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 1bkd_1_R DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ 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 0.000 176.225 176.300 -0.126 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.074 0.000 1.302 2 T N 1.377 115.823 114.554 -0.180 0.000 2.884 2 T HA 0.287 4.637 4.350 0.000 0.000 0.298 2 T C -0.606 173.837 174.700 -0.429 0.000 0.998 2 T CA -0.123 61.785 62.100 -0.320 0.000 1.124 2 T CB 0.723 69.335 68.868 -0.426 0.000 0.931 2 T HN 0.592 nan 8.240 nan 0.000 0.531 3 E N 2.119 122.075 120.200 -0.407 0.000 2.145 3 E HA 0.298 4.648 4.350 0.000 0.000 0.270 3 E C -1.416 174.980 176.600 -0.340 0.000 0.906 3 E CA -0.721 55.498 56.400 -0.302 0.000 0.761 3 E CB 0.635 30.250 29.700 -0.140 0.000 1.116 3 E HN 0.543 nan 8.360 nan 0.000 0.408 4 Y N 3.037 123.330 120.300 -0.013 0.000 2.335 4 Y HA 0.286 4.836 4.550 0.000 0.000 0.339 4 Y C 0.082 175.970 175.900 -0.020 0.000 0.987 4 Y CA -0.833 57.257 58.100 -0.017 0.000 1.140 4 Y CB 1.317 39.772 38.460 -0.008 0.000 1.173 4 Y HN 0.249 nan 8.280 nan 0.000 0.486 5 K N 5.455 125.919 120.400 0.107 0.000 2.263 5 K HA 0.407 4.727 4.320 0.000 0.000 0.282 5 K C -0.942 175.626 176.600 -0.052 0.000 1.089 5 K CA -0.163 56.139 56.287 0.025 0.000 0.907 5 K CB 0.507 33.003 32.500 -0.006 0.000 1.148 5 K HN 0.584 nan 8.250 nan 0.000 0.470 6 L N 3.063 124.271 121.223 -0.024 0.000 2.322 6 L HA 0.531 4.871 4.340 0.000 0.000 0.279 6 L C -0.242 176.553 176.870 -0.125 0.000 1.036 6 L CA -1.223 53.566 54.840 -0.085 0.000 0.807 6 L CB 1.560 43.664 42.059 0.076 0.000 1.226 6 L HN 0.189 nan 8.230 nan 0.000 0.433 7 V N 3.094 122.850 119.914 -0.264 0.000 2.588 7 V HA 0.413 4.534 4.120 0.000 0.000 0.304 7 V C -0.153 175.921 176.094 -0.033 0.000 1.042 7 V CA -0.667 61.539 62.300 -0.157 0.000 0.877 7 V CB 2.507 34.211 31.823 -0.198 0.000 0.996 7 V HN 0.427 nan 8.190 nan 0.000 0.425 8 V N 5.367 125.281 119.914 -0.000 0.000 2.427 8 V HA 0.680 4.800 4.120 0.000 0.000 0.286 8 V C -0.152 175.923 176.094 -0.033 0.000 1.034 8 V CA -0.456 61.840 62.300 -0.007 0.000 0.893 8 V CB 1.744 33.562 31.823 -0.009 0.000 0.982 8 V HN 0.772 nan 8.190 nan 0.000 0.452 9 V N 1.690 121.563 119.914 -0.069 0.000 2.876 9 V HA 1.147 5.267 4.120 0.000 0.000 0.312 9 V C -0.095 175.784 176.094 -0.358 0.000 1.085 9 V CA -0.057 62.104 62.300 -0.232 0.000 0.945 9 V CB 1.518 33.196 31.823 -0.242 0.000 1.017 9 V HN 1.397 nan 8.190 nan 0.000 0.428 10 G N 1.103 109.551 108.800 -0.587 0.000 2.347 10 G HA2 0.666 4.626 3.960 0.000 0.000 0.303 10 G HA3 0.666 4.626 3.960 0.000 0.000 0.303 10 G C -0.488 174.314 174.900 -0.162 0.000 1.481 10 G CA -0.212 44.653 45.100 -0.393 0.000 0.914 10 G HN 1.916 nan 8.290 nan 0.000 0.638 11 A N -0.483 122.412 122.820 0.124 0.000 2.520 11 A HA 0.659 4.979 4.320 0.000 0.000 0.235 11 A C 1.231 178.876 177.584 0.102 0.000 1.065 11 A CA 1.122 53.275 52.037 0.193 0.000 0.764 11 A CB 0.204 19.340 19.000 0.228 0.000 1.002 11 A HN 2.167 nan 8.150 nan 0.000 0.502 12 G N -0.840 108.018 108.800 0.097 0.000 2.522 12 G HA2 0.553 4.513 3.960 0.000 0.000 0.304 12 G HA3 0.553 4.513 3.960 0.000 0.000 0.304 12 G C 1.064 176.003 174.900 0.065 0.000 1.210 12 G CA -0.053 45.086 45.100 0.065 0.000 0.960 12 G HN 2.259 nan 8.290 nan 0.000 0.497 13 G N -2.453 106.377 108.800 0.049 0.000 2.162 13 G HA2 -0.104 3.856 3.960 0.000 0.000 0.260 13 G HA3 -0.104 3.856 3.960 0.000 0.000 0.260 13 G C 0.737 175.665 174.900 0.046 0.000 0.976 13 G CA 1.128 46.255 45.100 0.046 0.000 0.655 13 G HN 2.067 nan 8.290 nan 0.000 0.533 14 V N -3.756 116.186 119.914 0.047 0.000 3.199 14 V HA 0.695 4.815 4.120 0.000 0.000 0.331 14 V C 1.399 177.508 176.094 0.025 0.000 1.446 14 V CA 0.778 63.105 62.300 0.046 0.000 1.120 14 V CB 0.118 31.985 31.823 0.073 0.000 1.051 14 V HN 2.140 nan 8.190 nan 0.000 0.495 15 G N 2.742 111.551 108.800 0.016 0.000 2.272 15 G HA2 -0.333 3.627 3.960 0.000 0.000 0.280 15 G HA3 -0.333 3.627 3.960 0.000 0.000 0.280 15 G C 0.704 175.595 174.900 -0.014 0.000 1.067 15 G CA 0.799 45.898 45.100 -0.002 0.000 0.902 15 G HN 0.972 nan 8.290 nan 0.000 0.500 16 K N -0.392 120.002 120.400 -0.010 0.000 2.283 16 K HA -0.018 4.302 4.320 0.000 0.000 0.202 16 K C 2.489 179.073 176.600 -0.028 0.000 1.048 16 K CA 1.738 58.011 56.287 -0.024 0.000 0.948 16 K CB -0.246 32.240 32.500 -0.023 0.000 0.742 16 K HN 0.773 nan 8.250 nan 0.000 0.458 17 S N 0.996 116.680 115.700 -0.028 0.000 2.442 17 S HA -0.061 4.409 4.470 0.000 0.000 0.236 17 S C 2.278 176.837 174.600 -0.069 0.000 1.007 17 S CA 0.628 58.805 58.200 -0.039 0.000 0.965 17 S CB -0.317 62.861 63.200 -0.036 0.000 0.773 17 S HN 0.445 nan 8.310 nan 0.000 0.504 18 A N 1.898 124.680 122.820 -0.065 0.000 2.024 18 A HA 0.080 4.400 4.320 0.000 0.000 0.220 18 A C 2.169 179.717 177.584 -0.059 0.000 1.164 18 A CA 1.210 53.199 52.037 -0.080 0.000 0.643 18 A CB -0.748 18.214 19.000 -0.063 0.000 0.806 18 A HN 0.556 nan 8.150 nan 0.000 0.451 19 L N -0.770 120.443 121.223 -0.017 0.000 1.943 19 L HA -0.181 4.159 4.340 0.000 0.000 0.215 19 L C 2.715 179.681 176.870 0.159 0.000 1.074 19 L CA 2.358 57.236 54.840 0.064 0.000 0.759 19 L CB -0.824 41.261 42.059 0.044 0.000 0.888 19 L HN 0.386 nan 8.230 nan 0.000 0.433 20 T N 0.138 114.790 114.554 0.163 0.000 2.833 20 T HA -0.152 4.198 4.350 0.000 0.000 0.269 20 T C 1.840 176.479 174.700 -0.102 0.000 1.054 20 T CA 1.243 63.398 62.100 0.090 0.000 1.135 20 T CB -0.176 68.761 68.868 0.115 0.000 0.869 20 T HN 0.235 nan 8.240 nan 0.000 0.466 21 I N 0.798 121.256 120.570 -0.186 0.000 2.233 21 I HA -0.163 4.007 4.170 0.000 0.000 0.243 21 I C 2.774 178.731 176.117 -0.268 0.000 1.093 21 I CA 1.244 62.302 61.300 -0.403 0.000 1.380 21 I CB -0.345 37.294 38.000 -0.602 0.000 1.067 21 I HN 0.254 nan 8.210 nan 