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 1zvq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG GEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 T N 2.075 116.582 114.554 -0.078 0.000 2.869 2 T HA 0.344 4.697 4.350 0.005 0.000 0.295 2 T C -0.494 174.062 174.700 -0.240 0.000 0.987 2 T CA -0.354 61.627 62.100 -0.198 0.000 1.109 2 T CB 0.615 69.334 68.868 -0.249 0.000 0.932 2 T HN 0.440 nan 8.240 nan 0.000 0.518 3 E N 1.761 121.781 120.200 -0.301 0.000 2.179 3 E HA 0.332 4.685 4.350 0.005 0.000 0.275 3 E C -1.257 175.118 176.600 -0.374 0.000 0.945 3 E CA -0.654 55.618 56.400 -0.214 0.000 0.792 3 E CB 1.384 31.017 29.700 -0.112 0.000 1.125 3 E HN 0.565 nan 8.360 nan 0.000 0.397 4 Y N 1.382 121.682 120.300 -0.001 0.000 2.328 4 Y HA 0.246 4.798 4.550 0.005 0.000 0.333 4 Y C 0.098 176.003 175.900 0.009 0.000 0.958 4 Y CA -0.822 57.279 58.100 0.002 0.000 1.167 4 Y CB 1.496 39.964 38.460 0.015 0.000 1.151 4 Y HN 0.288 nan 8.280 nan 0.000 0.470 5 K N 4.967 125.425 120.400 0.096 0.000 2.263 5 K HA 0.502 4.825 4.320 0.005 0.000 0.282 5 K C -1.359 175.261 176.600 0.033 0.000 1.089 5 K CA -0.082 56.237 56.287 0.054 0.000 0.907 5 K CB 0.172 32.637 32.500 -0.059 0.000 1.148 5 K HN 0.644 nan 8.250 nan 0.000 0.470 6 L N 3.999 125.277 121.223 0.093 0.000 2.334 6 L HA 0.591 4.934 4.340 0.005 0.000 0.276 6 L C -0.691 176.187 176.870 0.013 0.000 1.014 6 L CA -1.406 53.449 54.840 0.025 0.000 0.815 6 L CB 1.843 43.995 42.059 0.155 0.000 1.268 6 L HN 0.220 nan 8.230 nan 0.000 0.428 7 V N 2.787 122.614 119.914 -0.144 0.000 2.531 7 V HA 0.395 4.518 4.120 0.005 0.000 0.301 7 V C -0.191 175.927 176.094 0.039 0.000 1.034 7 V CA -0.683 61.584 62.300 -0.053 0.000 0.865 7 V CB 2.302 34.061 31.823 -0.107 0.000 0.995 7 V HN 0.441 nan 8.190 nan 0.000 0.424 8 V N 5.756 125.715 119.914 0.075 0.000 2.347 8 V HA 0.593 4.716 4.120 0.005 0.000 0.280 8 V C 0.028 176.146 176.094 0.039 0.000 1.021 8 V CA -0.417 61.917 62.300 0.057 0.000 0.847 8 V CB 1.458 33.328 31.823 0.078 0.000 0.990 8 V HN 0.767 nan 8.190 nan 0.000 0.444 9 V N 2.201 122.118 119.914 0.005 0.000 3.046 9 V HA 1.165 5.288 4.120 0.005 0.000 0.316 9 V C 0.122 175.992 176.094 -0.373 0.000 1.104 9 V CA -0.043 62.182 62.300 -0.124 0.000 1.006 9 V CB 1.583 33.391 31.823 -0.025 0.000 1.058 9 V HN 1.412 nan 8.190 nan 0.000 0.440 10 G N 0.224 108.529 108.800 -0.824 0.000 2.359 10 G HA2 0.600 4.563 3.960 0.005 0.000 0.314 10 G HA3 0.600 4.563 3.960 0.005 0.000 0.314 10 G C -0.403 174.220 174.900 -0.463 0.000 1.364 10 G CA -0.123 44.444 45.100 -0.888 0.000 0.978 10 G HN 1.989 nan 8.290 nan 0.000 0.615 11 A N -0.569 122.191 122.820 -0.100 0.000 2.448 11 A HA 0.682 5.005 4.320 0.005 0.000 0.239 11 A C 1.345 178.975 177.584 0.076 0.000 1.080 11 A CA 0.947 53.067 52.037 0.138 0.000 0.779 11 A CB 0.008 19.128 19.000 0.200 0.000 1.026 11 A HN 2.375 nan 8.150 nan 0.000 0.499 12 G N -0.980 107.877 108.800 0.094 0.000 2.380 12 G HA2 0.514 4.477 3.960 0.005 0.000 0.242 12 G HA3 0.514 4.477 3.960 0.005 0.000 0.242 12 G C 1.160 176.102 174.900 0.069 0.000 1.298 12 G CA 0.463 45.605 45.100 0.070 0.000 0.878 12 G HN 2.320 nan 8.290 nan 0.000 0.542 13 G N -0.111 108.726 108.800 0.062 0.000 2.157 13 G HA2 -0.213 3.750 3.960 0.005 0.000 0.248 13 G HA3 -0.213 3.750 3.960 0.005 0.000 0.248 13 G C 1.183 176.121 174.900 0.064 0.000 0.979 13 G CA 0.832 45.969 45.100 0.063 0.000 0.650 13 G HN 1.948 nan 8.290 nan 0.000 0.529 14 V N -2.336 117.612 119.914 0.056 0.000 3.129 14 V HA 0.555 4.678 4.120 0.005 0.000 0.259 14 V C 1.888 177.996 176.094 0.025 0.000 1.116 14 V CA 1.581 63.909 62.300 0.046 0.000 1.127 14 V CB -0.068 31.783 31.823 0.048 0.000 0.742 14 V HN 2.256 nan 8.190 nan 0.000 0.474 15 G N 0.437 109.257 108.800 0.035 0.000 2.145 15 G HA2 -0.207 3.756 3.960 0.005 0.000 0.176 15 G HA3 -0.207 3.756 3.960 0.005 0.000 0.176 15 G C 0.502 175.412 174.900 0.016 0.000 1.013 15 G CA 0.295 45.418 45.100 0.037 0.000 0.689 15 G HN 0.487 nan 8.290 nan 0.000 0.506 16 K N 0.395 120.803 120.400 0.013 0.000 2.032 16 K HA -0.044 4.279 4.320 0.005 0.000 0.209 16 K C 2.609 179.218 176.600 0.016 0.000 1.048 16 K CA 1.721 58.018 56.287 0.017 0.000 0.927 16 K CB -0.219 32.292 32.500 0.018 0.000 0.712 16 K HN 0.314 nan 8.250 nan 0.000 0.441 17 S N 0.903 116.602 115.700 -0.001 0.000 2.355 17 S HA -0.118 4.355 4.470 0.005 0.000 0.222 17 S C 2.200 176.661 174.600 -0.233 0.000 1.031 17 S CA 1.155 59.280 58.200 -0.125 0.000 0.993 17 S CB -0.270 62.901 63.200 -0.048 0.000 0.859 17 S HN 0.440 nan 8.310 nan 0.000 0.453 18 A N 1.451 124.193 122.820 -0.131 0.000 1.908 18 A HA -0.071 4.252 4.320 0.005 0.000 0.218 18 A C 2.130 179.680 177.584 -0.056 0.000 1.181 18 A CA 1.281 53.257 52.037 -0.102 0.000 0.627 18 A CB -0.794 18.250 19.000 0.074 0.000 0.818 18 A HN 0.449 nan 8.150 nan 0.000 0.445 19 L N -0.913 120.312 121.223 0.003 0.000 2.017 19 L HA -0.164 4.179 4.340 0.005 0.000 0.208 19 L C 2.851 179.769 176.870 0.079 0.000 1.073 19 L CA 1.827 56.715 54.840 0.080 0.000 0.745 19 L CB -0.876 41.258 42.059 0.125 0.000 0.894 19 L HN 0.367 nan 8.230 nan 0.000 0.432 20 T N 0.126 114.691 114.554 0.019 0.000 2.708 20 T HA -0.153 4.200 4.350 0.005 0.000 0.266 20 T C 1.897 176.386 174.700 -0.352 0.000 1.037 20 T CA 1.412 63.423 62.100 -0.149 0.000 1.146 20 T CB -0.238 68.563 68.868 -0.112 0.000 0.865 20 T HN 0.184 nan 8.240 nan 0.000 0.435 21 I N 0.937 121.255 120.570 -0.419 0.000 2.226 21 I HA -0.195 3.978 4.170 0.005 0.000 0.245 21 I C 2.824 178.703 176.117 -0.397 0.000 1.100 21 I CA 1.130 62.125 61.300 -0.509 0.000 1.374 21 I CB -0.365 37.248 38.000 -0.644 0.000 1.057 21 I HN 0.182 nan 8.210 nan 0.000 0.413 22 Q N 1.288 120.920 119.800 -0.280 0.000 2.030 22 Q HA -0.237 4.106 4.340 0.005 0.000 