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 1xcm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAA QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKXDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQHK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 T N 1.763 116.280 114.554 -0.062 0.000 2.779 2 T HA 0.292 4.644 4.350 0.003 0.000 0.296 2 T C -0.400 174.172 174.700 -0.214 0.000 0.938 2 T CA -0.021 61.981 62.100 -0.163 0.000 1.119 2 T CB 0.399 69.180 68.868 -0.145 0.000 0.891 2 T HN 0.555 nan 8.240 nan 0.000 0.526 3 E N 2.570 122.594 120.200 -0.292 0.000 2.191 3 E HA 0.346 4.698 4.350 0.003 0.000 0.278 3 E C -1.359 174.987 176.600 -0.425 0.000 0.972 3 E CA -0.745 55.523 56.400 -0.221 0.000 0.804 3 E CB 0.734 30.365 29.700 -0.115 0.000 1.110 3 E HN 0.572 nan 8.360 nan 0.000 0.394 4 Y N 2.585 122.884 120.300 -0.002 0.000 2.364 4 Y HA 0.310 4.862 4.550 0.003 0.000 0.340 4 Y C -0.064 175.828 175.900 -0.012 0.000 0.975 4 Y CA -0.977 57.124 58.100 0.001 0.000 1.089 4 Y CB 1.615 40.084 38.460 0.014 0.000 1.192 4 Y HN 0.225 nan 8.280 nan 0.000 0.454 5 K N 5.602 126.057 120.400 0.091 0.000 2.264 5 K HA 0.440 4.762 4.320 0.003 0.000 0.277 5 K C -1.041 175.538 176.600 -0.034 0.000 1.067 5 K CA -0.222 56.077 56.287 0.021 0.000 0.900 5 K CB 0.948 33.442 32.500 -0.010 0.000 1.124 5 K HN 0.643 nan 8.250 nan 0.000 0.469 6 L N 2.602 123.810 121.223 -0.025 0.000 2.325 6 L HA 0.556 4.897 4.340 0.003 0.000 0.278 6 L C -0.203 176.585 176.870 -0.137 0.000 1.023 6 L CA -1.331 53.462 54.840 -0.079 0.000 0.811 6 L CB 1.762 43.867 42.059 0.077 0.000 1.249 6 L HN 0.124 nan 8.230 nan 0.000 0.431 7 V N 2.991 122.732 119.914 -0.288 0.000 2.588 7 V HA 0.398 4.520 4.120 0.003 0.000 0.304 7 V C -0.180 175.891 176.094 -0.038 0.000 1.042 7 V CA -0.687 61.497 62.300 -0.194 0.000 0.877 7 V CB 2.381 34.050 31.823 -0.256 0.000 0.996 7 V HN 0.427 nan 8.190 nan 0.000 0.425 8 V N 5.766 125.684 119.914 0.006 0.000 2.347 8 V HA 0.605 4.727 4.120 0.003 0.000 0.280 8 V C -0.000 176.097 176.094 0.005 0.000 1.021 8 V CA -0.367 61.940 62.300 0.012 0.000 0.847 8 V CB 1.507 33.356 31.823 0.042 0.000 0.990 8 V HN 0.769 nan 8.190 nan 0.000 0.444 9 V N 2.247 122.155 119.914 -0.010 0.000 3.074 9 V HA 1.168 5.290 4.120 0.003 0.000 0.314 9 V C 0.082 175.962 176.094 -0.357 0.000 1.117 9 V CA -0.080 62.154 62.300 -0.111 0.000 1.014 9 V CB 1.648 33.482 31.823 0.019 0.000 1.057 9 V HN 1.395 nan 8.190 nan 0.000 0.438 10 G N -0.052 108.271 108.800 -0.796 0.000 2.361 10 G HA2 0.617 4.579 3.960 0.003 0.000 0.305 10 G HA3 0.617 4.579 3.960 0.003 0.000 0.305 10 G C -0.441 174.148 174.900 -0.518 0.000 1.367 10 G CA -0.058 44.507 45.100 -0.892 0.000 0.951 10 G HN 1.948 nan 8.290 nan 0.000 0.615 11 A N -0.673 122.053 122.820 -0.157 0.000 2.366 11 A HA 0.758 5.080 4.320 0.003 0.000 0.250 11 A C 1.296 178.925 177.584 0.075 0.000 1.099 11 A CA 0.815 52.926 52.037 0.125 0.000 0.794 11 A CB -0.049 19.072 19.000 0.202 0.000 1.056 11 A HN 2.339 nan 8.150 nan 0.000 0.499 12 G N -1.679 107.183 108.800 0.103 0.000 2.442 12 G HA2 0.512 4.474 3.960 0.003 0.000 0.249 12 G HA3 0.512 4.474 3.960 0.003 0.000 0.249 12 G C 1.152 176.085 174.900 0.056 0.000 1.263 12 G CA 0.432 45.576 45.100 0.073 0.000 0.846 12 G HN 2.271 nan 8.290 nan 0.000 0.555 13 G N -0.171 108.652 108.800 0.038 0.000 2.189 13 G HA2 -0.256 3.706 3.960 0.003 0.000 0.267 13 G HA3 -0.256 3.706 3.960 0.003 0.000 0.267 13 G C 1.296 176.208 174.900 0.020 0.000 0.975 13 G CA 1.113 46.230 45.100 0.028 0.000 0.644 13 G HN 1.913 nan 8.290 nan 0.000 0.537 14 V N -2.546 117.377 119.914 0.016 0.000 2.970 14 V HA 0.496 4.618 4.120 0.003 0.000 0.260 14 V C 1.927 178.004 176.094 -0.029 0.000 1.100 14 V CA 1.693 63.994 62.300 0.002 0.000 1.122 14 V CB -0.276 31.551 31.823 0.007 0.000 0.721 14 V HN 2.275 nan 8.190 nan 0.000 0.483 15 G N 0.108 108.894 108.800 -0.023 0.000 2.155 15 G HA2 -0.183 3.779 3.960 0.003 0.000 0.135 15 G HA3 -0.183 3.779 3.960 0.003 0.000 0.135 15 G C 0.450 175.334 174.900 -0.027 0.000 1.023 15 G CA 0.223 45.306 45.100 -0.027 0.000 0.688 15 G HN 0.471 nan 8.290 nan 0.000 0.499 16 K N 0.442 120.828 120.400 -0.023 0.000 2.032 16 K HA -0.069 4.253 4.320 0.003 0.000 0.209 16 K C 2.600 179.207 176.600 0.012 0.000 1.048 16 K CA 1.835 58.114 56.287 -0.013 0.000 0.927 16 K CB -0.224 32.267 32.500 -0.015 0.000 0.712 16 K HN 0.314 nan 8.250 nan 0.000 0.441 17 S N 0.864 116.570 115.700 0.010 0.000 2.368 17 S HA -0.108 4.364 4.470 0.003 0.000 0.224 17 S C 2.182 176.769 174.600 -0.022 0.000 1.029 17 S CA 1.110 59.313 58.200 0.005 0.000 0.988 17 S CB -0.235 62.977 63.200 0.020 0.000 0.838 17 S HN 0.435 nan 8.310 nan 0.000 0.462 18 A N 1.519 124.332 122.820 -0.012 0.000 1.902 18 A HA -0.021 4.301 4.320 0.003 0.000 0.217 18 A C 2.129 179.703 177.584 -0.015 0.000 1.181 18 A CA 1.155 53.182 52.037 -0.016 0.000 0.623 18 A CB -0.749 18.243 19.000 -0.013 0.000 0.818 18 A HN 0.435 nan 8.150 nan 0.000 0.443 19 L N -0.944 120.284 121.223 0.008 0.000 2.017 19 L HA -0.171 4.171 4.340 0.003 0.000 0.208 19 L C 2.869 179.796 176.870 0.095 0.000 1.073 19 L CA 1.869 56.751 54.840 0.070 0.000 0.745 19 L CB -0.883 41.227 42.059 0.084 0.000 0.894 19 L HN 0.349 nan 8.230 nan 0.000 0.432 20 T N 0.092 114.678 114.554 0.054 0.000 2.674 20 T HA -0.145 4.207 4.350 0.003 0.000 0.265 20 T C 1.927 176.449 174.700 -0.297 0.000 1.039 20 T CA 1.217 63.259 62.100 -0.098 0.000 1.150 20 T CB -0.091 68.716 68.868 -0.102 0.000 0.864 20 T HN 0.066 nan 8.240 nan 0.000 0.427 21 I N 1.498 121.905 120.570 -0.272 0.000 2.226 21 I HA -0.120 4.052 4.170 0.003 0.000 0.245 21 I C 2.618 178.612 176.117 -0.204 0.000 1.100 21 I CA 1.267 62.401 61.300 -0.276 0.000 