0.000 0.413 22 Q N 0.174 119.869 119.800 -0.175 0.000 2.170 22 Q HA -0.230 4.110 4.340 0.000 0.000 0.203 22 Q C 2.232 178.143 176.000 -0.147 0.000 0.976 22 Q CA 1.307 57.027 55.803 -0.138 0.000 0.858 22 Q CB -0.160 28.523 28.738 -0.091 0.000 0.907 22 Q HN 0.399 nan 8.270 nan 0.000 0.433 23 L N 0.662 121.787 121.223 -0.164 0.000 1.994 23 L HA -0.094 4.246 4.340 0.000 0.000 0.208 23 L C 1.377 178.117 176.870 -0.217 0.000 1.071 23 L CA 1.622 56.315 54.840 -0.246 0.000 0.745 23 L CB -0.115 41.628 42.059 -0.527 0.000 0.892 23 L HN 0.118 nan 8.230 nan 0.000 0.431 24 I N 0.961 121.421 120.570 -0.183 0.000 2.967 24 I HA 0.078 4.248 4.170 0.000 0.000 0.284 24 I C -0.195 175.882 176.117 -0.066 0.000 1.145 24 I CA 0.192 61.431 61.300 -0.101 0.000 1.704 24 I CB -0.864 37.129 38.000 -0.012 0.000 1.385 24 I HN 0.455 nan 8.210 nan 0.000 0.673 25 Q N 1.144 120.870 119.800 -0.124 0.000 2.435 25 Q HA 0.408 4.748 4.340 0.000 0.000 0.282 25 Q C -1.163 174.709 176.000 -0.213 0.000 1.020 25 Q CA -0.779 54.945 55.803 -0.132 0.000 0.820 25 Q CB 2.706 31.371 28.738 -0.121 0.000 1.436 25 Q HN 0.373 nan 8.270 nan 0.000 0.395 26 N N -0.275 118.270 118.700 -0.257 0.000 2.518 26 N HA 0.370 5.111 4.740 0.000 0.000 0.284 26 N C -1.100 174.162 175.510 -0.413 0.000 1.230 26 N CA -0.930 51.895 53.050 -0.375 0.000 0.941 26 N CB 0.727 39.005 38.487 -0.347 0.000 1.219 26 N HN 0.380 nan 8.380 nan 0.000 0.560 27 H N 0.975 119.898 119.070 -0.245 0.000 3.001 27 H HA -0.041 4.515 4.556 0.000 0.000 0.334 27 H C 0.593 175.708 175.328 -0.355 0.000 1.034 27 H CA 0.635 56.590 56.048 -0.154 0.000 1.420 27 H CB -0.041 29.715 29.762 -0.010 0.000 1.405 27 H HN 0.845 nan 8.280 nan 0.000 0.593 28 F N -0.855 119.157 119.950 0.104 0.000 2.935 28 F HA -0.253 4.274 4.527 0.000 0.000 0.317 28 F C -1.165 174.655 175.800 0.033 0.000 0.699 28 F CA 0.239 58.273 58.000 0.056 0.000 1.127 28 F CB -2.337 36.694 39.000 0.052 0.000 1.491 28 F HN 0.161 nan 8.300 nan 0.000 0.337 29 V N 2.943 122.733 119.914 -0.206 0.000 2.288 29 V HA 0.219 4.339 4.120 0.000 0.000 0.266 29 V C 0.683 176.752 176.094 -0.042 0.000 1.048 29 V CA 0.039 62.249 62.300 -0.150 0.000 0.842 29 V CB 0.940 32.603 31.823 -0.266 0.000 1.064 29 V HN 0.345 nan 8.190 nan 0.000 0.472 30 D N 2.899 123.315 120.400 0.027 0.000 2.402 30 D HA 0.125 4.765 4.640 0.000 0.000 0.216 30 D C 0.414 176.748 176.300 0.055 0.000 1.128 30 D CA -0.005 54.013 54.000 0.030 0.000 0.833 30 D CB 1.057 41.883 40.800 0.042 0.000 0.971 30 D HN 0.612 nan 8.370 nan 0.000 0.503 31 E N 0.536 120.776 120.200 0.067 0.000 2.343 31 E HA 0.325 4.675 4.350 0.000 0.000 0.269 31 E C -0.947 175.754 176.600 0.168 0.000 1.047 31 E CA -0.296 56.158 56.400 0.089 0.000 0.874 31 E CB 1.331 31.066 29.700 0.058 0.000 1.033 31 E HN 0.004 nan 8.360 nan 0.000 0.409 32 Y N 1.441 121.735 120.300 -0.011 0.000 2.348 32 Y HA 0.203 4.753 4.550 0.000 0.000 0.321 32 Y C -1.805 174.093 175.900 -0.003 0.000 1.163 32 Y CA -1.065 57.027 58.100 -0.013 0.000 1.070 32 Y CB 1.654 40.107 38.460 -0.012 0.000 1.250 32 Y HN 0.457 nan 8.280 nan 0.000 0.425 33 D N 8.152 128.267 120.400 -0.476 0.000 2.446 33 D HA 0.379 5.019 4.640 0.000 0.000 0.251 33 D C -2.309 173.673 176.300 -0.530 0.000 1.137 33 D CA -2.306 51.484 54.000 -0.349 0.000 0.890 33 D CB 1.821 42.508 40.800 -0.188 0.000 1.071 33 D HN 0.292 nan 8.370 nan 0.000 0.528 34 P HA 0.021 nan 4.420 nan 0.000 0.279 34 P C 0.332 177.576 177.300 -0.093 0.000 1.451 34 P CA 0.303 63.232 63.100 -0.286 0.000 0.783 34 P CB 0.276 31.950 31.700 -0.044 0.000 1.490 35 T N -1.490 113.004 114.554 -0.101 0.000 2.954 35 T HA 0.214 4.564 4.350 0.000 0.000 0.252 35 T C 0.993 175.696 174.700 0.004 0.000 0.983 35 T CA -0.082 62.007 62.100 -0.018 0.000 0.941 35 T CB 0.225 69.075 68.868 -0.029 0.000 1.141 35 T HN 0.047 nan 8.240 nan 0.000 0.500 36 I N 1.921 122.450 120.570 -0.067 0.000 2.720 36 I HA 0.152 4.323 4.170 0.000 0.000 0.287 36 I C 1.577 177.603 176.117 -0.153 0.000 1.090 36 I CA -0.106 61.138 61.300 -0.093 0.000 1.384 36 I CB 0.934 38.855 38.000 -0.132 0.000 1.420 36 I HN 0.108 nan 8.210 nan 0.000 0.575 37 E N 1.849 121.912 120.200 -0.228 0.000 2.204 37 E HA -0.201 4.149 4.350 0.000 0.000 0.195 37 E C 0.807 177.032 176.600 -0.625 0.000 0.990 37 E CA 1.028 57.102 56.400 -0.544 0.000 0.821 37 E CB 0.059 29.561 29.700 -0.331 0.000 0.750 37 E HN 0.589 nan 8.360 nan 0.000 0.477 38 D N -0.406 119.794 120.400 -0.335 0.000 2.350 38 D HA -0.093 4.547 4.640 0.000 0.000 0.216 38 D C 1.920 178.098 176.300 -0.203 0.000 0.968 38 D CA 0.807 54.661 54.000 -0.243 0.000 0.894 38 D CB -0.022 40.685 40.800 -0.156 0.000 0.909 38 D HN 0.109 nan 8.370 nan 0.000 0.520 39 S N -0.668 114.900 115.700 -0.220 0.000 2.461 39 S HA -0.127 4.344 4.470 0.000 0.000 0.228 39 S C 1.530 176.217 174.600 0.144 0.000 1.005 39 S CA 0.422 58.581 58.200 -0.068 0.000 0.942 39 S CB -0.413 62.655 63.200 -0.221 0.000 0.776 39 S HN 0.536 nan 8.310 nan 0.000 0.514 40 Y N -0.574 119.726 120.300 0.000 0.000 2.540 40 Y HA 0.572 5.123 4.550 0.000 0.000 0.257 40 Y C 0.313 176.200 175.900 -0.021 0.000 1.090 40 Y CA -1.231 56.872 58.100 0.004 0.000 1.242 40 Y CB 0.243 38.707 38.460 0.006 0.000 1.325 40 Y HN -0.039 nan 8.280 nan 0.000 0.544 41 R N 2.124 122.485 120.500 -0.233 0.000 2.439 41 R HA 0.507 4.847 4.340 0.000 0.000 0.310 41 R C -1.231 174.990 176.300 -0.132 0.000 0.955 41 R CA -0.680 55.324 56.100 -0.160 0.000 0.853 41 R CB 2.092 32.242 30.300 -0.249 0.000 1.171 41 R HN 0.120 nan 8.270 nan 0.000 0.449 42 K N 2.379 122.730 120.400 -0.082 0.000 2.464 42 K HA 0.192 4.512 4.320 0.000 0.000 0.253 42 K C -1.346 175.227 176.600 -0.045 0.000 0.933 42 K CA -0.787 55.455 56.287 -0.075 0.000 0.801 42 K CB 2.001 34.449 32.500 -0.087 0.000 1.271 42 K HN 0.595 nan 8.250 nan 0.000 0.430 