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 3i1p_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.614 32.600 0.022 0.000 1.302 2 Q N 1.084 120.883 119.800 -0.002 0.000 2.083 2 Q HA 0.131 4.471 4.340 -0.000 0.000 0.198 2 Q C 0.582 176.562 176.000 -0.033 0.000 0.969 2 Q CA 1.502 57.297 55.803 -0.013 0.000 0.838 2 Q CB -0.422 28.310 28.738 -0.009 0.000 0.900 2 Q HN 1.309 nan 8.270 nan 0.000 0.436 3 V N -0.249 119.645 119.914 -0.033 0.000 4.128 3 V HA -0.247 3.873 4.120 -0.000 0.000 0.520 3 V C -0.033 175.998 176.094 -0.105 0.000 0.715 3 V CA 0.099 62.364 62.300 -0.058 0.000 2.010 3 V CB -1.471 30.321 31.823 -0.052 0.000 2.370 3 V HN 0.156 nan 8.190 nan 0.000 0.514 4 I N 5.389 125.866 120.570 -0.155 0.000 2.577 4 I HA 0.553 4.723 4.170 -0.000 0.000 0.300 4 I C 0.838 176.790 176.117 -0.274 0.000 0.990 4 I CA -0.825 60.328 61.300 -0.245 0.000 1.283 4 I CB 1.336 39.102 38.000 -0.389 0.000 1.411 4 I HN 0.635 nan 8.210 nan 0.000 0.515 5 L N 4.083 125.153 121.223 -0.256 0.000 2.490 5 L HA 0.213 4.553 4.340 -0.000 0.000 0.245 5 L C 0.346 177.085 176.870 -0.217 0.000 1.185 5 L CA -0.326 54.389 54.840 -0.207 0.000 0.813 5 L CB 0.355 42.320 42.059 -0.156 0.000 1.233 5 L HN 0.503 nan 8.230 nan 0.000 0.489 6 L N -1.066 120.071 121.223 -0.142 0.000 3.360 6 L HA 0.270 4.610 4.340 -0.000 0.000 0.303 6 L C -0.075 176.758 176.870 -0.062 0.000 1.218 6 L CA 0.483 55.270 54.840 -0.090 0.000 1.059 6 L CB 0.165 42.190 42.059 -0.057 0.000 1.468 6 L HN 0.526 nan 8.230 nan 0.000 0.614 7 D N -1.074 119.283 120.400 -0.072 0.000 3.389 7 D HA 0.277 4.917 4.640 -0.000 0.000 0.214 7 D C 0.872 177.145 176.300 -0.045 0.000 1.412 7 D CA 0.084 54.055 54.000 -0.048 0.000 1.099 7 D CB 0.649 41.423 40.800 -0.043 0.000 1.232 7 D HN -0.067 nan 8.370 nan 0.000 0.604 8 K N -0.480 119.902 120.400 -0.030 0.000 2.436 8 K HA 0.448 4.768 4.320 -0.000 0.000 0.198 8 K C 0.142 176.732 176.600 -0.016 0.000 1.174 8 K CA -0.137 56.137 56.287 -0.022 0.000 0.951 8 K CB 0.423 32.918 32.500 -0.009 0.000 1.040 8 K HN 0.131 nan 8.250 nan 0.000 0.536 9 V N 0.579 120.491 119.914 -0.003 0.000 3.713 9 V HA -0.256 3.864 4.120 -0.000 0.000 0.529 9 V C 1.449 177.574 176.094 0.052 0.000 0.682 9 V CA 0.196 62.510 62.300 0.023 0.000 2.089 9 V CB -1.393 30.410 31.823 -0.033 0.000 2.494 9 V HN 0.662 nan 8.190 nan 0.000 0.516 10 A N 2.878 125.758 122.820 0.101 0.000 3.002 10 A HA -0.059 4.261 4.320 -0.000 0.000 0.169 10 A C 1.125 178.747 177.584 0.064 0.000 0.967 10 A CA 1.691 53.784 52.037 0.094 0.000 1.052 10 A CB -0.401 18.678 19.000 0.131 0.000 0.833 10 A HN 1.022 nan 8.150 nan 0.000 0.565 11 N N 0.107 118.850 118.700 0.072 0.000 2.322 11 N HA 0.285 5.025 4.740 -0.000 0.000 0.216 11 N C -1.139 174.396 175.510 0.042 0.000 1.144 11 N CA 0.368 53.447 53.050 0.047 0.000 0.830 11 N CB -0.126 38.386 38.487 0.041 0.000 1.034 11 N HN 0.486 nan 8.380 nan 0.000 0.484 12 L N -4.086 117.161 121.223 0.040 0.000 2.591 12 L HA 0.691 5.031 4.340 -0.000 0.000 0.257 12 L C -0.162 176.706 176.870 -0.003 0.000 0.935 12 L CA -1.015 53.837 54.840 0.021 0.000 0.873 12 L CB 1.101 43.180 42.059 0.034 0.000 1.397 12 L HN -0.002 nan 8.230 nan 0.000 0.414 13 G N 0.925 109.716 108.800 -0.016 0.000 2.777 13 G HA2 0.222 4.182 3.960 -0.000 0.000 0.686 13 G HA3 0.222 4.182 3.960 -0.000 0.000 0.686 13 G C -0.497 174.384 174.900 -0.031 0.000 1.177 13 G CA -0.322 44.757 45.100 -0.035 0.000 0.775 13 G HN 1.001 nan 8.290 nan 0.000 0.613 14 S N 2.605 118.282 115.700 -0.038 0.000 2.539 14 S HA 0.538 5.008 4.470 -0.000 0.000 0.235 14 S C 0.404 174.979 174.600 -0.041 0.000 1.326 14 S CA -0.544 57.637 58.200 -0.032 0.000 1.183 14 S CB 0.587 63.774 63.200 -0.022 0.000 1.073 14 S HN 1.593 nan 8.310 nan 0.000 0.480 15 L N 1.695 122.890 121.223 -0.047 0.000 3.671 15 L HA -0.178 4.162 4.340 -0.000 0.000 0.609 15 L C 0.891 177.720 176.870 -0.068 0.000 1.251 15 L CA 1.211 56.022 54.840 -0.049 0.000 0.934 15 L CB -2.461 39.579 42.059 -0.031 0.000 1.496 15 L HN 1.114 nan 8.230 nan 0.000 0.854 16 G N 0.034 108.770 108.800 -0.107 0.000 2.414 16 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.256 16 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.256 16 G C -0.102 174.706 174.900 -0.154 0.000 1.128 16 G CA 0.118 45.119 45.100 -0.165 0.000 0.944 16 G HN 0.528 nan 8.290 nan 0.000 0.500 17 D N -0.455 119.863 120.400 -0.138 0.000 2.299 17 D HA 0.467 5.107 4.640 -0.000 0.000 0.243 17 D C 0.228 176.456 176.300 -0.120 0.000 0.982 17 D CA -0.381 53.555 54.000 -0.106 0.000 0.924 17 D CB 1.163 41.921 40.800 -0.071 0.000 1.238 17 D HN 0.235 nan 8.370 nan 0.000 0.484 18 Q N 1.494 121.240 119.800 -0.089 0.000 2.456 18 Q HA 0.391 4.731 4.340 -0.000 0.000 0.234 18 Q C -0.962 175.007 176.000 -0.053 0.000 1.061 18 Q CA -0.584 55.173 55.803 -0.077 0.000 0.896 18 Q CB 0.577 29.282 28.738 -0.055 0.000 1.233 18 Q HN 0.386 nan 8.270 nan 0.000 0.506 19 V N 1.348 121.228 119.914 -0.057 0.000 2.483 19 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 19 V C -0.140 175.938 176.094 -0.026 0.000 1.035 19 V CA -1.058 61.220 62.300 -0.036 0.000 0.896 19 V CB 1.656 33.458 31.823 -0.036 0.000 0.986 19 V HN 0.716 nan 8.190 nan 0.000 0.447 20 N N 2.849 