1.374 21 I CB -1.322 36.602 38.000 -0.128 0.000 1.057 21 I HN 0.273 nan 8.210 nan 0.000 0.413 22 Q N 0.070 119.793 119.800 -0.128 0.000 2.084 22 Q HA -0.198 4.144 4.340 0.003 0.000 0.202 22 Q C 2.360 178.272 176.000 -0.146 0.000 0.978 22 Q CA 1.326 57.074 55.803 -0.092 0.000 0.844 22 Q CB -0.489 28.227 28.738 -0.037 0.000 0.898 22 Q HN 0.409 nan 8.270 nan 0.000 0.426 23 L N 0.775 121.867 121.223 -0.218 0.000 2.027 23 L HA -0.156 4.186 4.340 0.003 0.000 0.206 23 L C 2.075 178.780 176.870 -0.276 0.000 1.074 23 L CA 1.610 56.262 54.840 -0.314 0.000 0.745 23 L CB -0.346 41.301 42.059 -0.686 0.000 0.898 23 L HN 0.314 nan 8.230 nan 0.000 0.433 24 I N -1.914 118.472 120.570 -0.306 0.000 3.860 24 I HA 0.103 4.275 4.170 0.003 0.000 0.319 24 I C 0.909 176.878 176.117 -0.247 0.000 1.279 24 I CA -0.237 60.911 61.300 -0.253 0.000 1.220 24 I CB -0.877 36.974 38.000 -0.248 0.000 1.027 24 I HN 0.334 nan 8.210 nan 0.000 0.428 25 Q N 2.517 122.135 119.800 -0.303 0.000 2.352 25 Q HA 0.101 4.443 4.340 0.003 0.000 0.260 25 Q C -0.192 175.563 176.000 -0.407 0.000 0.976 25 Q CA 0.185 55.768 55.803 -0.365 0.000 0.881 25 Q CB 0.329 28.810 28.738 -0.429 0.000 1.235 25 Q HN 0.546 nan 8.270 nan 0.000 0.419 26 N N 0.739 119.271 118.700 -0.280 0.000 2.230 26 N HA 0.017 4.759 4.740 0.003 0.000 0.202 26 N C -0.733 174.757 175.510 -0.033 0.000 1.119 26 N CA 0.062 53.020 53.050 -0.154 0.000 0.851 26 N CB -0.147 38.303 38.487 -0.060 0.000 0.990 26 N HN 0.937 nan 8.380 nan 0.000 0.497 27 H N -2.576 116.516 119.070 0.036 0.000 3.141 27 H HA -0.237 4.321 4.556 0.003 0.000 0.260 27 H C 0.479 175.855 175.328 0.080 0.000 1.132 27 H CA 0.800 56.874 56.048 0.043 0.000 1.171 27 H CB -1.824 27.950 29.762 0.019 0.000 1.274 27 H HN 0.293 nan 8.280 nan 0.000 0.329 28 F N 1.111 121.091 119.950 0.049 0.000 2.102 28 F HA -0.015 4.514 4.527 0.002 0.000 0.298 28 F C 1.093 176.917 175.800 0.041 0.000 1.105 28 F CA 1.238 59.258 58.000 0.033 0.000 1.239 28 F CB 0.277 39.277 39.000 0.001 0.000 0.991 28 F HN -0.059 nan 8.300 nan 0.000 0.474 29 V N 2.373 122.375 119.914 0.147 0.000 2.455 29 V HA 0.014 4.136 4.120 0.003 0.000 0.273 29 V C 0.533 176.673 176.094 0.078 0.000 1.045 29 V CA -0.248 62.098 62.300 0.078 0.000 0.976 29 V CB 0.952 32.877 31.823 0.171 0.000 0.993 29 V HN 0.179 nan 8.190 nan 0.000 0.475 30 D N 2.764 123.180 120.400 0.028 0.000 2.097 30 D HA -0.055 4.587 4.640 0.003 0.000 0.197 30 D C 0.867 177.215 176.300 0.081 0.000 0.984 30 D CA 1.409 55.432 54.000 0.039 0.000 0.826 30 D CB 0.318 41.113 40.800 -0.008 0.000 0.973 30 D HN 0.683 nan 8.370 nan 0.000 0.460 31 E N -0.935 119.315 120.200 0.082 0.000 2.218 31 E HA 0.189 4.541 4.350 0.003 0.000 0.263 31 E C -1.528 175.160 176.600 0.146 0.000 0.879 31 E CA -0.663 55.793 56.400 0.093 0.000 0.762 31 E CB 1.450 31.177 29.700 0.045 0.000 1.166 31 E HN -0.007 nan 8.360 nan 0.000 0.415 32 Y N 4.002 124.314 120.300 0.020 0.000 2.341 32 Y HA 0.213 4.764 4.550 0.002 0.000 0.337 32 Y C -0.922 174.990 175.900 0.020 0.000 1.014 32 Y CA -1.254 56.861 58.100 0.024 0.000 1.111 32 Y CB 0.905 39.376 38.460 0.018 0.000 1.194 32 Y HN 0.371 nan 8.280 nan 0.000 0.462 33 D N 7.678 127.704 120.400 -0.624 0.000 2.428 33 D HA 0.244 4.886 4.640 0.003 0.000 0.221 33 D C -2.931 172.981 176.300 -0.647 0.000 1.123 33 D CA -2.059 51.664 54.000 -0.460 0.000 0.869 33 D CB 1.062 41.708 40.800 -0.257 0.000 1.032 33 D HN 0.323 nan 8.370 nan 0.000 0.506 34 P HA 0.197 nan 4.420 nan 0.000 0.266 34 P C 0.503 177.765 177.300 -0.062 0.000 1.567 34 P CA -0.546 62.454 63.100 -0.166 0.000 1.077 34 P CB 1.469 33.181 31.700 0.019 0.000 1.396 35 T N 0.937 115.459 114.554 -0.054 0.000 3.014 35 T HA 0.184 4.536 4.350 0.003 0.000 0.250 35 T C 0.748 175.459 174.700 0.019 0.000 1.060 35 T CA 0.156 62.247 62.100 -0.015 0.000 1.040 35 T CB -0.391 68.463 68.868 -0.024 0.000 0.971 35 T HN 0.189 nan 8.240 nan 0.000 0.497 36 I N -0.352 120.238 120.570 0.033 0.000 2.863 36 I HA 0.619 4.791 4.170 0.003 0.000 0.311 36 I C -0.237 175.921 176.117 0.068 0.000 1.026 36 I CA -1.756 59.573 61.300 0.048 0.000 1.077 36 I CB 0.908 38.933 38.000 0.041 0.000 1.262 36 I HN -0.051 nan 8.210 nan 0.000 0.461 37 E N 1.878 122.113 120.200 0.058 0.000 2.392 37 E HA 0.240 4.592 4.350 0.003 0.000 0.264 37 E C -0.976 175.634 176.600 0.017 0.000 1.024 37 E CA 0.327 56.754 56.400 0.044 0.000 0.903 37 E CB 0.511 30.233 29.700 0.036 0.000 0.963 37 E HN 0.522 nan 8.360 nan 0.000 0.432 38 D N -0.000 120.393 120.400 -0.011 0.000 2.692 38 D HA 0.240 4.882 4.640 0.003 0.000 0.290 38 D C -1.459 174.671 176.300 -0.285 0.000 1.281 38 D CA -0.423 53.474 54.000 -0.172 0.000 0.804 38 D CB 2.152 42.777 40.800 -0.292 0.000 1.331 38 D HN 0.235 nan 8.370 nan 0.000 0.432 39 S N -0.108 115.320 115.700 -0.453 0.000 2.537 39 S HA 0.771 5.243 4.470 0.003 0.000 0.301 39 S C -1.493 172.749 174.600 -0.597 0.000 1.092 39 S CA -0.375 57.618 58.200 -0.345 0.000 1.048 39 S CB 0.514 63.608 63.200 -0.178 0.000 1.053 39 S HN 0.281 nan 8.310 nan 0.000 0.501 40 Y N 1.230 121.500 120.300 -0.051 0.000 2.504 40 Y HA 0.527 5.079 4.550 0.003 0.000 0.344 40 Y C 0.157 176.010 175.900 -0.079 0.000 1.023 40 Y CA -1.021 57.035 58.100 -0.074 0.000 1.020 40 Y CB 1.521 39.926 38.460 -0.092 0.000 1.282 40 Y HN 0.433 nan 8.280 nan 0.000 0.454 41 R N 1.687 122.226 120.500 0.065 0.000 2.589 41 R HA 0.693 5.035 4.340 0.003 0.000 0.293 41 R C -1.181 175.111 176.300 -0.013 0.000 0.963 41 R CA -1.256 54.850 56.100 0.011 0.000 0.905 41 R CB 1.948 32.241 30.300 -0.011 0.000 1.144 41 R HN 0.424 nan 8.270 nan 0.000 0.459 42 K N 1.736 122.123 120.400 -0.022 0.000 2.535 42 K HA 0.122 4.444 4.320 0.003 0.000 0.250 42 K C -1.573 175.018 176.600 -0.016 