43 Q N 2.495 122.271 119.800 -0.041 0.000 2.290 43 Q HA 0.523 4.863 4.340 0.000 0.000 0.259 43 Q C -0.759 175.233 176.000 -0.013 0.000 0.941 43 Q CA -0.830 54.956 55.803 -0.027 0.000 0.912 43 Q CB 1.651 30.367 28.738 -0.036 0.000 1.244 43 Q HN 0.365 nan 8.270 nan 0.000 0.441 44 V N -0.097 119.813 119.914 -0.007 0.000 3.141 44 V HA 0.773 4.893 4.120 0.000 0.000 0.312 44 V C -0.627 175.428 176.094 -0.065 0.000 1.157 44 V CA -1.118 61.178 62.300 -0.008 0.000 1.041 44 V CB 2.033 33.882 31.823 0.043 0.000 1.071 44 V HN 0.634 nan 8.190 nan 0.000 0.441 45 V N 2.576 122.440 119.914 -0.085 0.000 2.313 45 V HA 0.538 4.658 4.120 0.000 0.000 0.278 45 V C -0.279 175.680 176.094 -0.225 0.000 1.017 45 V CA -0.145 62.093 62.300 -0.103 0.000 0.823 45 V CB 0.734 32.534 31.823 -0.039 0.000 1.010 45 V HN 0.717 nan 8.190 nan 0.000 0.443 46 I N 3.879 124.291 120.570 -0.263 0.000 2.382 46 I HA 0.451 4.621 4.170 0.000 0.000 0.286 46 I C -0.208 175.820 176.117 -0.148 0.000 1.002 46 I CA -0.472 60.618 61.300 -0.351 0.000 1.135 46 I CB 1.600 39.310 38.000 -0.483 0.000 1.288 46 I HN 0.567 nan 8.210 nan 0.000 0.448 47 D N 5.429 125.774 120.400 -0.091 0.000 2.723 47 D HA -0.190 4.450 4.640 0.000 0.000 0.236 47 D C 1.162 177.447 176.300 -0.025 0.000 1.138 47 D CA 1.600 55.579 54.000 -0.034 0.000 0.676 47 D CB -1.006 39.779 40.800 -0.025 0.000 1.069 47 D HN 1.119 nan 8.370 nan 0.000 0.430 48 G N -0.012 108.772 108.800 -0.027 0.000 2.435 48 G HA2 -0.401 3.559 3.960 0.000 0.000 0.245 48 G HA3 -0.401 3.559 3.960 0.000 0.000 0.245 48 G C 0.220 175.108 174.900 -0.020 0.000 1.073 48 G CA 0.560 45.650 45.100 -0.017 0.000 0.638 48 G HN 0.596 nan 8.290 nan 0.000 0.521 49 E N 1.829 122.015 120.200 -0.023 0.000 2.105 49 E HA 0.469 4.819 4.350 0.000 0.000 0.285 49 E C 0.410 176.996 176.600 -0.022 0.000 1.055 49 E CA 0.175 56.568 56.400 -0.013 0.000 0.843 49 E CB 0.340 30.045 29.700 0.008 0.000 1.067 49 E HN 0.190 nan 8.360 nan 0.000 0.398 50 T N 3.556 118.096 114.554 -0.024 0.000 2.919 50 T HA 0.334 4.684 4.350 0.000 0.000 0.302 50 T C -0.089 174.597 174.700 -0.024 0.000 1.031 50 T CA -0.339 61.743 62.100 -0.030 0.000 1.127 50 T CB -0.085 68.766 68.868 -0.028 0.000 0.952 50 T HN 0.653 nan 8.240 nan 0.000 0.540 51 C N 4.114 123.402 119.300 -0.019 0.000 3.314 51 C HA 0.832 5.292 4.460 0.000 0.000 0.344 51 C C -1.228 173.751 174.990 -0.019 0.000 1.461 51 C CA -1.337 57.665 59.018 -0.027 0.000 1.249 51 C CB 0.427 28.194 27.740 0.046 0.000 1.632 51 C HN 0.913 nan 8.230 nan 0.000 0.452 52 L N 1.103 122.299 121.223 -0.046 0.000 2.325 52 L HA 0.794 5.134 4.340 0.000 0.000 0.281 52 L C -1.184 175.707 176.870 0.035 0.000 1.004 52 L CA -0.457 54.368 54.840 -0.024 0.000 0.823 52 L CB 1.234 43.258 42.059 -0.059 0.000 1.236 52 L HN 0.732 nan 8.230 nan 0.000 0.415 53 L N 5.010 126.266 121.223 0.055 0.000 2.264 53 L HA 0.450 4.790 4.340 0.000 0.000 0.289 53 L C -0.282 176.623 176.870 0.059 0.000 1.044 53 L CA 0.183 55.078 54.840 0.091 0.000 0.807 53 L CB 1.054 43.148 42.059 0.058 0.000 1.192 53 L HN 0.558 nan 8.230 nan 0.000 0.425 54 D N 5.236 125.690 120.400 0.090 0.000 2.441 54 D HA 0.316 4.956 4.640 0.000 0.000 0.231 54 D C -0.763 175.606 176.300 0.115 0.000 1.073 54 D CA -0.320 53.748 54.000 0.115 0.000 0.850 54 D CB 0.825 41.688 40.800 0.105 0.000 1.062 54 D HN 0.323 nan 8.370 nan 0.000 0.524 55 I N 4.149 124.803 120.570 0.140 0.000 2.330 55 I HA 0.211 4.381 4.170 0.000 0.000 0.289 55 I C -0.154 176.006 176.117 0.071 0.000 1.001 55 I CA -0.981 60.387 61.300 0.114 0.000 1.193 55 I CB 1.716 39.784 38.000 0.113 0.000 1.345 55 I HN 0.177 nan 8.210 nan 0.000 0.461 56 L N 6.791 128.018 121.223 0.005 0.000 2.255 56 L HA 0.451 4.791 4.340 0.000 0.000 0.289 56 L C -0.701 176.127 176.870 -0.071 0.000 1.046 56 L CA 0.343 55.140 54.840 -0.072 0.000 0.816 56 L CB 0.728 42.737 42.059 -0.083 0.000 1.197 56 L HN 0.489 nan 8.230 nan 0.000 0.427 57 D N 2.537 122.884 120.400 -0.088 0.000 2.378 57 D HA 0.151 4.791 4.640 0.000 0.000 0.265 57 D C 0.532 176.750 176.300 -0.138 0.000 1.229 57 D CA -0.128 53.825 54.000 -0.078 0.000 0.914 57 D CB 1.026 41.822 40.800 -0.006 0.000 1.140 57 D HN 0.599 nan 8.370 nan 0.000 0.516 58 T N 0.361 114.770 114.554 -0.242 0.000 3.584 58 T HA 0.342 4.692 4.350 0.000 0.000 0.252 58 T C 0.928 175.539 174.700 -0.149 0.000 1.103 58 T CA -0.236 61.678 62.100 -0.310 0.000 0.977 58 T CB -0.453 68.010 68.868 -0.674 0.000 1.044 58 T HN 0.406 nan 8.240 nan 0.000 0.589 59 A N 0.291 123.061 122.820 -0.082 0.000 2.587 59 A HA 0.464 4.784 4.320 0.000 0.000 0.235 59 A C 1.728 179.313 177.584 0.001 0.000 1.044 59 A CA 0.368 52.388 52.037 -0.029 0.000 0.754 59 A CB -1.012 17.979 19.000 -0.015 0.000 0.968 59 A HN 1.590 nan 8.150 nan 0.000 0.509 60 G N 1.156 109.973 108.800 0.029 0.000 2.254 60 G HA2 -0.253 3.707 3.960 0.000 0.000 0.225 60 G HA3 -0.253 3.707 3.960 0.000 0.000 0.225 60 G C 0.581 175.543 174.900 0.104 0.000 1.003 60 G CA 0.573 45.708 45.100 0.057 0.000 0.622 60 G HN 0.835 nan 8.290 nan 0.000 0.507 61 Q N 0.107 119.975 119.800 0.113 0.000 2.204 61 Q HA 0.326 4.666 4.340 0.000 0.000 0.209 61 Q C 1.537 177.695 176.000 0.264 0.000 0.861 61 Q CA 0.156 56.111 55.803 0.252 0.000 0.971 61 Q CB 0.286 29.137 28.738 0.188 0.000 1.095 61 Q HN 0.535 nan 8.270 nan 0.000 0.486 62 E N 1.164 121.456 120.200 0.153 0.000 2.219 62 E HA -0.202 4.148 4.350 0.000 0.000 0.198 62 E C 1.429 178.105 176.600 0.126 0.000 0.998 62 E CA 0.930 57.413 56.400 0.139 0.000 0.818 62 E CB 0.117 29.881 29.700 0.107 0.000 0.741 62 E HN 0.250 nan 8.360 nan 0.000 0.477 63 E N -0.414 119.828 120.200 0.069 0.000 2.274 63 E HA -0.101 4.249 4.350 0.000 0.000 0.194 63 E C 0.042 176.606 176.600 -0.061 0.000 0.996 63 E CA 0.433 56.810 56.400 -0.039 0.000 0.840 63 E CB -0.025 29.586 29.700 -0.148 0.000 0.772 63 E HN 0.428 nan 8.360 nan 0.000 0.491 64 Y N 1.618 121.966 120.300 0.079 0.000 2.851 64 Y HA -0.034 4.516 4.550 0.000 0.000 0.369 64 Y C 1.848 177.806 175.900 0.097 0.000 1.226 64 Y CA -0.048 58.103 58.100 0.086 0.000 1.949 64 Y CB -0.504 38.026 38.460 0.117 0.000 2.059 64 Y HN -0.009 nan 8.280 nan 0.000 0.420 65 S N 0.036 115.833 115.700 0.162 0.000 2.370 65 S HA -0.284 4.186 4.470 0.000 0.000 0.226 65 S C 2.179 176.855 174.600 0.126 0.000 1.033 65 S CA 0.961 59.243 58.200 0.136 0.000 1.011 65 S CB -0.377 62.870 63.200 0.080 0.000 0.852 65 S HN 0.549 nan 8.310 nan 0.000 0.457 66 A N 0.402 123.286 122.820 0.108 0.000 2.248 66 A HA 0.346 4.666 4.320 0.000 0.000 0.210 66 A C 1.958 179.584 177.584 0.070 0.000 1.174 66 A CA 0.813 52.896 52.037 0.076 0.000 0.750 66 A CB -0.674 18.362 19.000 0.059 0.000 0.780 66 A HN 0.619 nan 8.150 nan 0.000 0.478 67 M N -2.070 117.597 119.600 0.111 0.000 2.371 67 M HA 0.182 4.662 4.480 0.000 0.000 0.246 67 M C 1.859 178.209 176.300 0.084 0.000 1.103 67 M CA 0.098 55.416 55.300 0.031 0.000 1.010 67 M CB 0.173 32.793 32.600 0.034 0.000 1.457 67 M HN 0.406 nan 8.290 nan 0.000 0.486 68 R N 0.520 121.124 120.500 0.173 0.000 2.073 68 R HA -0.156 4.184 4.340 0.000 0.000 0.234 68 R C 1.385 177.777 176.300 0.154 0.000 1.134 68 R CA 2.017 58.246 56.100 0.215 0.000 0.952 68 R CB -0.097 30.314 30.300 0.186 0.000 0.850 68 R HN 0.326 nan 8.270 nan 0.000 0.433 69 D N -0.028 120.421 120.400 0.082 0.000 2.104 69 D HA -0.232 4.408 4.640 0.000 0.000 0.194 69 D C 1.765 178.093 176.300 0.047 0.000 0.994 69 D CA 1.134 55.166 54.000 0.052 0.000 0.830 69 D CB -0.261 40.552 40.800 0.021 0.000 0.959 69 D HN 0.324 nan 8.370 nan 0.000 0.452 70 Q N -0.623 119.170 119.800 -0.011 0.000 2.002 70 Q HA -0.221 4.120 4.340 0.000 0.000 0.204 70 Q C 2.161 178.154 176.000 -0.012 0.000 0.988 70 Q CA 1.399 57.157 55.803 -0.074 0.000 0.843 70 Q CB -0.177 28.428 28.738 -0.223 0.000 0.908 70 Q HN 0.309 nan 8.270 nan 0.000 0.420 71 Y N 0.092 120.412 120.300 0.033 0.000 2.165 71 Y HA -0.218 4.333 4.550 0.000 0.000 0.286 71 Y C 2.334 178.286 175.900 0.087 0.000 1.155 71 Y CA 1.452 59.574 58.100 0.037 0.000 1.164 71 Y CB -0.379 38.099 38.460 0.031 0.000 0.978 71 Y HN 0.197 nan 8.280 nan 0.000 0.513 72 M N -0.806 118.971 119.600 0.295 0.000 2.213 72 M HA -0.220 4.260 4.480 0.000 0.000 0.263 72 M C 2.312 178.817 176.300 0.342 0.000 1.062 72 M CA 1.531 57.042 55.300 0.352 0.000 1.105 72 M CB -0.279 32.444 32.600 0.205 0.000 1.385 72 M HN 0.105 nan 8.290 nan 0.000 0.417 73 R N 0.440 121.057 120.500 0.195 0.000 2.127 73 R HA -0.151 4.189 4.340 0.000 0.000 0.238 73 R C 2.129 178.507 176.300 0.130 0.000 1.134 73 R CA 2.055 58.242 56.100 0.145 0.000 0.975 73 R CB -0.424 29.922 30.300 0.075 0.000 0.865 73 R HN 0.493 nan 8.270 nan 0.000 0.447 74 T N -2.609 112.014 114.554 0.116 0.000 2.881 74 T HA 0.027 4.377 4.350 0.000 0.000 0.270 74 T C 0.947 175.659 174.700 0.020 0.000 1.068 74 T CA 0.758 62.898 62.100 0.066 0.000 1.131 74 T CB -0.191 68.719 68.868 0.070 0.000 0.871 74 T HN 0.315 nan 8.240 nan 0.000 0.479 75 G N 0.663 109.452 108.800 -0.018 0.000 2.462 75 G HA2 0.520 4.480 3.960 0.000 0.000 0.319 75 G HA3 0.520 4.480 3.960 0.000 0.000 0.319 75 G C 0.221 175.003 174.900 -0.196 0.000 1.171 75 G CA -0.327 44.639 45.100 -0.224 0.000 0.920 75 G HN 0.528 nan 8.290 nan 0.000 0.499 76 E N -0.495 119.571 120.200 -0.223 0.000 2.562 76 E HA 0.371 4.721 4.350 0.000 0.000 0.214 76 E C 0.690 177.203 176.600 -0.145 0.000 0.979 76 E CA -0.124 56.218 56.400 -0.096 0.000 1.002 76 E CB 0.843 30.533 29.700 -0.015 0.000 1.048 76 E HN 0.609 nan 8.360 nan 0.000 0.488 77 G N 0.562 109.128 108.800 -0.390 0.000 2.746 77 G HA2 0.526 4.486 3.960 0.000 0.000 0.297 77 G HA3 0.526 4.486 3.960 0.000 0.000 0.297 77 G C -1.664 172.907 174.900 -0.549 0.000 1.426 77 G CA -0.753 44.191 45.100 -0.259 0.000 0.989 77 G HN 0.049 nan 8.290 nan 0.000 0.520 78 F N -0.080 119.849 119.950 -0.034 0.000 2.563 78 F HA 0.661 5.188 4.527 0.000 0.000 0.316 78 F C -0.273 175.489 175.800 -0.062 0.000 1.076 78 F CA -0.979 56.998 58.000 -0.039 0.000 0.921 78 F CB 2.591 41.568 39.000 -0.038 0.000 1.209 78 F HN 0.189 nan 8.300 nan 0.000 0.462 79 L N 2.810 124.080 121.223 0.079 0.000 2.324 79 L HA 0.422 4.762 4.340 0.000 0.000 0.274 79 L C -1.021 175.855 176.870 0.011 0.000 1.012 79 L CA -0.049 54.773 54.840 -0.031 0.000 0.859 79 L CB 1.090 43.031 42.059 -0.198 0.000 1.224 79 L HN 0.644 nan 8.230 nan 0.000 0.429 80 C N 3.838 123.172 119.300 0.056 0.000 2.322 80 C HA 0.445 4.906 4.460 0.000 0.000 0.343 80 C C 0.616 175.675 174.990 0.114 0.000 1.190 80 C CA -0.870 58.192 59.018 0.073 0.000 1.704 80 C CB -0.589 27.224 27.740 0.121 0.000 2.293 80 C HN 0.458 nan 8.230 nan 0.000 0.523 81 V N 5.345 125.289 119.914 0.051 0.000 2.472 81 V HA 0.679 4.799 4.120 0.000 0.000 0.290 81 V C -0.143 176.057 176.094 0.176 0.000 1.037 81 V CA -0.371 61.956 62.300 0.045 0.000 0.908 81 V CB 1.025 32.819 31.823 -0.049 0.000 0.985 81 V HN 0.746 nan 8.190 nan 0.000 0.454 82 F N 1.990 122.017 119.950 0.128 0.000 2.629 82 F HA 0.960 5.487 4.527 0.000 0.000 0.316 82 F C -0.179 175.704 175.800 0.139 0.000 1.081 82 F CA -1.478 56.626 58.000 0.173 0.000 0.954 82 F CB 1.548 40.731 39.000 0.304 0.000 1.337 82 F HN 0.579 nan 8.300 nan 0.000 0.474 83 A N 2.772 125.774 122.820 0.302 0.000 2.274 83 A HA 0.534 4.854 4.320 0.000 0.000 0.309 83 A C 0.681 178.430 177.584 0.276 0.000 1.226 83 A CA -0.682 51.433 52.037 0.130 0.000 0.853 83 A CB 0.120 19.191 19.000 0.119 0.000 1.146 83 A HN 0.985 nan 8.150 nan 0.000 0.518 84 I N 1.630 122.256 120.570 0.094 0.000 2.657 84 I HA -0.217 3.954 4.170 0.000 0.000 0.261 84 I C 1.486 177.676 176.117 0.122 0.000 1.212 84 I CA 1.219 62.621 61.300 0.170 0.000 