121.091 119.914 0.155 0.000 2.406 109 V HA 0.706 4.826 4.120 -0.000 0.000 0.272 109 V C 0.181 176.422 176.094 0.244 0.000 1.043 109 V CA -0.110 62.186 62.300 -0.006 0.000 0.915 109 V CB 0.544 32.151 31.823 -0.360 0.000 0.988 109 V HN 0.836 nan 8.190 nan 0.000 0.466 110 G N 4.753 113.672 108.800 0.197 0.000 2.704 110 G HA2 0.702 4.662 3.960 -0.000 0.000 0.293 110 G HA3 0.702 4.662 3.960 -0.000 0.000 0.293 110 G C -1.716 173.222 174.900 0.064 0.000 1.421 110 G CA -0.716 44.511 45.100 0.210 0.000 0.870 110 G HN 0.552 nan 8.290 nan 0.000 0.492 111 L N 1.250 122.436 121.223 -0.062 0.000 2.356 111 L HA 0.456 4.796 4.340 -0.000 0.000 0.277 111 L C 0.386 177.121 176.870 -0.226 0.000 0.996 111 L CA -0.973 53.772 54.840 -0.159 0.000 0.822 111 L CB 2.158 44.079 42.059 -0.231 0.000 1.256 111 L HN 0.418 nan 8.230 nan 0.000 0.413 112 K N 1.822 122.105 120.400 -0.194 0.000 2.286 112 K HA 0.021 4.341 4.320 -0.000 0.000 0.256 112 K C 0.970 177.431 176.600 -0.233 0.000 0.999 112 K CA -0.334 55.846 56.287 -0.177 0.000 0.908 112 K CB 0.900 33.321 32.500 -0.131 0.000 0.981 112 K HN 0.458 nan 8.250 nan 0.000 0.500 113 K N 2.155 122.458 120.400 -0.161 0.000 2.152 113 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 113 K C 1.145 177.697 176.600 -0.081 0.000 1.048 113 K CA 2.123 58.342 56.287 -0.114 0.000 0.933 113 K CB -0.214 32.246 32.500 -0.067 0.000 0.721 113 K HN 0.659 nan 8.250 nan 0.000 0.447 114 N N -0.351 118.293 118.700 -0.093 0.000 2.571 114 N HA -0.048 4.692 4.740 -0.000 0.000 0.189 114 N C 1.057 176.520 175.510 -0.079 0.000 1.154 114 N CA 1.400 54.422 53.050 -0.048 0.000 0.907 114 N CB -0.078 38.385 38.487 -0.041 0.000 0.977 114 N HN 0.348 nan 8.380 nan 0.000 0.449 115 G N -1.796 106.813 108.800 -0.319 0.000 2.195 115 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 115 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 115 G C 0.029 174.782 174.900 -0.245 0.000 0.984 115 G CA 0.308 45.109 45.100 -0.498 0.000 0.633 115 G HN 0.485 nan 8.290 nan 0.000 0.525 116 S N 0.048 115.652 115.700 -0.160 0.000 2.632 116 S HA 0.519 4.989 4.470 -0.000 0.000 0.267 116 S C 1.145 175.684 174.600 -0.103 0.000 1.276 116 S CA 0.006 58.148 58.200 -0.096 0.000 0.998 116 S CB 1.185 64.344 63.200 -0.069 0.000 0.953 116 S HN 1.418 nan 8.310 nan 0.000 0.547 117 C N 1.546 120.809 119.300 -0.061 0.000 2.605 117 C HA 0.590 5.050 4.460 -0.000 0.000 0.404 117 C C 0.143 175.097 174.990 -0.060 0.000 1.284 117 C CA -1.022 57.967 59.018 -0.047 0.000 2.199 117 C CB -0.702 27.029 27.740 -0.014 0.000 2.647 117 C HN 0.857 nan 8.230 nan 0.000 0.604 118 K N 2.762 123.126 120.400 -0.060 0.000 2.253 118 K HA 0.329 4.649 4.320 -0.000 0.000 0.277 118 K C 0.205 176.752 176.600 -0.089 0.000 1.053 118 K CA -0.232 56.012 56.287 -0.073 