0.000 0.948 42 K CA -0.514 55.750 56.287 -0.037 0.000 0.796 42 K CB 1.911 34.368 32.500 -0.073 0.000 1.216 42 K HN 0.499 nan 8.250 nan 0.000 0.432 43 Q N 3.395 123.182 119.800 -0.021 0.000 2.278 43 Q HA 0.612 4.954 4.340 0.003 0.000 0.257 43 Q C -0.983 174.999 176.000 -0.030 0.000 0.928 43 Q CA -0.788 55.004 55.803 -0.018 0.000 0.932 43 Q CB 1.108 29.834 28.738 -0.021 0.000 1.221 43 Q HN 0.519 nan 8.270 nan 0.000 0.434 44 V N 0.814 120.698 119.914 -0.050 0.000 2.971 44 V HA 0.621 4.743 4.120 0.003 0.000 0.309 44 V C -0.869 175.141 176.094 -0.141 0.000 1.130 44 V CA -1.010 61.221 62.300 -0.114 0.000 0.964 44 V CB 1.846 33.542 31.823 -0.213 0.000 1.029 44 V HN 0.474 nan 8.190 nan 0.000 0.427 45 V N 4.964 124.786 119.914 -0.153 0.000 2.383 45 V HA 0.528 4.650 4.120 0.003 0.000 0.275 45 V C -0.064 175.903 176.094 -0.213 0.000 1.036 45 V CA -0.137 62.084 62.300 -0.133 0.000 0.889 45 V CB 1.055 32.829 31.823 -0.081 0.000 0.985 45 V HN 0.762 nan 8.190 nan 0.000 0.459 46 I N 4.329 124.783 120.570 -0.193 0.000 2.411 46 I HA 0.418 4.590 4.170 0.003 0.000 0.284 46 I C -0.303 175.752 176.117 -0.104 0.000 1.012 46 I CA -0.553 60.618 61.300 -0.215 0.000 1.119 46 I CB 1.528 39.356 38.000 -0.287 0.000 1.261 46 I HN 0.579 nan 8.210 nan 0.000 0.448 47 D N 5.462 125.816 120.400 -0.077 0.000 2.689 47 D HA -0.196 4.446 4.640 0.003 0.000 0.237 47 D C 1.130 177.414 176.300 -0.027 0.000 1.148 47 D CA 1.612 55.589 54.000 -0.037 0.000 0.656 47 D CB -1.033 39.753 40.800 -0.024 0.000 1.050 47 D HN 1.144 nan 8.370 nan 0.000 0.426 48 G N -0.658 108.122 108.800 -0.033 0.000 2.225 48 G HA2 -0.334 3.628 3.960 0.003 0.000 0.254 48 G HA3 -0.334 3.628 3.960 0.003 0.000 0.254 48 G C 0.045 174.934 174.900 -0.019 0.000 0.988 48 G CA 0.432 45.518 45.100 -0.022 0.000 0.625 48 G HN 0.489 nan 8.290 nan 0.000 0.527 49 E N 1.143 121.331 120.200 -0.020 0.000 2.151 49 E HA 0.445 4.797 4.350 0.003 0.000 0.275 49 E C -0.487 176.107 176.600 -0.010 0.000 0.936 49 E CA -0.374 56.025 56.400 -0.003 0.000 0.777 49 E CB 1.197 30.911 29.700 0.023 0.000 1.108 49 E HN 0.105 nan 8.360 nan 0.000 0.401 50 T N 3.001 117.552 114.554 -0.005 0.000 2.752 50 T HA 0.135 4.487 4.350 0.003 0.000 0.295 50 T C -0.201 174.513 174.700 0.023 0.000 0.923 50 T CA -0.170 61.925 62.100 -0.008 0.000 1.112 50 T CB -0.272 68.589 68.868 -0.012 0.000 0.884 50 T HN 0.435 nan 8.240 nan 0.000 0.525 51 C N 4.477 123.797 119.300 0.033 0.000 2.411 51 C HA 0.646 5.108 4.460 0.003 0.000 0.330 51 C C 0.087 175.122 174.990 0.074 0.000 1.224 51 C CA -1.170 57.919 59.018 0.119 0.000 1.770 51 C CB 0.515 28.380 27.740 0.209 0.000 2.297 51 C HN 0.768 nan 8.230 nan 0.000 0.507 52 L N 3.732 125.000 121.223 0.075 0.000 2.265 52 L HA 0.563 4.905 4.340 0.003 0.000 0.289 52 L C -0.614 176.315 176.870 0.097 0.000 1.033 52 L CA 0.030 54.900 54.840 0.048 0.000 0.814 52 L CB 0.331 42.394 42.059 0.007 0.000 1.203 52 L HN 0.588 nan 8.230 nan 0.000 0.423 53 L N 4.469 125.744 121.223 0.086 0.000 2.275 53 L HA 0.411 4.753 4.340 0.003 0.000 0.288 53 L C -0.527 176.374 176.870 0.052 0.000 1.046 53 L CA -0.518 54.383 54.840 0.102 0.000 0.805 53 L CB 1.277 43.381 42.059 0.075 0.000 1.193 53 L HN 0.530 nan 8.230 nan 0.000 0.426 54 D N 4.636 125.069 120.400 0.056 0.000 2.349 54 D HA 0.473 5.115 4.640 0.003 0.000 0.232 54 D C -0.715 175.606 176.300 0.035 0.000 1.071 54 D CA -0.224 53.793 54.000 0.028 0.000 0.832 54 D CB 1.258 42.065 40.800 0.011 0.000 1.086 54 D HN 0.277 nan 8.370 nan 0.000 0.504 55 I N 4.022 124.620 120.570 0.047 0.000 2.382 55 I HA 0.217 4.389 4.170 0.003 0.000 0.286 55 I C -0.476 175.692 176.117 0.085 0.000 1.002 55 I CA -1.051 60.293 61.300 0.073 0.000 1.135 55 I CB 1.937 39.977 38.000 0.067 0.000 1.288 55 I HN 0.170 nan 8.210 nan 0.000 0.448 56 L N 6.550 127.779 121.223 0.010 0.000 2.257 56 L HA 0.376 4.718 4.340 0.003 0.000 0.290 56 L C -0.347 176.503 176.870 -0.033 0.000 1.044 56 L CA 0.046 54.849 54.840 -0.061 0.000 0.810 56 L CB 0.810 42.742 42.059 -0.211 0.000 1.193 56 L HN 0.450 nan 8.230 nan 0.000 0.425 57 D N 3.217 123.650 120.400 0.056 0.000 2.347 57 D HA 0.286 4.928 4.640 0.003 0.000 0.235 57 D C -0.077 176.210 176.300 -0.021 0.000 1.149 57 D CA -0.105 53.941 54.000 0.077 0.000 0.850 57 D CB 0.819 41.760 40.800 0.235 0.000 1.061 57 D HN 0.660 nan 8.370 nan 0.000 0.487 58 T N 0.621 115.137 114.554 -0.063 0.000 2.912 58 T HA 0.764 5.116 4.350 0.003 0.000 0.280 58 T C 0.285 175.007 174.700 0.036 0.000 0.989 58 T CA -0.940 61.120 62.100 -0.066 0.000 0.995 58 T CB 1.421 70.249 68.868 -0.067 0.000 1.077 58 T HN 0.361 nan 8.240 nan 0.000 0.531 59 A N 0.714 123.588 122.820 0.091 0.000 2.293 59 A HA 0.771 5.093 4.320 0.003 0.000 0.302 59 A C 0.807 178.482 177.584 0.151 0.000 1.119 59 A CA -0.523 51.579 52.037 0.108 0.000 0.823 59 A CB -0.236 18.832 19.000 0.112 0.000 1.097 59 A HN 1.469 nan 8.150 nan 0.000 0.491 60 A N 0.284 123.192 122.820 0.147 0.000 2.492 60 A HA 0.164 4.485 4.320 0.003 0.000 0.236 60 A C 1.104 178.838 177.584 0.251 0.000 1.078 60 A CA 0.519 52.694 52.037 0.230 0.000 0.773 60 A CB -0.136 18.977 19.000 0.188 0.000 1.023 60 A HN 0.983 nan 8.150 nan 0.000 0.504 61 Q N -0.367 119.624 119.800 0.318 0.000 2.197 61 Q HA -0.234 4.108 4.340 0.003 0.000 0.207 61 Q C 1.293 177.348 176.000 0.092 0.000 0.984 61 Q CA 2.261 58.141 55.803 0.128 0.000 0.869 61 Q CB -0.055 28.627 28.738 -0.094 0.000 0.906 61 Q HN 0.863 nan 8.270 nan 0.000 0.426 62 E N 0.193 120.457 120.200 0.107 0.000 2.347 62 E HA -0.053 4.299 4.350 0.003 0.000 0.196 62 E C -0.133 176.530 176.600 0.105 0.000 1.008 62 E CA 0.378 56.830 56.400 0.088 0.000 0.852 62 E CB 0.174 29.923 29.700 0.082 0.000 0.783 62 E HN 0.130 nan 8.360 nan 0.000 0.505 