121.544 118.700 -0.009 0.000 2.405 20 N HA 0.330 5.070 4.740 -0.000 0.000 0.260 20 N C -0.859 174.662 175.510 0.018 0.000 1.152 20 N CA -0.062 52.990 53.050 0.003 0.000 0.948 20 N CB 1.382 39.873 38.487 0.007 0.000 1.111 20 N HN 0.699 nan 8.380 nan 0.000 0.485 21 V N 3.386 123.314 119.914 0.024 0.000 3.113 21 V HA 0.430 4.550 4.120 -0.000 0.000 0.316 21 V C -0.672 175.462 176.094 0.065 0.000 1.125 21 V CA -0.861 61.476 62.300 0.061 0.000 1.026 21 V CB 2.120 33.979 31.823 0.061 0.000 1.080 21 V HN 0.676 nan 8.190 nan 0.000 0.444 22 K N 2.477 122.934 120.400 0.094 0.000 2.098 22 K HA 0.669 4.989 4.320 -0.000 0.000 0.257 22 K C 0.590 177.243 176.600 0.088 0.000 0.999 22 K CA 0.147 56.479 56.287 0.074 0.000 0.924 22 K CB 1.344 33.880 32.500 0.060 0.000 1.028 22 K HN 0.673 nan 8.250 nan 0.000 0.466 23 A N 1.943 124.801 122.820 0.063 0.000 2.259 23 A HA -0.032 4.288 4.320 -0.000 0.000 0.212 23 A C 1.543 179.175 177.584 0.080 0.000 1.178 23 A CA 1.388 53.462 52.037 0.062 0.000 0.734 23 A CB -0.997 18.028 19.000 0.043 0.000 0.774 23 A HN 0.956 nan 8.150 nan 0.000 0.481 24 G N -1.534 107.326 108.800 0.100 0.000 2.664 24 G HA2 0.020 3.980 3.960 -0.000 0.000 0.216 24 G HA3 0.020 3.980 3.960 -0.000 0.000 0.216 24 G C 1.317 176.331 174.900 0.189 0.000 1.243 24 G CA 0.670 45.834 45.100 0.106 0.000 0.859 24 G HN 0.279 nan 8.290 nan 0.000 0.574 25 Y N 2.088 122.423 120.300 0.058 0.000 1.980 25 Y HA -0.218 4.332 4.550 -0.000 0.000 0.249 25 Y C 2.125 178.110 175.900 0.142 0.000 1.215 25 Y CA 0.570 58.734 58.100 0.107 0.000 1.075 25 Y CB -1.062 37.449 38.460 0.084 0.000 0.894 25 Y HN 0.277 nan 8.280 nan 0.000 0.503 26 A N -0.318 122.646 122.820 0.240 0.000 2.425 26 A HA 0.458 4.778 4.320 -0.000 0.000 0.249 26 A C 0.957 178.602 177.584 0.102 0.000 1.084 26 A CA 0.361 52.458 52.037 0.099 0.000 0.781 26 A CB 0.134 19.152 19.000 0.029 0.000 1.019 26 A HN 0.525 nan 8.150 nan 0.000 0.490 27 R N -0.036 120.506 120.500 0.070 0.000 3.872 27 R HA -0.164 4.176 4.340 -0.000 0.000 0.341 27 R C 0.224 176.574 176.300 0.083 0.000 1.172 27 R CA 1.953 58.089 56.100 0.060 0.000 0.901 27 R CB -2.294 28.036 30.300 0.049 0.000 1.422 27 R HN 1.004 nan 8.270 nan 0.000 0.523 28 N N -3.662 115.116 118.700 0.129 0.000 1.963 28 N HA 0.137 4.877 4.740 -0.000 0.000 0.244 28 N C 0.297 175.959 175.510 0.253 0.000 1.288 28 N CA 0.554 53.697 53.050 0.155 0.000 0.800 28 N CB 0.283 38.856 38.487 0.145 0.000 1.293 28 N HN 0.081 nan 8.380 nan 0.000 0.483 29 F N 0.730 120.742 119.950 0.103 0.000 1.832 29 F HA 0.384 4.911 4.527 -0.000 0.000 0.236 29 F C 0.948 176.791 175.800 0.073 0.000 1.180 29 F CA -0.095 57.976 58.000 0.118 0.000 1.297 29 F CB -0.272 38.862 39.000 0.223 0.000 1.748 29 F HN -0.238 nan 8.300 nan 0.000 0.453 30 L N 0.446 121.685 121.223 0.027 0.000 2.189 30 L HA -0.193 4.147 4.340 -0.000 0.000 0.214 30 L C 1.864 178.620 176.870 -0.190 0.000 1.097 30 L CA 1.224 55.936 54.840 -0.212 0.000 0.764 30 L CB -0.744 41.190 42.059 -0.209 0.000 0.900 30 L HN 0.208 nan 8.230 nan 0.000 0.436 31 V N -0.725 119.130 119.914 -0.099 0.000 2.521 31 V HA -0.005 4.115 4.120 -0.000 0.000 0.239 31 V C -0.457 175.592 176.094 -0.076 0.000 1.053 31 V CA 0.928 63.186 62.300 -0.071 0.000 1.073 31 V CB -0.986 30.824 31.823 -0.021 0.000 0.746 31 V HN 0.273 nan 8.190 nan 0.000 0.476 32 P HA -0.110 nan 4.420 nan 0.000 0.223 32 P C 1.198 178.444 177.300 -0.090 0.000 1.151 32 P CA 0.989 64.062 63.100 -0.044 0.000 0.787 32 P CB 0.083 31.783 31.700 -0.000 0.000 0.788 33 Q N -0.121 119.562 119.800 -0.195 0.000 2.204 33 Q HA 0.329 4.669 4.340 -0.000 0.000 0.209 33 Q C 0.507 176.371 176.000 -0.227 0.000 0.861 33 Q CA -0.013 55.634 55.803 -0.259 0.000 0.971 33 Q CB -1.003 27.405 28.738 -0.549 0.000 1.095 33 Q HN 0.089 nan 8.270 nan 0.000 0.486 34 G N 1.865 110.569 108.800 -0.158 0.000 2.334 34 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.279 34 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.279 34 G C 0.313 175.129 174.900 -0.140 0.000 0.918 34 G CA 0.688 45.720 45.100 -0.114 0.000 1.314 34 G HN 0.314 nan 8.290 nan 0.000 0.463 35 K N -0.792 119.501 120.400 -0.178 0.000 2.481 35 K HA 0.584 4.904 4.320 -0.000 0.000 0.210 35 K C 0.702 177.208 176.600 -0.156 0.000 1.161 35 K CA 0.811 56.989 56.287 -0.181 0.000 1.023 35 K CB 1.393 33.732 32.500 -0.270 0.000 0.971 35 K HN 1.413 nan 8.250 nan 0.000 0.577 36 A N 0.452 123.189 122.820 -0.139 0.000 2.567 36 A HA 0.509 4.829 4.320 -0.000 0.000 0.291 36 A C -1.783 175.746 177.584 -0.093 0.000 1.048 36 A CA -0.589 51.366 52.037 -0.137 0.000 0.661 36 A CB 1.349 20.251 19.000 -0.163 0.000 1.288 36 A HN -0.098 nan 8.150 nan 0.000 0.424 37 V N 1.042 120.899 119.914 -0.096 0.000 2.604 37 V HA 0.760 4.880 4.120 -0.000 0.000 0.305 37 V C -2.760 173.319 176.094 -0.024 0.000 1.043 37 V CA -2.426 59.860 62.300 -0.024 0.000 0.888 37 V CB 1.978 33.832 31.823 0.052 0.000 0.995 37 V HN 0.693 nan 8.190 nan 0.000 0.429 38 P HA 0.163 nan 4.420 nan 0.000 0.262 38 P C -0.274 177.045 177.300 0.032 0.000 1.199 38 P CA 0.164 63.271 63.100 0.013 0.000 0.763 38 P CB 0.629 32.342 31.700 0.023 0.000 0.790 39 A N 3.418 126.248 122.820 0.017 0.000 3.092 39 A HA 0.070 4.390 