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 2hw9_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PCLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.825 175.800 0.042 0.000 0.967 1 F CA 0.000 58.026 58.000 0.043 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 N N 3.162 121.874 118.700 0.019 0.000 2.442 2 N HA 0.457 5.197 4.740 0.000 0.000 0.265 2 N C -0.524 174.911 175.510 -0.126 0.000 1.138 2 N CA 0.221 53.256 53.050 -0.025 0.000 0.956 2 N CB 1.501 40.001 38.487 0.022 0.000 1.067 2 N HN 0.303 nan 8.380 nan 0.000 0.474 3 L N 3.200 124.321 121.223 -0.171 0.000 2.334 3 L HA 0.559 4.899 4.340 0.000 0.000 0.272 3 L C -2.070 174.744 176.870 -0.094 0.000 1.020 3 L CA -2.015 52.711 54.840 -0.190 0.000 0.812 3 L CB 1.369 43.265 42.059 -0.271 0.000 1.264 3 L HN 0.230 nan 8.230 nan 0.000 0.439 4 P HA 0.177 nan 4.420 nan 0.000 0.274 4 P C -2.051 175.216 177.300 -0.054 0.000 1.237 4 P CA -1.143 61.931 63.100 -0.043 0.000 0.793 4 P CB 0.019 31.709 31.700 -0.017 0.000 0.977 5 P HA 0.027 nan 4.420 nan 0.000 0.231 5 P C 0.797 178.054 177.300 -0.072 0.000 1.168 5 P CA 0.559 63.628 63.100 -0.052 0.000 0.779 5 P CB 0.067 31.746 31.700 -0.035 0.000 0.844 6 G N 1.191 109.947 108.800 -0.073 0.000 2.611 6 G HA2 0.285 4.245 3.960 0.000 0.000 0.273 6 G HA3 0.285 4.245 3.960 0.000 0.000 0.273 6 G C -0.125 174.640 174.900 -0.224 0.000 1.305 6 G CA -0.323 44.718 45.100 -0.098 0.000 1.010 6 G HN 0.451 nan 8.290 nan 0.000 0.509 7 N N -3.713 114.832 118.700 -0.257 0.000 3.102 7 N HA 0.443 5.183 4.740 0.000 0.000 0.299 7 N C -1.055 174.221 175.510 -0.390 0.000 1.482 7 N CA -0.881 51.886 53.050 -0.472 0.000 0.785 7 N CB 1.000 39.343 38.487 -0.239 0.000 1.680 7 N HN 0.329 nan 8.380 nan 0.000 0.594 8 Y N -1.063 119.263 120.300 0.043 0.000 2.681 8 Y HA 0.470 5.020 4.550 0.000 0.000 0.267 8 Y C 1.008 176.930 175.900 0.037 0.000 1.166 8 Y CA -0.789 57.339 58.100 0.047 0.000 1.209 8 Y CB 0.017 38.514 38.460 0.062 0.000 1.161 8 Y HN 0.480 nan 8.280 nan 0.000 0.534 9 K N 0.956 121.413 120.400 0.096 0.000 2.147 9 K HA -0.072 4.248 4.320 0.000 0.000 0.205 9 K C 0.364 177.005 176.600 0.069 0.000 1.049 9 K CA 1.251 57.580 56.287 0.070 0.000 0.936 9 K CB 0.148 32.666 32.500 0.030 0.000 0.722 9 K HN 0.264 nan 8.250 nan 0.000 0.446 10 K N 0.164 120.606 120.400 0.070 0.000 2.400 10 K HA 0.327 4.648 4.320 0.000 0.000 0.246 10 K C -2.650 173.988 176.600 0.063 0.000 0.995 10 K CA -2.203 54.116 56.287 0.053 0.000 0.840 10 K CB 1.610 34.130 32.500 0.033 0.000 1.293 10 K HN -0.177 nan 8.250 nan 0.000 0.445 11 P HA 0.159 nan 4.420 nan 0.000 0.274 11 P C -0.408 176.911 177.300 0.032 0.000 1.256 11 P CA -0.432 62.685 63.100 0.027 0.000 0.795 11 P CB 0.583 32.283 31.700 -0.001 0.000 1.038 12 C N -1.545 117.773 119.300 0.029 0.000 3.336 12 C HA 0.749 5.209 4.460 0.000 0.000 0.339 12 C C -1.072 173.940 174.990 0.037 0.000 1.468 12 C CA -0.974 58.071 59.018 0.044 0.000 1.287 12 C CB 0.453 28.244 27.740 0.084 0.000 1.682 12 C HN 0.446 nan 8.230 nan 0.000 0.451 13 L N 0.974 122.243 121.223 0.078 0.000 2.334 13 L HA 0.631 4.971 4.340 0.000 0.000 0.273 13 L C -0.654 176.370 176.870 0.258 0.000 1.013 13 L CA -0.686 54.232 54.840 0.129 0.000 0.816 13 L CB 1.532 43.642 42.059 0.085 0.000 1.278 13 L HN 0.610 nan 8.230 nan 0.000 0.431 14 L N 2.849 124.249 121.223 0.295 0.000 2.283 14 L HA 0.327 4.667 4.340 0.000 0.000 0.281 14 L C -0.948 176.255 176.870 0.556 0.000 1.033 14 L CA -0.501 54.543 54.840 0.339 0.000 0.848 14 L CB 0.818 42.903 42.059 0.044 0.000 1.226 14 L HN 0.473 nan 8.230 nan 0.000 0.429 15 Y N 3.903 124.447 120.300 0.408 0.000 2.365 15 Y HA 0.222 4.772 4.550 0.000 0.000 0.340 15 Y C 0.041 175.979 175.900 0.063 0.000 1.016 15 Y CA -0.326 57.869 58.100 0.158 0.000 1.196 15 Y CB 1.094 39.606 38.460 0.088 0.000 1.167 15 Y HN 0.578 nan 8.280 nan 0.000 0.509 16 C N 6.759 125.675 119.300 -0.640 0.000 2.325 16 C HA 0.271 4.731 4.460 0.000 0.000 0.347 16 C C 1.537 175.933 174.990 -0.991 0.000 1.263 16 C CA 0.253 58.717 59.018 -0.924 0.000 1.806 16 C CB -0.924 26.352 27.740 -0.773 0.000 2.405 16 C HN 1.057 nan 8.230 nan 0.000 0.537 17 S N 4.117 119.400 115.700 -0.695 0.000 2.481 17 S HA -0.142 4.328 4.470 0.000 0.000 0.231 17 S C 1.575 175.945 174.600 -0.385 0.000 0.996 17 S CA 1.340 59.282 58.200 -0.429 0.000 0.942 17 S CB -0.436 62.614 63.200 -0.249 0.000 0.768 17 S HN 0.884 nan 8.310 nan 0.000 0.520 18 N N 2.622 121.064 118.700 -0.430 0.000 2.058 18 N HA -0.005 4.735 4.740 0.000 0.000 0.191 18 N C 1.539 176.915 175.510 -0.223 0.000 1.037 18 N CA 1.949 54.824 53.050 -0.293 0.000 0.848 18 N CB -0.837 37.481 38.487 -0.282 0.000 1.021 18 N HN 0.515 nan 8.380 nan 0.000 0.422 19 G N -2.920 105.738 108.800 -0.236 0.000 3.274 19 G HA2 0.365 4.325 3.960 0.000 0.000 0.250 19 G HA3 0.365 4.325 3.960 0.000 0.000 0.250 19 G C 0.653 175.241 174.900 -0.520 0.000 1.024 19 G CA 0.265 45.236 45.100 -0.216 0.000 0.840 19 G HN 0.621 nan 8.290 nan 0.000 0.522 20 G N 0.274 108.692 108.800 -0.637 0.000 2.136 20 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 20 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 20 G C 0.191 174.556 174.900 -0.891 0.000 0.989 20 G CA 0.094 44.720 45.100 -0.789 0.000 0.682 20 G HN 0.617 nan 8.290 nan 0.000 0.522 21 H N -0.885 117.840 119.070 -0.574 0.000 2.505 21 H HA 0.541 5.098 4.556 0.000 0.000 0.351 21 H C 0.027 175.082 175.328 -0.455 0.000 1.151 21 H CA -0.078 55.727 56.048 -0.405 0.000 1.339 21 H CB 0.720 30.369 29.762 -0.188 0.000 1.483 21 H HN 0.080 nan 8.280 nan 0.000 0.558 22 F N 1.145 121.192 119.950 0.162 0.000 2.404 22 F HA 0.105 4.632 4.527 0.000 0.000 0.339 22 F C 0.448 176.335 175.800 0.145 0.000 1.105 22 F CA -0.843 57.258 58.000 0.168 0.000 1.087 22 F CB 0.688 39.778 39.000 0.151 0.000 1.143 22 F HN 0.255 nan 8.300 nan 0.000 0.491 23 L N 4.356 125.763 121.223 0.307 0.000 2.455 23 L HA 0.291 4.631 4.340 0.000 0.000 0.272 23 L C -0.089 176.851 176.870 0.116 0.000 1.174 23 L CA 0.277 55.212 54.840 0.158 0.000 0.869 23 L CB 0.174 42.246 42.059 0.022 0.000 1.130 23 L HN 0.699 nan 8.230 nan 0.000 0.474 24 R N 5.256 125.802 120.500 0.077 0.000 2.621 24 R HA 0.617 4.957 4.340 0.000 0.000 0.292 24 R C -1.486 174.827 176.300 0.022 0.000 0.969 24 R CA -0.630 55.513 56.100 0.071 0.000 0.887 24 R CB 1.103 31.463 30.300 0.099 0.000 1.180 24 R HN 0.747 nan 8.270 nan 0.000 0.450 25 I N 6.490 127.070 120.570 0.017 0.000 2.405 25 I HA 0.233 4.403 4.170 0.000 0.000 0.280 25 I C -0.131 175.941 176.117 -0.076 0.000 1.027 25 I CA -0.616 60.669 61.300 -0.025 0.000 1.161 25 I CB 1.381 39.359 38.000 -0.037 0.000 1.300 25 I HN 0.460 nan 8.210 nan 0.000 0.463 26 L N 7.370 128.512 121.223 -0.135 0.000 2.472 26 L HA 0.213 4.554 4.340 0.000 0.000 0.260 26 L C -1.250 175.450 176.870 -0.284 0.000 1.209 26 L CA -1.327 53.321 54.840 -0.320 0.000 0.817 26 L CB 0.362 42.300 42.059 -0.201 0.000 1.106 26 L HN 0.294 nan 8.230 nan 0.000 0.479 27 P HA -0.181 nan 4.420 nan 0.000 0.218 27 P C 0.645 177.894 177.300 -0.085 0.000 1.148 27 P CA 1.163 64.155 63.100 -0.179 0.000 0.822 27 P CB 0.013 31.624 31.700 -0.149 0.000 0.784 28 D N -1.794 118.557 120.400 -0.081 0.000 2.363 28 D HA 0.023 4.663 4.640 0.000 0.000 0.226 28 D C 1.428 177.724 176.300 -0.007 0.000 1.020 28 D CA 0.910 54.889 54.000 -0.035 0.000 0.892 28 D CB -0.924 39.856 40.800 -0.033 0.000 0.900 28 D HN 0.259 nan 8.370 nan 0.000 0.531 29 G N -0.764 108.030 108.800 -0.010 0.000 2.176 29 G HA2 -0.245 3.715 3.960 0.000 0.000 0.232 29 G HA3 -0.245 3.715 3.960 0.000 0.000 0.232 29 G C 0.412 175.344 174.900 0.052 0.000 0.986 29 G CA 0.207 45.333 45.100 0.044 0.000 0.643 29 G HN 0.465 nan 8.290 nan 0.000 0.522 30 T N 0.772 115.331 114.554 0.008 0.000 2.919 30 T HA 0.487 4.837 4.350 0.000 0.000 0.302 30 T C 0.277 174.977 174.700 0.001 0.000 1.031 30 T CA 0.326 62.431 62.100 0.009 0.000 1.127 30 T CB 2.066 70.925 68.868 -0.016 0.000 0.952 30 T HN 0.502 nan 8.240 nan 0.000 0.540 31 V N 4.673 124.595 119.914 0.013 0.000 2.540 31 V HA 0.613 4.733 4.120 0.000 0.000 0.302 31 V C -0.411 175.678 176.094 -0.009 0.000 1.035 31 V CA -0.701 61.599 62.300 0.000 0.000 0.873 31 V CB 1.893 33.718 31.823 0.005 0.000 0.992 31 V HN 1.108 nan 8.190 nan 0.000 0.428 32 D N 2.944 123.337 120.400 -0.011 0.000 3.145 32 D HA 0.602 5.242 4.640 0.000 0.000 0.345 32 D C -0.320 175.973 176.300 -0.012 0.000 1.391 32 D CA -0.193 53.790 54.000 -0.028 0.000 0.930 32 D CB 1.497 42.274 40.800 -0.039 0.000 1.451 32 D HN 0.752 nan 8.370 nan 0.000 0.555 33 G N -1.661 107.104 108.800 -0.057 0.000 2.563 33 G HA2 0.561 4.521 3.960 0.000 0.000 0.302 33 G HA3 0.561 4.521 3.960 0.000 0.000 0.302 33 G C -1.411 173.514 174.900 0.042 0.000 1.301 33 G CA -0.494 44.606 45.100 0.001 0.000 0.965 33 G HN 0.548 nan 8.290 nan 0.000 0.480 34 T N -0.609 114.079 114.554 0.225 0.000 2.909 34 T HA 0.419 4.769 4.350 0.000 0.000 0.299 34 T C 0.751 175.674 174.700 0.371 0.000 1.073 34 T CA -0.660 61.614 62.100 0.290 0.000 0.999 34 T CB 1.650 70.645 68.868 0.211 0.000 1.098 34 T HN 0.405 nan 8.240 nan 0.000 0.477 35 R N 1.231 121.906 120.500 0.291 0.000 2.297 35 R HA 0.104 4.444 4.340 0.000 0.000 0.197 35 R C -0.102 176.389 176.300 0.318 0.000 0.943 35 R CA -0.049 56.161 56.100 0.183 0.000 1.038 35 R CB 0.103 30.411 30.300 0.013 0.000 0.957 35 R HN 0.523 nan 8.270 nan 0.000 0.484 36 D N 1.401 121.962 120.400 0.267 0.000 2.348 36 D