1.453 84 I CB -0.030 38.000 38.000 0.050 0.000 1.092 84 I HN 0.847 nan 8.210 nan 0.000 0.452 85 N N -0.519 118.241 118.700 0.099 0.000 2.205 85 N HA -0.015 4.725 4.740 0.000 0.000 0.201 85 N C 0.101 175.661 175.510 0.082 0.000 1.128 85 N CA 0.062 53.153 53.050 0.069 0.000 0.867 85 N CB 0.040 38.553 38.487 0.043 0.000 0.996 85 N HN 0.239 nan 8.380 nan 0.000 0.503 86 N N 0.842 119.620 118.700 0.130 0.000 2.573 86 N HA 0.143 4.883 4.740 0.000 0.000 0.262 86 N C -0.171 175.438 175.510 0.166 0.000 1.029 86 N CA -0.037 53.091 53.050 0.131 0.000 0.882 86 N CB 1.362 39.931 38.487 0.137 0.000 1.204 86 N HN -0.145 nan 8.380 nan 0.000 0.519 87 T N 1.724 116.347 114.554 0.115 0.000 2.759 87 T HA -0.108 4.242 4.350 0.000 0.000 0.269 87 T C 1.780 176.574 174.700 0.157 0.000 1.042 87 T CA 0.983 63.156 62.100 0.121 0.000 1.140 87 T CB 0.155 69.065 68.868 0.070 0.000 0.864 87 T HN 0.395 nan 8.240 nan 0.000 0.455 88 K N 1.364 121.836 120.400 0.120 0.000 2.147 88 K HA -0.075 4.245 4.320 0.000 0.000 0.205 88 K C 2.627 179.308 176.600 0.135 0.000 1.049 88 K CA 1.466 57.814 56.287 0.102 0.000 0.936 88 K CB -0.358 32.188 32.500 0.076 0.000 0.722 88 K HN 0.516 nan 8.250 nan 0.000 0.446 89 S N -0.309 115.508 115.700 0.194 0.000 2.453 89 S HA -0.108 4.363 4.470 0.000 0.000 0.231 89 S C 1.875 176.656 174.600 0.302 0.000 1.005 89 S CA 0.416 58.772 58.200 0.260 0.000 0.949 89 S CB -0.403 62.971 63.200 0.290 0.000 0.774 89 S HN 0.307 nan 8.310 nan 0.000 0.510 90 F N 2.612 122.576 119.950 0.024 0.000 2.149 90 F HA 0.225 4.752 4.527 0.000 0.000 0.294 90 F C 2.175 177.887 175.800 -0.146 0.000 1.095 90 F CA 1.236 59.068 58.000 -0.280 0.000 1.276 90 F CB -0.454 38.243 39.000 -0.504 0.000 1.023 90 F HN 0.187 nan 8.300 nan 0.000 0.480 91 E N -0.263 119.891 120.200 -0.077 0.000 2.333 91 E HA -0.196 4.154 4.350 0.000 0.000 0.198 91 E C 1.335 177.865 176.600 -0.116 0.000 1.007 91 E CA 1.084 57.392 56.400 -0.152 0.000 0.845 91 E CB -0.204 29.475 29.700 -0.036 0.000 0.766 91 E HN 0.395 nan 8.360 nan 0.000 0.507 92 D N 0.326 120.698 120.400 -0.046 0.000 2.317 92 D HA -0.070 4.570 4.640 0.000 0.000 0.211 92 D C 1.686 177.954 176.300 -0.054 0.000 0.966 92 D CA 0.330 54.290 54.000 -0.067 0.000 0.876 92 D CB 0.093 40.925 40.800 0.054 0.000 0.927 92 D HN 0.105 nan 8.370 nan 0.000 0.519 93 I N 0.547 121.137 120.570 0.034 0.000 2.151 93 I HA -0.286 3.884 4.170 0.000 0.000 0.243 93 I C 2.265 178.404 176.117 0.037 0.000 1.080 93 I CA 1.349 62.719 61.300 0.117 0.000 1.339 93 I CB -1.217 36.782 38.000 -0.003 0.000 1.039 93 I HN 0.167 nan 8.210 nan 0.000 0.409 94 H N 0.960 119.986 119.070 -0.073 0.000 2.321 94 H HA -0.272 4.284 4.556 0.000 0.000 0.295 94 H C 2.251 177.504 175.328 -0.126 0.000 1.102 94 H CA 2.579 58.595 56.048 -0.054 0.000 1.266 94 H CB -0.019 29.727 29.762 -0.027 0.000 1.363 94 H HN 0.226 nan 8.280 nan 0.000 0.492 95 Q N -0.620 119.063 119.800 -0.195 0.000 2.119 95 Q HA -0.121 4.219 4.340 0.000 0.000 0.201 95 Q C 1.754 177.586 176.000 -0.280 0.000 0.972 95 Q CA 1.622 57.263 55.803 -0.271 0.000 0.847 95 Q CB -0.530 28.049 28.738 -0.266 0.000 0.903 95 Q HN 0.589 nan 8.270 nan 0.000 0.433 96 Y N 0.156 120.373 120.300 -0.139 0.000 2.145 96 Y HA -0.134 4.416 4.550 0.000 0.000 0.286 96 Y C 2.463 178.226 175.900 -0.228 0.000 1.145 96 Y CA 1.680 59.698 58.100 -0.136 0.000 1.148 96 Y CB -0.507 37.907 38.460 -0.077 0.000 0.981 96 Y HN 0.154 nan 8.280 nan 0.000 0.507 97 R N 0.477 120.888 120.500 -0.149 0.000 2.091 97 R HA -0.175 4.166 4.340 0.000 0.000 0.238 97 R C 1.952 178.046 176.300 -0.342 0.000 1.136 97 R CA 1.703 57.610 56.100 -0.321 0.000 0.959 97 R CB -0.082 29.889 30.300 -0.547 0.000 0.856 97 R HN 0.226 nan 8.270 nan 0.000 0.437 98 E N 0.442 120.415 120.200 -0.378 0.000 2.160 98 E HA -0.250 4.101 4.350 0.000 0.000 0.195 98 E C 1.811 178.293 176.600 -0.198 0.000 0.991 98 E CA 1.158 57.381 56.400 -0.295 0.000 0.810 98 E CB -0.080 29.447 29.700 -0.290 0.000 0.742 98 E HN 0.538 nan 8.360 nan 0.000 0.466 99 Q N 0.052 119.750 119.800 -0.170 0.000 2.096 99 Q HA -0.033 4.307 4.340 0.000 0.000 0.197 99 Q C 2.317 178.222 176.000 -0.158 0.000 0.964 99 Q CA 0.600 56.333 55.803 -0.116 0.000 0.838 99 Q CB 0.077 28.787 28.738 -0.047 0.000 0.906 99 Q HN 0.233 nan 8.270 nan 0.000 0.444 100 I N 0.568 120.987 120.570 -0.252 0.000 2.179 100 I HA -0.307 3.863 4.170 0.000 0.000 0.242 100 I C 2.201 178.133 176.117 -0.308 0.000 1.088 100 I CA 1.276 62.317 61.300 -0.433 0.000 1.357 100 I CB -0.210 37.354 38.000 -0.727 0.000 1.051 100 I HN 0.112 nan 8.210 nan 0.000 0.409 101 K N 0.452 120.706 120.400 -0.244 0.000 2.063 101 K HA -0.244 4.076 4.320 0.000 0.000 0.208 101 K C 2.270 178.805 176.600 -0.108 0.000 1.048 101 K CA 1.624 57.815 56.287 -0.161 0.000 0.928 101 K CB -0.218 32.189 32.500 -0.154 0.000 0.713 101 K HN 0.150 nan 8.250 nan 0.000 0.442 102 R N 0.949 121.385 120.500 -0.107 0.000 2.075 102 R HA -0.122 4.218 4.340 0.000 0.000 0.232 102 R C 2.161 178.431 176.300 -0.050 0.000 1.126 102 R CA 1.546 57.604 56.100 -0.069 0.000 0.963 102 R CB -0.242 30.019 30.300 -0.065 0.000 0.858 102 R HN 0.215 nan 8.270 nan 0.000 0.435 103 V N -1.041 118.837 119.914 -0.060 0.000 2.548 103 V HA -0.027 4.093 4.120 0.000 0.000 0.249 103 V C 1.291 177.383 176.094 -0.004 0.000 1.055 103 V CA 1.458 63.743 62.300 -0.026 0.000 1.065 103 V CB -0.358 31.457 31.823 -0.013 0.000 0.681 103 V HN 0.192 nan 8.190 nan 0.000 0.462 104 K N 0.344 120.733 120.400 -0.017 0.000 2.417 104 K HA 0.090 4.410 4.320 0.000 0.000 0.196 104 K C 0.539 177.147 176.600 0.012 0.000 1.023 104 K CA 0.596 56.894 56.287 0.020 0.000 1.122 104 K CB -0.378 32.146 32.500 0.040 0.000 0.850 104 K HN 0.602 nan 8.250 nan 0.000 0.521 105 D N 1.882 122.279 120.400 -0.005 0.000 2.802 105 D HA -0.176 4.464 4.640 0.000 