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 1jlj_1_B DATA FIRST_RESID 13 DATA SEQUENCE HQIRVGVLTV SDSCFRNLAE DRSGINLKDL VQDPSLLGGT ISAYKIVPDE DATA SEQUENCE IEEIKETLID WCDEKELNLI LTTGGTGFAP RDVTPEATKE VIEREAPGMA DATA SEQUENCE LAMLMGSLNV TPLGMLSRPV CGIRGKTLII NLPGSKKGSQ ECFQFILPAL DATA SEQUENCE PHAIDLLRDA IVKVKEVHD 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.333 175.328 0.008 0.000 0.993 13 H CA 0.000 56.052 56.048 0.007 0.000 1.023 13 H CB 0.000 29.768 29.762 0.010 0.000 1.292 14 Q N 1.500 121.334 119.800 0.057 0.000 2.479 14 Q HA 0.163 4.503 4.340 -0.000 0.000 0.267 14 Q C -0.510 175.512 176.000 0.036 0.000 1.071 14 Q CA 0.258 56.082 55.803 0.035 0.000 0.935 14 Q CB 0.760 29.500 28.738 0.004 0.000 1.295 14 Q HN 0.448 nan 8.270 nan 0.000 0.476 15 I N 3.645 124.235 120.570 0.034 0.000 2.382 15 I HA 0.340 4.509 4.170 -0.000 0.000 0.285 15 I C -0.382 175.744 176.117 0.016 0.000 1.007 15 I CA -0.461 60.860 61.300 0.035 0.000 1.142 15 I CB 1.377 39.408 38.000 0.052 0.000 1.289 15 I HN 0.538 nan 8.210 nan 0.000 0.453 16 R N 5.339 125.840 120.500 0.002 0.000 2.202 16 R HA 0.596 4.935 4.340 -0.000 0.000 0.334 16 R C -0.957 175.330 176.300 -0.021 0.000 1.036 16 R CA -0.494 55.592 56.100 -0.024 0.000 0.878 16 R CB 1.542 31.818 30.300 -0.040 0.000 1.067 16 R HN 0.335 nan 8.270 nan 0.000 0.457 17 V N 1.857 121.751 119.914 -0.032 0.000 2.628 17 V HA 0.611 4.731 4.120 -0.000 0.000 0.306 17 V C 0.454 176.503 176.094 -0.075 0.000 1.045 17 V CA -0.884 61.409 62.300 -0.012 0.000 0.905 17 V CB 2.129 33.967 31.823 0.025 0.000 0.997 17 V HN 0.916 nan 8.190 nan 0.000 0.436 18 G N 2.081 110.858 108.800 -0.039 0.000 2.416 18 G HA2 0.623 4.583 3.960 -0.000 0.000 0.329 18 G HA3 0.623 4.583 3.960 -0.000 0.000 0.329 18 G C -1.323 173.698 174.900 0.202 0.000 1.173 18 G CA -0.508 44.515 45.100 -0.129 0.000 0.929 18 G HN 0.537 nan 8.290 nan 0.000 0.475 19 V N 2.772 122.854 119.914 0.280 0.000 2.378 19 V HA 0.389 4.509 4.120 -0.000 0.000 0.288 19 V C -0.656 175.746 176.094 0.512 0.000 1.016 19 V CA -0.728 61.794 62.300 0.369 0.000 0.840 19 V CB 1.352 33.354 31.823 0.299 0.000 0.994 19 V HN 0.617 nan 8.190 nan 0.000 0.431 20 L N 5.350 126.786 121.223 0.354 0.000 2.294 20 L HA 0.597 4.937 4.340 -0.000 0.000 0.283 20 L C 0.272 177.178 176.870 0.061 0.000 1.015 20 L CA 0.482 55.399 54.840 0.128 0.000 0.831 20 L CB 1.610 43.599 42.059 -0.116 0.000 1.217 20 L HN 0.650 nan 8.230 nan 0.000 0.420 21 T N 4.719 119.289 114.554 0.026 0.000 2.743 21 T HA 0.425 4.775 4.350 -0.000 0.000 0.293 21 T C -0.280 174.410 174.700 -0.016 0.000 0.945 21 T