0.204 22 Q C 2.123 178.018 176.000 -0.175 0.000 0.986 22 Q CA 1.881 57.576 55.803 -0.179 0.000 0.843 22 Q CB -0.567 28.125 28.738 -0.076 0.000 0.904 22 Q HN 0.438 nan 8.270 nan 0.000 0.420 23 L N -0.472 120.617 121.223 -0.223 0.000 2.013 23 L HA -0.152 4.191 4.340 0.005 0.000 0.212 23 L C 2.073 178.799 176.870 -0.239 0.000 1.073 23 L CA 1.806 56.468 54.840 -0.296 0.000 0.753 23 L CB -0.316 41.362 42.059 -0.635 0.000 0.890 23 L HN 0.382 nan 8.230 nan 0.000 0.432 24 I N -1.655 118.765 120.570 -0.251 0.000 2.480 24 I HA -0.154 4.019 4.170 0.005 0.000 0.251 24 I C 2.102 178.160 176.117 -0.099 0.000 1.124 24 I CA 1.021 62.217 61.300 -0.174 0.000 1.444 24 I CB 0.044 37.923 38.000 -0.202 0.000 1.098 24 I HN 0.299 nan 8.210 nan 0.000 0.428 25 Q N -0.307 119.437 119.800 -0.094 0.000 2.246 25 Q HA 0.182 4.525 4.340 0.005 0.000 0.222 25 Q C -0.215 175.848 176.000 0.105 0.000 0.851 25 Q CA -0.069 55.768 55.803 0.056 0.000 0.945 25 Q CB 0.749 29.631 28.738 0.240 0.000 1.122 25 Q HN 0.279 nan 8.270 nan 0.000 0.508 26 N N 1.415 120.115 118.700 -0.001 0.000 2.754 26 N HA -0.193 4.550 4.740 0.005 0.000 0.248 26 N C -1.068 174.502 175.510 0.100 0.000 1.093 26 N CA 1.460 54.522 53.050 0.019 0.000 0.699 26 N CB -1.433 37.066 38.487 0.020 0.000 1.016 26 N HN 0.576 nan 8.380 nan 0.000 0.552 27 H N -2.669 116.389 119.070 -0.020 0.000 2.996 27 H HA 0.606 5.165 4.556 0.005 0.000 0.368 27 H C -1.430 173.935 175.328 0.062 0.000 1.185 27 H CA -1.008 55.049 56.048 0.015 0.000 1.160 27 H CB 0.762 30.514 29.762 -0.015 0.000 1.820 27 H HN -0.005 nan 8.280 nan 0.000 0.547 28 F N 4.255 124.166 119.950 -0.065 0.000 2.415 28 F HA 0.482 5.012 4.527 0.005 0.000 0.348 28 F C -0.808 174.967 175.800 -0.041 0.000 1.119 28 F CA -1.014 56.919 58.000 -0.111 0.000 1.069 28 F CB 1.207 40.173 39.000 -0.057 0.000 1.124 28 F HN 0.648 nan 8.300 nan 0.000 0.472 29 V N 3.292 122.738 119.914 -0.781 0.000 2.407 29 V HA 0.377 4.500 4.120 0.005 0.000 0.278 29 V C 0.324 175.868 176.094 -0.918 0.000 1.037 29 V CA -0.510 61.430 62.300 -0.600 0.000 0.900 29 V CB 1.403 33.045 31.823 -0.303 0.000 0.983 29 V HN 0.766 nan 8.190 nan 0.000 0.459 30 D N 2.882 122.954 120.400 -0.547 0.000 2.234 30 D HA 0.058 4.701 4.640 0.005 0.000 0.205 30 D C 0.560 176.758 176.300 -0.171 0.000 0.962 30 D CA 1.370 55.161 54.000 -0.350 0.000 0.855 30 D CB 0.313 41.034 40.800 -0.132 0.000 0.951 30 D HN 0.910 nan 8.370 nan 0.000 0.500 31 E N -0.602 119.533 120.200 -0.109 0.000 2.934 31 E HA 0.032 4.385 4.350 0.005 0.000 0.343 31 E C -1.361 175.254 176.600 0.027 0.000 1.148 31 E CA -0.392 55.990 56.400 -0.029 0.000 0.803 31 E CB 0.656 30.342 29.700 -0.024 0.000 1.541 31 E HN 0.085 nan 8.360 nan 0.000 0.380 32 Y N 2.388 122.631 120.300 -0.094 0.000 2.350 32 Y HA 0.088 4.642 4.550 0.007 0.000 0.340 32 Y C 0.499 176.379 175.900 -0.033 0.000 1.006 32 Y CA -0.862 57.200 58.100 -0.065 0.000 1.166 32 Y CB 0.567 38.977 38.460 -0.082 0.000 1.168 32 Y HN 0.304 nan 8.280 nan 0.000 0.502 33 D N 8.930 129.055 120.400 -0.458 0.000 3.061 33 D HA -0.115 4.528 4.640 0.005 0.000 0.226 33 D C -1.643 174.512 176.300 -0.242 0.000 1.168 33 D CA -0.384 53.400 54.000 -0.360 0.000 0.822 33 D CB 1.003 41.548 40.800 -0.426 0.000 1.152 33 D HN 0.446 nan 8.370 nan 0.000 0.555 34 P HA -0.082 nan 4.420 nan 0.000 0.237 34 P C 0.938 178.239 177.300 0.002 0.000 1.178 34 P CA 0.805 63.906 63.100 0.002 0.000 0.766 34 P CB 0.049 31.756 31.700 0.011 0.000 0.876 35 T N -4.009 110.522 114.554 -0.038 0.000 3.022 35 T HA 0.180 4.533 4.350 0.005 0.000 0.250 35 T C 0.955 175.645 174.700 -0.016 0.000 1.060 35 T CA -0.174 61.913 62.100 -0.021 0.000 1.013 35 T CB -0.541 68.310 68.868 -0.028 0.000 0.982 35 T HN -0.044 nan 8.240 nan 0.000 0.508 36 I N 2.637 123.181 120.570 -0.044 0.000 2.578 36 I HA 0.178 4.350 4.170 0.005 0.000 0.286 36 I C 0.279 176.456 176.117 0.099 0.000 1.126 36 I CA 0.199 61.499 61.300 0.000 0.000 1.380 36 I CB 0.296 38.252 38.000 -0.074 0.000 1.408 36 I HN 0.342 nan 8.210 nan 0.000 0.532 37 E N 6.179 126.408 120.200 0.048 0.000 2.145 37 E HA 0.339 4.692 4.350 0.005 0.000 0.262 37 E C -1.347 175.226 176.600 -0.045 0.000 0.883 37 E CA -0.479 55.936 56.400 0.024 0.000 0.748 37 E CB 1.268 30.968 29.700 0.000 0.000 1.140 37 E HN 0.534 nan 8.360 nan 0.000 0.417 38 D N 1.511 121.843 120.400 -0.112 0.000 2.615 38 D HA 0.274 4.917 4.640 0.005 0.000 0.267 38 D C -1.435 174.502 176.300 -0.604 0.000 1.236 38 D CA -0.378 53.424 54.000 -0.330 0.000 0.839 38 D CB 1.876 42.473 40.800 -0.339 0.000 1.380 38 D HN 0.321 nan 8.370 nan 0.000 0.433 39 S N 0.149 115.436 115.700 -0.688 0.000 2.549 39 S HA 0.793 5.266 4.470 0.005 0.000 0.297 39 S C -1.139 173.011 174.600 -0.750 0.000 1.115 39 S CA -0.513 57.315 58.200 -0.620 0.000 1.059 39 S CB 0.992 63.953 63.200 -0.399 0.000 1.046 39 S HN 0.372 nan 8.310 nan 0.000 0.506 40 Y N 0.002 120.280 120.300 -0.037 0.000 2.512 40 Y HA 0.641 5.194 4.550 0.004 0.000 0.348 40 Y C 0.422 176.319 175.900 -0.005 0.000 0.990 40 Y CA -1.037 57.048 58.100 -0.025 0.000 1.033 40 Y CB 1.967 40.392 38.460 -0.058 0.000 1.259 40 Y HN 0.627 nan 8.280 nan 0.000 0.461 41 R N 1.596 122.186 120.500 0.149 0.000 2.740 41 R HA 0.656 4.999 4.340 0.005 0.000 0.282 41 R C -1.238 175.099 176.300 0.061 0.000 0.969 41 R CA -1.200 54.954 56.100 0.089 0.000 0.918 41 R CB 2.449 32.790 30.300 0.068 0.000 1.175 41 R HN 0.550 nan 8.270 nan 0.000 0.464 42 K N 1.812 122.237 120.400 0.042 0.000 2.535 42 K HA 0.121 4.444 4.320 0.005 0.000 0.251 42 K C -1.633 174.985 176.600 0.030 0.000 0.942 42 K CA -0.560 55.740 56.287 0.022 0.000 0.798 42 K CB 2.455 34.948 32.500 -0.011 0.000 1.267 42 K HN 0.576 nan 8.250 nan 0.000 0.434 43 Q N 3.410 123.225 119.800 0.025 0.000 2.274 43 Q HA 0.461 4.804 4.340 0.005 0.000 