63 E N -0.246 120.026 120.200 0.120 0.000 2.301 63 E HA 0.128 4.480 4.350 0.003 0.000 0.275 63 E C -1.235 175.458 176.600 0.155 0.000 1.030 63 E CA -0.635 55.843 56.400 0.130 0.000 0.852 63 E CB 0.381 30.150 29.700 0.116 0.000 1.060 63 E HN 0.032 nan 8.360 nan 0.000 0.401 64 Y N 2.152 122.486 120.300 0.056 0.000 2.377 64 Y HA 0.338 4.890 4.550 0.003 0.000 0.330 64 Y C -0.386 175.553 175.900 0.065 0.000 1.108 64 Y CA 0.038 58.167 58.100 0.048 0.000 1.308 64 Y CB 0.869 39.349 38.460 0.033 0.000 1.216 64 Y HN 0.300 nan 8.280 nan 0.000 0.518 65 S N 4.906 120.155 115.700 -0.752 0.000 2.736 65 S HA 0.594 5.066 4.470 0.003 0.000 0.285 65 S C 0.357 174.485 174.600 -0.786 0.000 1.163 65 S CA -0.158 57.726 58.200 -0.526 0.000 1.025 65 S CB 0.686 63.826 63.200 -0.099 0.000 1.030 65 S HN 1.013 nan 8.310 nan 0.000 0.486 66 A N 5.302 127.758 122.820 -0.607 0.000 1.972 66 A HA 0.017 4.339 4.320 0.003 0.000 0.219 66 A C 1.730 179.179 177.584 -0.224 0.000 1.169 66 A CA 1.233 53.075 52.037 -0.325 0.000 0.635 66 A CB -0.435 18.557 19.000 -0.014 0.000 0.810 66 A HN 0.824 nan 8.150 nan 0.000 0.446 67 M N -1.374 118.106 119.600 -0.201 0.000 2.505 67 M HA 0.099 4.581 4.480 0.003 0.000 0.230 67 M C 1.822 177.778 176.300 -0.573 0.000 1.153 67 M CA 0.057 55.232 55.300 -0.208 0.000 0.997 67 M CB -0.123 32.468 32.600 -0.016 0.000 1.606 67 M HN 0.471 nan 8.290 nan 0.000 0.481 68 R N 1.184 121.267 120.500 -0.694 0.000 2.096 68 R HA -0.190 4.152 4.340 0.003 0.000 0.240 68 R C 1.248 177.075 176.300 -0.787 0.000 1.139 68 R CA 2.036 57.474 56.100 -1.104 0.000 0.952 68 R CB 0.031 30.046 30.300 -0.475 0.000 0.854 68 R HN 0.270 nan 8.270 nan 0.000 0.436 69 D N -0.147 120.025 120.400 -0.380 0.000 2.117 69 D HA -0.147 4.495 4.640 0.003 0.000 0.198 69 D C 1.974 178.187 176.300 -0.146 0.000 0.982 69 D CA 1.108 54.991 54.000 -0.195 0.000 0.828 69 D CB -0.143 40.588 40.800 -0.114 0.000 0.967 69 D HN 0.196 nan 8.370 nan 0.000 0.464 70 Q N -0.473 119.228 119.800 -0.165 0.000 2.079 70 Q HA -0.154 4.188 4.340 0.003 0.000 0.200 70 Q C 2.029 178.047 176.000 0.030 0.000 0.974 70 Q CA 1.202 56.971 55.803 -0.056 0.000 0.840 70 Q CB -0.352 28.361 28.738 -0.041 0.000 0.898 70 Q HN 0.579 nan 8.270 nan 0.000 0.430 71 Y N -2.381 117.950 120.300 0.052 0.000 2.373 71 Y HA 0.031 4.583 4.550 0.003 0.000 0.293 71 Y C 1.801 177.783 175.900 0.138 0.000 1.129 71 Y CA 0.617 58.759 58.100 0.071 0.000 1.226 71 Y CB -0.674 37.822 38.460 0.061 0.000 1.000 71 Y HN 0.010 nan 8.280 nan 0.000 0.549 72 M N 0.046 119.854 119.600 0.346 0.000 2.200 72 M HA -0.099 4.383 4.480 0.003 0.000 0.265 72 M C 2.232 178.730 176.300 0.330 0.000 1.066 72 M CA 1.279 56.845 55.300 0.444 0.000 1.127 72 M CB -0.257 32.484 32.600 0.235 0.000 1.379 72 M HN 0.186 nan 8.290 nan 0.000 0.420 73 R N -0.250 120.352 120.500 0.170 0.000 2.091 73 R HA -0.109 4.233 4.340 0.003 0.000 0.238 73 R C 2.089 178.474 176.300 0.143 0.000 1.136 73 R CA 1.789 57.967 56.100 0.130 0.000 0.959 73 R CB -1.009 29.333 30.300 0.070 0.000 0.856 73 R HN 0.366 nan 8.270 nan 0.000 0.437 74 T N 0.148 114.787 114.554 0.141 0.000 2.812 74 T HA -0.026 4.326 4.350 0.003 0.000 0.264 74 T C 1.067 175.816 174.700 0.081 0.000 1.042 74 T CA 1.057 63.218 62.100 0.102 0.000 1.140 74 T CB -0.383 68.544 68.868 0.099 0.000 0.870 74 T HN 0.397 nan 8.240 nan 0.000 0.445 75 G N 0.927 109.783 108.800 0.093 0.000 2.305 75 G HA2 0.099 4.061 3.960 0.003 0.000 0.243 75 G HA3 0.099 4.061 3.960 0.003 0.000 0.243 75 G C 0.318 175.167 174.900 -0.086 0.000 1.288 75 G CA -0.257 44.767 45.100 -0.127 0.000 0.901 75 G HN 0.438 nan 8.290 nan 0.000 0.516 76 E N 1.149 121.270 120.200 -0.132 0.000 2.307 76 E HA 0.192 4.544 4.350 0.003 0.000 0.195 76 E C 1.241 177.829 176.600 -0.021 0.000 0.975 76 E CA 0.433 56.834 56.400 0.001 0.000 0.878 76 E CB 0.688 30.428 29.700 0.067 0.000 0.845 76 E HN 0.579 nan 8.360 nan 0.000 0.488 77 G N 0.266 108.934 108.800 -0.220 0.000 2.718 77 G HA2 0.534 4.496 3.960 0.003 0.000 0.295 77 G HA3 0.534 4.496 3.960 0.003 0.000 0.295 77 G C -1.571 173.068 174.900 -0.435 0.000 1.421 77 G CA -0.699 44.321 45.100 -0.135 0.000 0.902 77 G HN -0.043 nan 8.290 nan 0.000 0.501 78 F N 0.625 120.582 119.950 0.010 0.000 2.518 78 F HA 0.477 5.006 4.527 0.003 0.000 0.323 78 F C 0.290 176.069 175.800 -0.036 0.000 1.129 78 F CA -0.826 57.176 58.000 0.003 0.000 0.920 78 F CB 2.378 41.389 39.000 0.019 0.000 1.160 78 F HN 0.061 nan 8.300 nan 0.000 0.440 79 L N 3.656 124.901 121.223 0.037 0.000 2.278 79 L HA 0.306 4.648 4.340 0.003 0.000 0.287 79 L C -0.818 176.054 176.870 0.003 0.000 1.072 79 L CA -0.363 54.440 54.840 -0.062 0.000 0.819 79 L CB 0.656 42.555 42.059 -0.266 0.000 1.176 79 L HN 0.700 nan 8.230 nan 0.000 0.435 80 C N 4.607 123.929 119.300 0.037 0.000 2.223 80 C HA 0.436 4.898 4.460 0.003 0.000 0.324 80 C C 0.453 175.480 174.990 0.060 0.000 1.196 80 C CA -0.802 58.244 59.018 0.048 0.000 1.628 80 C CB 0.382 28.181 27.740 0.099 0.000 2.229 80 C HN 0.436 nan 8.230 nan 0.000 0.486 81 V N 5.200 125.105 119.914 -0.016 0.000 2.435 81 V HA 0.643 4.765 4.120 0.003 0.000 0.290 81 V C -0.127 176.016 176.094 0.081 0.000 1.030 81 V CA -0.332 61.949 62.300 -0.031 0.000 0.881 81 V CB 0.931 32.689 31.823 -0.108 0.000 0.983 81 V HN 0.772 nan 8.190 nan 0.000 0.445 82 F N 2.312 122.292 119.950 0.050 0.000 2.631 82 F HA 0.995 5.524 4.527 0.003 0.000 0.328 82 F C -0.044 175.797 175.800 0.069 0.000 1.067 82 F CA -1.394 56.656 58.000 0.084 0.000 0.969 82 F CB 1.610 40.730 39.000 0.200 0.000 1.332 82 F HN 0.545 nan 8.300 nan 0.000 0.490 83 A N 1.584 124.480 122.820 0.127 0.000 2.304 83 A HA 0.568 4.890 4.320 0.003 0.000 0.323 83 A C 0.516 178.189 177.584 0.149 0.000 1.195 83 A CA -0.586 