CA -0.224 61.899 62.100 0.037 0.000 1.030 21 T CB 0.789 69.705 68.868 0.079 0.000 0.912 21 T HN 0.317 nan 8.240 nan 0.000 0.483 22 V N 4.050 123.957 119.914 -0.012 0.000 2.294 22 V HA 0.639 4.759 4.120 -0.000 0.000 0.272 22 V C 0.079 176.167 176.094 -0.010 0.000 1.027 22 V CA -0.450 61.825 62.300 -0.041 0.000 0.823 22 V CB 0.910 32.702 31.823 -0.051 0.000 1.030 22 V HN 0.898 nan 8.190 nan 0.000 0.457 23 S N 2.814 118.514 115.700 -0.000 0.000 2.616 23 S HA 0.272 4.741 4.470 -0.000 0.000 0.276 23 S C 0.318 174.960 174.600 0.070 0.000 1.159 23 S CA -0.640 57.581 58.200 0.036 0.000 1.000 23 S CB 1.487 64.722 63.200 0.059 0.000 1.117 23 S HN 0.665 nan 8.310 nan 0.000 0.464 24 D N 2.747 123.180 120.400 0.055 0.000 2.117 24 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 24 D C 2.167 178.547 176.300 0.134 0.000 0.987 24 D CA 1.966 56.026 54.000 0.100 0.000 0.829 24 D CB -0.209 40.627 40.800 0.061 0.000 0.961 24 D HN 0.686 nan 8.370 nan 0.000 0.460 25 S N -0.009 115.743 115.700 0.088 0.000 2.355 25 S HA -0.149 4.320 4.470 -0.000 0.000 0.222 25 S C 2.432 177.078 174.600 0.077 0.000 1.031 25 S CA 0.965 59.208 58.200 0.071 0.000 0.993 25 S CB -0.839 62.391 63.200 0.051 0.000 0.859 25 S HN 0.288 nan 8.310 nan 0.000 0.453 26 C N 0.794 120.150 119.300 0.092 0.000 2.440 26 C HA 0.159 4.618 4.460 -0.000 0.000 0.278 26 C C 2.350 177.404 174.990 0.106 0.000 1.295 26 C CA 0.404 59.476 59.018 0.090 0.000 1.738 26 C CB -1.739 26.059 27.740 0.098 0.000 1.987 26 C HN 0.631 nan 8.230 nan 0.000 0.492 27 F N 1.980 121.928 119.950 -0.004 0.000 2.171 27 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 27 F C 2.283 178.080 175.800 -0.005 0.000 1.090 27 F CA 1.507 59.499 58.000 -0.012 0.000 1.293 27 F CB -0.283 38.704 39.000 -0.021 0.000 1.013 27 F HN 0.118 nan 8.300 nan 0.000 0.486 28 R N 0.499 120.999 120.500 0.001 0.000 2.335 28 R HA 0.062 4.402 4.340 -0.000 0.000 0.223 28 R C 0.105 176.360 176.300 -0.075 0.000 0.940 28 R CA 0.482 56.535 56.100 -0.078 0.000 1.086 28 R CB -0.436 29.879 30.300 0.026 0.000 1.073 28 R HN 0.249 nan 8.270 nan 0.000 0.504 29 N N 0.489 119.151 118.700 -0.064 0.000 2.741 29 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 29 N C 0.368 175.871 175.510 -0.012 0.000 1.115 29 N CA 0.746 53.773 53.050 -0.039 0.000 0.724 29 N CB -1.259 37.191 38.487 -0.062 0.000 1.090 29 N HN 0.336 nan 8.380 nan 0.000 0.558 30 L N -1.305 119.920 121.223 0.005 0.000 2.375 30 L HA 0.268 4.608 4.340 -0.000 0.000 0.215 30 L C 1.118 177.997 176.870 0.016 0.000 1.108 30 L CA 0.973 55.820 54.840 0.011 0.000 0.830 30 L CB 0.061 42.130 