0.256 43 Q C -0.971 175.040 176.000 0.018 0.000 0.927 43 Q CA -0.672 55.145 55.803 0.023 0.000 0.939 43 Q CB 1.211 29.960 28.738 0.018 0.000 1.201 43 Q HN 0.445 nan 8.270 nan 0.000 0.426 44 V N 0.802 120.721 119.914 0.007 0.000 3.007 44 V HA 0.676 4.799 4.120 0.005 0.000 0.311 44 V C -0.804 175.254 176.094 -0.059 0.000 1.120 44 V CA -1.012 61.277 62.300 -0.018 0.000 0.980 44 V CB 1.916 33.717 31.823 -0.036 0.000 1.033 44 V HN 0.491 nan 8.190 nan 0.000 0.429 45 V N 4.045 123.915 119.914 -0.074 0.000 2.370 45 V HA 0.551 4.674 4.120 0.005 0.000 0.279 45 V C -0.157 175.820 176.094 -0.195 0.000 1.029 45 V CA -0.178 62.068 62.300 -0.090 0.000 0.870 45 V CB 1.080 32.878 31.823 -0.041 0.000 0.984 45 V HN 0.758 nan 8.190 nan 0.000 0.451 46 I N 4.072 124.508 120.570 -0.222 0.000 2.439 46 I HA 0.418 4.591 4.170 0.005 0.000 0.283 46 I C -0.234 175.791 176.117 -0.152 0.000 1.023 46 I CA -0.484 60.627 61.300 -0.316 0.000 1.100 46 I CB 1.599 39.313 38.000 -0.476 0.000 1.238 46 I HN 0.615 nan 8.210 nan 0.000 0.445 47 D N 5.377 125.716 120.400 -0.101 0.000 2.723 47 D HA -0.195 4.448 4.640 0.005 0.000 0.236 47 D C 1.094 177.376 176.300 -0.030 0.000 1.138 47 D CA 1.499 55.471 54.000 -0.047 0.000 0.676 47 D CB -0.915 39.861 40.800 -0.039 0.000 1.069 47 D HN 1.167 nan 8.370 nan 0.000 0.430 48 G N 0.238 109.020 108.800 -0.031 0.000 2.179 48 G HA2 -0.347 3.616 3.960 0.005 0.000 0.260 48 G HA3 -0.347 3.616 3.960 0.005 0.000 0.260 48 G C 0.061 174.954 174.900 -0.012 0.000 0.977 48 G CA 0.569 45.660 45.100 -0.016 0.000 0.641 48 G HN 0.622 nan 8.290 nan 0.000 0.533 49 E N 1.130 121.320 120.200 -0.017 0.000 2.145 49 E HA 0.531 4.884 4.350 0.005 0.000 0.270 49 E C -0.210 176.389 176.600 -0.002 0.000 0.906 49 E CA -0.421 55.981 56.400 0.003 0.000 0.761 49 E CB 0.683 30.400 29.700 0.029 0.000 1.116 49 E HN 0.083 nan 8.360 nan 0.000 0.408 50 T N 4.350 118.907 114.554 0.005 0.000 2.779 50 T HA 0.249 4.602 4.350 0.005 0.000 0.296 50 T C -0.067 174.650 174.700 0.029 0.000 0.938 50 T CA -0.387 61.716 62.100 0.006 0.000 1.119 50 T CB -0.486 68.384 68.868 0.004 0.000 0.891 50 T HN 0.567 nan 8.240 nan 0.000 0.526 51 C N 3.003 122.329 119.300 0.043 0.000 3.154 51 C HA 0.863 5.326 4.460 0.005 0.000 0.312 51 C C -0.598 174.440 174.990 0.080 0.000 1.349 51 C CA -1.442 57.631 59.018 0.092 0.000 1.518 51 C CB 0.339 28.236 27.740 0.262 0.000 1.934 51 C HN 0.875 nan 8.230 nan 0.000 0.462 52 L N 1.391 122.665 121.223 0.085 0.000 2.296 52 L HA 0.698 5.041 4.340 0.005 0.000 0.286 52 L C -0.806 176.137 176.870 0.122 0.000 1.023 52 L CA -0.599 54.284 54.840 0.072 0.000 0.812 52 L CB 0.995 43.075 42.059 0.034 0.000 1.223 52 L HN 0.736 nan 8.230 nan 0.000 0.421 53 L N 4.195 125.485 121.223 0.111 0.000 2.276 53 L HA 0.404 4.747 4.340 0.005 0.000 0.286 53 L C -0.764 176.174 176.870 0.114 0.000 1.061 53 L CA -0.449 54.470 54.840 0.132 0.000 0.807 53 L CB 1.218 43.336 42.059 0.098 0.000 1.177 53 L HN 0.562 nan 8.230 nan 0.000 0.429 54 D N 4.795 125.279 120.400 0.141 0.000 2.461 54 D HA 0.428 5.071 4.640 0.005 0.000 0.240 54 D C -0.709 175.726 176.300 0.226 0.000 1.094 54 D CA -0.228 53.874 54.000 0.169 0.000 0.868 54 D CB 0.794 41.687 40.800 0.154 0.000 1.062 54 D HN 0.275 nan 8.370 nan 0.000 0.530 55 I N 3.765 124.438 120.570 0.170 0.000 2.355 55 I HA 0.263 4.436 4.170 0.005 0.000 0.288 55 I C -0.382 175.740 176.117 0.009 0.000 0.999 55 I CA -1.184 60.204 61.300 0.146 0.000 1.163 55 I CB 1.792 39.885 38.000 0.154 0.000 1.316 55 I HN 0.226 nan 8.210 nan 0.000 0.454 56 L N 6.507 127.663 121.223 -0.113 0.000 2.257 56 L HA 0.369 4.712 4.340 0.005 0.000 0.290 56 L C -0.347 176.478 176.870 -0.074 0.000 1.044 56 L CA 0.052 54.686 54.840 -0.342 0.000 0.810 56 L CB 0.885 42.505 42.059 -0.731 0.000 1.193 56 L HN 0.471 nan 8.230 nan 0.000 0.425 57 D N 3.376 123.775 120.400 -0.002 0.000 2.411 57 D HA 0.200 4.843 4.640 0.005 0.000 0.225 57 D C -0.161 176.168 176.300 0.049 0.000 1.156 57 D CA -0.190 53.868 54.000 0.096 0.000 0.874 57 D CB 0.678 41.623 40.800 0.242 0.000 1.034 57 D HN 0.644 nan 8.370 nan 0.000 0.502 58 T N 0.900 115.475 114.554 0.035 0.000 2.913 58 T HA 0.659 5.012 4.350 0.005 0.000 0.297 58 T C 0.405 175.131 174.700 0.044 0.000 1.029 58 T CA -0.689 61.428 62.100 0.029 0.000 1.104 58 T CB 1.601 70.494 68.868 0.042 0.000 0.964 58 T HN 0.338 nan 8.240 nan 0.000 0.532 59 A N 1.804 124.647 122.820 0.039 0.000 2.637 59 A HA 0.854 5.177 4.320 0.005 0.000 0.258 59 A C 1.590 179.195 177.584 0.034 0.000 1.250 59 A CA -0.518 51.546 52.037 0.044 0.000 0.931 59 A CB -0.404 18.620 19.000 0.040 0.000 1.488 59 A HN 2.132 nan 8.150 nan 0.000 0.464 60 G N -1.017 107.802 108.800 0.031 0.000 2.453 60 G HA2 0.188 4.151 3.960 0.005 0.000 0.313 60 G HA3 0.188 4.151 3.960 0.005 0.000 0.313 60 G C 1.489 176.388 174.900 -0.001 0.000 0.948 60 G CA 1.300 46.410 45.100 0.016 0.000 0.846 60 G HN 2.665 nan 8.290 nan 0.000 0.512 61 G N -0.857 107.941 108.800 -0.004 0.000 3.477 61 G HA2 0.128 4.091 3.960 0.005 0.000 0.669 61 G HA3 0.128 4.091 3.960 0.005 0.000 0.669 61 G C 0.356 175.209 174.900 -0.078 0.000 1.333 61 G CA 0.962 46.051 45.100 -0.018 0.000 1.233 61 G HN 1.942 nan 8.290 nan 0.000 0.586 62 E N -0.851 119.261 120.200 -0.147 0.000 2.722 62 E HA -0.267 4.086 4.350 0.005 0.000 0.265 62 E C 0.229 176.734 176.600 -0.158 0.000 1.081 62 E CA 1.968 58.285 56.400 -0.138 0.000 0.781 62 E CB -0.645 29.032 29.700 -0.039 0.000 1.372 62 E HN 0.975 nan 8.360 nan 0.000 0.423 63 E N -0.584 119.420 120.200 -0.327 0.000 2.383 63 E HA 0.516 4.869 4.350 0.005 0.000 0.275 63 E C -1.946 174.413 176.600 -0.403 0.000 0.918 63 E CA -0.680 55.605 56.400 -0.192 0.000 0.764 63 E CB 1.032 30.700 29.700 -0.053 0.000 1.252 63 E HN 0.209 nan 8.360 nan 0.000 0.449 64 Y N 1.206 