4.320 -0.000 0.000 0.278 39 A C 1.349 178.964 177.584 0.052 0.000 1.956 39 A CA 0.361 52.419 52.037 0.036 0.000 1.501 39 A CB -1.304 17.704 19.000 0.013 0.000 0.977 39 A HN 0.585 nan 8.150 nan 0.000 0.607 40 T N -1.984 112.613 114.554 0.072 0.000 3.194 40 T HA 0.136 4.486 4.350 -0.000 0.000 0.251 40 T C 1.059 175.796 174.700 0.061 0.000 1.132 40 T CA 0.471 62.607 62.100 0.059 0.000 1.028 40 T CB -0.428 68.474 68.868 0.057 0.000 0.976 40 T HN 0.747 nan 8.240 nan 0.000 0.535 41 K N 0.109 120.555 120.400 0.077 0.000 4.770 41 K HA -0.347 3.973 4.320 -0.000 0.000 0.417 41 K C 1.503 178.147 176.600 0.073 0.000 0.474 41 K CA 1.935 58.265 56.287 0.072 0.000 1.797 41 K CB -1.442 31.086 32.500 0.047 0.000 1.001 41 K HN 0.454 nan 8.250 nan 0.000 0.567 42 K N 1.038 121.473 120.400 0.059 0.000 2.074 42 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 42 K C 1.444 178.080 176.600 0.061 0.000 1.048 42 K CA 2.151 58.463 56.287 0.043 0.000 0.926 42 K CB -0.032 32.483 32.500 0.024 0.000 0.713 42 K HN 0.250 nan 8.250 nan 0.000 0.444 43 N N 1.464 120.232 118.700 0.112 0.000 2.197 43 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 43 N C 1.999 177.691 175.510 0.303 0.000 1.030 43 N CA 1.428 54.585 53.050 0.179 0.000 0.851 43 N CB -0.463 38.229 38.487 0.342 0.000 1.003 43 N HN 0.459 nan 8.380 nan 0.000 0.430 44 I N 0.095 120.857 120.570 0.320 0.000 2.502 44 I HA -0.230 3.940 4.170 -0.000 0.000 0.258 44 I C 2.064 178.304 176.117 0.205 0.000 1.172 44 I CA 1.660 63.138 61.300 0.298 0.000 1.430 44 I CB -0.098 37.993 38.000 0.151 0.000 1.086 44 I HN -0.036 nan 8.210 nan 0.000 0.440 45 E N 1.688 121.972 120.200 0.139 0.000 2.016 45 E HA -0.211 4.139 4.350 -0.000 0.000 0.190 45 E C 1.613 178.268 176.600 0.093 0.000 0.985 45 E CA 1.398 57.858 56.400 0.099 0.000 0.802 45 E CB -0.465 29.284 29.700 0.081 0.000 0.762 45 E HN 0.603 nan 8.360 nan 0.000 0.448 46 F N -0.264 119.603 119.950 -0.139 0.000 2.703 46 F HA 0.108 4.635 4.527 -0.000 0.000 0.299 46 F C 0.079 175.608 175.800 -0.452 0.000 1.229 46 F CA 0.014 57.849 58.000 -0.275 0.000 1.430 46 F CB 0.090 38.879 39.000 -0.352 0.000 1.053 46 F HN 0.046 nan 8.300 nan 0.000 0.513 47 F N -1.353 118.548 119.950 -0.082 0.000 2.334 47 F HA 0.094 4.621 4.527 -0.000 0.000 0.269 47 F C 2.153 177.886 175.800 -0.112 0.000 0.879 47 F CA -0.050 57.871 58.000 -0.132 0.000 1.102 47 F CB -0.703 38.267 39.000 -0.051 0.000 1.032 47 F HN -0.204 nan 8.300 nan 0.000 0.782 48 E N 1.373 121.656 120.200 0.140 0.000 2.153 48 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 48 E C 2.158 178.766 176.600 0.012 0.000 0.988 48 E CA 1.175 57.612 56.400 0.061 0.000 0.811 48 E CB -0.120 29.614 29.700 0.058 0.000 0.746 48 E HN 0.278 nan 8.360 nan 0.000 0.466 49 A N 0.866 123.680 122.820 -0.010 0.000 1.908 49 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 49 A C 2.306 179.843 177.584 -0.078 0.000 1.181 49 A CA 1.811 53.827 52.037 -0.035 0.000 0.627 49 A CB -0.439 18.546 19.000 -0.025 0.000 0.818 49 A HN 0.146 nan 8.150 nan 0.000 0.445 50 R N -0.571 119.842 120.500 -0.145 0.000 2.090 50 R HA 0.055 4.395 4.340 -0.000 0.000 0.228 50 R C 2.235 178.494 176.300 -0.069 0.000 1.110 50 R CA 0.962 56.968 56.100 -0.157 0.000 0.973 50 R CB -0.224 29.919 30.300 -0.261 0.000 0.869 50 R HN 0.504 nan 8.270 nan 0.000 0.440 51 R N -0.844 119.636 120.500 -0.032 0.000 2.249 51 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 51 R C 1.067 177.358 176.300 -0.017 0.000 1.121 51 R CA 1.267 57.358 56.100 -0.014 0.000 0.997 51 R CB 0.027 30.327 30.300 -0.001 0.000 0.867 51 R HN 0.183 nan 8.270 nan 0.000 0.465 52 A N -0.509 122.298 122.820 -0.021 0.000 2.551 52 A HA 0.105 4.425 4.320 -0.000 0.000 0.252 52 A C 1.240 178.812 177.584 -0.019 0.000 1.199 52 A CA -0.442 51.586 52.037 -0.015 0.000 0.972 52 A CB 0.502 19.498 19.000 -0.008 0.000 1.153 52 A HN 0.039 nan 8.150 nan 0.000 0.559 53 E N 0.503 120.682 120.200 -0.034 0.000 2.402 53 E HA 0.027 4.377 4.350 -0.000 0.000 0.261 53 E C 1.624 178.208 176.600 -0.027 0.000 0.823 53 E CA 1.046 57.425 56.400 -0.034 0.000 1.205 53 E CB -0.319 29.345 29.700 -0.060 0.000 1.431 53 E HN 0.445 nan 8.360 nan 0.000 0.518 54 L N 1.102 122.303 121.223 -0.038 0.000 2.551 54 L HA -0.041 4.299 4.340 -0.000 0.000 0.230 54 L C 1.987 178.846 176.870 -0.017 0.000 1.163 54 L CA 1.653 56.479 54.840 -0.024 0.000 0.826 54 L CB -1.054 40.988 42.059 -0.029 0.000 0.943 54 L HN 0.191 nan 8.230 nan 0.000 0.452 55 E N 1.324 121.512 120.200 -0.020 0.000 2.011 55 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 55 E C 2.173 178.769 176.600 -0.006 0.000 0.979 55 E CA 1.366 57.759 56.400 -0.012 0.000 0.822 55 E CB -0.403 29.289 29.700 -0.014 0.000 0.782 55 E HN 0.375 nan 8.360 nan 0.000 0.459 56 A N 0.259 123.075 122.820 -0.006 0.000 2.167 56 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 56 A C 1.786 179.370 177.584 -0.001 0.000 1.151 56 A CA 1.265 53.300 52.037 -0.002 0.000 0.735 56 A CB -0.497 18.502 19.000 -0.002 0.000 0.802 56 A HN 0.314 nan 8.150 nan 0.000 0.467 57 K N -1.110 119.289 120.400 -0.002 0.000 2.525 57 K HA 0.190 4.510 4.320 -0.000 0.000 0.192 57 K C 1.097 177.699 176.600 0.002 0.000 1.029 57 K CA 0.820 