0.000 0.892 118 K CB 0.441 32.901 32.500 -0.068 0.000 1.102 118 K HN 0.820 nan 8.250 nan 0.000 0.469 119 R N 2.274 122.699 120.500 -0.124 0.000 2.537 119 R HA -0.088 4.252 4.340 -0.000 0.000 0.281 119 R C 1.445 177.566 176.300 -0.298 0.000 0.988 119 R CA 0.572 56.547 56.100 -0.209 0.000 1.077 119 R CB 0.310 30.474 30.300 -0.226 0.000 0.932 119 R HN 1.003 nan 8.270 nan 0.000 0.409 120 G N 5.194 113.731 108.800 -0.437 0.000 2.574 120 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 120 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 120 G C -0.760 173.726 174.900 -0.689 0.000 1.173 120 G CA 0.579 45.363 45.100 -0.525 0.000 0.772 120 G HN 0.564 nan 8.290 nan 0.000 0.585 121 P HA -0.123 nan 4.420 nan 0.000 0.220 121 P C 1.472 178.690 177.300 -0.137 0.000 1.144 121 P CA 1.096 63.887 63.100 -0.515 0.000 0.800 121 P CB -0.063 31.384 31.700 -0.422 0.000 0.772 122 R N -0.322 120.084 120.500 -0.157 0.000 2.280 122 R HA 0.072 4.412 4.340 -0.000 0.000 0.195 122 R C 1.093 177.394 176.300 0.001 0.000 0.935 122 R CA 0.493 56.559 56.100 -0.057 0.000 1.033 122 R CB 0.008 30.261 30.300 -0.079 0.000 0.964 122 R HN 0.300 nan 8.270 nan 0.000 0.489 123 T N -1.757 112.811 114.554 0.023 0.000 2.934 123 T HA 0.280 4.630 4.350 -0.000 0.000 0.283 123 T C -0.398 174.441 174.700 0.231 0.000 1.005 123 T CA -0.510 61.647 62.100 0.094 0.000 1.041 123 T CB 2.238 71.179 68.868 0.122 0.000 1.042 123 T HN 0.087 nan 8.240 nan 0.000 0.505 124 H N 0.522 119.631 119.070 0.065 0.000 3.014 124 H HA 0.222 4.778 4.556 -0.000 0.000 0.337 124 H C -1.706 173.543 175.328 -0.132 0.000 1.320 124 H CA -0.708 55.413 56.048 0.123 0.000 1.128 124 H CB 1.528 31.350 29.762 0.099 0.000 1.862 124 H HN 0.752 nan 8.280 nan 0.000 0.536 125 Y N 1.653 121.716 120.300 -0.394 0.000 2.721 125 Y HA 0.259 4.809 4.550 -0.000 0.000 0.329 125 Y C 1.234 177.091 175.900 -0.072 0.000 1.211 125 Y CA 1.862 59.760 58.100 -0.338 0.000 1.512 125 Y CB -0.213 38.224 38.460 -0.038 0.000 1.249 125 Y HN 0.903 nan 8.280 nan 0.000 0.549 126 G N 3.909 112.262 108.800 -0.745 0.000 2.218 126 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 126 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 126 G C 0.159 174.855 174.900 -0.340 0.000 0.994 126 G CA -0.010 44.705 45.100 -0.641 0.000 0.637 126 G HN 0.630 nan 8.290 nan 0.000 0.505 127 Q N 0.149 119.785 119.800 -0.273 0.000 2.368 127 Q HA 0.462 4.802 4.340 -0.000 0.000 0.237 127 Q C 1.155 177.024 176.000 -0.220 0.000 0.987 127 Q CA -0.095 55.587 55.803 -0.202 0.000 0.896 127 Q CB 0.805 29.449 28.738 -0.157 0.000 1.241 127 Q HN 0.260 nan 8.270 nan 0.000 0.485 128 K N 0.570 120.851 120.400 -0.199 0.000 2.228 128 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 128 K C 1.815 178.256 176.600 -0.265 0.000 