HA -0.022 4.618 4.640 0.000 0.000 0.259 36 D C 0.811 177.205 176.300 0.157 0.000 1.296 36 D CA 0.185 54.296 54.000 0.185 0.000 0.931 36 D CB 0.552 41.423 40.800 0.118 0.000 1.067 36 D HN -0.080 nan 8.370 nan 0.000 0.503 37 R N 1.903 122.470 120.500 0.111 0.000 2.285 37 R HA -0.087 4.253 4.340 0.000 0.000 0.213 37 R C 1.485 177.689 176.300 -0.161 0.000 1.068 37 R CA 1.057 57.058 56.100 -0.165 0.000 1.004 37 R CB 0.187 30.430 30.300 -0.096 0.000 0.873 37 R HN 0.454 nan 8.270 nan 0.000 0.467 38 S N -0.797 114.867 115.700 -0.060 0.000 2.548 38 S HA -0.018 4.452 4.470 0.000 0.000 0.215 38 S C 0.492 175.054 174.600 -0.063 0.000 0.976 38 S CA -0.415 57.748 58.200 -0.061 0.000 0.908 38 S CB 0.108 63.291 63.200 -0.028 0.000 0.781 38 S HN 0.172 nan 8.310 nan 0.000 0.519 39 D N 1.700 122.074 120.400 -0.043 0.000 2.488 39 D HA -0.019 4.621 4.640 0.000 0.000 0.238 39 D C 0.421 176.659 176.300 -0.104 0.000 1.138 39 D CA 0.317 54.298 54.000 -0.031 0.000 0.873 39 D CB 0.716 41.541 40.800 0.041 0.000 1.183 39 D HN 0.207 nan 8.370 nan 0.000 0.458 40 Q N 2.077 121.758 119.800 -0.198 0.000 2.403 40 Q HA -0.037 4.303 4.340 0.000 0.000 0.203 40 Q C 0.252 175.983 176.000 -0.449 0.000 0.932 40 Q CA 0.513 56.115 55.803 -0.334 0.000 0.945 40 Q CB 0.078 28.575 28.738 -0.403 0.000 1.045 40 Q HN 0.565 nan 8.270 nan 0.000 0.511 41 H N -0.510 118.546 119.070 -0.023 0.000 2.486 41 H HA 0.200 4.757 4.556 0.000 0.000 0.284 41 H C 1.437 176.753 175.328 -0.020 0.000 1.103 41 H CA -0.071 55.963 56.048 -0.023 0.000 1.089 41 H CB 0.323 30.078 29.762 -0.013 0.000 1.603 41 H HN 0.171 nan 8.280 nan 0.000 0.557 42 I N -2.467 118.123 120.570 0.033 0.000 4.082 42 I HA 0.228 4.398 4.170 0.000 0.000 0.337 42 I C -0.376 175.730 176.117 -0.018 0.000 1.352 42 I CA -0.342 60.975 61.300 0.030 0.000 1.097 42 I CB 0.370 38.387 38.000 0.028 0.000 1.048 42 I HN -0.110 nan 8.210 nan 0.000 0.393 43 Q N 3.018 122.790 119.800 -0.048 0.000 2.296 43 Q HA 0.590 4.930 4.340 0.000 0.000 0.263 43 Q C -0.897 175.075 176.000 -0.046 0.000 1.026 43 Q CA 0.588 56.358 55.803 -0.055 0.000 0.912 43 Q CB 1.434 30.130 28.738 -0.069 0.000 1.198 43 Q HN 0.444 nan 8.270 nan 0.000 0.407 44 L N 1.880 123.079 121.223 -0.041 0.000 2.333 44 L HA 0.586 4.926 4.340 0.000 0.000 0.269 44 L C -0.409 176.436 176.870 -0.042 0.000 1.010 44 L CA -1.249 53.556 54.840 -0.058 0.000 0.818 44 L CB 1.942 43.955 42.059 -0.077 0.000 1.306 44 L HN 0.425 nan 8.230 nan 0.000 0.430 45 Q N 2.235 122.002 119.800 -0.055 0.000 2.327 45 Q HA 0.548 4.888 4.340 0.000 0.000 0.270 45 Q C -1.602 174.381 176.000 -0.029 0.000 1.022 45 Q CA -0.375 55.414 55.803 -0.023 0.000 0.773 45 Q CB 1.687 30.409 28.738 -0.027 0.000 1.251 45 Q HN 0.421 nan 8.270 nan 0.000 0.457 46 L N 2.275 123.484 121.223 -0.023 0.000 2.379 46 L HA 0.766 5.107 4.340 0.000 0.000 0.269 46 L C -0.238 176.497 176.870 -0.226 0.000 1.084 46 L CA 0.192 54.946 54.840 -0.143 0.000 0.802 46 L CB 1.769 43.699 42.059 -0.216 0.000 1.175 46 L HN 0.883 nan 8.230 nan 0.000 0.448 47 S N 0.506 116.033 115.700 -0.288 0.000 2.541 47 S HA 0.913 5.383 4.470 0.000 0.000 0.271 47 S C -0.929 173.545 174.600 -0.210 0.000 1.133 47 S CA -0.717 57.379 58.200 -0.172 0.000 0.876 47 S CB 1.544 64.799 63.200 0.091 0.000 1.105 47 S HN 0.798 nan 8.310 nan 0.000 0.470 48 A N 0.973 123.748 122.820 -0.075 0.000 2.303 48 A HA 0.788 5.108 4.320 0.000 0.000 0.317 48 A C 0.549 178.183 177.584 0.083 0.000 1.149 48 A CA -0.369 51.679 52.037 0.018 0.000 0.822 48 A CB 1.063 20.202 19.000 0.231 0.000 1.131 48 A HN 0.983 nan 8.150 nan 0.000 0.493 49 E N 1.114 121.323 120.200 0.015 0.000 2.799 49 E HA 0.293 4.643 4.350 0.000 0.000 0.298 49 E C 0.577 177.207 176.600 0.051 0.000 0.805 49 E CA 0.718 57.142 56.400 0.040 0.000 1.265 49 E CB 0.041 29.689 29.700 -0.087 0.000 2.052 49 E HN 0.577 nan 8.360 nan 0.000 0.541 50 S N -0.218 115.500 115.700 0.029 0.000 2.681 50 S HA 0.344 4.814 4.470 0.000 0.000 0.270 50 S C -0.550 174.111 174.600 0.102 0.000 1.209 50 S CA -0.640 57.597 58.200 0.062 0.000 0.988 50 S CB 1.205 64.433 63.200 0.047 0.000 1.006 50 S HN 0.262 nan 8.310 nan 0.000 0.558 51 V N 1.794 121.794 119.914 0.144 0.000 2.557 51 V HA 0.321 4.441 4.120 0.000 0.000 0.301 51 V C 1.460 177.688 176.094 0.223 0.000 1.026 51 V CA 1.334 63.752 62.300 0.198 0.000 1.137 51 V CB -0.358 31.625 31.823 0.266 0.000 0.917 51 V HN 1.251 nan 8.190 nan 0.000 0.484 52 G N 3.773 112.645 108.800 0.120 0.000 2.179 52 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 52 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 52 G C -0.024 174.918 174.900 0.071 0.000 0.977 52 G CA 0.248 45.364 45.100 0.028 0.000 0.641 52 G HN 0.710 nan 8.290 nan 0.000 0.533 