51.451 52.037 0.000 0.000 0.826 83 A CB 0.334 19.359 19.000 0.041 0.000 1.184 83 A HN 1.064 nan 8.150 nan 0.000 0.496 84 I N 0.755 121.333 120.570 0.013 0.000 3.010 84 I HA -0.104 4.068 4.170 0.003 0.000 0.271 84 I C 1.021 177.190 176.117 0.086 0.000 1.293 84 I CA 1.516 62.884 61.300 0.112 0.000 1.452 84 I CB -0.511 37.510 38.000 0.035 0.000 1.082 84 I HN 0.549 nan 8.210 nan 0.000 0.484 85 N N 0.685 119.427 118.700 0.069 0.000 2.238 85 N HA 0.059 4.801 4.740 0.003 0.000 0.222 85 N C -0.275 175.278 175.510 0.073 0.000 1.133 85 N CA -0.072 53.011 53.050 0.054 0.000 0.854 85 N CB -0.360 38.146 38.487 0.031 0.000 1.041 85 N HN 0.432 nan 8.380 nan 0.000 0.510 86 N N 0.038 118.809 118.700 0.118 0.000 2.640 86 N HA 0.197 4.939 4.740 0.003 0.000 0.262 86 N C -0.065 175.543 175.510 0.163 0.000 1.174 86 N CA -0.187 52.939 53.050 0.126 0.000 0.791 86 N CB 1.120 39.685 38.487 0.130 0.000 1.279 86 N HN -0.117 nan 8.380 nan 0.000 0.535 87 T N 1.298 115.923 114.554 0.118 0.000 2.788 87 T HA -0.160 4.192 4.350 0.003 0.000 0.268 87 T C 1.568 176.359 174.700 0.151 0.000 1.044 87 T CA 1.347 63.524 62.100 0.128 0.000 1.139 87 T CB 0.089 69.007 68.868 0.084 0.000 0.867 87 T HN 0.399 nan 8.240 nan 0.000 0.454 88 K N 2.008 122.479 120.400 0.118 0.000 2.063 88 K HA -0.113 4.209 4.320 0.003 0.000 0.208 88 K C 2.457 179.134 176.600 0.128 0.000 1.048 88 K CA 1.943 58.292 56.287 0.104 0.000 0.928 88 K CB -0.644 31.908 32.500 0.087 0.000 0.713 88 K HN 0.424 nan 8.250 nan 0.000 0.442 89 S N -0.571 115.233 115.700 0.173 0.000 2.382 89 S HA -0.148 4.324 4.470 0.003 0.000 0.228 89 S C 2.028 176.769 174.600 0.235 0.000 1.027 89 S CA 0.926 59.259 58.200 0.221 0.000 0.991 89 S CB -0.766 62.584 63.200 0.250 0.000 0.823 89 S HN 0.364 nan 8.310 nan 0.000 0.469 90 F N 2.721 122.658 119.950 -0.023 0.000 2.113 90 F HA 0.083 4.612 4.527 0.003 0.000 0.297 90 F C 2.300 177.944 175.800 -0.259 0.000 1.103 90 F CA 1.635 59.406 58.000 -0.382 0.000 1.248 90 F CB -0.579 38.061 39.000 -0.600 0.000 0.999 90 F HN 0.221 nan 8.300 nan 0.000 0.475 91 E N -0.282 119.829 120.200 -0.148 0.000 2.160 91 E HA -0.224 4.128 4.350 0.003 0.000 0.195 91 E C 1.506 178.026 176.600 -0.133 0.000 0.991 91 E CA 1.319 57.606 56.400 -0.189 0.000 0.810 91 E CB -0.241 29.450 29.700 -0.014 0.000 0.742 91 E HN 0.427 nan 8.360 nan 0.000 0.466 92 D N 0.348 120.738 120.400 -0.017 0.000 2.348 92 D HA -0.070 4.572 4.640 0.003 0.000 0.216 92 D C 1.688 178.058 176.300 0.116 0.000 0.970 92 D CA 0.287 54.330 54.000 0.071 0.000 0.889 92 D CB 0.047 40.982 40.800 0.225 0.000 0.912 92 D HN 0.131 nan 8.370 nan 0.000 0.524 93 I N 1.171 121.732 120.570 -0.014 0.000 2.248 93 I HA -0.268 3.904 4.170 0.003 0.000 0.248 93 I C 2.142 178.235 176.117 -0.040 0.000 1.107 93 I CA 1.301 62.600 61.300 -0.001 0.000 1.373 93 I CB -0.960 36.912 38.000 -0.215 0.000 1.055 93 I HN 0.194 nan 8.210 nan 0.000 0.418 94 H N 0.945 119.958 119.070 -0.095 0.000 2.353 94 H HA -0.208 4.350 4.556 0.003 0.000 0.298 94 H C 2.296 177.546 175.328 -0.130 0.000 1.103 94 H CA 1.678 57.654 56.048 -0.120 0.000 1.293 94 H CB -0.299 29.397 29.762 -0.109 0.000 1.372 94 H HN 0.496 nan 8.280 nan 0.000 0.501 95 Q N -0.552 119.239 119.800 -0.015 0.000 2.079 95 Q HA -0.135 4.207 4.340 0.003 0.000 0.200 95 Q C 2.163 178.012 176.000 -0.252 0.000 0.974 95 Q CA 1.184 56.887 55.803 -0.167 0.000 0.840 95 Q CB -0.100 28.483 28.738 -0.258 0.000 0.898 95 Q HN 0.481 nan 8.270 nan 0.000 0.430 96 Y N 0.332 120.608 120.300 -0.040 0.000 2.181 96 Y HA -0.223 4.328 4.550 0.003 0.000 0.288 96 Y C 2.486 178.317 175.900 -0.116 0.000 1.146 96 Y CA 1.503 59.572 58.100 -0.051 0.000 1.164 96 Y CB -0.223 38.228 38.460 -0.015 0.000 0.982 96 Y HN 0.034 nan 8.280 nan 0.000 0.515 97 R N 0.451 120.945 120.500 -0.010 0.000 2.081 97 R HA -0.206 4.136 4.340 0.003 0.000 0.235 97 R C 2.138 178.342 176.300 -0.160 0.000 1.131 97 R CA 1.751 57.772 56.100 -0.133 0.000 0.960 97 R CB -0.185 29.983 30.300 -0.220 0.000 0.856 97 R HN 0.205 nan 8.270 nan 0.000 0.436 98 E N 0.582 120.702 120.200 -0.133 0.000 2.110 98 E HA -0.249 4.103 4.350 0.003 0.000 0.193 98 E C 1.875 178.402 176.600 -0.122 0.000 0.988 98 E CA 1.700 58.024 56.400 -0.126 0.000 0.804 98 E CB -0.089 29.545 29.700 -0.110 0.000 0.745 98 E HN 0.517 nan 8.360 nan 0.000 0.458 99 Q N -0.178 119.546 119.800 -0.126 0.000 2.079 99 Q HA -0.123 4.219 4.340 0.003 0.000 0.200 99 Q C 2.164 178.084 176.000 -0.133 0.000 0.974 99 Q CA 1.788 57.524 55.803 -0.113 0.000 0.840 99 Q CB -0.165 28.512 28.738 -0.101 0.000 0.898 99 Q HN 0.424 nan 8.270 nan 0.000 0.430 100 I N 0.801 121.250 120.570 -0.201 0.000 2.252 100 I HA -0.263 3.909 4.170 0.003 0.000 0.245 100 I C 2.555 178.544 176.117 -0.213 0.000 1.102 100 I CA 1.404 62.507 61.300 -0.329 0.000 1.385 100 I CB -0.286 37.342 38.000 -0.619 0.000 1.064 100 I HN 0.227 nan 8.210 nan 0.000 0.414 101 K N 1.448 121.747 120.400 -0.168 0.000 2.097 101 K HA -0.223 4.099 4.320 0.003 0.000 0.206 101 K C 2.376 178.929 176.600 -0.079 0.000 1.049 101 K CA 1.345 57.565 56.287 -0.112 0.000 0.933 101 K CB -0.130 32.307 32.500 -0.106 0.000 0.717 101 K HN 0.126 nan 8.250 nan 0.000 0.442 102 R N 0.388 120.839 120.500 -0.081 0.000 2.073 102 R HA -0.103 4.239 4.340 0.003 0.000 0.234 102 R C 1.946 178.218 176.300 -0.047 0.000 1.134 102 R CA 1.700 57.764 56.100 -0.060 0.000 0.952 102 R CB -0.152 30.110 30.300 -0.063 0.000 0.850 102 R HN 0.124 nan 8.270 nan 0.000 0.433 103 V N 1.102 120.984 119.914 -0.053 0.000 2.407 103 V HA -0.131 3.991 4.120 0.003 0.000 0.245 103 V C 1.923 178.011 176.094 -0.010 0.000 1.041 103 V CA 1.769 64.050 62.300 -0.031 0.000 1.040 103 V CB -0.261 31.546 31.823 -0.027 0.000 0.671 103 V HN 0.333 nan 