57.107 56.287 -0.000 0.000 1.029 57 K CB -0.156 32.343 32.500 -0.001 0.000 0.814 57 K HN 0.254 nan 8.250 nan 0.000 0.503 58 L N 0.145 121.370 121.223 0.003 0.000 2.347 58 L HA 0.399 4.739 4.340 -0.000 0.000 0.196 58 L C 2.233 179.109 176.870 0.011 0.000 1.072 58 L CA 1.329 56.173 54.840 0.007 0.000 0.817 58 L CB -0.694 41.369 42.059 0.007 0.000 1.029 58 L HN 0.195 nan 8.230 nan 0.000 0.478 59 A N -0.808 122.018 122.820 0.010 0.000 2.084 59 A HA -0.177 4.143 4.320 -0.000 0.000 0.221 59 A C 1.182 178.773 177.584 0.012 0.000 1.161 59 A CA 1.571 53.616 52.037 0.014 0.000 0.653 59 A CB -0.482 18.525 19.000 0.012 0.000 0.802 59 A HN 0.455 nan 8.150 nan 0.000 0.457 60 E N -1.599 118.606 120.200 0.008 0.000 2.947 60 E HA 0.418 4.768 4.350 -0.000 0.000 0.229 60 E C 0.201 176.804 176.600 0.005 0.000 1.158 60 E CA 0.237 56.641 56.400 0.007 0.000 1.441 60 E CB 0.859 30.562 29.700 0.005 0.000 1.414 60 E HN 0.193 nan 8.360 nan 0.000 0.432 61 V N -0.744 119.174 119.914 0.006 0.000 3.506 61 V HA 0.036 4.156 4.120 -0.000 0.000 0.192 61 V C -0.043 176.052 176.094 0.002 0.000 1.522 61 V CA 0.592 62.894 62.300 0.004 0.000 1.124 61 V CB -0.048 31.778 31.823 0.005 0.000 1.112 61 V HN 0.326 nan 8.190 nan 0.000 0.532 62 L N 0.208 121.435 121.223 0.006 0.000 2.663 62 L HA 0.782 5.122 4.340 -0.000 0.000 0.218 62 L C 2.102 178.977 176.870 0.008 0.000 1.043 62 L CA 1.504 56.346 54.840 0.003 0.000 0.876 62 L CB -0.872 41.194 42.059 0.011 0.000 1.263 62 L HN 0.088 nan 8.230 nan 0.000 0.486 63 A N 0.611 123.447 122.820 0.027 0.000 2.264 63 A HA 0.430 4.750 4.320 -0.000 0.000 0.207 63 A C 2.065 179.667 177.584 0.030 0.000 1.196 63 A CA 1.115 53.180 52.037 0.047 0.000 0.778 63 A CB -0.816 18.213 19.000 0.048 0.000 0.779 63 A HN 0.551 nan 8.150 nan 0.000 0.483 64 A N -1.104 121.722 122.820 0.010 0.000 2.267 64 A HA 0.534 4.854 4.320 -0.000 0.000 0.213 64 A C 2.103 179.681 177.584 -0.011 0.000 1.192 64 A CA 0.940 52.980 52.037 0.004 0.000 0.851 64 A CB -0.433 18.569 19.000 0.003 0.000 0.881 64 A HN 0.842 nan 8.150 nan 0.000 0.494 65 A N 0.581 123.381 122.820 -0.034 0.000 1.978 65 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 65 A C 1.088 178.635 177.584 -0.062 0.000 1.170 65 A CA 1.047 53.044 52.037 -0.067 0.000 0.636 65 A CB -0.975 17.945 19.000 -0.132 0.000 0.810 65 A HN 0.713 nan 8.150 nan 0.000 0.448 66 N N -0.642 118.033 118.700 -0.042 0.000 2.777 66 N HA -0.066 4.674 4.740 -0.000 0.000 0.301 66 N C 0.037 175.557 175.510 0.016 0.000 1.107 66 N CA 0.110 53.166 53.050 0.009 0.000 0.790 66 N CB -0.797 37.707 38.487 0.029 0.000 0.980 66 N HN 1.657 nan 8.380 nan 0.000 0.584 67 A N 1.255 124.082 122.820 0.011 0.000 2.436 67 A HA -0.189 4.131 4.320 -0.000 0.000 0.686 67 A C 0.255 177.857 177.584 0.029 0.000 0.139 67 A CA 0.315 52.385 52.037 0.055 0.000 0.025 67 A CB -0.206 18.862 19.000 0.113 0.000 3.974 67 A HN 0.697 nan 8.150 nan 0.000 0.548 68 R N 1.488 122.022 120.500 0.057 0.000 4.017 68 R HA 0.452 4.792 4.340 -0.000 0.000 0.272 68 R C 1.172 177.511 176.300 0.065 0.000 1.516 68 R CA 0.693 56.825 56.100 0.053 0.000 1.519 68 R CB -0.754 29.589 30.300 0.071 0.000 1.422 68 R HN 1.404 nan 8.270 nan 0.000 0.719 69 A N 1.468 124.319 122.820 0.051 0.000 2.168 69 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 69 A C 1.521 179.126 177.584 0.035 0.000 1.152 69 A CA 0.590 52.654 52.037 0.046 0.000 0.716 69 A CB 0.074 19.094 19.000 0.033 0.000 0.794 69 A HN 0.513 nan 8.150 nan 0.000 0.465 70 E N 0.339 120.557 120.200 0.031 0.000 2.112 70 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 70 E C -0.137 176.479 176.600 0.027 0.000 0.979 70 E CA 0.840 57.254 56.400 0.023 0.000 0.814 70 E CB -0.046 29.665 29.700 0.018 0.000 0.762 70 E HN 0.459 nan 8.360 nan 0.000 0.460 71 K N 0.401 120.822 120.400 0.035 0.000 2.432 71 K HA 0.289 4.609 4.320 -0.000 0.000 0.226 71 K C 0.022 176.652 176.600 0.049 0.000 1.057 71 K CA -0.044 56.265 56.287 0.036 0.000 1.034 71 K CB 1.183 33.703 32.500 0.033 0.000 1.561 71 K HN -0.062 nan 8.250 nan 0.000 0.492 72 I N -0.158 120.438 120.570 0.045 0.000 3.855 72 I HA -0.056 4.114 4.170 -0.000 0.000 0.401 72 I C 0.769 176.909 176.117 0.039 0.000 0.804 72 I CA 0.343 61.675 61.300 0.053 0.000 1.198 72 I CB -0.039 38.007 38.000 0.076 0.000 3.294 72 I HN 0.389 nan 8.210 nan 0.000 0.933 73 N N 2.287 121.005 118.700 0.030 0.000 2.006 73 N HA -0.051 4.689 4.740 -0.000 0.000 0.196 73 N C 1.694 177.215 175.510 0.019 0.000 1.057 73 N CA 2.407 55.470 53.050 0.021 0.000 0.853 73 N CB -0.124 38.373 38.487 0.017 0.000 1.051 73 N HN 0.376 nan 8.380 nan 0.000 0.423 74 A N -0.762 122.069 122.820 0.018 0.000 2.261 74 A HA 0.313 4.633 4.320 -0.000 0.000 0.208 74 A C 0.604 178.200 177.584 0.021 0.000 1.223 74 A CA 0.212 52.259 52.037 0.017 0.000 0.833 74 A CB -0.600 18.408 19.000 0.013 0.000 0.830 74 A HN 0.392 nan 8.150 nan 0.000 0.483 75 L N -2.301 118.938 121.223 0.027 0.000 6.079 75 L HA -0.242 4.098 4.340 -0.000 0.000 0.053 75 L C 0.371 177.259 176.870 0.029 0.000 2.692 75 L CA 1.862 56.722 54.840 0.033 0.000 1.472 75 L CB -0.740 41.339 42.059 0.033 0.000 2.948 75 L HN 0.452 nan 8.230 nan 0.000 1.052 76 E N -0.185 120.029 120.200 0.024 0.000 2.488 