53 E N -0.215 120.025 120.200 0.067 0.000 2.171 53 E HA 0.597 4.947 4.350 0.000 0.000 0.271 53 E C 0.110 176.670 176.600 -0.067 0.000 0.916 53 E CA -0.491 55.904 56.400 -0.009 0.000 0.774 53 E CB 2.704 32.362 29.700 -0.069 0.000 1.128 53 E HN 0.760 nan 8.360 nan 0.000 0.403 54 V N -0.072 119.794 119.914 -0.079 0.000 3.040 54 V HA 0.577 4.697 4.120 0.000 0.000 0.312 54 V C -1.375 174.603 176.094 -0.194 0.000 1.115 54 V CA -0.880 61.333 62.300 -0.146 0.000 0.998 54 V CB 1.153 32.936 31.823 -0.066 0.000 1.042 54 V HN 0.533 nan 8.190 nan 0.000 0.433 55 Y N 1.656 121.965 120.300 0.016 0.000 2.409 55 Y HA 0.763 5.313 4.550 0.000 0.000 0.339 55 Y C 0.106 176.039 175.900 0.056 0.000 1.033 55 Y CA -1.018 57.144 58.100 0.104 0.000 1.094 55 Y CB 1.977 40.507 38.460 0.116 0.000 1.210 55 Y HN 0.569 nan 8.280 nan 0.000 0.456 56 I N 3.548 124.260 120.570 0.236 0.000 2.382 56 I HA 0.325 4.495 4.170 0.000 0.000 0.285 56 I C -0.563 175.557 176.117 0.005 0.000 1.007 56 I CA -0.667 60.629 61.300 -0.007 0.000 1.142 56 I CB 1.234 39.094 38.000 -0.233 0.000 1.289 56 I HN 0.418 nan 8.210 nan 0.000 0.453 57 K N 4.437 124.781 120.400 -0.094 0.000 2.221 57 K HA 0.431 4.752 4.320 0.000 0.000 0.258 57 K C -0.226 176.236 176.600 -0.230 0.000 0.944 57 K CA -0.455 55.644 56.287 -0.314 0.000 0.823 57 K CB 1.829 34.029 32.500 -0.498 0.000 1.113 57 K HN 0.526 nan 8.250 nan 0.000 0.431 58 S N 2.148 117.709 115.700 -0.232 0.000 2.481 58 S HA 0.007 4.478 4.470 0.000 0.000 0.276 58 S C 1.181 175.701 174.600 -0.132 0.000 1.247 58 S CA -0.134 57.988 58.200 -0.130 0.000 1.053 58 S CB 0.664 63.817 63.200 -0.078 0.000 0.925 58 S HN 0.738 nan 8.310 nan 0.000 0.491 59 T N 2.085 116.583 114.554 -0.092 0.000 2.951 59 T HA -0.036 4.314 4.350 0.000 0.000 0.268 59 T C 1.429 176.092 174.700 -0.062 0.000 1.073 59 T CA 1.076 63.127 62.100 -0.082 0.000 1.134 59 T CB -0.301 68.529 68.868 -0.063 0.000 0.884 59 T HN 0.653 nan 8.240 nan 0.000 0.479 60 E N 2.099 122.274 120.200 -0.043 0.000 2.046 60 E HA -0.081 4.269 4.350 0.000 0.000 0.190 60 E C 2.320 178.928 176.600 0.013 0.000 0.982 60 E CA 1.926 58.313 56.400 -0.021 0.000 0.800 60 E CB -0.475 29.208 29.700 -0.028 0.000 0.756 60 E HN 0.716 nan 8.360 nan 0.000 0.449 61 T N -4.278 110.292 114.554 0.026 0.000 3.014 61 T HA 0.313 4.663 4.350 0.000 0.000 0.250 61 T C 1.561 176.233 174.700 -0.046 0.000 1.060 61 T CA 0.601 62.707 62.100 0.011 0.000 1.040 61 T CB 0.384 69.267 68.868 0.024 0.000 0.971 61 T HN 0.351 nan 8.240 nan 0.000 0.497 62 G N 1.277 110.015 108.800 -0.104 0.000 2.179 62 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 62 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 62 G C -0.077 174.662 174.900 -0.268 0.000 0.977 62 G CA 0.230 45.222 45.100 -0.180 0.000 0.641 62 G HN 0.702 nan 8.290 nan 0.000 0.533 63 Q N -0.769 118.919 119.800 -0.186 0.000 2.354 63 Q HA 0.576 4.916 4.340 0.000 0.000 0.244 63 Q C -0.510 175.325 176.000 -0.275 0.000 0.969 63 Q CA -0.233 55.492 55.803 -0.129 0.000 0.885 63 Q CB 0.704 29.419 28.738 -0.039 0.000 1.241 63 Q HN 0.427 nan 8.270 nan 0.000 0.461 64 Y N 0.407 120.679 120.300 -0.046 0.000 2.387 64 Y HA 0.290 4.840 4.550 0.000 0.000 0.336 64 Y C -0.137 175.723 175.900 -0.067 0.000 1.067 64 Y CA -0.968 57.110 58.100 -0.037 0.000 1.114 64 Y CB 0.946 39.395 38.460 -0.018 0.000 1.208 64 Y HN 0.490 nan 8.280 nan 0.000 0.458 65 L N 2.999 124.285 121.223 0.105 0.000 2.453 65 L HA 0.581 4.922 4.340 0.000 0.000 0.272 65 L C -0.268 176.683 176.870 0.134 0.000 1.182 65 L CA 0.312 55.163 54.840 0.019 0.000 0.858 65 L CB -0.025 41.974 42.059 -0.100 0.000 1.120 65 L HN 0.737 nan 8.230 nan 0.000 0.474 66 A N 6.289 129.063 122.820 -0.077 0.000 2.539 66 A HA 0.712 5.032 4.320 0.000 0.000 0.296 66 A C -1.139 176.453 177.584 0.013 0.000 1.073 66 A CA -0.673 51.269 52.037 -0.158 0.000 0.700 66 A CB 1.411 19.904 19.000 -0.845 0.000 1.296 66 A HN 0.766 nan 8.150 nan 0.000 0.405 67 M N 2.494 122.228 119.600 0.223 0.000 2.253 67 M HA 0.439 4.919 4.480 0.000 0.000 0.314 67 M C -1.048 175.509 176.300 0.427 0.000 1.019 67 M CA -0.593 54.918 55.300 0.353 0.000 0.932 67 M CB 1.225 34.077 32.600 0.420 0.000 1.606 67 M HN 0.941 nan 8.290 nan 0.000 0.430 68 D N 2.180 122.847 120.400 0.445 0.000 2.451 68 D HA 0.190 4.830 4.640 0.000 0.000 0.259 68 D C 0.985 177.452 176.300 0.278 0.000 1.201 68 D CA -0.080 54.137 54.000 0.362 0.000 1.028 68 D CB 0.319 41.219 40.800 0.167 0.000 1.095 68 D HN 0.690 nan 8.370 nan 0.000 0.539 69 T N -4.004 110.694 114.554 0.239 0.000 3.098 69 T HA -0.095 4.255 4.350 0.000 0.000 0.266 69 T C 0.667 175.470 174.700 0.172 0.000 1.145 69 T CA 0.674 62.904 62.100 0.216 0.000 1.092 69 T CB -0.272 68.721 68.868 