8.190 nan 0.000 0.455 104 K N -0.604 119.787 120.400 -0.015 0.000 2.379 104 K HA 0.041 4.363 4.320 0.003 0.000 0.194 104 K C 0.521 177.129 176.600 0.012 0.000 1.031 104 K CA 0.519 56.815 56.287 0.016 0.000 1.037 104 K CB 0.056 32.572 32.500 0.027 0.000 0.824 104 K HN 0.379 nan 8.250 nan 0.000 0.516 105 D N 1.441 121.837 120.400 -0.007 0.000 2.689 105 D HA -0.155 4.487 4.640 0.003 0.000 0.237 105 D C -1.293 175.012 176.300 0.009 0.000 1.148 105 D CA 0.820 54.819 54.000 -0.002 0.000 0.656 105 D CB -1.018 39.785 40.800 0.006 0.000 1.050 105 D HN 0.177 nan 8.370 nan 0.000 0.426 106 S N -0.507 115.194 115.700 0.000 0.000 2.537 106 S HA 0.402 4.874 4.470 0.003 0.000 0.271 106 S C -0.056 174.541 174.600 -0.005 0.000 1.148 106 S CA -0.442 57.768 58.200 0.016 0.000 0.868 106 S CB 1.460 64.687 63.200 0.046 0.000 1.115 106 S HN 0.018 nan 8.310 nan 0.000 0.461 107 D N 1.650 122.056 120.400 0.011 0.000 2.350 107 D HA 0.131 4.773 4.640 0.003 0.000 0.213 107 D C -0.381 175.933 176.300 0.024 0.000 1.031 107 D CA 0.339 54.341 54.000 0.004 0.000 0.861 107 D CB 0.220 41.033 40.800 0.021 0.000 0.926 107 D HN 0.503 nan 8.370 nan 0.000 0.520 108 D N 0.598 121.025 120.400 0.046 0.000 2.643 108 D HA 0.094 4.736 4.640 0.003 0.000 0.244 108 D C -0.003 176.275 176.300 -0.037 0.000 1.257 108 D CA -0.174 53.869 54.000 0.072 0.000 0.831 108 D CB 1.023 41.928 40.800 0.175 0.000 1.043 108 D HN -0.109 nan 8.370 nan 0.000 0.488 109 V N 2.233 122.110 119.914 -0.061 0.000 2.572 109 V HA 0.147 4.269 4.120 0.003 0.000 0.291 109 V C -1.912 174.139 176.094 -0.072 0.000 1.039 109 V CA -1.326 60.915 62.300 -0.098 0.000 1.055 109 V CB 0.719 32.531 31.823 -0.018 0.000 0.969 109 V HN 0.007 nan 8.190 nan 0.000 0.482 110 P HA 0.207 nan 4.420 nan 0.000 0.263 110 P C -0.432 176.932 177.300 0.108 0.000 1.195 110 P CA 0.598 63.687 63.100 -0.018 0.000 0.762 110 P CB 0.283 31.964 31.700 -0.031 0.000 0.799 111 M N 1.647 121.303 119.600 0.093 0.000 2.578 111 M HA 0.466 4.948 4.480 0.003 0.000 0.276 111 M C -1.328 175.023 176.300 0.086 0.000 1.245 111 M CA -0.993 54.379 55.300 0.120 0.000 0.871 111 M CB 2.647 35.317 32.600 0.116 0.000 1.722 111 M HN -0.140 nan 8.290 nan 0.000 0.473 112 V N 2.098 122.054 119.914 0.070 0.000 2.638 112 V HA 0.459 4.581 4.120 0.003 0.000 0.306 112 V C -1.112 175.036 176.094 0.090 0.000 1.052 112 V CA -0.783 61.551 62.300 0.057 0.000 0.885 112 V CB 2.186 33.996 31.823 -0.021 0.000 0.999 112 V HN 0.694 nan 8.190 nan 0.000 0.424 113 L N 5.963 127.295 121.223 0.181 0.000 2.331 113 L HA 0.635 4.977 4.340 0.003 0.000 0.278 113 L C -0.446 176.583 176.870 0.264 0.000 1.106 113 L CA 0.469 55.487 54.840 0.296 0.000 0.824 113 L CB 1.369 43.696 42.059 0.447 0.000 1.142 113 L HN 0.475 nan 8.230 nan 0.000 0.443 114 V N 4.754 124.763 119.914 0.159 0.000 2.443 114 V HA 0.515 4.637 4.120 0.003 0.000 0.293 114 V C 0.455 176.357 176.094 -0.320 0.000 1.021 114 V CA -0.485 61.751 62.300 -0.107 0.000 0.848 114 V CB 1.422 33.127 31.823 -0.196 0.000 0.998 114 V HN 0.900 nan 8.190 nan 0.000 0.424 115 G N 3.082 111.624 108.800 -0.431 0.000 2.457 115 G HA2 0.351 4.313 3.960 0.003 0.000 0.316 115 G HA3 0.351 4.313 3.960 0.003 0.000 0.316 115 G C -0.266 174.327 174.900 -0.512 0.000 1.030 115 G CA -0.235 44.340 45.100 -0.875 0.000 1.073 115 G HN 0.605 nan 8.290 nan 0.000 0.430 116 N N 1.957 120.371 118.700 -0.477 0.000 2.458 116 N HA 0.439 5.181 4.740 0.003 0.000 0.271 116 N C 0.440 175.839 175.510 -0.184 0.000 1.210 116 N CA -0.271 52.621 53.050 -0.263 0.000 0.978 116 N CB 0.580 38.945 38.487 -0.203 0.000 1.206 116 N HN 0.624 nan 8.380 nan 0.000 0.536 120 L N 1.741 122.951 121.223 -0.021 0.000 2.326 120 L HA 0.624 4.966 4.340 0.003 0.000 0.278 120 L C 1.730 178.594 176.870 -0.010 0.000 1.092 120 L CA -0.054 54.778 54.840 -0.013 0.000 0.810 120 L CB 1.719 43.772 42.059 -0.010 0.000 1.153 120 L HN 0.055 nan 8.230 nan 0.000 0.439 121 A N 3.071 125.887 122.820 -0.007 0.000 2.014 121 A HA 0.079 4.401 4.320 0.003 0.000 0.218 121 A C 1.463 179.046 177.584 -0.002 0.000 1.163 121 A CA 1.080 53.114 52.037 -0.005 0.000 0.652 121 A CB -0.176 18.822 19.000 -0.004 0.000 0.808 121 A HN 0.748 nan 8.150 nan 0.000 0.449 122 A N 0.541 123.361 122.820 0.000 0.000 3.091 122 A HA 0.420 4.742 4.320 0.003 0.000 0.264 122 A C 0.579 178.167 177.584 0.007 0.000 1.673 122 A CA -0.463 51.576 52.037 0.004 0.000 1.362 122 A CB -0.701 18.303 19.000 0.006 0.000 1.137 122 A HN 0.491 nan 8.150 nan 0.000 0.617 123 R N 0.588 121.091 120.500 0.004 0.000 2.390 123 R HA 0.332 4.674 4.340 0.003 0.000 0.291 123 R C 0.801 177.103 176.300 0.002 0.000 1.070 123 R CA 0.741 56.844 56.100 0.006 0.000 1.014 123 R CB 0.590 30.891 30.300 0.002 0.000 1.007 123 R HN 0.432 nan 8.270 nan 0.000 0.466 124 T N -0.584 113.973 114.554 0.004 0.000 2.975 124 T HA 0.180 4.532 4.350 0.003 0.000 0.261 124 T C 0.047 174.719 174.700 -0.048 0.000 0.984 124 T CA -0.240 61.856 62.100 -0.008 0.000 0.911 124 T CB 0.516 69.391 68.868 0.013 0.000 1.127 124 T HN 0.215 nan 8.240 nan 0.000 0.514 125 V N 3.103 122.973 119.914 -0.072 0.000 2.357 125 V HA 0.476 4.598 4.120 0.003 0.000 0.284 125 V C -0.460 175.540 176.094 -0.155 0.000 1.018 125 V CA -1.057 61.108 62.300 -0.224 0.000 0.841 125 V CB 1.477 33.068 31.823 -0.386 0.000 0.991 125 V HN 0.280 nan 8.190 nan 0.000 0.437 126 E N 2.019 122.119 120.200 -0.167 0.000 2.373 126 E HA 0.159 4.511 4.350 0.003 0.000 0.263 126 E C 1.353 177.897 176.600 -0.094 0.000 1.073 126 E CA 0.087 56.433 56.400 -0.091 0.000 0.894 126 E CB 1.477 31.134 29.700 -0.072 0.000 1.008 126 E HN 0.641 nan 8.360 nan 0.000 0.420 127 S N 2.737 118.436 115.700 -0.001 0.000 2.382 127 S HA -0.229 4.243 4.470 0.003 0.000 0.228 127 S C 