121.526 120.300 0.033 0.000 2.326 64 Y HA 0.437 4.989 4.550 0.003 0.000 0.329 64 Y C 0.240 176.163 175.900 0.038 0.000 0.973 64 Y CA -0.893 57.231 58.100 0.039 0.000 1.162 64 Y CB 1.765 40.245 38.460 0.034 0.000 1.147 64 Y HN 0.503 nan 8.280 nan 0.000 0.456 65 S N 0.760 116.548 115.700 0.147 0.000 2.713 65 S HA 0.702 5.175 4.470 0.005 0.000 0.277 65 S C 1.307 175.974 174.600 0.111 0.000 1.168 65 S CA -0.234 58.030 58.200 0.107 0.000 0.994 65 S CB 1.440 64.681 63.200 0.069 0.000 1.054 65 S HN 0.766 nan 8.310 nan 0.000 0.555 66 A N 0.595 123.465 122.820 0.084 0.000 1.933 66 A HA -0.046 4.277 4.320 0.005 0.000 0.218 66 A C 2.147 179.793 177.584 0.103 0.000 1.175 66 A CA 1.657 53.742 52.037 0.080 0.000 0.628 66 A CB -0.919 18.115 19.000 0.057 0.000 0.814 66 A HN 0.909 nan 8.150 nan 0.000 0.444 67 M N -0.971 118.695 119.600 0.110 0.000 2.123 67 M HA -0.114 4.369 4.480 0.005 0.000 0.263 67 M C 2.354 178.789 176.300 0.225 0.000 1.069 67 M CA 1.948 57.350 55.300 0.169 0.000 1.133 67 M CB -0.237 32.429 32.600 0.111 0.000 1.356 67 M HN 0.455 nan 8.290 nan 0.000 0.415 68 R N 0.231 120.815 120.500 0.141 0.000 2.097 68 R HA -0.248 4.095 4.340 0.005 0.000 0.236 68 R C 1.889 178.310 176.300 0.203 0.000 1.135 68 R CA 2.543 58.730 56.100 0.144 0.000 0.934 68 R CB -0.600 29.761 30.300 0.102 0.000 0.846 68 R HN 0.437 nan 8.270 nan 0.000 0.431 69 D N -0.116 120.397 120.400 0.187 0.000 2.149 69 D HA -0.222 4.421 4.640 0.005 0.000 0.198 69 D C 1.892 178.286 176.300 0.156 0.000 0.990 69 D CA 1.296 55.403 54.000 0.178 0.000 0.839 69 D CB -0.092 40.794 40.800 0.144 0.000 0.948 69 D HN 0.347 nan 8.370 nan 0.000 0.460 70 Q N -1.178 118.712 119.800 0.149 0.000 2.020 70 Q HA -0.209 4.134 4.340 0.005 0.000 0.202 70 Q C 2.148 178.193 176.000 0.076 0.000 0.982 70 Q CA 1.353 57.210 55.803 0.090 0.000 0.838 70 Q CB -0.266 28.513 28.738 0.067 0.000 0.899 70 Q HN 0.456 nan 8.270 nan 0.000 0.423 71 Y N -0.406 119.924 120.300 0.050 0.000 2.181 71 Y HA -0.251 4.302 4.550 0.005 0.000 0.288 71 Y C 2.420 178.373 175.900 0.088 0.000 1.146 71 Y CA 1.266 59.389 58.100 0.038 0.000 1.164 71 Y CB -0.102 38.371 38.460 0.023 0.000 0.982 71 Y HN 0.226 nan 8.280 nan 0.000 0.515 72 M N 0.141 119.927 119.600 0.311 0.000 2.080 72 M HA -0.235 4.248 4.480 0.005 0.000 0.260 72 M C 1.993 178.464 176.300 0.285 0.000 1.068 72 M CA 1.837 57.343 55.300 0.344 0.000 1.109 72 M CB -0.285 32.476 32.600 0.269 0.000 1.342 72 M HN 0.044 nan 8.290 nan 0.000 0.405 73 R N -1.634 118.971 120.500 0.175 0.000 2.093 73 R HA -0.008 4.335 4.340 0.005 0.000 0.224 73 R C 1.806 178.159 176.300 0.088 0.000 1.101 73 R CA 1.733 57.904 56.100 0.118 0.000 0.979 73 R CB -0.471 29.874 30.300 0.074 0.000 0.877 73 R HN 0.569 nan 8.270 nan 0.000 0.441 74 T N -2.561 112.016 114.554 0.038 0.000 3.069 74 T HA 0.180 4.533 4.350 0.005 0.000 0.252 74 T C 0.959 175.626 174.700 -0.056 0.000 1.053 74 T CA -0.123 61.959 62.100 -0.031 0.000 0.964 74 T CB 0.524 69.325 68.868 -0.110 0.000 1.005 74 T HN 0.155 nan 8.240 nan 0.000 0.532 75 G N 0.907 109.696 108.800 -0.018 0.000 2.414 75 G HA2 0.247 4.210 3.960 0.005 0.000 0.236 75 G HA3 0.247 4.210 3.960 0.005 0.000 0.236 75 G C 0.337 175.143 174.900 -0.156 0.000 1.293 75 G CA -0.410 44.589 45.100 -0.168 0.000 0.869 75 G HN 0.496 nan 8.290 nan 0.000 0.556 76 E N 0.766 120.860 120.200 -0.176 0.000 2.364 76 E HA 0.223 4.576 4.350 0.005 0.000 0.196 76 E C 1.179 177.720 176.600 -0.099 0.000 0.990 76 E CA 0.465 56.819 56.400 -0.077 0.000 0.886 76 E CB 0.663 30.361 29.700 -0.003 0.000 0.866 76 E HN 0.596 nan 8.360 nan 0.000 0.493 77 G N 0.264 108.890 108.800 -0.290 0.000 2.673 77 G HA2 0.513 4.476 3.960 0.005 0.000 0.292 77 G HA3 0.513 4.476 3.960 0.005 0.000 0.292 77 G C -1.702 172.917 174.900 -0.467 0.000 1.450 77 G CA -0.795 44.201 45.100 -0.174 0.000 0.837 77 G HN -0.023 nan 8.290 nan 0.000 0.505 78 F N 0.258 120.222 119.950 0.024 0.000 2.529 78 F HA 0.519 5.049 4.527 0.004 0.000 0.320 78 F C 0.193 175.986 175.800 -0.011 0.000 1.118 78 F CA -0.828 57.184 58.000 0.020 0.000 0.915 78 F CB 2.458 41.470 39.000 0.020 0.000 1.161 78 F HN 0.100 nan 8.300 nan 0.000 0.445 79 L N 3.495 124.766 121.223 0.079 0.000 2.260 79 L HA 0.350 4.693 4.340 0.005 0.000 0.289 79 L C -0.877 176.015 176.870 0.037 0.000 1.057 79 L CA -0.434 54.394 54.840 -0.020 0.000 0.811 79 L CB 0.836 42.766 42.059 -0.216 0.000 1.184 79 L HN 0.698 nan 8.230 nan 0.000 0.429 80 C N 4.529 123.874 119.300 0.075 0.000 2.225 80 C HA 0.421 4.884 4.460 0.005 0.000 0.328 80 C C 0.493 175.541 174.990 0.098 0.000 1.187 80 C CA -0.776 58.288 59.018 0.077 0.000 1.665 80 C CB 0.400 28.227 27.740 0.146 0.000 2.253 80 C HN 0.430 nan 8.230 nan 0.000 0.497 81 V N 5.317 125.241 119.914 0.016 0.000 2.427 81 V HA 0.643 4.766 4.120 0.005 0.000 0.286 81 V C -0.111 176.065 176.094 0.136 0.000 1.034 81 V CA -0.327 61.982 62.300 0.015 0.000 0.893 81 V CB 0.955 32.736 31.823 -0.069 0.000 0.982 81 V HN 0.774 nan 8.190 nan 0.000 0.452 82 F N 2.202 122.207 119.950 0.092 0.000 2.654 82 F HA 0.993 5.523 4.527 0.004 0.000 0.334 82 F C -0.080 175.786 175.800 0.110 0.000 1.078 82 F CA -1.394 56.681 58.000 0.125 0.000 0.986 82 F CB 1.581 40.722 39.000 0.236 0.000 1.362 82 F HN 0.556 nan 8.300 nan 0.000 0.498 83 A N 1.589 124.504 122.820 0.158 0.000 2.317 83 A HA 0.562 4.885 4.320 0.005 0.000 0.327 83 A C 0.715 178.405 177.584 0.176 0.000 1.178 83 A CA -0.648 51.401 52.037 0.020 0.000 0.817 83 A CB 0.369 19.407 19.000 0.064 0.000 1.189 83 A HN 1.121 nan 8.150 nan 0.000 0.489 84 I N 0.292 120.883 120.570 0.034 0.000 3.083 84 I HA -0.066 4.106 4.170 0.005 0.000 0.273 84 I C 0.873 177.055 176.117 0.108 0.000 1.297 84 I CA 1.371 62.758 61.300 0.145 0.000 1.452 84 I CB -0.256 37.779 38.000 0.058 0.000 1.078 84 I HN 