0.208 0.000 0.908 69 T HN 0.355 nan 8.240 nan 0.000 0.526 70 D N 0.974 121.408 120.400 0.057 0.000 2.349 70 D HA 0.233 4.873 4.640 0.000 0.000 0.214 70 D C 1.593 177.668 176.300 -0.376 0.000 1.063 70 D CA 0.643 54.607 54.000 -0.060 0.000 0.847 70 D CB 0.205 40.972 40.800 -0.056 0.000 0.933 70 D HN 0.610 nan 8.370 nan 0.000 0.513 71 G N 1.045 109.593 108.800 -0.420 0.000 2.143 71 G HA2 -0.275 3.685 3.960 0.000 0.000 0.249 71 G HA3 -0.275 3.685 3.960 0.000 0.000 0.249 71 G C 0.082 174.815 174.900 -0.280 0.000 0.981 71 G CA -0.053 44.619 45.100 -0.713 0.000 0.665 71 G HN 0.205 nan 8.290 nan 0.000 0.528 72 L N 0.391 121.559 121.223 -0.093 0.000 2.343 72 L HA 0.678 5.018 4.340 0.000 0.000 0.275 72 L C 0.972 177.929 176.870 0.146 0.000 1.056 72 L CA -0.663 54.176 54.840 -0.002 0.000 0.804 72 L CB 1.380 43.435 42.059 -0.008 0.000 1.203 72 L HN 0.132 nan 8.230 nan 0.000 0.440 73 L N 3.315 124.615 121.223 0.128 0.000 2.399 73 L HA 0.468 4.808 4.340 0.000 0.000 0.266 73 L C -0.791 176.229 176.870 0.250 0.000 1.114 73 L CA -0.532 54.407 54.840 0.165 0.000 0.804 73 L CB 0.753 42.849 42.059 0.062 0.000 1.146 73 L HN 0.631 nan 8.230 nan 0.000 0.451 74 Y N -0.456 119.881 120.300 0.061 0.000 2.656 74 Y HA 0.693 5.243 4.550 0.000 0.000 0.334 74 Y C -0.401 175.535 175.900 0.060 0.000 1.179 74 Y CA -1.451 56.675 58.100 0.044 0.000 1.050 74 Y CB 1.047 39.532 38.460 0.042 0.000 1.308 74 Y HN 0.481 nan 8.280 nan 0.000 0.456 75 G N 1.074 109.937 108.800 0.103 0.000 2.322 75 G HA2 0.453 4.413 3.960 0.000 0.000 0.309 75 G HA3 0.453 4.413 3.960 0.000 0.000 0.309 75 G C -1.065 173.888 174.900 0.089 0.000 1.121 75 G CA -0.443 44.662 45.100 0.008 0.000 0.886 75 G HN 0.746 nan 8.290 nan 0.000 0.447 76 S N 1.223 116.918 115.700 -0.008 0.000 2.509 76 S HA 0.257 4.727 4.470 0.000 0.000 0.297 76 S C 1.099 175.792 174.600 0.156 0.000 1.118 76 S CA -0.694 57.574 58.200 0.113 0.000 1.074 76 S CB 1.506 64.713 63.200 0.011 0.000 1.038 76 S HN 0.526 nan 8.310 nan 0.000 0.498 77 Q N 1.645 121.538 119.800 0.154 0.000 2.297 77 Q HA 0.042 4.383 4.340 0.000 0.000 0.204 77 Q C 0.837 176.930 176.000 0.155 0.000 0.962 77 Q CA 0.904 56.785 55.803 0.129 0.000 0.879 77 Q CB -0.305 28.488 28.738 0.093 0.000 0.947 77 Q HN 0.879 nan 8.270 nan 0.000 0.462 78 T N -1.623 113.002 114.554 0.119 0.000 2.907 78 T HA 0.476 4.826 4.350 0.000 0.000 0.292 78 T C -2.795 171.792 174.700 -0.189 0.000 1.043 78 T CA -2.171 59.932 62.100 0.005 0.000 1.003 78 T CB 2.853 71.707 68.868 -0.023 0.000 1.084 78 T HN -0.164 nan 8.240 nan 0.000 0.483 79 P HA 0.258 nan 4.420 nan 0.000 0.226 79 P C -0.967 176.099 177.300 -0.390 0.000 1.832 79 P CA -0.381 62.136 63.100 -0.971 0.000 1.092 79 P CB -0.427 30.079 31.700 -1.990 0.000 1.873 80 N N 0.482 119.099 118.700 -0.139 0.000 2.681 80 N HA 0.067 4.807 4.740 0.000 0.000 0.311 80 N C 1.256 176.778 175.510 0.019 0.000 1.303 80 N CA -0.782 52.247 53.050 -0.035 0.000 0.926 80 N CB 0.114 38.589 38.487 -0.020 0.000 1.136 80 N HN 0.110 nan 8.380 nan 0.000 0.592 81 E N -1.092 119.101 120.200 -0.012 0.000 2.209 81 E HA -0.236 4.114 4.350 0.000 0.000 0.196 81 E C 0.583 177.120 176.600 -0.105 0.000 0.993 81 E CA 1.303 57.667 56.400 -0.059 0.000 0.819 81 E CB -0.435 29.224 29.700 -0.067 0.000 0.745 81 E HN 0.666 nan 8.360 nan 0.000 0.477 82 E N -0.188 119.982 120.200 -0.049 0.000 2.511 82 E HA -0.016 4.334 4.350 0.000 0.000 0.196 82 E C 0.953 177.465 176.600 -0.146 0.000 1.066 82 E CA 0.432 56.804 56.400 -0.047 0.000 0.871 82 E CB 0.200 29.968 29.700 0.114 0.000 0.863 82 E HN 0.400 nan 8.360 nan 0.000 0.520 83 C N 0.578 119.808 119.300 -0.117 0.000 3.038 83 C HA 0.292 4.752 4.460 0.000 0.000 0.279 83 C C 0.897 175.786 174.990 -0.169 0.000 1.276 83 C CA -0.563 58.438 59.018 -0.028 0.000 1.697 83 C CB -0.536 27.305 27.740 0.167 0.000 2.032 83 C HN 0.234 nan 8.230 nan 0.000 0.636 84 L N 1.441 122.398 121.223 -0.443 0.000 2.276 84 L HA 0.479 4.820 4.340 0.000 0.000 0.286 84 L C -0.755 175.697 176.870 -0.695 0.000 1.061 84 L CA 0.173 54.689 54.840 -0.541 0.000 0.807 84 L CB 0.685 42.477 42.059 -0.445 0.000 1.177 84 L HN 0.156 nan 8.230 nan 0.000 0.429 85 F N 2.995 122.875 119.950 -0.116 0.000 2.546 85 F HA 0.460 4.987 4.527 0.000 0.000 0.320 85 F C -0.139 175.671 175.800 0.016 0.000 1.076 85 F CA -0.717 57.285 58.000 0.003 0.000 0.928 85 F CB 1.664 40.736 39.000 0.119 0.000 1.189 85 F HN 0.141 nan 8.300 nan 0.000 0.465 86 L N 2.325 123.655 121.223 0.178 0.000 2.283 86 L HA 0.301 4.641 4.340 0.000 0.000 0.287 86 L C 0.057 176.974 176.870 0.079 0.000 1.073 86 L CA -0.200 54.698 54.840 0.097 0.000 0.822 86 L CB 0.718 42.809 42.059 0.054 0.000 1.186 86 L HN 0.639 nan 8.230 nan 0.000 0.436 87 