1.804 176.383 174.600 -0.035 0.000 1.027 127 S CA 1.664 59.908 58.200 0.075 0.000 0.991 127 S CB 0.012 63.317 63.200 0.174 0.000 0.823 127 S HN 0.544 nan 8.310 nan 0.000 0.469 128 R N 0.449 120.927 120.500 -0.037 0.000 2.091 128 R HA -0.119 4.223 4.340 0.003 0.000 0.238 128 R C 2.603 178.847 176.300 -0.094 0.000 1.136 128 R CA 1.959 58.031 56.100 -0.047 0.000 0.959 128 R CB -0.403 29.881 30.300 -0.027 0.000 0.856 128 R HN 0.597 nan 8.270 nan 0.000 0.437 129 Q N -0.333 119.390 119.800 -0.129 0.000 2.061 129 Q HA -0.172 4.170 4.340 0.003 0.000 0.204 129 Q C 2.167 178.092 176.000 -0.125 0.000 0.984 129 Q CA 1.883 57.611 55.803 -0.126 0.000 0.846 129 Q CB -0.185 28.428 28.738 -0.208 0.000 0.902 129 Q HN 0.476 nan 8.270 nan 0.000 0.421 130 A N 0.749 123.363 122.820 -0.343 0.000 1.929 130 A HA -0.206 4.116 4.320 0.003 0.000 0.216 130 A C 1.962 179.243 177.584 -0.505 0.000 1.176 130 A CA 1.202 52.982 52.037 -0.428 0.000 0.628 130 A CB -0.342 18.153 19.000 -0.840 0.000 0.816 130 A HN 0.316 nan 8.150 nan 0.000 0.444 131 Q N -0.221 119.323 119.800 -0.427 0.000 2.084 131 Q HA -0.195 4.147 4.340 0.003 0.000 0.202 131 Q C 1.452 177.398 176.000 -0.091 0.000 0.978 131 Q CA 1.658 57.365 55.803 -0.159 0.000 0.844 131 Q CB -0.174 28.552 28.738 -0.021 0.000 0.898 131 Q HN 0.583 nan 8.270 nan 0.000 0.426 132 D N 0.306 120.652 120.400 -0.090 0.000 2.097 132 D HA -0.150 4.492 4.640 0.003 0.000 0.195 132 D C 1.783 178.012 176.300 -0.118 0.000 0.989 132 D CA 0.716 54.670 54.000 -0.076 0.000 0.827 132 D CB -0.209 40.559 40.800 -0.054 0.000 0.966 132 D HN 0.096 nan 8.370 nan 0.000 0.456 133 L N 0.905 122.064 121.223 -0.107 0.000 2.012 133 L HA -0.125 4.217 4.340 0.003 0.000 0.210 133 L C 2.134 178.876 176.870 -0.215 0.000 1.073 133 L CA 1.944 56.677 54.840 -0.179 0.000 0.748 133 L CB -0.749 41.246 42.059 -0.107 0.000 0.891 133 L HN -0.008 nan 8.230 nan 0.000 0.431 134 A N -0.595 122.188 122.820 -0.062 0.000 1.902 134 A HA -0.250 4.072 4.320 0.003 0.000 0.217 134 A C 2.524 180.104 177.584 -0.006 0.000 1.181 134 A CA 1.768 53.835 52.037 0.050 0.000 0.623 134 A CB -0.672 18.412 19.000 0.140 0.000 0.818 134 A HN 0.512 nan 8.150 nan 0.000 0.443 135 R N 0.423 120.892 120.500 -0.050 0.000 2.096 135 R HA -0.146 4.196 4.340 0.003 0.000 0.235 135 R C 2.405 178.638 176.300 -0.112 0.000 1.127 135 R CA 1.986 58.057 56.100 -0.047 0.000 0.968 135 R CB -0.321 29.955 30.300 -0.040 0.000 0.861 135 R HN 0.642 nan 8.270 nan 0.000 0.440 136 S N -0.629 114.912 115.700 -0.264 0.000 2.419 136 S HA -0.146 4.326 4.470 0.003 0.000 0.233 136 S C 1.207 175.578 174.600 -0.381 0.000 1.016 136 S CA 0.797 58.767 58.200 -0.383 0.000 0.974 136 S CB -0.260 62.597 63.200 -0.572 0.000 0.786 136 S HN 0.476 nan 8.310 nan 0.000 0.492 137 Y N 1.542 121.859 120.300 0.030 0.000 2.457 137 Y HA 0.474 5.026 4.550 0.003 0.000 0.263 137 Y C 1.851 177.774 175.900 0.039 0.000 1.164 137 Y CA -1.141 56.978 58.100 0.033 0.000 1.274 137 Y CB -0.622 37.857 38.460 0.032 0.000 1.097 137 Y HN 0.361 nan 8.280 nan 0.000 0.523 138 G N 1.755 110.629 108.800 0.123 0.000 2.246 138 G HA2 -0.285 3.677 3.960 0.003 0.000 0.273 138 G HA3 -0.285 3.677 3.960 0.003 0.000 0.273 138 G C 0.127 175.098 174.900 0.118 0.000 1.055 138 G CA 0.533 45.694 45.100 0.102 0.000 0.851 138 G HN 0.535 nan 8.290 nan 0.000 0.500 139 I N -3.044 117.608 120.570 0.138 0.000 2.693 139 I HA 0.824 4.996 4.170 0.003 0.000 0.303 139 I C -2.367 173.831 176.117 0.134 0.000 1.025 139 I CA -3.345 58.036 61.300 0.136 0.000 1.086 139 I CB 2.043 40.139 38.000 0.160 0.000 1.268 139 I HN -0.134 nan 8.210 nan 0.000 0.440 140 P HA 0.128 nan 4.420 nan 0.000 0.272 140 P C -1.650 175.771 177.300 0.201 0.000 1.223 140 P CA 0.277 63.452 63.100 0.126 0.000 0.784 140 P CB 0.201 31.944 31.700 0.072 0.000 0.923 141 Y N 2.392 122.724 120.300 0.053 0.000 2.341 141 Y HA 0.627 5.179 4.550 0.003 0.000 0.338 141 Y C -1.017 174.898 175.900 0.025 0.000 0.965 141 Y CA -1.035 57.104 58.100 0.065 0.000 1.108 141 Y CB 0.827 39.342 38.460 0.091 0.000 1.180 141 Y HN 0.201 nan 8.280 nan 0.000 0.458 142 I N 5.865 126.091 120.570 -0.573 0.000 2.533 142 I HA 0.307 4.479 4.170 0.003 0.000 0.290 142 I C -0.820 174.855 176.117 -0.737 0.000 1.056 142 I CA -0.795 60.170 61.300 -0.558 0.000 1.057 142 I CB 2.115 39.948 38.000 -0.278 0.000 1.240 142 I HN 0.555 nan 8.210 nan 0.000 0.423 143 E N 4.229 124.057 120.200 -0.621 0.000 2.266 143 E HA 0.510 4.862 4.350 0.003 0.000 0.277 143 E C -0.595 175.845 176.600 -0.267 0.000 1.018 143 E CA -0.448 55.697 56.400 -0.424 0.000 0.840 143 E CB 1.957 31.486 29.700 -0.285 0.000 1.082 143 E HN 0.651 nan 8.360 nan 0.000 0.395 144 T N -1.208 113.208 114.554 -0.230 0.000 2.883 144 T HA 0.512 4.864 4.350 0.003 0.000 0.296 144 T C -0.574 174.047 174.700 -0.132 0.000 1.117 144 T CA -0.949 61.050 62.100 -0.169 0.000 1.006 144 T CB 1.813 70.579 68.868 -0.171 0.000 1.191 144 T HN 0.230 nan 8.240 nan 0.000 0.508 145 S N -0.218 115.424 115.700 -0.096 0.000 2.707 145 S HA 0.599 5.071 4.470 0.003 0.000 0.303 145 S C 1.086 175.653 174.600 -0.055 0.000 1.132 145 S CA -0.215 57.942 58.200 -0.073 0.000 1.046 145 S CB 0.758 63.924 63.200 -0.058 0.000 1.004 145 S HN 1.161 nan 8.310 nan 0.000 0.483 146 A N 5.315 128.106 122.820 -0.049 0.000 2.121 146 A HA 0.049 4.371 4.320 0.003 0.000 0.218 146 A C 2.026 179.599 177.584 -0.020 0.000 1.154 146 A CA 0.870 52.890 52.037 -0.030 0.000 0.679 146 A CB -0.187 18.798 19.000 -0.026 0.000 0.795 146 A HN 0.790 nan 8.150 nan 0.000 0.458 147 K N -0.503 119.882 120.400 -0.024 0.000 2.005 147 K HA -0.072 4.250 4.320 0.003 0.000 0.206 147 K C 2.146 178.736 176.600 -0.016 0.000 1.044 147 K CA 1.798 58.075 56.287 -0.017 0.000 0.942 147 