0.000 0.229 105 D C -1.193 175.112 176.300 0.009 0.000 1.203 105 D CA 0.796 54.796 54.000 -0.001 0.000 0.712 105 D CB -0.827 39.977 40.800 0.007 0.000 0.973 105 D HN 0.205 nan 8.370 nan 0.000 0.407 106 S N 0.292 115.993 115.700 0.000 0.000 2.542 106 S HA 0.325 4.795 4.470 0.000 0.000 0.276 106 S C 0.072 174.674 174.600 0.003 0.000 1.148 106 S CA -0.567 57.644 58.200 0.019 0.000 0.886 106 S CB 1.458 64.688 63.200 0.050 0.000 1.109 106 S HN -0.009 nan 8.310 nan 0.000 0.458 107 D N 1.689 122.097 120.400 0.014 0.000 2.323 107 D HA 0.094 4.734 4.640 0.000 0.000 0.209 107 D C -0.033 176.280 176.300 0.021 0.000 0.973 107 D CA 0.838 54.841 54.000 0.004 0.000 0.874 107 D CB 0.131 40.937 40.800 0.010 0.000 0.930 107 D HN 0.758 nan 8.370 nan 0.000 0.521 108 D N 0.567 121.005 120.400 0.063 0.000 2.420 108 D HA 0.154 4.794 4.640 0.000 0.000 0.255 108 D C -0.507 175.886 176.300 0.155 0.000 1.185 108 D CA -0.553 53.511 54.000 0.107 0.000 0.904 108 D CB 1.252 42.125 40.800 0.122 0.000 1.102 108 D HN -0.286 nan 8.370 nan 0.000 0.534 109 V N 2.601 122.556 119.914 0.069 0.000 2.483 109 V HA 0.377 4.497 4.120 0.000 0.000 0.295 109 V C -2.178 173.944 176.094 0.047 0.000 1.035 109 V CA -1.870 60.450 62.300 0.033 0.000 0.896 109 V CB 1.784 33.616 31.823 0.015 0.000 0.986 109 V HN 0.375 nan 8.190 nan 0.000 0.447 110 P HA 0.230 nan 4.420 nan 0.000 0.264 110 P C -0.505 176.858 177.300 0.106 0.000 1.236 110 P CA 0.343 63.455 63.100 0.019 0.000 0.811 110 P CB 0.038 31.692 31.700 -0.077 0.000 0.840 111 M N 1.825 121.487 119.600 0.103 0.000 2.622 111 M HA 0.758 5.238 4.480 0.000 0.000 0.276 111 M C -1.855 174.500 176.300 0.092 0.000 1.265 111 M CA -1.148 54.227 55.300 0.125 0.000 0.850 111 M CB 2.360 35.039 32.600 0.132 0.000 1.720 111 M HN -0.015 nan 8.290 nan 0.000 0.465 112 V N 1.981 121.945 119.914 0.082 0.000 2.925 112 V HA 0.675 4.795 4.120 0.000 0.000 0.311 112 V C -1.842 174.319 176.094 0.111 0.000 1.104 112 V CA -0.826 61.522 62.300 0.079 0.000 0.954 112 V CB 2.549 34.378 31.823 0.010 0.000 1.022 112 V HN 0.884 nan 8.190 nan 0.000 0.427 113 L N 6.966 128.306 121.223 0.195 0.000 2.257 113 L HA 0.696 5.037 4.340 0.000 0.000 0.290 113 L C -0.818 176.210 176.870 0.265 0.000 1.044 113 L CA 0.291 55.316 54.840 0.307 0.000 0.810 113 L CB 1.365 43.700 42.059 0.461 0.000 1.193 113 L HN 0.450 nan 8.230 nan 0.000 0.425 114 V N 4.694 124.682 119.914 0.123 0.000 2.417 114 V HA 0.678 4.798 4.120 0.000 0.000 0.291 114 V C 0.632 176.573 176.094 -0.255 0.000 1.024 114 V CA -0.383 61.858 62.300 -0.098 0.000 0.861 114 V CB 1.318 33.028 31.823 -0.188 0.000 0.985 114 V HN 0.892 nan 8.190 nan 0.000 0.436 115 G N 2.814 111.368 108.800 -0.410 0.000 2.415 115 G HA2 0.425 4.386 3.960 0.000 0.000 0.317 115 G HA3 0.425 4.386 3.960 0.000 0.000 0.317 115 G C -0.513 174.098 174.900 -0.481 0.000 1.152 115 G CA -0.479 44.114 45.100 -0.846 0.000 0.956 115 G HN 0.651 nan 8.290 nan 0.000 0.458 116 N N 1.620 120.064 118.700 -0.427 0.000 2.479 116 N HA 0.305 5.045 4.740 0.000 0.000 0.285 116 N C -0.315 175.104 175.510 -0.152 0.000 1.075 116 N CA -0.409 52.505 53.050 -0.226 0.000 0.967 116 N CB 1.294 39.681 38.487 -0.165 0.000 1.137 116 N HN 0.371 nan 8.380 nan 0.000 0.472 117 K N 3.092 123.431 120.400 -0.102 0.000 2.270 117 K HA 0.449 4.769 4.320 0.000 0.000 0.255 117 K C -1.505 175.072 176.600 -0.039 0.000 0.936 117 K CA -0.726 55.526 56.287 -0.058 0.000 0.809 117 K CB 0.973 33.444 32.500 -0.048 0.000 1.131 117 K HN 0.642 nan 8.250 nan 0.000 0.427 118 C N 4.709 123.996 119.300 -0.021 0.000 2.301 118 C HA 0.263 4.723 4.460 0.000 0.000 0.323 118 C C 1.342 176.328 174.990 -0.007 0.000 1.265 118 C CA -0.612 58.398 59.018 -0.014 0.000 1.503 118 C CB 0.034 27.771 27.740 -0.005 0.000 2.195 118 C HN 1.015 nan 8.230 nan 0.000 0.477 119 D N 2.597 122.991 120.400 -0.009 0.000 2.315 119 D HA -0.122 4.518 4.640 0.000 0.000 0.211 119 D C 1.652 177.952 176.300 -0.000 0.000 0.977 119 D CA 1.331 55.328 54.000 -0.005 0.000 0.894 119 D CB 0.400 41.197 40.800 -0.005 0.000 0.910 119 D HN 0.755 nan 8.370 nan 0.000 0.490 120 L N 0.486 121.709 121.223 0.001 0.000 1.988 120 L HA -0.050 4.290 4.340 0.000 0.000 0.207 120 L C 1.670 178.543 176.870 0.006 0.000 1.071 120 L CA 0.849 55.692 54.840 0.004 0.000 0.744 120 L CB -0.512 41.550 42.059 0.006 0.000 0.893 120 L HN -0.072 nan 8.230 nan 0.000 0.433 121 A N -0.326 122.499 122.820 0.009 0.000 2.239 121 A HA 0.683 5.003 4.320 0.000 0.000 0.303 121 A C -0.111 177.479 177.584 0.011 0.000 1.114 121 A CA -0.015 52.029 52.037 0.012 0.000 0.871 121 A CB 0.328 19.339 19.000 0.017 0.000 1.201 121 A HN 0.217 nan 8.150 nan 0.000 0.506 122 A N -0.147 122.680 122.820 0.012 0.000 2.310 122 A HA 0.572 4.892 4.320 0.000 0.000 0.299 122 A C 0.523 178.114 177.584 0.013 0.000 1.147 122 A CA -0.573 51.470 52.037 0.010 0.000 0.818 122 A CB 0.174 19.178 19.000 0.008 0.000 1.096 122 A HN 0.857 nan 8.150 nan 0.000 0.495 123 R N 1.122 121.628 120.500 0.010 0.000 2.489 123 R HA 0.194 4.534 4.340 0.000 0.000 0.287 123 R C 0.566 176.867 176.300 0.002 0.000 1.053 123 R CA 1.047 57.154 56.100 0.011 0.000 1.036 123 R CB 0.304 30.609 30.300 0.008 0.000 0.966 123 R HN 0.839 nan 8.270 nan 0.000 0.432 124 T N -0.288 114.267 114.554 0.001 0.000 3.043 124 T HA 0.189 4.539 4.350 0.000 0.000 0.272 124 T C -0.103 174.558 174.700 -0.066 0.000 0.990 124 T CA -0.314 61.776 62.100 -0.017 0.000 0.897 124 T CB 0.562 69.432 68.868 0.004 0.000 1.111 124 T HN 0.214 nan 8.240 nan 0.000 0.529 125 V N 2.850 122.710 119.914 -0.089 0.000 2.380 125 V HA 0.444 4.564 4.120 0.000 0.000 0.286 125 V C -0.549 175.447 176.094 -0.163 0.000 1.015 125 V CA -1.043 61.108 62.300 -0.249 0.000 0.834 125 V CB 1.511 33.089 31.823 -0.408 0.000 1.009 125 V HN 0.300 nan 8.190 nan 0.000 0.428 126 E N 2.198 