0.574 nan 8.210 nan 0.000 0.484 85 N N 0.958 119.711 118.700 0.088 0.000 2.328 85 N HA 0.060 4.803 4.740 0.005 0.000 0.247 85 N C -0.472 175.092 175.510 0.089 0.000 1.165 85 N CA -0.177 52.913 53.050 0.067 0.000 0.873 85 N CB -0.221 38.291 38.487 0.041 0.000 1.125 85 N HN 0.319 nan 8.380 nan 0.000 0.513 86 N N 0.304 119.089 118.700 0.141 0.000 2.675 86 N HA 0.167 4.910 4.740 0.005 0.000 0.254 86 N C -0.013 175.611 175.510 0.190 0.000 1.224 86 N CA -0.086 53.055 53.050 0.151 0.000 0.777 86 N CB 1.108 39.689 38.487 0.158 0.000 1.256 86 N HN -0.089 nan 8.380 nan 0.000 0.531 87 T N 1.402 116.036 114.554 0.133 0.000 2.665 87 T HA -0.179 4.174 4.350 0.005 0.000 0.268 87 T C 1.680 176.480 174.700 0.167 0.000 1.035 87 T CA 1.322 63.504 62.100 0.135 0.000 1.151 87 T CB 0.162 69.078 68.868 0.079 0.000 0.862 87 T HN 0.491 nan 8.240 nan 0.000 0.438 88 K N 1.032 121.510 120.400 0.129 0.000 2.032 88 K HA -0.175 4.148 4.320 0.005 0.000 0.209 88 K C 2.623 179.312 176.600 0.148 0.000 1.048 88 K CA 1.825 58.181 56.287 0.116 0.000 0.927 88 K CB -0.289 32.266 32.500 0.093 0.000 0.712 88 K HN 0.455 nan 8.250 nan 0.000 0.441 89 S N 0.072 115.888 115.700 0.194 0.000 2.383 89 S HA -0.201 4.272 4.470 0.005 0.000 0.229 89 S C 1.903 176.669 174.600 0.277 0.000 1.030 89 S CA 1.123 59.472 58.200 0.249 0.000 1.002 89 S CB -0.668 62.697 63.200 0.275 0.000 0.829 89 S HN 0.449 nan 8.310 nan 0.000 0.467 90 F N 2.604 122.579 119.950 0.043 0.000 2.146 90 F HA 0.092 4.622 4.527 0.005 0.000 0.298 90 F C 2.252 177.955 175.800 -0.162 0.000 1.096 90 F CA 1.633 59.451 58.000 -0.304 0.000 1.275 90 F CB -0.492 38.175 39.000 -0.555 0.000 1.008 90 F HN 0.221 nan 8.300 nan 0.000 0.480 91 E N -0.143 120.012 120.200 -0.075 0.000 2.153 91 E HA -0.222 4.131 4.350 0.005 0.000 0.194 91 E C 1.647 178.205 176.600 -0.070 0.000 0.988 91 E CA 1.319 57.640 56.400 -0.131 0.000 0.811 91 E CB -0.251 29.447 29.700 -0.004 0.000 0.746 91 E HN 0.409 nan 8.360 nan 0.000 0.466 92 D N 0.525 120.945 120.400 0.034 0.000 2.264 92 D HA -0.114 4.529 4.640 0.005 0.000 0.208 92 D C 1.760 178.165 176.300 0.175 0.000 0.966 92 D CA 0.447 54.511 54.000 0.107 0.000 0.864 92 D CB -0.026 40.922 40.800 0.246 0.000 0.933 92 D HN 0.133 nan 8.370 nan 0.000 0.499 93 I N 0.743 121.395 120.570 0.137 0.000 2.194 93 I HA -0.307 3.866 4.170 0.005 0.000 0.246 93 I C 2.275 178.504 176.117 0.187 0.000 1.093 93 I CA 1.314 62.740 61.300 0.211 0.000 1.355 93 I CB -1.119 36.908 38.000 0.046 0.000 1.046 93 I HN 0.165 nan 8.210 nan 0.000 0.413 94 H N 1.655 120.731 119.070 0.011 0.000 2.357 94 H HA -0.267 4.292 4.556 0.005 0.000 0.296 94 H C 2.346 177.633 175.328 -0.069 0.000 1.108 94 H CA 2.594 58.645 56.048 0.004 0.000 1.273 94 H CB -0.188 29.558 29.762 -0.028 0.000 1.367 94 H HN 0.569 nan 8.280 nan 0.000 0.498 95 Q N -1.170 118.515 119.800 -0.192 0.000 2.079 95 Q HA -0.195 4.148 4.340 0.005 0.000 0.200 95 Q C 1.653 177.421 176.000 -0.387 0.000 0.974 95 Q CA 1.594 57.182 55.803 -0.359 0.000 0.840 95 Q CB -0.538 27.964 28.738 -0.393 0.000 0.898 95 Q HN 0.561 nan 8.270 nan 0.000 0.430 96 Y N 0.947 121.180 120.300 -0.112 0.000 2.200 96 Y HA -0.105 4.447 4.550 0.004 0.000 0.290 96 Y C 2.707 178.493 175.900 -0.189 0.000 1.137 96 Y CA 1.514 59.549 58.100 -0.109 0.000 1.163 96 Y CB -0.313 38.123 38.460 -0.040 0.000 0.988 96 Y HN 0.144 nan 8.280 nan 0.000 0.518 97 R N 0.609 121.058 120.500 -0.086 0.000 2.073 97 R HA -0.164 4.179 4.340 0.005 0.000 0.234 97 R C 2.030 178.146 176.300 -0.307 0.000 1.134 97 R CA 1.756 57.693 56.100 -0.271 0.000 0.952 97 R CB -0.146 29.861 30.300 -0.488 0.000 0.850 97 R HN 0.163 nan 8.270 nan 0.000 0.433 98 E N 0.637 120.633 120.200 -0.341 0.000 2.085 98 E HA -0.284 4.069 4.350 0.005 0.000 0.194 98 E C 1.864 178.334 176.600 -0.217 0.000 0.994 98 E CA 1.464 57.681 56.400 -0.305 0.000 0.801 98 E CB -0.282 29.191 29.700 -0.379 0.000 0.743 98 E HN 0.573 nan 8.360 nan 0.000 0.453 99 Q N 0.445 120.125 119.800 -0.200 0.000 2.061 99 Q HA -0.170 4.173 4.340 0.005 0.000 0.204 99 Q C 2.338 178.244 176.000 -0.156 0.000 0.984 99 Q CA 1.409 57.130 55.803 -0.136 0.000 0.846 99 Q CB -0.153 28.522 28.738 -0.104 0.000 0.902 99 Q HN 0.256 nan 8.270 nan 0.000 0.421 100 I N 0.581 121.003 120.570 -0.245 0.000 2.179 100 I HA -0.297 3.876 4.170 0.005 0.000 0.242 100 I C 2.404 178.355 176.117 -0.276 0.000 1.088 100 I CA 1.336 62.397 61.300 -0.398 0.000 1.357 100 I CB -0.219 37.368 38.000 -0.689 0.000 1.051 100 I HN 0.168 nan 8.210 nan 0.000 0.409 101 K N 0.215 120.481 120.400 -0.224 0.000 2.063 101 K HA -0.228 4.095 4.320 0.005 0.000 0.208 101 K C 2.291 178.831 176.600 -0.100 0.000 1.048 101 K CA 1.287 57.484 56.287 -0.150 0.000 0.928 101 K CB -0.257 32.154 32.500 -0.149 0.000 0.713 101 K HN 0.261 nan 8.250 nan 0.000 0.442 102 R N 1.080 121.521 120.500 -0.099 0.000 2.070 102 R HA -0.130 4.213 4.340 0.005 0.000 0.233 102 R C 2.190 178.466 176.300 -0.041 0.000 1.137 102 R CA 1.466 57.529 56.100 -0.062 0.000 0.945 102 R CB -0.303 29.962 30.300 -0.058 0.000 0.845 102 R HN -0.017 nan 8.270 nan 0.000 0.430 103 V N 1.754 121.644 119.914 -0.042 0.000 2.332 103 V HA -0.242 3.881 4.120 0.005 0.000 0.248 103 V C 2.067 178.162 176.094 0.002 0.000 1.055 103 V CA 1.800 64.096 62.300 -0.006 0.000 1.038 103 V CB -0.364 31.468 31.823 0.014 0.000 0.651 103 V HN 0.286 nan 8.190 nan 0.000 0.450 104 K N -0.588 119.799 120.400 -0.021 0.000 2.426 104 K HA 0.049 4.372 4.320 0.005 0.000 0.193 104 K C 0.690 177.295 176.600 0.008 0.000 1.028 104 K CA 0.366 56.657 56.287 0.007 0.000 1.047 104 K CB -0.516 31.983 32.500 -0.001 0.000 0.821 104 K HN 0.538 nan 8.250 nan 0.000 0.513 105 D N 1.125 121.520 120.400 -0.008 0.000 2.692 105 D HA -0.177 4.466 4.640 0.005 0.000 0.233 105 D C -1.162 175.140 176.300 