K CB -0.777 31.712 32.500 -0.019 0.000 0.727 147 K HN 0.624 nan 8.250 nan 0.000 0.439 148 T N -1.495 113.045 114.554 -0.023 0.000 3.085 148 T HA 0.047 4.399 4.350 0.003 0.000 0.263 148 T C 1.115 175.802 174.700 -0.022 0.000 1.127 148 T CA 0.453 62.539 62.100 -0.023 0.000 1.103 148 T CB 0.063 68.915 68.868 -0.027 0.000 0.921 148 T HN 0.315 nan 8.240 nan 0.000 0.510 149 R N -0.147 120.338 120.500 -0.024 0.000 3.840 149 R HA -0.160 4.182 4.340 0.003 0.000 0.464 149 R C -0.374 175.902 176.300 -0.040 0.000 0.986 149 R CA 0.780 56.864 56.100 -0.026 0.000 1.305 149 R CB -1.959 28.333 30.300 -0.013 0.000 1.950 149 R HN 0.621 nan 8.270 nan 0.000 0.526 150 Q N -0.425 119.348 119.800 -0.045 0.000 2.286 150 Q HA 0.214 4.556 4.340 0.003 0.000 0.290 150 Q C 1.288 177.242 176.000 -0.077 0.000 1.049 150 Q CA 1.266 57.036 55.803 -0.055 0.000 0.923 150 Q CB 0.665 29.371 28.738 -0.053 0.000 1.183 150 Q HN 0.489 nan 8.270 nan 0.000 0.383 151 G N 1.468 110.218 108.800 -0.083 0.000 2.212 151 G HA2 -0.322 3.639 3.960 0.003 0.000 0.266 151 G HA3 -0.322 3.639 3.960 0.003 0.000 0.266 151 G C 0.771 175.599 174.900 -0.119 0.000 0.978 151 G CA 0.392 45.426 45.100 -0.109 0.000 0.632 151 G HN 0.509 nan 8.290 nan 0.000 0.537 152 V N 0.604 120.463 119.914 -0.091 0.000 2.270 152 V HA -0.152 3.970 4.120 0.003 0.000 0.245 152 V C 2.596 178.647 176.094 -0.071 0.000 1.043 152 V CA 2.820 65.091 62.300 -0.047 0.000 1.014 152 V CB -0.611 31.204 31.823 -0.013 0.000 0.645 152 V HN 0.594 nan 8.190 nan 0.000 0.447 153 E N -0.064 120.017 120.200 -0.198 0.000 2.058 153 E HA -0.305 4.047 4.350 0.003 0.000 0.194 153 E C 2.048 178.337 176.600 -0.518 0.000 0.997 153 E CA 1.644 57.728 56.400 -0.526 0.000 0.801 153 E CB -0.306 29.156 29.700 -0.397 0.000 0.746 153 E HN 0.588 nan 8.360 nan 0.000 0.450 154 D N 0.391 120.657 120.400 -0.223 0.000 2.133 154 D HA -0.169 4.473 4.640 0.003 0.000 0.195 154 D C 1.872 178.096 176.300 -0.126 0.000 0.997 154 D CA 1.589 55.517 54.000 -0.119 0.000 0.840 154 D CB -0.128 40.620 40.800 -0.086 0.000 0.947 154 D HN 0.160 nan 8.370 nan 0.000 0.452 155 A N -0.661 122.054 122.820 -0.175 0.000 1.858 155 A HA -0.133 4.189 4.320 0.003 0.000 0.216 155 A C 2.256 179.695 177.584 -0.242 0.000 1.190 155 A CA 1.320 53.216 52.037 -0.236 0.000 0.617 155 A CB -1.154 17.641 19.000 -0.341 0.000 0.827 155 A HN 0.311 nan 8.150 nan 0.000 0.443 156 F N -1.641 118.184 119.950 -0.209 0.000 2.163 156 F HA -0.098 4.431 4.527 0.004 0.000 0.297 156 F C 2.253 178.069 175.800 0.028 0.000 1.094 156 F CA 1.269 59.189 58.000 -0.132 0.000 1.290 156 F CB -0.513 38.373 39.000 -0.190 0.000 1.017 156 F HN 0.263 nan 8.300 nan 0.000 0.483 157 Y N -0.220 120.138 120.300 0.097 0.000 2.314 157 Y HA -0.111 4.441 4.550 0.003 0.000 0.293 157 Y C 2.603 178.483 175.900 -0.034 0.000 1.129 157 Y CA 0.804 58.907 58.100 0.004 0.000 1.201 157 Y CB -1.961 36.499 38.460 0.000 0.000 0.999 157 Y HN -0.009 nan 8.280 nan 0.000 0.541 158 T N 0.819 115.436 114.554 0.104 0.000 2.746 158 T HA -0.157 4.195 4.350 0.003 0.000 0.267 158 T C 2.076 176.785 174.700 0.014 0.000 1.039 158 T CA 1.225 63.347 62.100 0.036 0.000 1.142 158 T CB -0.596 68.271 68.868 -0.001 0.000 0.866 158 T HN 0.173 nan 8.240 nan 0.000 0.444 159 L N 1.470 122.693 121.223 -0.001 0.000 2.017 159 L HA -0.036 4.306 4.340 0.003 0.000 0.208 159 L C 2.428 179.276 176.870 -0.036 0.000 1.073 159 L CA 1.504 56.336 54.840 -0.014 0.000 0.745 159 L CB -0.838 41.200 42.059 -0.036 0.000 0.894 159 L HN 0.075 nan 8.230 nan 0.000 0.432 160 V N 0.006 119.877 119.914 -0.071 0.000 2.287 160 V HA -0.326 3.796 4.120 0.003 0.000 0.248 160 V C 2.719 178.685 176.094 -0.212 0.000 1.053 160 V CA 2.250 64.378 62.300 -0.288 0.000 1.027 160 V CB -0.742 30.845 31.823 -0.393 0.000 0.646 160 V HN 0.467 nan 8.190 nan 0.000 0.447 161 R N -0.419 120.028 120.500 -0.088 0.000 2.120 161 R HA -0.123 4.219 4.340 0.003 0.000 0.234 161 R C 2.337 178.644 176.300 0.012 0.000 1.123 161 R CA 1.114 57.195 56.100 -0.031 0.000 0.975 161 R CB -0.257 30.044 30.300 0.000 0.000 0.866 161 R HN 0.518 nan 8.270 nan 0.000 0.446 162 E N 0.809 121.020 120.200 0.019 0.000 2.077 162 E HA -0.159 4.193 4.350 0.003 0.000 0.193 162 E C 2.051 178.704 176.600 0.088 0.000 0.989 162 E CA 1.069 57.502 56.400 0.054 0.000 0.800 162 E CB -0.107 29.621 29.700 0.046 0.000 0.746 162 E HN 0.381 nan 8.360 nan 0.000 0.452 163 I N 0.690 121.300 120.570 0.067 0.000 2.179 163 I HA -0.278 3.894 4.170 0.003 0.000 0.242 163 I C 2.602 178.842 176.117 0.204 0.000 1.088 163 I CA 1.133 62.520 61.300 0.144 0.000 1.357 163 I CB -0.252 37.847 38.000 0.166 0.000 1.051 163 I HN -0.004 nan 8.210 nan 0.000 0.409 164 R N 0.225 120.813 120.500 0.147 0.000 2.105 164 R HA -0.241 4.101 4.340 0.003 0.000 0.239 164 R C 2.317 178.690 176.300 0.122 0.000 1.135 164 R CA 1.591 57.782 56.100 0.151 0.000 0.967 164 R CB -0.344 30.013 30.300 0.094 0.000 0.861 164 R HN 0.474 nan 8.270 nan 0.000 0.442 165 Q N -0.403 119.464 119.800 0.112 0.000 2.187 165 Q HA -0.187 4.155 4.340 0.003 0.000 0.199 165 Q C 1.768 177.843 176.000 0.125 0.000 0.957 165 Q CA 1.361 57.223 55.803 0.098 0.000 0.857 165 Q CB 0.052 28.842 28.738 0.086 0.000 0.929 165 Q HN 0.428 nan 8.270 nan 0.000 0.453 166 H N 0.271 119.379 119.070 0.064 0.000 2.457 166 H HA 0.039 4.597 4.556 0.003 0.000 0.294 166 H C -0.301 175.065 175.328 0.064 0.000 1.064 166 H CA 1.492 57.579 56.048 0.066 0.000 1.330 166 H CB 0.303 30.112 29.762 0.078 0.000 1.395 166 H HN 0.075 nan 8.280 nan 0.000 0.541 167 K N 0.000 120.466 120.400 0.110 0.000 2.780 167 K HA 0.000 4.322 4.320 0.003 0.000 0.191 167 K CA 0.000 56.322 56.287 0.059 0.000 0.838 167 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543