1.051 128 K CA 0.846 56.992 56.287 -0.236 0.000 0.960 128 K CB -0.023 32.355 32.500 -0.202 0.000 0.743 128 K HN 0.663 nan 8.250 nan 0.000 0.458 129 A N 1.913 124.603 122.820 -0.216 0.000 2.084 129 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 129 A C 1.948 179.412 177.584 -0.201 0.000 1.161 129 A CA 1.407 53.317 52.037 -0.211 0.000 0.653 129 A CB -0.695 18.223 19.000 -0.138 0.000 0.802 129 A HN 0.512 nan 8.150 nan 0.000 0.457 130 I N -3.494 116.989 120.570 -0.145 0.000 4.018 130 I HA 0.326 4.496 4.170 -0.000 0.000 0.337 130 I C -0.406 175.795 176.117 0.141 0.000 1.327 130 I CA -0.339 61.005 61.300 0.073 0.000 1.100 130 I CB -0.006 37.981 38.000 -0.022 0.000 1.025 130 I HN -0.013 nan 8.210 nan 0.000 0.396 131 L N 2.494 123.619 121.223 -0.163 0.000 2.325 131 L HA 0.389 4.729 4.340 -0.000 0.000 0.284 131 L C -0.903 175.871 176.870 -0.161 0.000 1.089 131 L CA 0.052 54.795 54.840 -0.162 0.000 0.836 131 L CB -0.150 41.573 42.059 -0.560 0.000 1.184 131 L HN 0.033 nan 8.230 nan 0.000 0.444 132 F N 3.453 123.498 119.950 0.159 0.000 2.538 132 F HA 0.637 5.164 4.527 -0.000 0.000 0.325 132 F C 0.011 176.067 175.800 0.426 0.000 1.066 132 F CA -0.685 57.470 58.000 0.259 0.000 0.946 132 F CB 1.797 40.976 39.000 0.298 0.000 1.199 132 F HN 0.178 nan 8.300 nan 0.000 0.473 133 L N 4.134 125.739 121.223 0.637 0.000 2.349 133 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 133 L C -2.498 174.634 176.870 0.436 0.000 0.996 133 L CA -1.978 53.176 54.840 0.524 0.000 0.825 133 L CB 2.378 44.755 42.059 0.530 0.000 1.243 133 L HN 0.289 nan 8.230 nan 0.000 0.412 134 P HA 0.152 nan 4.420 nan 0.000 0.273 134 P C -0.850 176.558 177.300 0.179 0.000 1.428 134 P CA -0.460 62.788 63.100 0.247 0.000 0.995 134 P CB 0.753 32.580 31.700 0.212 0.000 1.286 135 L N 7.301 128.631 121.223 0.177 0.000 2.290 135 L HA 0.324 4.663 4.340 -0.000 0.000 0.284 135 L C -1.743 175.141 176.870 0.025 0.000 1.078 135 L CA -1.768 53.130 54.840 0.096 0.000 0.815 135 L CB 0.369 42.496 42.059 0.114 0.000 1.162 135 L HN 0.230 nan 8.230 nan 0.000 0.435 136 P HA 0.036 nan 4.420 nan 0.000 0.274 136 P C -0.219 177.061 177.300 -0.032 0.000 1.291 136 P CA -0.146 62.952 63.100 -0.003 0.000 0.815 136 P CB 1.195 32.899 31.700 0.007 0.000 0.897 137 V N 3.981 123.866 119.914 -0.048 0.000 2.740 137 V HA 0.185 4.305 4.120 -0.000 0.000 0.303 137 V C 0.280 176.351 176.094 -0.039 0.000 1.054 137 V CA 1.004 63.265 62.300 -0.065 0.000 1.106 137 V CB -0.109 31.669 31.823 -0.075 0.000 0.957 137 V HN 0.922 nan 8.190 nan 0.000 0.486 138 S N 0.000 115.677 115.700 -0.038 0.000 2.498 138 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 138 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 138 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517