0.003 0.000 1.172 105 D CA 0.713 54.710 54.000 -0.005 0.000 0.636 105 D CB -0.874 39.928 40.800 0.003 0.000 1.028 105 D HN 0.108 nan 8.370 nan 0.000 0.419 106 S N -0.400 115.296 115.700 -0.006 0.000 2.542 106 S HA 0.365 4.838 4.470 0.005 0.000 0.276 106 S C -0.172 174.423 174.600 -0.010 0.000 1.148 106 S CA -0.136 58.071 58.200 0.011 0.000 0.886 106 S CB 1.141 64.369 63.200 0.046 0.000 1.109 106 S HN 0.159 nan 8.310 nan 0.000 0.458 107 D N 1.578 121.980 120.400 0.004 0.000 2.339 107 D HA 0.147 4.790 4.640 0.005 0.000 0.217 107 D C 0.021 176.335 176.300 0.023 0.000 1.050 107 D CA 0.076 54.071 54.000 -0.008 0.000 0.856 107 D CB 0.070 40.870 40.800 0.000 0.000 0.922 107 D HN 0.379 nan 8.370 nan 0.000 0.518 108 D N 0.666 121.104 120.400 0.064 0.000 2.483 108 D HA 0.248 4.891 4.640 0.005 0.000 0.281 108 D C -1.268 175.129 176.300 0.162 0.000 1.174 108 D CA -0.611 53.466 54.000 0.130 0.000 0.938 108 D CB 0.633 41.529 40.800 0.160 0.000 1.002 108 D HN -0.195 nan 8.370 nan 0.000 0.501 109 V N 3.576 123.529 119.914 0.065 0.000 2.540 109 V HA 0.488 4.611 4.120 0.005 0.000 0.302 109 V C -2.085 174.028 176.094 0.032 0.000 1.035 109 V CA -1.965 60.336 62.300 0.001 0.000 0.873 109 V CB 1.929 33.748 31.823 -0.007 0.000 0.992 109 V HN 0.339 nan 8.190 nan 0.000 0.428 110 P HA 0.306 nan 4.420 nan 0.000 0.263 110 P C -0.632 176.757 177.300 0.149 0.000 1.195 110 P CA 0.283 63.415 63.100 0.054 0.000 0.762 110 P CB 0.290 31.989 31.700 -0.002 0.000 0.799 111 M N 3.024 122.703 119.600 0.132 0.000 2.414 111 M HA 0.431 4.914 4.480 0.005 0.000 0.287 111 M C -2.024 174.352 176.300 0.126 0.000 1.181 111 M CA -0.731 54.662 55.300 0.155 0.000 0.933 111 M CB 2.044 34.723 32.600 0.132 0.000 1.732 111 M HN -0.075 nan 8.290 nan 0.000 0.486 112 V N 3.972 123.954 119.914 0.112 0.000 2.638 112 V HA 0.490 4.613 4.120 0.005 0.000 0.306 112 V C -1.080 175.096 176.094 0.137 0.000 1.052 112 V CA -0.826 61.533 62.300 0.098 0.000 0.885 112 V CB 1.913 33.747 31.823 0.017 0.000 0.999 112 V HN 0.778 nan 8.190 nan 0.000 0.424 113 L N 6.366 127.726 121.223 0.227 0.000 2.313 113 L HA 0.547 4.890 4.340 0.005 0.000 0.282 113 L C -0.376 176.680 176.870 0.310 0.000 1.092 113 L CA 0.482 55.531 54.840 0.348 0.000 0.831 113 L CB 1.181 43.530 42.059 0.483 0.000 1.159 113 L HN 0.468 nan 8.230 nan 0.000 0.442 114 V N 5.000 125.026 119.914 0.188 0.000 2.384 114 V HA 0.573 4.696 4.120 0.005 0.000 0.287 114 V C 0.638 176.574 176.094 -0.264 0.000 1.020 114 V CA -0.447 61.817 62.300 -0.060 0.000 0.850 114 V CB 1.300 33.026 31.823 -0.161 0.000 0.987 114 V HN 0.892 nan 8.190 nan 0.000 0.436 115 G N 3.252 111.828 108.800 -0.373 0.000 2.504 115 G HA2 0.389 4.352 3.960 0.005 0.000 0.326 115 G HA3 0.389 4.352 3.960 0.005 0.000 0.326 115 G C -0.348 174.258 174.900 -0.489 0.000 1.073 115 G CA -0.321 44.271 45.100 -0.846 0.000 1.030 115 G HN 0.620 nan 8.290 nan 0.000 0.448 116 N N 1.233 119.656 118.700 -0.463 0.000 2.458 116 N HA 0.324 5.067 4.740 0.005 0.000 0.271 116 N C 0.642 176.049 175.510 -0.172 0.000 1.210 116 N CA -0.564 52.336 53.050 -0.249 0.000 0.978 116 N CB 0.557 38.936 38.487 -0.181 0.000 1.206 116 N HN 0.482 nan 8.380 nan 0.000 0.536 117 K N -0.566 119.761 120.400 -0.122 0.000 3.192 117 K HA -0.176 4.147 4.320 0.005 0.000 0.278 117 K C 0.706 177.252 176.600 -0.091 0.000 1.164 117 K CA 0.765 56.997 56.287 -0.091 0.000 0.816 117 K CB -2.718 29.756 32.500 -0.043 0.000 1.256 117 K HN 0.687 nan 8.250 nan 0.000 0.497 118 C N -0.662 118.572 119.300 -0.109 0.000 2.511 118 C HA -0.019 4.444 4.460 0.005 0.000 0.277 118 C C 1.960 176.901 174.990 -0.081 0.000 1.451 118 C CA 0.575 59.541 59.018 -0.087 0.000 1.735 118 C CB -0.589 27.093 27.740 -0.097 0.000 1.704 118 C HN 0.586 nan 8.230 nan 0.000 0.571 119 D N 0.997 121.338 120.400 -0.099 0.000 2.323 119 D HA -0.008 4.635 4.640 0.005 0.000 0.209 119 D C 0.724 176.982 176.300 -0.070 0.000 0.973 119 D CA 0.299 54.241 54.000 -0.096 0.000 0.874 119 D CB -0.172 40.545 40.800 -0.139 0.000 0.930 119 D HN 0.535 nan 8.370 nan 0.000 0.521 120 L N 1.193 122.382 121.223 -0.057 0.000 2.371 120 L HA 0.404 4.747 4.340 0.005 0.000 0.272 120 L C 0.818 177.674 176.870 -0.023 0.000 1.124 120 L CA -0.820 53.999 54.840 -0.034 0.000 0.816 120 L CB 1.352 43.399 42.059 -0.020 0.000 1.129 120 L HN -0.034 nan 8.230 nan 0.000 0.448 121 A N 3.092 125.902 122.820 -0.016 0.000 2.366 121 A HA 0.561 4.884 4.320 0.005 0.000 0.249 121 A C 0.824 178.404 177.584 -0.006 0.000 1.084 121 A CA 0.201 52.230 52.037 -0.012 0.000 0.794 121 A CB 0.319 19.313 19.000 -0.010 0.000 1.034 121 A HN 1.295 nan 8.150 nan 0.000 0.491 122 A N 1.243 124.060 122.820 -0.006 0.000 2.251 122 A HA -0.126 4.197 4.320 0.005 0.000 0.283 122 A C 0.687 178.271 177.584 -0.000 0.000 1.415 122 A CA 1.035 53.070 52.037 -0.004 0.000 0.742 122 A CB -1.809 17.190 19.000 -0.001 0.000 1.151 122 A HN 1.464 nan 8.150 nan 0.000 0.354 123 R N 0.069 120.568 120.500 -0.001 0.000 2.678 123 R HA 0.197 4.540 4.340 0.005 0.000 0.264 123 R C 0.957 177.255 176.300 -0.003 0.000 0.995 123 R CA 0.750 56.853 56.100 0.004 0.000 1.098 123 R CB -0.342 29.960 30.300 0.003 0.000 0.949 123 R HN 0.998 nan 8.270 nan 0.000 0.422 124 T N -2.184 112.372 114.554 0.002 0.000 3.040 124 T HA 0.173 4.526 4.350 0.005 0.000 0.250 124 T C 0.479 175.145 174.700 -0.056 0.000 1.058 124 T CA -0.384 61.709 62.100 -0.012 0.000 0.988 124 T CB 0.474 69.347 68.868 0.010 0.000 0.993 124 T HN 0.308 nan 8.240 nan 0.000 0.519 125 V N 2.645 122.514 119.914 -0.074 0.000 2.407 125 V HA 0.435 4.558 4.120 0.005 0.000 0.291 125 V C -0.483 175.511 176.094 -0.166 0.000 1.018 125 V CA -1.104 61.061 62.300 -0.225 0.000 0.842 125 V CB 1.702 33.334 31.823 -0.319 0.000 0.996 125 V HN 0.263 nan 8.190 nan 0.000 0.426 126 E N 1.869 