42.059 0.018 0.000 0.959 30 L HN 0.297 nan 8.230 nan 0.000 0.457 31 A N -0.185 122.648 122.820 0.023 0.000 2.556 31 A HA 0.452 4.772 4.320 -0.000 0.000 0.294 31 A C -0.927 176.678 177.584 0.034 0.000 1.091 31 A CA -0.529 51.524 52.037 0.027 0.000 0.704 31 A CB 1.375 20.393 19.000 0.031 0.000 1.300 31 A HN 0.079 nan 8.150 nan 0.000 0.406 32 E N 0.475 120.694 120.200 0.032 0.000 2.366 32 E HA 0.194 4.544 4.350 -0.000 0.000 0.266 32 E C -0.852 175.780 176.600 0.053 0.000 1.051 32 E CA -0.355 56.069 56.400 0.039 0.000 0.884 32 E CB 0.727 30.442 29.700 0.026 0.000 1.006 32 E HN 0.492 nan 8.360 nan 0.000 0.417 33 D N 3.635 124.081 120.400 0.077 0.000 2.608 33 D HA 0.050 4.689 4.640 -0.000 0.000 0.224 33 D C 0.740 177.079 176.300 0.066 0.000 1.123 33 D CA 0.110 54.169 54.000 0.099 0.000 1.030 33 D CB 0.006 40.917 40.800 0.185 0.000 1.093 33 D HN 0.408 nan 8.370 nan 0.000 0.497 34 R N 0.520 121.044 120.500 0.040 0.000 2.081 34 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 34 R C 2.045 178.352 176.300 0.011 0.000 1.131 34 R CA 1.143 57.253 56.100 0.017 0.000 0.960 34 R CB -0.275 30.032 30.300 0.012 0.000 0.856 34 R HN 0.253 nan 8.270 nan 0.000 0.436 35 S N -0.059 115.658 115.700 0.027 0.000 2.348 35 S HA -0.109 4.360 4.470 -0.000 0.000 0.221 35 S C 2.098 176.711 174.600 0.021 0.000 1.033 35 S CA 1.539 59.752 58.200 0.022 0.000 1.010 35 S CB -0.460 62.764 63.200 0.040 0.000 0.891 35 S HN 0.529 nan 8.310 nan 0.000 0.442 36 G N 1.256 110.101 108.800 0.074 0.000 2.418 36 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 36 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 36 G C 1.437 176.316 174.900 -0.034 0.000 1.158 36 G CA 0.898 46.066 45.100 0.113 0.000 0.771 36 G HN 0.569 nan 8.290 nan 0.000 0.545 37 I N 0.760 121.291 120.570 -0.065 0.000 2.226 37 I HA -0.175 3.994 4.170 -0.000 0.000 0.245 37 I C 2.588 178.631 176.117 -0.124 0.000 1.100 37 I CA 1.273 62.486 61.300 -0.145 0.000 1.374 37 I CB -0.189 37.753 38.000 -0.097 0.000 1.057 37 I HN 0.170 nan 8.210 nan 0.000 0.413 38 N N 1.124 119.771 118.700 -0.089 0.000 2.142 38 N HA -0.133 4.606 4.740 -0.000 0.000 0.186 38 N C 1.842 177.261 175.510 -0.152 0.000 1.023 38 N CA 1.261 54.252 53.050 -0.099 0.000 0.852 38 N CB -0.158 38.286 38.487 -0.072 0.000 0.998 38 N HN 0.223 nan 8.380 nan 0.000 0.424 39 L N 0.313 121.439 121.223 -0.160 0.000 2.083 39 L HA -0.144 4.195 4.340 -0.000 0.000 0.209 39 L C 2.273 178.995 176.870 -0.245 0.000 1.083 39 L CA 1.115 55.802 54.840 -0.255 0.000 0.752 39 L CB -0.331 41.624 42.059 -0.173 0.000 0.899 39 L HN 0.216 nan 8.230 nan 0.000 0.433 