122.300 120.200 -0.164 0.000 2.390 126 E HA 0.167 4.517 4.350 0.000 0.000 0.261 126 E C 1.387 177.930 176.600 -0.096 0.000 1.076 126 E CA 0.236 56.582 56.400 -0.091 0.000 0.905 126 E CB 1.340 30.996 29.700 -0.073 0.000 0.984 126 E HN 0.746 nan 8.360 nan 0.000 0.427 127 S N 2.698 118.392 115.700 -0.010 0.000 2.374 127 S HA -0.292 4.178 4.470 0.000 0.000 0.227 127 S C 1.790 176.354 174.600 -0.061 0.000 1.037 127 S CA 1.428 59.653 58.200 0.043 0.000 1.024 127 S CB -0.179 63.095 63.200 0.123 0.000 0.861 127 S HN 0.402 nan 8.310 nan 0.000 0.456 128 R N 2.484 122.951 120.500 -0.054 0.000 2.083 128 R HA -0.161 4.179 4.340 0.000 0.000 0.237 128 R C 2.577 178.812 176.300 -0.108 0.000 1.137 128 R CA 2.265 58.326 56.100 -0.064 0.000 0.951 128 R CB -0.967 29.308 30.300 -0.042 0.000 0.851 128 R HN 0.830 nan 8.270 nan 0.000 0.434 129 Q N -1.188 118.530 119.800 -0.136 0.000 2.226 129 Q HA -0.028 4.312 4.340 0.000 0.000 0.204 129 Q C 1.837 177.771 176.000 -0.110 0.000 0.975 129 Q CA 1.506 57.235 55.803 -0.124 0.000 0.866 129 Q CB -0.272 28.382 28.738 -0.139 0.000 0.915 129 Q HN 0.352 nan 8.270 nan 0.000 0.440 130 A N 0.629 123.273 122.820 -0.293 0.000 2.021 130 A HA -0.126 4.194 4.320 0.000 0.000 0.216 130 A C 2.055 179.331 177.584 -0.513 0.000 1.163 130 A CA 1.086 52.907 52.037 -0.359 0.000 0.676 130 A CB -0.226 18.388 19.000 -0.643 0.000 0.818 130 A HN 0.321 nan 8.150 nan 0.000 0.453 131 Q N 0.394 119.943 119.800 -0.418 0.000 2.046 131 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 131 Q C 1.319 177.252 176.000 -0.111 0.000 0.975 131 Q CA 1.956 57.638 55.803 -0.202 0.000 0.836 131 Q CB -0.180 28.520 28.738 -0.062 0.000 0.896 131 Q HN 0.567 nan 8.270 nan 0.000 0.428 132 D N -0.271 120.067 120.400 -0.104 0.000 2.117 132 D HA -0.160 4.480 4.640 0.000 0.000 0.197 132 D C 1.758 177.973 176.300 -0.141 0.000 0.987 132 D CA 0.850 54.795 54.000 -0.091 0.000 0.829 132 D CB -0.222 40.532 40.800 -0.076 0.000 0.961 132 D HN 0.233 nan 8.370 nan 0.000 0.460 133 L N 0.702 121.828 121.223 -0.162 0.000 2.083 133 L HA -0.048 4.292 4.340 0.000 0.000 0.209 133 L C 2.074 178.704 176.870 -0.399 0.000 1.083 133 L CA 1.596 56.243 54.840 -0.321 0.000 0.752 133 L CB -0.573 41.343 42.059 -0.237 0.000 0.899 133 L HN -0.035 nan 8.230 nan 0.000 0.433 134 A N -0.382 122.349 122.820 -0.148 0.000 1.930 134 A HA -0.224 4.096 4.320 0.000 0.000 0.217 134 A C 2.516 180.100 177.584 0.001 0.000 1.175 134 A CA 1.630 53.671 52.037 0.008 0.000 0.627 134 A CB -0.606 18.472 19.000 0.129 0.000 0.815 134 A HN 0.509 nan 8.150 nan 0.000 0.443 135 R N 0.408 120.886 120.500 -0.038 0.000 2.115 135 R HA -0.101 4.239 4.340 0.000 0.000 0.230 135 R C 2.249 178.529 176.300 -0.034 0.000 1.111 135 R CA 1.767 57.860 56.100 -0.012 0.000 0.976 135 R CB -0.278 30.014 30.300 -0.013 0.000 0.870 135 R HN 0.605 nan 8.270 nan 0.000 0.445 136 S N -0.836 114.782 115.700 -0.136 0.000 2.453 136 S HA -0.095 4.375 4.470 0.000 0.000 0.231 136 S C 1.165 175.767 174.600 0.004 0.000 1.005 136 S CA 0.450 58.573 58.200 -0.128 0.000 0.949 136 S CB -0.160 62.896 63.200 -0.240 0.000 0.774 136 S HN 0.401 nan 8.310 nan 0.000 0.510 137 Y N 1.555 121.876 120.300 0.034 0.000 2.478 137 Y HA 0.424 4.974 4.550 0.000 0.000 0.261 137 Y C 1.923 177.847 175.900 0.040 0.000 1.127 137 Y CA -1.010 57.111 58.100 0.036 0.000 1.288 137 Y CB -0.661 37.820 38.460 0.036 0.000 1.084 137 Y HN 0.389 nan 8.280 nan 0.000 0.530 138 G N 1.701 110.605 108.800 0.172 0.000 2.225 138 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 138 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 138 G C 0.057 175.036 174.900 0.132 0.000 1.060 138 G CA 0.530 45.704 45.100 0.123 0.000 0.833 138 G HN 0.496 nan 8.290 nan 0.000 0.498 139 I N -3.686 116.979 120.570 0.157 0.000 2.934 139 I HA 0.840 5.010 4.170 0.000 0.000 0.306 139 I C -2.671 173.538 176.117 0.153 0.000 1.110 139 I CA -3.409 57.982 61.300 0.152 0.000 1.019 139 I CB 2.072 40.178 38.000 0.177 0.000 1.227 139 I HN -0.113 nan 8.210 nan 0.000 0.434 140 P HA 0.179 nan 4.420 nan 0.000 0.274 140 P C -1.757 175.669 177.300 0.211 0.000 1.231 140 P CA 0.192 63.376 63.100 0.140 0.000 0.790 140 P CB 0.226 31.978 31.700 0.086 0.000 0.951 141 Y N 2.548 122.891 120.300 0.072 0.000 2.393 141 Y HA 0.656 5.206 4.550 0.000 0.000 0.341 141 Y C -1.115 174.813 175.900 0.047 0.000 0.988 141 Y CA -1.106 57.046 58.100 0.088 0.000 1.078 141 Y CB 0.946 39.473 38.460 0.111 0.000 1.203 141 Y HN 0.187 nan 8.280 nan 0.000 0.453 142 I N 5.893 126.106 120.570 -0.596 0.000 2.500 142 I HA 0.292 4.462 4.170 0.000 0.000 0.286 142 I C -0.770 174.920 176.117 -0.712 0.000 1.063 142 I CA -0.703 60.264 61.300 -0.555 0.000 1.062 142 I CB 1.908 39.745 38.000 -0.271 0.000 1.223 142 I HN 0.537 nan 8.210 nan 0.000 0.435 143 E N 4.180 123.995 120.200 -0.642 0.000 2.266 143 E HA 0.541 4.891 4.350 0.000 0.000 0.277 143 E C -0.448 175.999 176.600 -0.255 0.000 1.018 143 E CA -0.310 55.835 56.400 -0.425 0.000 0.840 143 E CB 2.080 31.625 29.700 -0.259 0.000 1.082 143 E HN 0.676 nan 8.360 nan 0.000 0.395 144 T N -1.192 113.239 114.554 -0.206 0.000 2.883 144 T HA 0.425 4.776 4.350 0.000 0.000 0.301 144 T C -0.567 174.066 174.700 -0.111 0.000 1.158 144 T CA -0.875 61.137 62.100 -0.147 0.000 1.007 144 T CB 1.811 70.592 68.868 -0.146 0.000 1.186 144 T HN 0.211 nan 8.240 nan 0.000 0.499 145 S N -0.076 115.575 115.700 -0.082 0.000 2.454 145 S HA 0.637 5.108 4.470 0.000 0.000 0.306 145 S C 1.141 175.707 174.600 -0.055 0.000 1.100 145 S CA -0.221 57.942 58.200 -0.061 0.000 1.087 145 S CB 0.849 64.022 63.200 -0.045 0.000 1.019 145 S HN 1.119 nan 8.310 nan 0.000 0.480 146 A N 4.388 127.177 122.820 -0.050 0.000 2.123 146 A HA 0.162 4.482 4.320 0.000 0.000 0.214 146 A C 1.877 179.439 177.584 -0.037 0.000 1.152 146 A CA 