E N 5.182 125.404 120.200 0.036 0.000 2.167 87 E HA 0.311 4.661 4.350 0.000 0.000 0.284 87 E C -0.825 175.687 176.600 -0.146 0.000 1.016 87 E CA -0.706 55.603 56.400 -0.152 0.000 0.817 87 E CB 0.713 30.433 29.700 0.034 0.000 1.080 87 E HN 0.425 nan 8.360 nan 0.000 0.397 88 R N 3.264 123.657 120.500 -0.178 0.000 2.795 88 R HA 0.367 4.707 4.340 0.000 0.000 0.275 88 R C -0.769 175.510 176.300 -0.034 0.000 0.981 88 R CA -1.152 54.904 56.100 -0.073 0.000 0.917 88 R CB 1.167 31.490 30.300 0.038 0.000 1.202 88 R HN 0.551 nan 8.270 nan 0.000 0.469 89 L N 1.335 122.554 121.223 -0.007 0.000 2.439 89 L HA 0.285 4.625 4.340 0.000 0.000 0.269 89 L C -0.232 176.701 176.870 0.105 0.000 1.179 89 L CA 0.447 55.309 54.840 0.036 0.000 0.828 89 L CB 0.525 42.594 42.059 0.017 0.000 1.106 89 L HN 0.577 nan 8.230 nan 0.000 0.467 90 E N 2.346 122.639 120.200 0.155 0.000 2.331 90 E HA 0.316 4.666 4.350 0.000 0.000 0.275 90 E C -0.803 175.940 176.600 0.237 0.000 0.895 90 E CA -0.310 56.212 56.400 0.202 0.000 0.753 90 E CB 1.201 31.040 29.700 0.231 0.000 1.216 90 E HN 0.599 nan 8.360 nan 0.000 0.434 91 E N 2.540 122.854 120.200 0.190 0.000 2.539 91 E HA -0.338 4.012 4.350 0.000 0.000 0.253 91 E C -0.682 176.005 176.600 0.145 0.000 1.145 91 E CA 0.795 57.303 56.400 0.180 0.000 0.738 91 E CB -1.637 28.223 29.700 0.265 0.000 1.308 91 E HN 0.784 nan 8.360 nan 0.000 0.409 92 N N -2.001 116.767 118.700 0.113 0.000 2.725 92 N HA -0.281 4.459 4.740 0.000 0.000 0.249 92 N C 0.287 175.864 175.510 0.111 0.000 1.103 92 N CA 1.629 54.727 53.050 0.081 0.000 0.707 92 N CB -0.813 37.702 38.487 0.047 0.000 1.043 92 N HN 0.670 nan 8.380 nan 0.000 0.553 93 H N -2.799 116.243 119.070 -0.047 0.000 1.801 93 H HA 0.217 4.773 4.556 0.000 0.000 0.144 93 H C -0.423 174.803 175.328 -0.171 0.000 1.031 93 H CA 0.165 56.103 56.048 -0.182 0.000 0.932 93 H CB 0.169 29.691 29.762 -0.400 0.000 0.732 93 H HN 0.135 nan 8.280 nan 0.000 0.326 94 Y N 1.226 121.542 120.300 0.026 0.000 2.295 94 Y HA 0.372 4.922 4.550 0.000 0.000 0.331 94 Y C 0.281 176.187 175.900 0.010 0.000 1.311 94 Y CA -0.430 57.654 58.100 -0.026 0.000 1.430 94 Y CB 0.389 38.888 38.460 0.065 0.000 1.339 94 Y HN 0.220 nan 8.280 nan 0.000 0.552 95 N N -0.125 118.727 118.700 0.252 0.000 2.399 95 N HA 0.406 5.146 4.740 0.000 0.000 0.295 95 N C -0.817 174.745 175.510 0.085 0.000 1.048 95 N CA -0.639 52.461 53.050 0.083 0.000 0.886 95 N CB 1.505 40.032 38.487 0.066 0.000 1.185 95 N HN 0.641 nan 8.380 nan 0.000 0.487 96 T N -1.535 112.964 114.554 -0.090 0.000 2.932 96 T HA 0.630 4.980 4.350 0.000 0.000 0.289 96 T C -1.099 173.384 174.700 -0.363 0.000 1.039 96 T CA -0.588 61.534 62.100 0.037 0.000 1.024 96 T CB 0.934 69.959 68.868 0.263 0.000 1.090 96 T HN 0.279 nan 8.240 nan 0.000 0.496 97 Y N 0.418 120.869 120.300 0.252 0.000 2.349 97 Y HA 0.548 5.098 4.550 0.000 0.000 0.324 97 Y C -0.206 175.829 175.900 0.225 0.000 1.005 97 Y CA -1.139 57.046 58.100 0.141 0.000 1.240 97 Y CB 1.209 39.573 38.460 -0.160 0.000 1.117 97 Y HN 0.584 nan 8.280 nan 0.000 0.463 98 I N 2.102 122.799 120.570 0.213 0.000 2.392 98 I HA 0.216 4.386 4.170 0.000 0.000 0.295 98 I C 0.445 176.680 176.117 0.198 0.000 0.985 98 I CA -0.808 60.486 61.300 -0.011 0.000 1.221 98 I CB 1.656 39.468 38.000 -0.314 0.000 1.366 98 I HN 0.514 nan 8.210 nan 0.000 0.467 99 S N 5.728 121.550 115.700 0.203 0.000 2.546 99 S HA -0.051 4.419 4.470 0.000 0.000 0.290 99 S C 1.214 175.727 174.600 -0.146 0.000 1.262 99 S CA 0.035 58.229 58.200 -0.010 0.000 1.083 99 S CB 0.294 63.622 63.200 0.214 0.000 0.859 99 S HN 0.754 nan 8.310 nan 0.000 0.495 100 K N 4.656 124.887 120.400 -0.282 0.000 2.025 100 K HA -0.121 4.199 4.320 0.000 0.000 0.207 100 K C 2.112 178.566 176.600 -0.242 0.000 1.049 100 K CA 1.506 57.664 56.287 -0.214 0.000 0.933 100 K CB -0.248 32.119 32.500 -0.222 0.000 0.714 100 K HN 0.725 nan 8.250 nan 0.000 0.438 101 K N -0.275 119.932 120.400 -0.321 0.000 2.103 101 K HA -0.169 4.151 4.320 0.000 0.000 0.207 101 K C 0.741 176.957 176.600 -0.640 0.000 1.048 101 K CA 1.458 57.473 56.287 -0.454 0.000 0.930 101 K CB 0.004 32.197 32.500 -0.512 0.000 0.716 101 K HN 0.356 nan 8.250 nan 0.000 0.444 102 H N -0.975 117.990 119.070 -0.174 0.000 2.472 102 H HA 0.249 4.805 4.556 0.000 0.000 0.287 102 H C 1.010 176.155 175.328 -0.305 0.000 1.112 102 H CA 0.376 56.235 56.048 -0.316 0.000 1.021 102 H CB 0.786 30.310 29.762 -0.397 0.000 1.635 102 H HN 0.277 nan 8.280 nan 0.000 0.559 103 A N 0.787 123.505 122.820 -0.170 0.000 1.978 103 A HA -0.186 4.134 4.320 0.000 0.000 0.220 103 A C 2.195 179.694 177.584 -0.143 0.000 1.170 103 A CA 1.391 53.341 52.037 -0.145 0.000 0.636 103 A CB -0.179 18.754 19.000 -0.112 0.000 