40 K N -0.171 120.120 120.400 -0.180 0.000 2.063 40 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 40 K C 1.677 178.186 176.600 -0.151 0.000 1.048 40 K CA 1.538 57.724 56.287 -0.169 0.000 0.928 40 K CB -0.182 32.192 32.500 -0.210 0.000 0.713 40 K HN 0.301 nan 8.250 nan 0.000 0.442 41 D N 0.976 121.289 120.400 -0.146 0.000 2.117 41 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 41 D C 1.991 178.223 176.300 -0.114 0.000 0.982 41 D CA 0.917 54.850 54.000 -0.111 0.000 0.828 41 D CB -0.173 40.571 40.800 -0.094 0.000 0.967 41 D HN 0.115 nan 8.370 nan 0.000 0.464 42 L N 0.295 121.407 121.223 -0.185 0.000 2.017 42 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 42 L C 2.566 179.347 176.870 -0.149 0.000 1.073 42 L CA 0.600 55.317 54.840 -0.205 0.000 0.745 42 L CB -0.426 41.351 42.059 -0.471 0.000 0.894 42 L HN -0.067 nan 8.230 nan 0.000 0.432 43 V N -0.342 119.436 119.914 -0.227 0.000 2.332 43 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 43 V C 2.330 178.430 176.094 0.010 0.000 1.055 43 V CA 1.788 64.052 62.300 -0.060 0.000 1.038 43 V CB -0.490 31.286 31.823 -0.079 0.000 0.651 43 V HN 0.525 nan 8.190 nan 0.000 0.450 44 Q N -0.804 118.978 119.800 -0.030 0.000 2.432 44 Q HA -0.030 4.310 4.340 -0.000 0.000 0.205 44 Q C 0.797 176.798 176.000 0.003 0.000 0.945 44 Q CA 0.068 55.863 55.803 -0.014 0.000 0.924 44 Q CB 0.010 28.727 28.738 -0.035 0.000 1.016 44 Q HN 0.539 nan 8.270 nan 0.000 0.503 45 D N 1.624 122.030 120.400 0.010 0.000 2.434 45 D HA -0.031 4.608 4.640 -0.000 0.000 0.252 45 D C -1.585 174.736 176.300 0.036 0.000 1.185 45 D CA -1.580 52.432 54.000 0.020 0.000 0.886 45 D CB 1.221 42.038 40.800 0.029 0.000 1.148 45 D HN 0.023 nan 8.370 nan 0.000 0.483 46 P HA -0.116 nan 4.420 nan 0.000 0.223 46 P C 0.980 178.298 177.300 0.030 0.000 1.151 46 P CA 0.699 63.815 63.100 0.026 0.000 0.787 46 P CB 0.124 31.834 31.700 0.017 0.000 0.788 47 S N -2.331 113.387 115.700 0.030 0.000 2.593 47 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 47 S C 1.544 176.169 174.600 0.042 0.000 0.966 47 S CA -0.055 58.163 58.200 0.029 0.000 0.914 47 S CB -0.832 62.381 63.200 0.022 0.000 0.776 47 S HN 0.048 nan 8.310 nan 0.000 0.523 48 L N -0.918 120.344 121.223 0.066 0.000 2.985 48 L HA 0.461 4.801 4.340 -0.000 0.000 0.177 48 L C 1.898 178.827 176.870 0.098 0.000 1.387 48 L CA 0.051 54.952 54.840 0.101 0.000 0.982 48 L CB -0.375 41.800 42.059 0.194 0.000 1.376 48 L HN 0.278 nan 8.230 nan 0.000 0.603 49 L N -0.387 120.922 121.223 0.143 0.000 2.609 49 L HA 0.414 4.754 4.340 -0.000 0.000 0.230 49 L C 1.043 177.965 176.870 