0.622 52.631 52.037 -0.047 0.000 0.728 146 A CB -0.200 18.774 19.000 -0.044 0.000 0.814 146 A HN 0.801 nan 8.150 nan 0.000 0.464 147 K N -0.213 120.169 120.400 -0.029 0.000 2.284 147 K HA -0.039 4.282 4.320 0.000 0.000 0.198 147 K C 1.398 177.990 176.600 -0.014 0.000 1.048 147 K CA 1.534 57.809 56.287 -0.019 0.000 0.987 147 K CB 0.132 32.624 32.500 -0.014 0.000 0.800 147 K HN 0.499 nan 8.250 nan 0.000 0.486 148 T N -3.120 111.423 114.554 -0.018 0.000 3.040 148 T HA 0.226 4.577 4.350 0.000 0.000 0.266 148 T C 0.701 175.392 174.700 -0.015 0.000 1.005 148 T CA -0.274 61.820 62.100 -0.011 0.000 0.906 148 T CB 0.276 69.138 68.868 -0.010 0.000 1.082 148 T HN 0.315 nan 8.240 nan 0.000 0.531 149 R N 0.515 120.996 120.500 -0.031 0.000 3.977 149 R HA -0.167 4.173 4.340 0.000 0.000 0.428 149 R C -0.586 175.686 176.300 -0.046 0.000 1.079 149 R CA 0.752 56.826 56.100 -0.043 0.000 1.269 149 R CB -1.763 28.509 30.300 -0.047 0.000 1.856 149 R HN 0.647 nan 8.270 nan 0.000 0.551 150 Q N -0.488 119.288 119.800 -0.041 0.000 2.289 150 Q HA 0.252 4.592 4.340 0.000 0.000 0.273 150 Q C 1.280 177.240 176.000 -0.067 0.000 1.029 150 Q CA 1.075 56.850 55.803 -0.046 0.000 0.896 150 Q CB 0.878 29.593 28.738 -0.039 0.000 1.182 150 Q HN 0.484 nan 8.270 nan 0.000 0.385 151 G N 1.250 110.005 108.800 -0.076 0.000 2.268 151 G HA2 -0.333 3.627 3.960 0.000 0.000 0.240 151 G HA3 -0.333 3.627 3.960 0.000 0.000 0.240 151 G C 0.851 175.692 174.900 -0.098 0.000 1.010 151 G CA 0.265 45.306 45.100 -0.098 0.000 0.618 151 G HN 0.495 nan 8.290 nan 0.000 0.516 152 V N 1.150 121.021 119.914 -0.072 0.000 2.252 152 V HA -0.241 3.879 4.120 0.000 0.000 0.249 152 V C 2.663 178.767 176.094 0.017 0.000 1.056 152 V CA 3.010 65.304 62.300 -0.010 0.000 1.022 152 V CB -0.620 31.203 31.823 -0.001 0.000 0.641 152 V HN 0.630 nan 8.190 nan 0.000 0.445 153 E N -0.167 119.948 120.200 -0.142 0.000 2.023 153 E HA -0.295 4.055 4.350 0.000 0.000 0.196 153 E C 2.099 178.496 176.600 -0.337 0.000 1.003 153 E CA 1.602 57.766 56.400 -0.394 0.000 0.809 153 E CB -0.442 28.902 29.700 -0.594 0.000 0.755 153 E HN 0.590 nan 8.360 nan 0.000 0.449 154 D N 0.541 120.812 120.400 -0.215 0.000 2.170 154 D HA -0.222 4.418 4.640 0.000 0.000 0.193 154 D C 1.837 178.102 176.300 -0.060 0.000 1.004 154 D CA 1.812 55.752 54.000 -0.100 0.000 0.860 154 D CB -0.194 40.557 40.800 -0.083 0.000 0.931 154 D HN 0.183 nan 8.370 nan 0.000 0.448 155 A N -0.620 122.140 122.820 -0.100 0.000 1.851 155 A HA -0.165 4.155 4.320 0.000 0.000 0.216 155 A C 2.334 179.820 177.584 -0.163 0.000 1.195 155 A CA 1.678 53.610 52.037 -0.175 0.000 0.622 155 A CB -1.279 17.549 19.000 -0.286 0.000 0.831 155 A HN 0.326 nan 8.150 nan 0.000 0.444 156 F N -1.696 118.223 119.950 -0.051 0.000 2.113 156 F HA -0.136 4.391 4.527 0.000 0.000 0.297 156 F C 2.383 178.272 175.800 0.149 0.000 1.103 156 F CA 1.429 59.446 58.000 0.028 0.000 1.248 156 F CB -0.706 38.314 39.000 0.033 0.000 0.999 156 F HN 0.243 nan 8.300 nan 0.000 0.475 157 Y N 0.407 120.788 120.300 0.134 0.000 2.207 157 Y HA -0.206 4.344 4.550 0.000 0.000 0.287 157 Y C 2.704 178.599 175.900 -0.007 0.000 1.156 157 Y CA 1.221 59.347 58.100 0.044 0.000 1.182 157 Y CB -1.901 36.580 38.460 0.034 0.000 0.979 157 Y HN 0.036 nan 8.280 nan 0.000 0.521 158 T N 0.723 115.366 114.554 0.148 0.000 2.720 158 T HA -0.184 4.166 4.350 0.000 0.000 0.268 158 T C 2.087 176.797 174.700 0.016 0.000 1.037 158 T CA 1.355 63.489 62.100 0.057 0.000 1.144 158 T CB -0.689 68.192 68.868 0.021 0.000 0.864 158 T HN 0.185 nan 8.240 nan 0.000 0.444 159 L N 1.342 122.565 121.223 -0.001 0.000 2.046 159 L HA -0.037 4.303 4.340 0.000 0.000 0.208 159 L C 2.410 179.223 176.870 -0.095 0.000 1.077 159 L CA 1.445 56.263 54.840 -0.037 0.000 0.747 159 L CB -0.795 41.232 42.059 -0.054 0.000 0.896 159 L HN 0.074 nan 8.230 nan 0.000 0.432 160 V N 0.047 119.886 119.914 -0.125 0.000 2.287 160 V HA -0.316 3.804 4.120 0.000 0.000 0.248 160 V C 2.730 178.655 176.094 -0.282 0.000 1.053 160 V CA 2.202 64.288 62.300 -0.356 0.000 1.027 160 V CB -0.654 30.961 31.823 -0.347 0.000 0.646 160 V HN 0.479 nan 8.190 nan 0.000 0.447 161 R N -0.295 120.131 120.500 -0.125 0.000 2.105 161 R HA -0.156 4.184 4.340 0.000 0.000 0.239 161 R C 2.279 178.559 176.300 -0.033 0.000 1.135 161 R CA 1.366 57.429 56.100 -0.062 0.000 0.967 161 R CB -0.344 29.949 30.300 -0.011 0.000 0.861 161 R HN 0.518 nan 8.270 nan 0.000 0.442 162 E N 0.687 120.872 120.200 -0.026 0.000 2.153 162 E HA -0.153 4.198 4.350 0.000 0.000 0.194 162 E C 2.023 178.637 176.600 0.023 0.000 0.988 162 E CA 1.011 57.421 56.400 0.016 0.000 0.811 162 E CB -0.039 29.674 29.700 0.022 0.000 0.746 162 E HN 0.435 nan 8.360 nan 0.000 0.466 163 I N 0.325 120.861 120.570 -0.057 0.000 2.233 163 I HA -0.207 3.963 4.170 0.000 0.000 0.243 163 I C 2.565 178.708 176.117 0.043 0.000 1.093 163 I CA 0.776 62.046 61.300 -0.050 0.000 1.380 163 I CB -0.227 37.676 38.000 -0.162 0.000 1.067 163 I HN -0.025 nan 8.210 nan 0.000 0.413 164 R N 0.865 121.364 120.500 -0.001 0.000 2.083 164 R HA -0.175 4.166 4.340 0.000 0.000 0.237 164 R C 1.747 178.097 176.300 0.082 0.000 1.137 164 R CA 1.285 57.423 56.100 0.064 0.000 0.951 164 R CB -0.308 30.013 30.300 0.034 0.000 0.851 164 R HN 0.459 nan 8.270 nan 0.000 0.434 165 Q N -0.019 119.823 119.800 0.069 0.000 2.344 165 Q HA -0.007 4.333 4.340 0.000 0.000 0.212 165 Q C 0.086 176.147 176.000 0.102 0.000 0.943 165 Q CA 0.147 55.992 55.803 0.069 0.000 0.955 165 Q CB 0.042 28.810 28.738 0.050 0.000 1.000 165 Q HN 0.327 nan 8.270 nan 0.000 0.488 166 H N 0.000 119.086 119.070 0.027 0.000 2.539 166 H HA 0.000 4.556 4.556 0.000 0.000 0.296 166 H CA 0.000 56.067 56.048 0.032 0.000 1.023 166 H CB 0.000 29.784 29.762 0.036 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496