121.948 120.200 -0.201 0.000 2.366 126 E HA 0.185 4.538 4.350 0.005 0.000 0.266 126 E C 1.290 177.818 176.600 -0.120 0.000 1.051 126 E CA 0.033 56.362 56.400 -0.118 0.000 0.884 126 E CB 1.600 31.241 29.700 -0.097 0.000 1.006 126 E HN 0.617 nan 8.360 nan 0.000 0.417 127 S N 2.502 118.195 115.700 -0.011 0.000 2.365 127 S HA -0.234 4.239 4.470 0.005 0.000 0.225 127 S C 1.785 176.351 174.600 -0.057 0.000 1.039 127 S CA 1.869 60.113 58.200 0.074 0.000 1.033 127 S CB 0.011 63.302 63.200 0.151 0.000 0.887 127 S HN 0.542 nan 8.310 nan 0.000 0.447 128 R N 0.860 121.326 120.500 -0.056 0.000 2.120 128 R HA -0.043 4.300 4.340 0.005 0.000 0.234 128 R C 2.055 178.282 176.300 -0.122 0.000 1.123 128 R CA 1.826 57.885 56.100 -0.068 0.000 0.975 128 R CB -1.092 29.183 30.300 -0.040 0.000 0.866 128 R HN 0.577 nan 8.270 nan 0.000 0.446 129 Q N 0.386 120.083 119.800 -0.172 0.000 2.061 129 Q HA -0.106 4.237 4.340 0.005 0.000 0.204 129 Q C 2.258 178.144 176.000 -0.191 0.000 0.984 129 Q CA 2.394 58.080 55.803 -0.196 0.000 0.846 129 Q CB -0.190 28.332 28.738 -0.360 0.000 0.902 129 Q HN 0.573 nan 8.270 nan 0.000 0.421 130 A N 0.604 123.178 122.820 -0.411 0.000 1.929 130 A HA -0.217 4.106 4.320 0.005 0.000 0.216 130 A C 1.925 179.196 177.584 -0.523 0.000 1.176 130 A CA 1.250 52.995 52.037 -0.487 0.000 0.628 130 A CB -0.421 17.985 19.000 -0.990 0.000 0.816 130 A HN 0.357 nan 8.150 nan 0.000 0.444 131 Q N -0.283 119.250 119.800 -0.445 0.000 2.112 131 Q HA -0.226 4.117 4.340 0.005 0.000 0.206 131 Q C 1.421 177.363 176.000 -0.098 0.000 0.987 131 Q CA 1.664 57.379 55.803 -0.147 0.000 0.858 131 Q CB -0.276 28.453 28.738 -0.016 0.000 0.905 131 Q HN 0.582 nan 8.270 nan 0.000 0.420 132 D N 0.293 120.627 120.400 -0.109 0.000 2.144 132 D HA -0.116 4.527 4.640 0.005 0.000 0.200 132 D C 1.730 177.941 176.300 -0.149 0.000 0.978 132 D CA 0.566 54.510 54.000 -0.093 0.000 0.833 132 D CB -0.106 40.650 40.800 -0.074 0.000 0.961 132 D HN 0.076 nan 8.370 nan 0.000 0.470 133 L N 0.882 121.993 121.223 -0.186 0.000 2.005 133 L HA -0.031 4.312 4.340 0.005 0.000 0.207 133 L C 2.118 178.685 176.870 -0.504 0.000 1.072 133 L CA 1.723 56.330 54.840 -0.389 0.000 0.744 133 L CB -0.844 40.993 42.059 -0.370 0.000 0.895 133 L HN -0.016 nan 8.230 nan 0.000 0.433 134 A N -0.465 122.219 122.820 -0.226 0.000 1.940 134 A HA -0.271 4.052 4.320 0.005 0.000 0.219 134 A C 2.529 180.108 177.584 -0.009 0.000 1.176 134 A CA 1.902 53.916 52.037 -0.039 0.000 0.631 134 A CB -0.695 18.383 19.000 0.130 0.000 0.814 134 A HN 0.521 nan 8.150 nan 0.000 0.446 135 R N 0.368 120.845 120.500 -0.038 0.000 2.096 135 R HA -0.137 4.206 4.340 0.005 0.000 0.235 135 R C 2.389 178.685 176.300 -0.008 0.000 1.127 135 R CA 1.989 58.088 56.100 -0.002 0.000 0.968 135 R CB -0.328 29.966 30.300 -0.009 0.000 0.861 135 R HN 0.635 nan 8.270 nan 0.000 0.440 136 S N -0.648 114.998 115.700 -0.091 0.000 2.423 136 S HA -0.126 4.347 4.470 0.005 0.000 0.231 136 S C 1.426 176.094 174.600 0.113 0.000 1.014 136 S CA 0.636 58.805 58.200 -0.052 0.000 0.965 136 S CB -0.282 62.829 63.200 -0.149 0.000 0.785 136 S HN 0.404 nan 8.310 nan 0.000 0.495 137 Y N 1.863 122.182 120.300 0.031 0.000 2.523 137 Y HA 0.379 4.932 4.550 0.005 0.000 0.279 137 Y C 2.042 177.970 175.900 0.047 0.000 1.139 137 Y CA -0.910 57.213 58.100 0.039 0.000 1.296 137 Y CB -0.950 37.537 38.460 0.045 0.000 1.045 137 Y HN 0.426 nan 8.280 nan 0.000 0.538 138 G N 1.545 110.461 108.800 0.193 0.000 2.198 138 G HA2 -0.266 3.697 3.960 0.005 0.000 0.257 138 G HA3 -0.266 3.697 3.960 0.005 0.000 0.257 138 G C 0.144 175.131 174.900 0.146 0.000 1.042 138 G CA 0.540 45.722 45.100 0.137 0.000 0.791 138 G HN 0.498 nan 8.290 nan 0.000 0.502 139 I N -3.571 117.102 120.570 0.172 0.000 2.934 139 I HA 0.839 5.012 4.170 0.005 0.000 0.306 139 I C -2.567 173.646 176.117 0.160 0.000 1.110 139 I CA -3.371 58.030 61.300 0.168 0.000 1.019 139 I CB 1.987 40.111 38.000 0.205 0.000 1.227 139 I HN -0.123 nan 8.210 nan 0.000 0.434 140 P HA 0.154 nan 4.420 nan 0.000 0.272 140 P C -1.723 175.707 177.300 0.216 0.000 1.223 140 P CA 0.262 63.448 63.100 0.142 0.000 0.784 140 P CB 0.193 31.947 31.700 0.089 0.000 0.923 141 Y N 2.525 122.867 120.300 0.071 0.000 2.364 141 Y HA 0.648 5.201 4.550 0.005 0.000 0.340 141 Y C -1.096 174.831 175.900 0.045 0.000 0.975 141 Y CA -0.945 57.205 58.100 0.084 0.000 1.089 141 Y CB 0.878 39.402 38.460 0.107 0.000 1.192 141 Y HN 0.206 nan 8.280 nan 0.000 0.454 142 I N 5.835 126.050 120.570 -0.592 0.000 2.569 142 I HA 0.298 4.471 4.170 0.005 0.000 0.290 142 I C -0.857 174.822 176.117 -0.731 0.000 1.088 142 I CA -0.855 60.109 61.300 -0.560 0.000 1.047 142 I CB 2.205 40.048 38.000 -0.262 0.000 1.237 142 I HN 0.566 nan 8.210 nan 0.000 0.421 143 E N 4.075 123.903 120.200 -0.620 0.000 2.266 143 E HA 0.503 4.856 4.350 0.005 0.000 0.277 143 E C -0.582 175.856 176.600 -0.270 0.000 1.018 143 E CA -0.382 55.766 56.400 -0.419 0.000 0.840 143 E CB 2.047 31.582 29.700 -0.275 0.000 1.082 143 E HN 0.661 nan 8.360 nan 0.000 0.395 144 T N -1.248 113.167 114.554 -0.232 0.000 2.883 144 T HA 0.504 4.857 4.350 0.005 0.000 0.296 144 T C -0.605 174.001 174.700 -0.158 0.000 1.117 144 T CA -0.931 61.060 62.100 -0.180 0.000 1.006 144 T CB 1.820 70.584 68.868 -0.172 0.000 1.191 144 T HN 0.226 nan 8.240 nan 0.000 0.508 145 S N -0.147 115.467 115.700 -0.144 0.000 2.707 145 S HA 0.598 5.071 4.470 0.005 0.000 0.303 145 S C 1.172 175.679 174.600 -0.156 0.000 1.132 145 S CA -0.180 57.925 58.200 -0.159 0.000 1.046 145 S CB 0.747 63.840 63.200 -0.178 0.000 1.004 145 S HN 1.179 nan 8.310 nan 0.000 0.483 146 A N 4.898 127.644 122.820 -0.123 0.000 2.070 146 A HA -0.028 4.295 4.320 0.005 0.000 0.220 146 A C 1.990 179.444 177.584 -0.216 0.000 1.159 146 A CA 1.537 53.542 