0.810 103 A HN 0.391 nan 8.150 nan 0.000 0.448 104 E N -0.329 119.781 120.200 -0.150 0.000 2.338 104 E HA -0.122 4.228 4.350 0.000 0.000 0.197 104 E C 1.301 177.815 176.600 -0.144 0.000 1.007 104 E CA 0.825 57.154 56.400 -0.117 0.000 0.849 104 E CB -0.009 29.624 29.700 -0.111 0.000 0.774 104 E HN 0.627 nan 8.360 nan 0.000 0.506 105 K N 0.156 120.391 120.400 -0.275 0.000 2.404 105 K HA 0.052 4.372 4.320 0.000 0.000 0.194 105 K C -0.006 176.518 176.600 -0.126 0.000 1.023 105 K CA 0.028 56.097 56.287 -0.363 0.000 1.094 105 K CB 0.297 32.134 32.500 -1.105 0.000 0.841 105 K HN -0.014 nan 8.250 nan 0.000 0.523 106 N N 0.608 119.248 118.700 -0.100 0.000 2.714 106 N HA -0.159 4.581 4.740 0.000 0.000 0.253 106 N C -1.617 173.945 175.510 0.088 0.000 1.024 106 N CA 0.760 53.754 53.050 -0.094 0.000 0.726 106 N CB -1.188 37.373 38.487 0.124 0.000 0.908 106 N HN 0.247 nan 8.380 nan 0.000 0.542 107 W N 0.632 121.830 121.300 -0.170 0.000 2.331 107 W HA 0.498 5.158 4.660 0.000 0.000 0.306 107 W C 0.396 176.850 176.519 -0.109 0.000 1.162 107 W CA -0.578 56.749 57.345 -0.029 0.000 1.232 107 W CB -0.235 29.247 29.460 0.036 0.000 1.235 107 W HN -0.007 nan 8.180 nan 0.000 0.479 108 F N 1.303 121.392 119.950 0.231 0.000 2.523 108 F HA 0.464 4.991 4.527 0.000 0.000 0.329 108 F C 0.394 176.286 175.800 0.153 0.000 1.061 108 F CA -1.348 56.754 58.000 0.170 0.000 0.967 108 F CB 0.721 39.761 39.000 0.067 0.000 1.218 108 F HN -0.276 nan 8.300 nan 0.000 0.480 109 V N 1.816 121.948 119.914 0.364 0.000 2.521 109 V HA 0.566 4.687 4.120 0.000 0.000 0.286 109 V C 0.387 176.673 176.094 0.320 0.000 1.034 109 V CA 0.156 62.557 62.300 0.169 0.000 1.045 109 V CB 0.337 32.074 31.823 -0.145 0.000 0.974 109 V HN 0.885 nan 8.190 nan 0.000 0.480 110 G N 4.607 113.547 108.800 0.234 0.000 2.720 110 G HA2 0.658 4.618 3.960 0.000 0.000 0.295 110 G HA3 0.658 4.618 3.960 0.000 0.000 0.295 110 G C -1.708 173.254 174.900 0.105 0.000 1.437 110 G CA -0.725 44.499 45.100 0.207 0.000 0.886 110 G HN 0.562 nan 8.290 nan 0.000 0.509 111 L N 1.136 122.368 121.223 0.015 0.000 2.365 111 L HA 0.506 4.846 4.340 0.000 0.000 0.273 111 L C 0.410 177.211 176.870 -0.116 0.000 1.000 111 L CA -1.004 53.806 54.840 -0.050 0.000 0.819 111 L CB 2.368 44.404 42.059 -0.037 0.000 1.284 111 L HN 0.400 nan 8.230 nan 0.000 0.418 112 K N 1.372 121.703 120.400 -0.115 0.000 2.149 112 K HA 0.170 4.490 4.320 0.000 0.000 0.245 112 K C 0.665 177.211 176.600 -0.091 0.000 1.024 112 K CA -0.421 55.801 56.287 -0.108 0.000 0.899 112 K CB 0.974 33.416 32.500 -0.097 0.000 1.038 112 K HN 0.446 nan 8.250 nan 0.000 0.496 113 K N 0.926 121.291 120.400 -0.058 0.000 2.209 113 K HA -0.163 4.157 4.320 0.000 0.000 0.204 113 K C 1.246 177.897 176.600 0.085 0.000 1.048 113 K CA 1.687 57.977 56.287 0.004 0.000 0.940 113 K CB -0.157 32.329 32.500 -0.022 0.000 0.729 113 K HN 0.500 nan 8.250 nan 0.000 0.451 114 N N -0.499 118.186 118.700 -0.025 0.000 2.383 114 N HA 0.020 4.760 4.740 0.000 0.000 0.192 114 N C 0.885 176.230 175.510 -0.274 0.000 1.141 114 N CA 0.795 53.815 53.050 -0.051 0.000 0.851 114 N CB 0.591 39.045 38.487 -0.055 0.000 0.976 114 N HN 0.194 nan 8.380 nan 0.000 0.465 115 G N -1.563 106.867 108.800 -0.616 0.000 2.176 115 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 115 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 115 G C -0.015 174.646 174.900 -0.400 0.000 0.979 115 G CA 0.292 44.788 45.100 -1.007 0.000 0.641 115 G HN 0.469 nan 8.290 nan 0.000 0.530 116 S N -0.291 115.265 115.700 -0.239 0.000 2.586 116 S HA 0.560 5.031 4.470 0.000 0.000 0.274 116 S C 0.837 175.373 174.600 -0.107 0.000 1.281 116 S CA -0.340 57.777 58.200 -0.138 0.000 1.035 116 S CB 1.769 64.909 63.200 -0.100 0.000 0.962 116 S HN 0.646 nan 8.310 nan 0.000 0.512 117 V N 3.851 123.723 119.914 -0.071 0.000 2.673 117 V HA 0.087 4.207 4.120 0.000 0.000 0.303 117 V C 0.550 176.611 176.094 -0.055 0.000 1.046 117 V CA 0.331 62.604 62.300 -0.045 0.000 1.126 117 V CB 0.710 32.519 31.823 -0.024 0.000 0.934 117 V HN 0.690 nan 8.190 nan 0.000 0.487 118 K N 6.180 126.551 120.400 -0.049 0.000 2.264 118 K HA 0.341 4.661 4.320 0.000 0.000 0.277 118 K C 0.508 177.062 176.600 -0.076 0.000 1.067 118 K CA -0.692 55.554 56.287 -0.068 0.000 0.900 118 K CB 0.471 32.925 32.500 -0.076 0.000 1.124 118 K HN 0.779 nan 8.250 nan 0.000 0.469 119 R N 2.961 123.394 120.500 -0.112 0.000 2.698 119 R HA 0.026 4.366 4.340 0.000 0.000 0.266 119 R C 1.015 177.149 176.300 -0.277 0.000 1.026 119 R CA 0.360 56.347 56.100 -0.188 0.000 1.102 119 R CB 0.099 30.271 30.300 -0.214 0.000 0.978 119 R HN 0.747 nan 8.270 nan 0.000 0.436 120 G N 2.871 111.401 108.800 -0.449 0.000 2.574 120 G HA2 -0.268 