76 E HA 0.134 4.484 4.350 -0.000 0.000 0.275 76 E C -0.691 175.916 176.600 0.012 0.000 1.124 76 E CA 0.621 57.029 56.400 0.014 0.000 0.584 76 E CB 0.232 29.938 29.700 0.010 0.000 1.175 76 E HN 0.740 nan 8.360 nan 0.000 0.410 77 T N -1.768 112.793 114.554 0.012 0.000 2.854 77 T HA 0.084 4.434 4.350 -0.000 0.000 0.336 77 T C 0.681 175.385 174.700 0.007 0.000 1.095 77 T CA -0.322 61.786 62.100 0.013 0.000 1.118 77 T CB 0.753 69.629 68.868 0.012 0.000 1.025 77 T HN 0.064 nan 8.240 nan 0.000 0.549 78 V N 3.712 123.632 119.914 0.010 0.000 2.368 78 V HA 0.318 4.438 4.120 -0.000 0.000 0.266 78 V C 1.540 177.635 176.094 0.001 0.000 1.045 78 V CA 0.191 62.491 62.300 0.001 0.000 0.899 78 V CB 0.681 32.506 31.823 0.002 0.000 1.006 78 V HN 1.245 nan 8.190 nan 0.000 0.470 79 T N 2.002 116.553 114.554 -0.005 0.000 3.023 79 T HA 0.269 4.619 4.350 -0.000 0.000 0.253 79 T C 0.496 175.192 174.700 -0.006 0.000 1.038 79 T CA -0.048 62.050 62.100 -0.004 0.000 0.962 79 T CB 0.180 69.045 68.868 -0.005 0.000 1.018 79 T HN 0.283 nan 8.240 nan 0.000 0.521 80 I N 2.898 123.462 120.570 -0.011 0.000 2.581 80 I HA 0.566 4.736 4.170 -0.000 0.000 0.288 80 I C 0.498 176.610 176.117 -0.007 0.000 1.047 80 I CA -1.612 59.680 61.300 -0.013 0.000 1.374 80 I CB 0.581 38.568 38.000 -0.021 0.000 1.423 80 I HN 0.320 nan 8.210 nan 0.000 0.549 81 A N 5.062 127.880 122.820 -0.004 0.000 2.515 81 A HA 0.221 4.541 4.320 -0.000 0.000 0.263 81 A C 1.086 178.672 177.584 0.004 0.000 1.096 81 A CA 0.784 52.823 52.037 0.003 0.000 0.769 81 A CB -0.111 18.892 19.000 0.004 0.000 1.040 81 A HN 0.872 nan 8.150 nan 0.000 0.505 82 S N 2.137 117.843 115.700 0.011 0.000 2.427 82 S HA 0.123 4.593 4.470 -0.000 0.000 0.224 82 S C 0.763 175.382 174.600 0.033 0.000 1.047 82 S CA 0.905 59.113 58.200 0.015 0.000 0.953 82 S CB -0.551 62.660 63.200 0.018 0.000 0.824 82 S HN 1.159 nan 8.310 nan 0.000 0.502 83 K N -1.112 119.310 120.400 0.037 0.000 2.985 83 K HA -0.159 4.161 4.320 -0.000 0.000 0.599 83 K C -0.092 176.548 176.600 0.066 0.000 2.574 83 K CA 0.439 56.757 56.287 0.052 0.000 1.987 83 K CB -1.344 31.191 32.500 0.058 0.000 2.747 83 K HN 0.302 nan 8.250 nan 0.000 0.148 84 A N 2.466 125.332 122.820 0.076 0.000 1.922 84 A HA 0.655 4.975 4.320 -0.000 0.000 0.192 84 A C 1.049 178.700 177.584 0.113 0.000 2.007 84 A CA 1.509 53.589 52.037 0.072 0.000 1.054 84 A CB -0.448 18.579 19.000 0.044 0.000 1.106 84 A HN 2.258 nan 8.150 nan 0.000 0.639 85 G N 0.788 109.658 108.800 0.118 0.000 2.877 85 G HA2 0.053 4.013 3.960 -0.000 0.000 0.279 85 G HA3 0.053 4.013 3.960 -0.000 0.000 0.279 85 G C 0.150 175.118 174.900 0.113 0.000 1.431 85 G CA 0.660 45.867 45.100 0.178 0.000 0.883 85 G HN 2.149 nan 8.290 nan 0.000 0.547 86 D N -0.406 120.086 120.400 0.154 0.000 2.839 86 D HA -0.281 4.359 4.640 -0.000 0.000 0.229 86 D C 0.574 176.873 176.300 -0.003 0.000 1.170 86 D CA 1.845 55.873 54.000 0.047 0.000 0.698 86 D CB -1.068 39.668 40.800 -0.106 0.000 1.067 86 D HN 1.673 nan 8.370 nan 0.000 0.422 87 E N -1.733 118.478 120.200 0.018 0.000 2.271 87 E HA -0.167 4.183 4.350 -0.000 0.000 0.223 87 E C 0.712 177.304 176.600 -0.013 0.000 1.223 87 E CA 1.316 57.719 56.400 0.006 0.000 0.704 87 E CB -1.618 28.085 29.700 0.005 0.000 1.194 87 E HN 0.874 nan 8.360 nan 0.000 0.375 88 G N -0.698 108.091 108.800 -0.018 0.000 3.019 88 G HA2 0.099 4.059 3.960 -0.000 0.000 0.125 88 G HA3 0.099 4.059 3.960 -0.000 0.000 0.125 88 G C 0.500 175.385 174.900 -0.025 0.000 1.193 88 G CA 0.022 45.104 45.100 -0.030 0.000 1.432 88 G HN -0.000 nan 8.290 nan 0.000 0.687 89 K N -0.344 120.027 120.400 -0.049 0.000 2.074 89 K HA 0.590 4.910 4.320 -0.000 0.000 0.214 89 K C 1.094 177.687 176.600 -0.011 0.000 1.029 89 K CA 0.375 56.645 56.287 -0.028 0.000 0.966 89 K CB -0.596 31.879 32.500 -0.041 0.000 0.945 89 K HN 0.348 nan 8.250 nan 0.000 0.453 90 L N -3.197 118.002 121.223 -0.040 0.000 3.360 90 L HA 0.242 4.582 4.340 -0.000 0.000 0.224 90 L C -0.340 176.518 176.870 -0.020 0.000 1.813 90 L CA -0.421 54.437 54.840 0.030 0.000 1.790 90 L CB 0.885 42.980 42.059 0.060 0.000 1.808 90 L HN 0.141 nan 8.230 nan 0.000 0.542 91 F N -0.865 119.091 119.950 0.009 0.000 2.953 91 F HA 0.528 5.055 4.527 -0.000 0.000 0.382 91 F C 0.373 176.177 175.800 0.006 0.000 0.965 91 F CA 0.441 58.445 58.000 0.007 0.000 1.081 91 F CB 1.630 40.633 39.000 0.005 0.000 1.132 91 F HN 0.469 nan 8.300 nan 0.000 0.567 92 G N -0.056 108.840 108.800 0.161 0.000 2.398 92 G HA2 0.296 4.256 3.960 -0.000 0.000 0.251 92 G HA3 0.296 4.256 3.960 -0.000 0.000 0.251 92 G C -1.328 173.612 174.900 0.066 0.000 1.277 92 G CA -0.266 44.894 45.100 0.100 0.000 0.927 92 G HN 0.273 nan 8.290 nan 0.000 0.477 93 S N 0.249 115.978 115.700 0.049 0.000 2.499 93 S HA 0.557 5.027 4.470 -0.000 0.000 0.279 93 S C 0.939 175.553 174.600 0.024 0.000 1.219 93 S CA -0.696 57.522 58.200 0.030 0.000 1.062 93 S CB 1.199 64.413 63.200 0.024 0.000 0.978 93 S HN 0.653 nan 8.310 nan 0.000 0.489 94 I N 1.918 122.496 120.570 0.013 0.000 3.793 94 I HA 0.236 4.406 4.170 -0.000 0.000 0.315 94 I C 1.705 177.822 176.117 0.000 0.000 1.275 94 I CA 0.749 62.052 61.300 0.006 0.000 1.214 94 I CB -1.795 36.205 38.000 -0.001 0.000 1.018 