0.086 0.000 1.064 49 L CA 1.143 56.060 54.840 0.128 0.000 0.873 49 L CB 0.375 42.573 42.059 0.233 0.000 1.139 49 L HN 0.485 nan 8.230 nan 0.000 0.490 50 G N 0.154 108.997 108.800 0.072 0.000 2.249 50 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.273 50 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.273 50 G C 0.651 175.577 174.900 0.043 0.000 1.036 50 G CA 0.315 45.444 45.100 0.047 0.000 0.824 50 G HN 0.801 nan 8.290 nan 0.000 0.504 51 G N -1.466 107.364 108.800 0.050 0.000 2.547 51 G HA2 0.634 4.594 3.960 -0.000 0.000 0.291 51 G HA3 0.634 4.594 3.960 -0.000 0.000 0.291 51 G C -0.108 174.798 174.900 0.011 0.000 1.211 51 G CA 0.329 45.452 45.100 0.038 0.000 0.950 51 G HN 0.530 nan 8.290 nan 0.000 0.504 52 T N 1.179 115.733 114.554 0.000 0.000 2.797 52 T HA 0.334 4.684 4.350 -0.000 0.000 0.279 52 T C 0.130 174.808 174.700 -0.037 0.000 0.991 52 T CA -0.322 61.766 62.100 -0.020 0.000 0.979 52 T CB 1.170 70.025 68.868 -0.022 0.000 0.943 52 T HN 0.182 nan 8.240 nan 0.000 0.444 53 I N 3.544 124.084 120.570 -0.051 0.000 2.347 53 I HA 0.155 4.325 4.170 -0.000 0.000 0.294 53 I C 1.080 177.145 176.117 -0.087 0.000 1.090 53 I CA 0.299 61.558 61.300 -0.068 0.000 1.314 53 I CB 0.511 38.465 38.000 -0.076 0.000 1.423 53 I HN 0.662 nan 8.210 nan 0.000 0.503 54 S N 4.370 119.994 115.700 -0.127 0.000 2.511 54 S HA 0.424 4.894 4.470 -0.000 0.000 0.214 54 S C 0.668 175.104 174.600 -0.274 0.000 0.997 54 S CA -0.119 57.981 58.200 -0.166 0.000 0.908 54 S CB 0.727 63.833 63.200 -0.157 0.000 0.803 54 S HN 0.769 nan 8.310 nan 0.000 0.504 55 A N 1.020 123.618 122.820 -0.370 0.000 2.589 55 A HA 0.726 5.046 4.320 -0.000 0.000 0.296 55 A C -1.975 175.433 177.584 -0.293 0.000 1.062 55 A CA -0.505 51.179 52.037 -0.587 0.000 0.686 55 A CB 1.298 19.357 19.000 -1.569 0.000 1.282 55 A HN 0.223 nan 8.150 nan 0.000 0.404 56 Y N 1.037 121.247 120.300 -0.150 0.000 2.442 56 Y HA 0.689 5.238 4.550 -0.000 0.000 0.330 56 Y C -0.987 175.079 175.900 0.277 0.000 1.100 56 Y CA -0.578 57.591 58.100 0.115 0.000 1.034 56 Y CB 1.659 40.145 38.460 0.044 0.000 1.285 56 Y HN 0.897 nan 8.280 nan 0.000 0.440 57 K N 6.505 126.728 120.400 -0.294 0.000 2.562 57 K HA 0.610 4.929 4.320 -0.000 0.000 0.267 57 K C -2.129 174.234 176.600 -0.394 0.000 0.938 57 K CA -0.651 55.471 56.287 -0.275 0.000 0.840 57 K CB 1.705 34.266 32.500 0.101 0.000 1.390 57 K HN 0.748 nan 8.250 nan 0.000 0.428 58 I N 4.234 124.649 120.570 -0.259 0.000 2.354 58 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 58 I C -0.260 175.882 176.117 0.041 0.000 0.989 58 I CA -0.995 60.255 61.300 -0.082 