3.693 3.960 0.000 0.000 0.220 120 G HA3 -0.268 3.693 3.960 0.000 0.000 0.220 120 G C -0.731 173.675 174.900 -0.822 0.000 1.173 120 G CA 0.645 45.333 45.100 -0.686 0.000 0.772 120 G HN 0.698 nan 8.290 nan 0.000 0.585 121 P HA -0.024 nan 4.420 nan 0.000 0.226 121 P C 1.355 178.637 177.300 -0.031 0.000 1.153 121 P CA 0.843 63.778 63.100 -0.276 0.000 0.777 121 P CB 0.054 31.649 31.700 -0.174 0.000 0.794 122 R N -0.260 120.187 120.500 -0.088 0.000 2.334 122 R HA 0.111 4.452 4.340 0.000 0.000 0.216 122 R C 0.871 177.162 176.300 -0.014 0.000 0.905 122 R CA 0.316 56.408 56.100 -0.012 0.000 1.064 122 R CB 0.051 30.318 30.300 -0.056 0.000 1.046 122 R HN 0.283 nan 8.270 nan 0.000 0.508 123 T N -0.552 114.006 114.554 0.006 0.000 2.934 123 T HA 0.356 4.706 4.350 0.000 0.000 0.283 123 T C -0.253 174.503 174.700 0.093 0.000 1.005 123 T CA -0.638 61.435 62.100 -0.044 0.000 1.041 123 T CB 1.594 70.534 68.868 0.119 0.000 1.042 123 T HN 0.302 nan 8.240 nan 0.000 0.505 124 H N -1.066 118.019 119.070 0.025 0.000 3.005 124 H HA 0.215 4.772 4.556 0.000 0.000 0.311 124 H C -1.661 173.587 175.328 -0.133 0.000 1.366 124 H CA -0.996 55.109 56.048 0.096 0.000 1.210 124 H CB -0.101 29.751 29.762 0.150 0.000 1.894 124 H HN 0.550 nan 8.280 nan 0.000 0.520 125 Y N 0.586 121.002 120.300 0.193 0.000 2.805 125 Y HA 0.230 4.781 4.550 0.000 0.000 0.337 125 Y C 1.857 177.812 175.900 0.092 0.000 1.252 125 Y CA 2.860 60.982 58.100 0.036 0.000 1.515 125 Y CB 0.256 38.828 38.460 0.187 0.000 1.305 125 Y HN 1.066 nan 8.280 nan 0.000 0.600 126 G N 1.211 110.123 108.800 0.186 0.000 2.232 126 G HA2 -0.218 3.742 3.960 0.000 0.000 0.226 126 G HA3 -0.218 3.742 3.960 0.000 0.000 0.226 126 G C 0.129 175.032 174.900 0.006 0.000 0.996 126 G CA -0.152 45.019 45.100 0.118 0.000 0.626 126 G HN 0.549 nan 8.290 nan 0.000 0.509 127 Q N 0.001 119.722 119.800 -0.131 0.000 2.312 127 Q HA 0.521 4.861 4.340 0.000 0.000 0.236 127 Q C 0.916 176.770 176.000 -0.243 0.000 0.965 127 Q CA -0.521 55.146 55.803 -0.226 0.000 0.894 127 Q CB 0.781 29.281 28.738 -0.397 0.000 1.225 127 Q HN 0.060 nan 8.270 nan 0.000 0.478 128 K N 0.490 120.748 120.400 -0.235 0.000 2.314 128 K HA 0.045 4.365 4.320 0.000 0.000 0.198 128 K C 1.654 178.044 176.600 -0.350 0.000 1.045 128 K CA 0.707 56.822 56.287 -0.287 0.000 0.988 128 K CB -0.001 32.360 32.500 -0.231 0.000 0.783 128 K HN 0.653 nan 8.250 nan 0.000 0.484 129 A N 2.090 124.729 122.820 -0.303 0.000 2.019 129 A HA -0.116 4.204 4.320 0.000 0.000 0.219 129 A C 2.014 179.404 177.584 -0.323 0.000 1.164 129 A CA 1.211 53.070 52.037 -0.295 0.000 0.644 129 A CB -0.695 18.176 19.000 -0.215 0.000 0.805 129 A HN 0.439 nan 8.150 nan 0.000 0.449 130 I N -3.155 117.224 120.570 -0.317 0.000 3.793 130 I HA 0.284 4.454 4.170 0.000 0.000 0.315 130 I C -0.231 175.800 176.117 -0.144 0.000 1.275 130 I CA -0.122 61.069 61.300 -0.181 0.000 1.214 130 I CB -0.108 37.614 38.000 -0.463 0.000 1.018 130 I HN -0.005 nan 8.210 nan 0.000 0.439 131 L N 2.085 123.050 121.223 -0.430 0.000 2.265 131 L HA 0.468 4.808 4.340 0.000 0.000 0.288 131 L C -0.913 175.627 176.870 -0.551 0.000 1.058 131 L CA -0.193 54.383 54.840 -0.441 0.000 0.809 131 L CB 0.607 42.164 42.059 -0.836 0.000 1.179 131 L HN 0.021 nan 8.230 nan 0.000 0.429 132 F N 3.391 123.376 119.950 0.059 0.000 2.579 132 F HA 0.663 5.191 4.527 0.000 0.000 0.324 132 F C -0.167 175.823 175.800 0.318 0.000 1.058 132 F CA -0.700 57.412 58.000 0.186 0.000 0.944 132 F CB 1.914 41.062 39.000 0.247 0.000 1.245 132 F HN 0.170 nan 8.300 nan 0.000 0.477 133 L N 3.481 125.023 121.223 0.532 0.000 2.409 133 L HA 0.436 4.776 4.340 0.000 0.000 0.272 133 L C -2.613 174.460 176.870 0.338 0.000 0.980 133 L CA -1.947 53.109 54.840 0.360 0.000 0.826 133 L CB 2.833 45.072 42.059 0.300 0.000 1.268 133 L HN 0.275 nan 8.230 nan 0.000 0.407 134 P HA 0.238 nan 4.420 nan 0.000 0.280 134 P C -1.046 176.347 177.300 0.156 0.000 1.300 134 P CA -0.104 63.123 63.100 0.212 0.000 0.785 134 P CB 0.709 32.522 31.700 0.188 0.000 0.874 135 L N 6.265 127.593 121.223 0.174 0.000 2.334 135 L HA 0.505 4.845 4.340 0.000 0.000 0.275 135 L C -1.776 175.138 176.870 0.074 0.000 1.036 135 L CA -2.786 52.123 54.840 0.115 0.000 0.807 135 L CB 1.626 43.773 42.059 0.147 0.000 1.231 135 L HN 0.174 nan 8.230 nan 0.000 0.438 136 P HA 0.025 nan 4.420 nan 0.000 0.268 136 P C -0.333 176.964 177.300 -0.006 0.000 1.208 136 P CA -0.169 62.942 63.100 0.018 0.000 0.777 136 P CB 0.882 32.587 31.700 0.009 0.000 0.875 137 V N 0.000 119.903 119.914 -0.018 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.270 62.300 -0.049 0.000 1.235 137 V CB 0.000 31.796 31.823 -0.046 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556