52.037 -0.054 0.000 0.656 146 A CB -0.362 18.707 19.000 0.115 0.000 0.800 146 A HN 0.824 nan 8.150 nan 0.000 0.453 147 K N -0.448 119.564 120.400 -0.646 0.000 2.031 147 K HA -0.114 4.209 4.320 0.005 0.000 0.205 147 K C 1.979 178.299 176.600 -0.467 0.000 1.049 147 K CA 1.823 57.432 56.287 -1.129 0.000 0.939 147 K CB -0.175 31.588 32.500 -1.228 0.000 0.717 147 K HN 0.572 nan 8.250 nan 0.000 0.438 148 T N -2.735 111.638 114.554 -0.302 0.000 3.044 148 T HA 0.165 4.518 4.350 0.005 0.000 0.250 148 T C 0.974 175.598 174.700 -0.126 0.000 1.081 148 T CA 0.223 62.217 62.100 -0.177 0.000 1.040 148 T CB 0.220 69.000 68.868 -0.147 0.000 0.962 148 T HN 0.425 nan 8.240 nan 0.000 0.506 149 R N -0.135 120.287 120.500 -0.130 0.000 3.653 149 R HA -0.175 4.168 4.340 0.005 0.000 0.485 149 R C 0.127 176.368 176.300 -0.099 0.000 0.840 149 R CA 0.875 56.917 56.100 -0.097 0.000 1.409 149 R CB -1.890 28.364 30.300 -0.076 0.000 2.089 149 R HN 0.699 nan 8.270 nan 0.000 0.482 150 Q N 0.016 119.752 119.800 -0.107 0.000 2.269 150 Q HA 0.156 4.499 4.340 0.005 0.000 0.300 150 Q C 1.215 177.147 176.000 -0.113 0.000 1.070 150 Q CA 1.776 57.517 55.803 -0.103 0.000 0.957 150 Q CB 0.282 28.957 28.738 -0.104 0.000 1.131 150 Q HN 0.441 nan 8.270 nan 0.000 0.377 151 G N 2.270 111.003 108.800 -0.112 0.000 2.245 151 G HA2 -0.335 3.628 3.960 0.005 0.000 0.264 151 G HA3 -0.335 3.628 3.960 0.005 0.000 0.264 151 G C 0.654 175.482 174.900 -0.121 0.000 0.985 151 G CA 0.395 45.419 45.100 -0.126 0.000 0.625 151 G HN 0.568 nan 8.290 nan 0.000 0.536 152 V N 0.532 120.389 119.914 -0.096 0.000 2.237 152 V HA -0.161 3.962 4.120 0.005 0.000 0.245 152 V C 2.560 178.647 176.094 -0.013 0.000 1.046 152 V CA 2.892 65.177 62.300 -0.025 0.000 1.007 152 V CB -0.627 31.193 31.823 -0.005 0.000 0.638 152 V HN 0.594 nan 8.190 nan 0.000 0.445 153 E N -0.253 119.833 120.200 -0.190 0.000 2.058 153 E HA -0.295 4.058 4.350 0.005 0.000 0.194 153 E C 2.081 178.410 176.600 -0.452 0.000 0.997 153 E CA 1.536 57.621 56.400 -0.525 0.000 0.801 153 E CB -0.264 29.046 29.700 -0.650 0.000 0.746 153 E HN 0.553 nan 8.360 nan 0.000 0.450 154 D N 0.182 120.444 120.400 -0.229 0.000 2.116 154 D HA -0.173 4.470 4.640 0.005 0.000 0.193 154 D C 1.860 178.114 176.300 -0.077 0.000 0.998 154 D CA 1.533 55.465 54.000 -0.113 0.000 0.836 154 D CB -0.123 40.618 40.800 -0.098 0.000 0.951 154 D HN 0.166 nan 8.370 nan 0.000 0.449 155 A N -0.602 122.149 122.820 -0.115 0.000 1.877 155 A HA -0.126 4.197 4.320 0.005 0.000 0.216 155 A C 2.282 179.779 177.584 -0.144 0.000 1.186 155 A CA 1.158 53.093 52.037 -0.170 0.000 0.620 155 A CB -1.096 17.729 19.000 -0.292 0.000 0.822 155 A HN 0.277 nan 8.150 nan 0.000 0.443 156 F N -1.746 118.168 119.950 -0.060 0.000 2.163 156 F HA -0.095 4.435 4.527 0.004 0.000 0.297 156 F C 2.261 178.154 175.800 0.155 0.000 1.094 156 F CA 1.195 59.210 58.000 0.025 0.000 1.290 156 F CB -0.441 38.570 39.000 0.018 0.000 1.017 156 F HN 0.243 nan 8.300 nan 0.000 0.483 157 Y N 0.077 120.442 120.300 0.107 0.000 2.263 157 Y HA -0.125 4.428 4.550 0.005 0.000 0.292 157 Y C 2.650 178.530 175.900 -0.033 0.000 1.130 157 Y CA 0.979 59.084 58.100 0.009 0.000 1.179 157 Y CB -1.782 36.679 38.460 0.002 0.000 0.998 157 Y HN -0.004 nan 8.280 nan 0.000 0.532 158 T N 0.871 115.507 114.554 0.137 0.000 2.746 158 T HA -0.176 4.177 4.350 0.005 0.000 0.267 158 T C 2.082 176.800 174.700 0.029 0.000 1.039 158 T CA 1.299 63.431 62.100 0.055 0.000 1.142 158 T CB -0.655 68.227 68.868 0.023 0.000 0.866 158 T HN 0.171 nan 8.240 nan 0.000 0.444 159 L N 1.421 122.658 121.223 0.024 0.000 2.083 159 L HA -0.030 4.312 4.340 0.005 0.000 0.209 159 L C 2.388 179.246 176.870 -0.019 0.000 1.083 159 L CA 1.408 56.255 54.840 0.011 0.000 0.752 159 L CB -0.750 41.307 42.059 -0.003 0.000 0.899 159 L HN 0.073 nan 8.230 nan 0.000 0.433 160 V N -0.050 119.823 119.914 -0.069 0.000 2.295 160 V HA -0.302 3.821 4.120 0.005 0.000 0.246 160 V C 2.706 178.656 176.094 -0.239 0.000 1.049 160 V CA 2.190 64.310 62.300 -0.300 0.000 1.024 160 V CB -0.676 30.860 31.823 -0.478 0.000 0.648 160 V HN 0.463 nan 8.190 nan 0.000 0.447 161 R N -0.473 119.958 120.500 -0.115 0.000 2.148 161 R HA -0.112 4.231 4.340 0.005 0.000 0.227 161 R C 2.304 178.610 176.300 0.010 0.000 1.103 161 R CA 0.949 57.021 56.100 -0.047 0.000 0.983 161 R CB -0.201 30.091 30.300 -0.014 0.000 0.874 161 R HN 0.524 nan 8.270 nan 0.000 0.451 162 E N 0.896 121.110 120.200 0.023 0.000 2.047 162 E HA -0.145 4.208 4.350 0.005 0.000 0.191 162 E C 2.039 178.695 176.600 0.094 0.000 0.987 162 E CA 1.051 57.489 56.400 0.063 0.000 0.799 162 E CB -0.140 29.599 29.700 0.065 0.000 0.752 162 E HN 0.360 nan 8.360 nan 0.000 0.449 163 I N 0.757 121.372 120.570 0.074 0.000 2.335 163 I HA -0.283 3.890 4.170 0.005 0.000 0.251 163 I C 2.492 178.722 176.117 0.189 0.000 1.129 163 I CA 1.137 62.514 61.300 0.128 0.000 1.402 163 I CB -0.214 37.883 38.000 0.161 0.000 1.069 163 I HN -0.003 nan 8.210 nan 0.000 0.424 164 R N 0.238 120.823 120.500 0.141 0.000 2.115 164 R HA -0.112 4.231 4.340 0.005 0.000 0.226 164 R C 2.215 178.587 176.300 0.120 0.000 1.100 164 R CA 0.898 57.084 56.100 0.144 0.000 0.980 164 R CB -0.186 30.168 30.300 0.091 0.000 0.875 164 R HN 0.446 nan 8.270 nan 0.000 0.445 165 Q N -0.588 119.278 119.800 0.110 0.000 2.364 165 Q HA -0.105 4.238 4.340 0.005 0.000 0.207 165 Q C 0.421 176.489 176.000 0.113 0.000 0.970 165 Q CA 0.677 56.538 55.803 0.096 0.000 0.888 165 Q CB -0.027 28.764 28.738 0.089 0.000 0.951 165 Q HN 0.344 nan 8.270 nan 0.000 0.469 166 H N 0.000 119.107 119.070 0.062 0.000 2.539 166 H HA 0.000 4.559 4.556 0.005 0.000 0.296 166 H CA 0.000 56.085 56.048 0.061 0.000 1.023 166 H CB 0.000 29.806 29.762 0.074 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496