0.000 1.188 58 I CB 1.683 39.692 38.000 0.014 0.000 1.342 58 I HN 0.367 nan 8.210 nan 0.000 0.457 59 V N 4.636 124.506 119.914 -0.074 0.000 3.001 59 V HA 0.727 4.847 4.120 -0.000 0.000 0.314 59 V C -2.726 173.138 176.094 -0.384 0.000 1.099 59 V CA -2.347 59.785 62.300 -0.281 0.000 0.989 59 V CB 1.686 33.342 31.823 -0.277 0.000 1.040 59 V HN 0.421 nan 8.190 nan 0.000 0.434 60 P HA 0.220 nan 4.420 nan 0.000 0.275 60 P C -0.701 176.445 177.300 -0.258 0.000 1.266 60 P CA -0.147 62.667 63.100 -0.477 0.000 0.793 60 P CB 0.508 31.824 31.700 -0.640 0.000 1.074 61 D N 1.477 121.788 120.400 -0.149 0.000 2.545 61 D HA 0.102 4.742 4.640 -0.000 0.000 0.227 61 D C -0.083 176.153 176.300 -0.108 0.000 1.150 61 D CA 0.719 54.658 54.000 -0.102 0.000 1.046 61 D CB 0.022 40.789 40.800 -0.054 0.000 1.098 61 D HN 0.233 nan 8.370 nan 0.000 0.502 62 E N 1.523 121.641 120.200 -0.136 0.000 2.260 62 E HA 0.123 4.473 4.350 -0.000 0.000 0.266 62 E C 1.085 177.616 176.600 -0.116 0.000 0.887 62 E CA -0.560 55.767 56.400 -0.122 0.000 0.777 62 E CB 2.573 32.185 29.700 -0.147 0.000 1.205 62 E HN 0.201 nan 8.360 nan 0.000 0.414 63 I N 2.142 122.659 120.570 -0.089 0.000 2.151 63 I HA -0.321 3.848 4.170 -0.000 0.000 0.243 63 I C 1.737 177.800 176.117 -0.090 0.000 1.080 63 I CA 1.533 62.783 61.300 -0.083 0.000 1.339 63 I CB 0.428 38.389 38.000 -0.064 0.000 1.039 63 I HN 0.411 nan 8.210 nan 0.000 0.409 64 E N 0.209 120.357 120.200 -0.086 0.000 2.106 64 E HA -0.297 4.053 4.350 -0.000 0.000 0.192 64 E C 1.931 178.467 176.600 -0.106 0.000 0.984 64 E CA 1.402 57.752 56.400 -0.083 0.000 0.806 64 E CB -0.306 29.353 29.700 -0.068 0.000 0.750 64 E HN 0.629 nan 8.360 nan 0.000 0.458 65 E N 0.688 120.810 120.200 -0.130 0.000 2.072 65 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 65 E C 2.155 178.643 176.600 -0.188 0.000 0.985 65 E CA 0.773 57.077 56.400 -0.161 0.000 0.801 65 E CB -0.081 29.497 29.700 -0.203 0.000 0.750 65 E HN 0.176 nan 8.360 nan 0.000 0.452 66 I N 0.752 121.215 120.570 -0.179 0.000 2.179 66 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 66 I C 2.438 178.443 176.117 -0.188 0.000 1.088 66 I CA 1.250 62.433 61.300 -0.194 0.000 1.357 66 I CB -0.236 37.673 38.000 -0.150 0.000 1.051 66 I HN 0.045 nan 8.210 nan 0.000 0.409 67 K N 0.726 121.043 120.400 -0.138 0.000 2.032 67 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 67 K C 2.052 178.577 176.600 -0.125 0.000 1.048 67 K CA 1.679 57.898 56.287 -0.113 0.000 0.927 67 K CB -0.196 32.256 32.500 -0.080 0.000 0.712 67 K HN 0.353 nan 8.250 nan 0.000 0.441 68 E N -0.109 120.015 120.200 -0.127 