94 I HN 1.070 nan 8.210 nan 0.000 0.439 95 G N 2.239 111.040 108.800 0.002 0.000 4.257 95 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.270 95 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.270 95 G C 0.597 175.497 174.900 -0.001 0.000 1.717 95 G CA 0.286 45.386 45.100 0.002 0.000 1.170 95 G HN 0.365 nan 8.290 nan 0.000 0.642 96 T N -2.523 112.028 114.554 -0.006 0.000 3.741 96 T HA 0.738 5.088 4.350 -0.000 0.000 0.242 96 T C -0.185 174.504 174.700 -0.017 0.000 1.042 96 T CA 0.277 62.372 62.100 -0.008 0.000 1.278 96 T CB 0.583 69.449 68.868 -0.004 0.000 0.994 96 T HN 0.943 nan 8.240 nan 0.000 0.594 97 R N 0.856 121.342 120.500 -0.022 0.000 4.635 97 R HA 0.340 4.680 4.340 -0.000 0.000 0.305 97 R C -2.157 174.126 176.300 -0.029 0.000 0.882 97 R CA -0.244 55.838 56.100 -0.029 0.000 1.298 97 R CB 0.426 30.711 30.300 -0.024 0.000 1.324 97 R HN 0.290 nan 8.270 nan 0.000 0.544 98 D N 3.945 124.321 120.400 -0.040 0.000 3.554 98 D HA 0.030 4.670 4.640 -0.000 0.000 0.120 98 D C -0.426 175.835 176.300 -0.065 0.000 0.818 98 D CA 0.151 54.126 54.000 -0.042 0.000 2.049 98 D CB 0.123 40.907 40.800 -0.027 0.000 0.392 98 D HN 0.287 nan 8.370 nan 0.000 0.914 99 I N -0.745 119.779 120.570 -0.077 0.000 2.926 99 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 99 I C 0.287 176.352 176.117 -0.087 0.000 0.901 99 I CA 0.162 61.397 61.300 -0.109 0.000 2.327 99 I CB -0.543 37.390 38.000 -0.112 0.000 1.697 99 I HN 0.192 nan 8.210 nan 0.000 0.450 100 A N 2.064 124.836 122.820 -0.080 0.000 2.277 100 A HA 0.489 4.809 4.320 -0.000 0.000 0.318 100 A C -1.024 176.519 177.584 -0.067 0.000 1.339 100 A CA -0.123 51.875 52.037 -0.065 0.000 0.875 100 A CB 0.237 19.197 19.000 -0.066 0.000 1.158 100 A HN 0.328 nan 8.150 nan 0.000 0.514 101 D N 3.134 123.506 120.400 -0.048 0.000 2.453 101 D HA 0.576 5.216 4.640 -0.000 0.000 0.238 101 D C 0.769 177.049 176.300 -0.033 0.000 1.088 101 D CA 0.175 54.149 54.000 -0.043 0.000 0.854 101 D CB 1.493 42.273 40.800 -0.034 0.000 1.076 101 D HN 0.562 nan 8.370 nan 0.000 0.533 102 A N 2.573 125.370 122.820 -0.038 0.000 2.845 102 A HA 0.019 4.339 4.320 -0.000 0.000 0.232 102 A C 1.477 179.049 177.584 -0.020 0.000 1.378 102 A CA 0.829 52.849 52.037 -0.027 0.000 1.130 102 A CB -0.759 18.223 19.000 -0.030 0.000 1.412 102 A HN 0.735 nan 8.150 nan 0.000 0.673 103 V N -2.759 117.145 119.914 -0.017 0.000 3.513 103 V HA 0.215 4.335 4.120 -0.000 0.000 0.311 103 V C 0.993 177.077 176.094 -0.016 0.000 1.218 103 V CA 1.206 63.498 62.300 -0.014 0.000 1.266 103 V CB -1.622 30.195 31.823 -0.011 0.000 1.074 103 V HN 1.063 nan 8.190 nan 0.000 0.421 104 T N -0.492 114.049 114.554 -0.022 0.000 7.879 104 T HA -0.270 4.080 4.350 -0.000 0.000 0.329 104 T C 0.421 175.107 174.700 -0.023 0.000 1.790 104 T CA 1.926 64.011 62.100 -0.024 0.000 2.688 104 T CB -1.221 67.635 68.868 -0.020 0.000 2.624 104 T HN 2.247 nan 8.240 nan 0.000 1.233 105 A N -1.041 121.766 122.820 -0.021 0.000 2.411 105 A HA 0.740 5.060 4.320 -0.000 0.000 0.303 105 A C -0.264 177.311 177.584 -0.015 0.000 1.038 105 A CA 0.427 52.453 52.037 -0.018 0.000 1.011 105 A CB 0.294 19.285 19.000 -0.014 0.000 1.505 105 A HN 1.258 nan 8.150 nan 0.000 0.380 106 A N 0.814 123.624 122.820 -0.016 0.000 2.681 106 A HA 0.888 5.208 4.320 -0.000 0.000 0.278 106 A C 1.384 178.962 177.584 -0.010 0.000 1.272 106 A CA 0.205 52.235 52.037 -0.012 0.000 0.750 106 A CB -0.365 18.628 19.000 -0.012 0.000 1.351 106 A HN 2.057 nan 8.150 nan 0.000 0.514 107 G N -0.533 108.263 108.800 -0.006 0.000 2.545 107 G HA2 0.010 3.970 3.960 -0.000 0.000 0.222 107 G HA3 0.010 3.970 3.960 -0.000 0.000 0.222 107 G C 0.865 175.763 174.900 -0.004 0.000 1.126 107 G CA 1.923 47.021 45.100 -0.003 0.000 0.754 107 G HN 1.781 nan 8.290 nan 0.000 0.583 108 V N -2.948 116.961 119.914 -0.009 0.000 2.863 108 V HA 0.843 4.963 4.120 -0.000 0.000 0.307 108 V C -0.069 176.013 176.094 -0.021 0.000 1.061 108 V CA -0.933 61.359 62.300 -0.013 0.000 1.024 108 V CB 1.907 33.716 31.823 -0.023 0.000 1.049 108 V HN 0.075 nan 8.190 nan 0.000 0.471 109 E N 1.075 121.262 120.200 -0.021 0.000 2.646 109 E HA 0.701 5.051 4.350 -0.000 0.000 0.181 109 E C -1.011 175.572 176.600 -0.029 0.000 0.715 109 E CA 0.044 56.431 56.400 -0.021 0.000 1.031 109 E CB 1.547 31.241 29.700 -0.010 0.000 1.878 109 E HN 1.043 nan 8.360 nan 0.000 0.370 110 V N -1.049 118.853 119.914 -0.020 0.000 2.407 110 V HA 0.974 5.094 4.120 -0.000 0.000 0.291 110 V C -0.158 175.928 176.094 -0.013 0.000 1.018 110 V CA 0.033 62.319 62.300 -0.022 0.000 0.842 110 V CB 0.451 32.262 31.823 -0.019 0.000 0.996 110 V HN 0.697 nan 8.190 nan 0.000 0.426 111 A N 5.185 127.997 122.820 -0.015 0.000 3.077 111 A HA 0.778 5.098 4.320 -0.000 0.000 0.179 111 A C 0.093 177.674 177.584 -0.004 0.000 0.929 111 A CA -0.527 51.509 52.037 -0.002 0.000 1.294 111 A CB 0.748 19.756 19.000 0.012 0.000 1.984 111 A HN 0.702 nan 8.150 nan 0.000 0.732 112 K N -0.625 119.779 120.400 0.007 0.000 2.270 112 K HA 0.562 4.882 4.320 -0.000 0.000 0.248 112 K C -0.427 176.180 176.600 0.012 0.000 1.076 112 K CA -0.485 55.807 56.287 0.009 0.000 0.957 112 K CB 1.082 33.592 32.500 0.016 0.000 1.400 112 K HN 0.289 nan 8.250 nan 0.000 0.573 113 S N 2.220 117.931 115.700 0.018 0.000 3.811 113 S HA 0.035 4.505 4.470 -0.000 0.000 0.205 113 S C 0.578 175.213 174.600 0.059 0.000 1.445 113 S CA 0.048 58.263 58.200 0.025 0.000 1.097 113 S CB -0.594 62.616 63.200 0.018 0.000 1.350 113 S HN 0.403 nan 8.310 nan 0.000 0.471 114 E N 0.945 121.205 120.200 0.099 0.000 2.160 114 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 114 E C 1.189 177.931 176.600 0.236 0.000 0.991 114 E CA 0.722 57.233 56.400 0.185 0.000 0.810 114 E CB -0.264 29.646 29.700 0.350 0.000 0.742 114 E HN 0.624 nan 8.360 nan 0.000 0.466 115 V N 0.432 120.470 119.914 0.207 0.000 3.376 115 V HA 0.155 4.275 4.120 -0.000 0.000 0.303 115 V C 0.201 176.360 176.094 0.108 0.000 1.100 115 V CA -0.586 61.827 62.300 0.188 0.000 1.126 115 V CB 0.773 32.645 31.823 0.082 0.000 1.085 115 V HN 0.199 nan 8.190 nan 0.000 0.480 116 R N 1.648 122.209 120.500 0.101 0.000 2.905 116 R HA 0.953 5.293 4.340 -0.000 0.000 0.260 116 R C -1.620 174.722 176.300 0.071 0.000 1.086 116 R CA -1.099 55.045 56.100 0.073 0.000 0.978 116 R CB 1.769 32.110 30.300 0.069 0.000 1.215 116 R HN 0.696 nan 8.270 nan 0.000 0.480 117 L N 0.097 121.358 121.223 0.063 0.000 2.787 117 L HA 0.285 4.625 4.340 -0.000 0.000 0.260 117 L C -2.206 174.698 176.870 0.057 0.000 0.921 117 L CA -1.607 53.276 54.840 0.071 0.000 0.984 117 L CB 2.969 45.068 42.059 0.066 0.000 1.519 117 L HN 0.606 nan 8.230 nan 0.000 0.452 118 P HA -0.046 nan 4.420 nan 0.000 0.223 118 P C -0.163 177.158 177.300 0.035 0.000 1.144 118 P CA 1.173 64.298 63.100 0.042 0.000 0.783 118 P CB 0.199 31.922 31.700 0.039 0.000 0.771 119 N N -2.213 116.510 118.700 0.039 0.000 3.100 119 N HA 0.504 5.244 4.740 -0.000 0.000 0.344 119 N C 0.188 175.716 175.510 0.030 0.000 1.413 119 N CA -0.522 52.547 53.050 0.031 0.000 0.752 119 N CB 0.118 38.622 38.487 0.030 0.000 1.519 119 N HN -0.267 nan 8.380 nan 0.000 0.620 120 G N -0.213 108.602 108.800 0.026 0.000 3.506 120 G HA2 0.446 4.406 3.960 -0.000 0.000 0.268 120 G HA3 0.446 4.406 3.960 -0.000 0.000 0.268 120 G C -0.822 174.093 174.900 0.025 0.000 0.959 120 G CA -0.191 44.923 45.100 0.023 0.000 1.823 120 G HN 0.456 nan 8.290 nan 0.000 0.615 121 V N 0.824 120.755 119.914 0.029 0.000 3.233 121 V HA -0.178 3.942 4.120 -0.000 0.000 0.449 121 V C 0.182 176.300 176.094 0.040 0.000 0.681 121 V CA -0.435 61.882 62.300 0.028 0.000 1.970 121 V CB -1.508 30.329 31.823 0.023 0.000 2.439 121 V HN 0.599 nan 8.190 nan 0.000 0.492 122 L N 5.741 127.002 121.223 0.063 0.000 2.350 122 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 122 L C 1.252 178.192 176.870 0.116 0.000 1.099 122 L CA -0.100 54.800 54.840 0.101 0.000 0.808 122 L CB 1.209 43.370 42.059 0.170 0.000 1.149 122 L HN 0.659 nan 8.230 nan 0.000 0.442 123 R N -0.019 120.539 120.500 0.097 0.000 2.549 123 R HA 0.136 4.476 4.340 -0.000 0.000 0.344 123 R C -0.210 176.139 176.300 0.081 0.000 0.979 123 R CA -0.237 55.913 56.100 0.083 0.000 1.140 123 R CB 0.472 30.792 30.300 0.033 0.000 1.377 123 R HN 0.497 nan 8.270 nan 0.000 0.541 124 T N 3.475 118.077 114.554 0.080 0.000 2.800 124 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 124 T C 0.579 175.302 174.700 0.039 0.000 0.939 124 T CA 0.465 62.582 62.100 0.030 0.000 1.199 124 T CB 0.091 68.951 68.868 -0.014 0.000 0.899 124 T HN 0.251 nan 8.240 nan 0.000 0.555 125 T N 1.948 116.525 114.554 0.038 0.000 2.758 125 T HA 0.444 4.794 4.350 -0.000 0.000 0.281 125 T C 1.167 175.882 174.700 0.024 0.000 0.963 125 T CA -0.113 62.013 62.100 0.044 0.000 1.201 125 T CB 0.599 69.486 68.868 0.032 0.000 0.906 125 T HN 0.724 nan 8.240 nan 0.000 0.528 126 G N 2.677 111.498 108.800 0.034 0.000 2.440 126 G HA2 0.267 4.227 3.960 -0.000 0.000 0.114 126 G HA3 0.267 4.227 3.960 -0.000 0.000 0.114 126 G C -1.084 173.827 174.900 0.019 0.000 0.940 126 G CA -0.475 44.631 45.100 0.009 0.000 1.305 126 G HN 0.768 nan 8.290 nan 0.000 0.525 127 E N -0.386 119.798 120.200 -0.026 0.000 2.392 127 E HA 0.649 4.999 4.350 -0.000 0.000 0.269 127 E C -1.715 174.836 176.600 -0.083 0.000 0.924 127 E CA -0.789 55.608 56.400 -0.005 0.000 0.784 127 E CB 2.052 31.744 29.700 -0.014 0.000 1.292 127 E HN 0.398 nan 8.360 nan 0.000 0.447 128 H N 1.941 121.021 119.070 0.016 0.000 3.239 128 H HA 0.158 4.714 4.556 -0.000 0.000 0.320 128 H C -1.105 174.239 175.328 0.028 0.000 1.074 128 H CA -0.278 55.783 56.048 0.021 0.000 1.553 128 H CB 1.486 31.260 29.762 0.021 0.000 1.752 128 H HN 0.465 nan 8.280 nan 0.000 0.513 129 E N 2.368 122.633 120.200 0.108 0.000 2.405 129 E HA 0.091 4.441 4.350 -0.000 0.000 0.214 129 E C 0.883 177.556 176.600 0.121 0.000 1.101 129 E CA -0.318 56.139 56.400 0.095 0.000 1.254 129 E CB 0.292 30.022 29.700 0.050 0.000 1.240 129 E HN 0.404 nan 8.360 nan 0.000 0.439 130 V N -1.224 118.793 119.914 0.171 0.000 3.432 130 V HA 0.313 4.433 4.120 -0.000 0.000 0.304 130 V C 0.527 176.719 176.094 0.164 0.000 1.107 130 V CA -0.737 61.663 62.300 0.167 0.000 1.153 130 V CB 1.125 33.050 31.823 0.171 0.000 1.072 130 V HN 0.248 nan 8.190 nan 0.000 0.485 131 S N 1.635 117.441 115.700 0.176 0.000 2.568 131 S HA 0.840 5.310 4.470 -0.000 0.000 0.302 131 S C -0.924 173.820 174.600 0.240 0.000 1.082 131 S CA -0.597 57.739 58.200 0.227 0.000 1.009 131 S CB 1.788 65.141 63.200 0.255 0.000 1.069 131 S HN 1.516 nan 8.310 nan 0.000 0.500 132 F N 0.647 120.636 119.950 0.064 0.000 2.578 132 F HA 0.759 5.286 4.527 -0.000 0.000 0.311 132 F C -1.255 174.480 175.800 -0.108 0.000 1.094 132 F CA -0.698 57.297 58.000 -0.009 0.000 0.923 132 F CB 2.007 41.011 39.000 0.006 0.000 1.230 132 F HN 0.586 nan 8.300 nan 0.000 0.450 133 Q N 3.546 122.814 119.800 -0.886 0.000 2.330 133 Q HA 0.606 4.946 4.340 -0.000 0.000 0.269 133 Q C -0.612 174.821 176.000 -0.945 0.000 1.022 133 Q CA -0.318 54.920 55.803 -0.942 0.000 0.796 133 Q CB 2.130 30.579 28.738 -0.481 0.000 1.271 133 Q HN 0.720 nan 8.270 nan 0.000 0.450 134 V N 2.892 122.316 119.914 -0.817 0.000 3.432 134 V HA 0.296 4.416 4.120 -0.000 0.000 0.290 134 V C -0.899 175.127 176.094 -0.113 0.000 1.591 134 V CA 0.207 62.325 62.300 -0.303 0.000 1.069 134 V CB 0.560 32.367 31.823 -0.026 0.000 0.892 134 V HN 0.840 nan 8.190 nan 0.000 0.436 135 H N -1.263 117.621 119.070 -0.310 0.000 2.948 135 H HA 0.332 4.888 4.556 -0.000 0.000 0.315 135 H C -0.088 175.097 175.328 -0.239 0.000 1.360 135 H CA 0.250 56.178 56.048 -0.200 0.000 1.125 135 H CB 2.031 31.716 29.762 -0.127 0.000 1.844 135 H HN -0.087 nan 8.280 nan 0.000 0.529 136 S N 0.576 116.007 115.700 -0.448 0.000 2.754 136 S HA 0.056 4.526 4.470 -0.000 0.000 0.223 136 S C 0.605 175.233 174.600 0.046 0.000 0.951 136 S CA 0.554 58.627 58.200 -0.210 0.000 0.954 136 S CB 0.052 63.107 63.200 -0.242 0.000 0.780 136 S HN 0.473 nan 8.310 nan 0.000 0.509 137 E N -0.693 119.610 120.200 0.170 0.000 2.661 137 E HA 0.129 4.479 4.350 -0.000 0.000 0.202 137 E C -0.329 176.418 176.600 0.246 0.000 0.911 137 E CA -0.026 56.527 56.400 0.255 0.000 1.581 137 E CB 0.429 30.272 29.700 0.239 0.000 1.667 137 E HN 0.090 nan 8.360 nan 0.000 0.911 138 V N 2.897 122.843 119.914 0.054 0.000 2.637 138 V HA 0.118 4.238 4.120 -0.000 0.000 0.296 138 V C -0.353 175.621 176.094 -0.201 0.000 1.046 138 V CA 0.750 63.059 62.300 0.015 0.000 1.066 138 V CB 0.003 31.798 31.823 -0.045 0.000 0.968 138 V HN 0.055 nan 8.190 nan 0.000 0.483 139 F N 1.384 121.318 119.950 -0.026 0.000 3.043 139 F HA 0.910 5.437 4.527 -0.000 0.000 0.357 139 F C 0.309 176.195 175.800 0.143 0.000 1.302 139 F CA -0.433 57.562 58.000 -0.009 0.000 1.069 139 F CB 1.268 40.275 39.000 0.011 0.000 1.539 139 F HN 0.528 nan 8.300 nan 0.000 0.505 140 A N 0.423 123.484 122.820 0.403 0.000 2.566 140 A HA 0.760 5.080 4.320 -0.000 0.000 0.297 140 A C -1.727 175.986 177.584 0.216 0.000 1.059 140 A CA -0.781 51.444 52.037 0.313 0.000 0.691 140 A CB 1.605 20.832 19.000 0.379 0.000 1.282 140 A HN 0.623 nan 8.150 nan 0.000 0.401 141 K N 1.310 121.799 120.400 0.148 0.000 2.652 141 K HA 0.573 4.893 4.320 -0.000 0.000 0.249 141 K C -0.484 176.165 176.600 0.081 0.000 0.986 141 K CA -0.493 55.856 56.287 0.105 0.000 0.867 141 K CB 2.134 34.680 32.500 0.076 0.000 1.201 141 K HN 0.963 nan 8.250 nan 0.000 0.450 142 V N 0.417 120.379 119.914 0.080 0.000 3.426 142 V HA 0.665 4.785 4.120 -0.000 0.000 0.305 142 V C -0.177 175.959 176.094 0.071 0.000 1.350 142 V CA -0.686 61.653 62.300 0.065 0.000 1.013 142 V CB 1.048 32.903 31.823 0.053 0.000 1.191 142 V HN 0.757 nan 8.190 nan 0.000 0.479 143 I N -1.572 119.039 120.570 0.069 0.000 3.848 143 I HA 0.977 5.147 4.170 -0.000 0.000 0.280 143 I C -0.595 175.578 176.117 0.093 0.000 1.127 143 I CA -0.579 60.769 61.300 0.080 0.000 1.295 143 I CB 1.438 39.469 38.000 0.051 0.000 1.270 143 I HN 0.873 nan 8.210 nan 0.000 0.418 144 V N -1.655 118.307 119.914 0.080 0.000 3.189 144 V HA 0.699 4.819 4.120 -0.000 0.000 0.302 144 V C -1.589 174.536 176.094 0.051 0.000 1.612 144 V CA -0.631 61.712 62.300 0.071 0.000 1.021 144 V CB 1.214 33.109 31.823 0.119 0.000 1.084 144 V HN 1.088 nan 8.190 nan 0.000 0.478 145 N N -1.282 117.445 118.700 0.045 0.000 2.859 145 N HA 0.761 5.501 4.740 -0.000 0.000 0.250 145 N C -1.333 174.198 175.510 0.034 0.000 1.341 145 N CA 0.161 53.232 53.050 0.034 0.000 0.881 145 N CB 2.291 40.792 38.487 0.023 0.000 1.516 145 N HN 1.698 nan 8.380 nan 0.000 0.503 146 V N -0.419 119.514 119.914 0.030 0.000 3.141 146 V HA 0.842 4.962 4.120 -0.000 0.000 0.312 146 V C 0.220 176.329 176.094 0.025 0.000 1.157 146 V CA -0.062 62.256 62.300 0.030 0.000 1.041 146 V CB 1.372 33.216 31.823 0.035 0.000 1.071 146 V HN 0.723 nan 8.190 nan 0.000 0.441 147 V N -2.978 116.952 119.914 0.027 0.000 3.151 147 V HA 0.845 4.965 4.120 -0.000 0.000 0.235 147 V C 0.815 176.926 176.094 0.028 0.000 1.501 147 V CA 0.414 62.729 62.300 0.024 0.000 1.211 147 V CB -0.204 31.631 31.823 0.020 0.000 1.049 147 V HN 3.033 nan 8.190 nan 0.000 0.455 148 A N 1.005 123.848 122.820 0.037 0.000 1.836 148 A HA -0.083 4.237 4.320 -0.000 0.000 0.291 148 A C -0.091 177.523 177.584 0.050 0.000 1.178 148 A CA 0.714 52.780 52.037 0.048 0.000 0.617 148 A CB -1.979 17.045 19.000 0.040 0.000 1.606 148 A HN 0.840 nan 8.150 nan 0.000 0.267 149 E N 0.000 120.238 120.200 0.064 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.430 56.400 0.049 0.000 0.976 149 E CB 0.000 29.723 29.700 0.038 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440