0.000 2.110 68 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 68 E C 1.958 178.458 176.600 -0.168 0.000 0.988 68 E CA 1.475 57.806 56.400 -0.115 0.000 0.804 68 E CB -0.003 29.639 29.700 -0.095 0.000 0.745 68 E HN 0.283 nan 8.360 nan 0.000 0.458 69 T N 1.339 115.728 114.554 -0.276 0.000 2.737 69 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 69 T C 1.963 176.313 174.700 -0.583 0.000 1.038 69 T CA 0.696 62.488 62.100 -0.512 0.000 1.144 69 T CB -0.186 68.273 68.868 -0.682 0.000 0.866 69 T HN 0.076 nan 8.240 nan 0.000 0.434 70 L N 0.350 121.336 121.223 -0.395 0.000 2.042 70 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 70 L C 2.491 179.321 176.870 -0.067 0.000 1.076 70 L CA 1.328 56.037 54.840 -0.218 0.000 0.749 70 L CB -0.606 41.373 42.059 -0.133 0.000 0.893 70 L HN 0.268 nan 8.230 nan 0.000 0.432 71 I N -0.125 120.405 120.570 -0.067 0.000 2.226 71 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 71 I C 2.194 178.336 176.117 0.042 0.000 1.100 71 I CA 1.660 62.957 61.300 -0.006 0.000 1.374 71 I CB -0.293 37.697 38.000 -0.017 0.000 1.057 71 I HN 0.313 nan 8.210 nan 0.000 0.413 72 D N 0.100 120.520 120.400 0.033 0.000 2.097 72 D HA -0.235 4.405 4.640 -0.000 0.000 0.195 72 D C 1.968 178.437 176.300 0.282 0.000 0.989 72 D CA 1.474 55.551 54.000 0.129 0.000 0.827 72 D CB -0.027 40.851 40.800 0.130 0.000 0.966 72 D HN 0.213 nan 8.370 nan 0.000 0.456 73 W N 0.427 121.729 121.300 0.005 0.000 2.402 73 W HA -0.021 4.639 4.660 -0.000 0.000 0.286 73 W C 2.511 179.037 176.519 0.011 0.000 1.221 73 W CA 0.048 57.399 57.345 0.010 0.000 1.257 73 W CB -1.246 28.221 29.460 0.012 0.000 1.120 73 W HN 0.214 nan 8.180 nan 0.000 0.551 74 C N -0.402 119.037 119.300 0.232 0.000 2.518 74 C HA -0.107 4.353 4.460 -0.000 0.000 0.279 74 C C 2.161 177.208 174.990 0.095 0.000 1.279 74 C CA 1.109 60.207 59.018 0.134 0.000 1.703 74 C CB -1.028 26.768 27.740 0.093 0.000 2.072 74 C HN 0.184 nan 8.230 nan 0.000 0.487 75 D N 0.218 120.671 120.400 0.089 0.000 2.183 75 D HA -0.035 4.604 4.640 -0.000 0.000 0.205 75 D C 2.254 178.592 176.300 0.063 0.000 0.962 75 D CA 0.948 54.986 54.000 0.064 0.000 0.849 75 D CB -0.324 40.508 40.800 0.054 0.000 0.978 75 D HN 0.495 nan 8.370 nan 0.000 0.488 76 E N 0.511 120.759 120.200 0.079 0.000 2.132 76 E HA 0.075 4.425 4.350 -0.000 0.000 0.193 76 E C 1.791 178.423 176.600 0.053 0.000 0.951 76 E CA 0.468 56.908 56.400 0.065 0.000 0.843 76 E CB -0.033 29.713 29.700 0.076 0.000 0.807 76 E HN 0.226 nan 8.360 nan 0.000 0.467 77 K N 0.826 121.265 120.400 0.066 0.000 2.296 77 K HA 0.000 4.320 4.320 -0.000 0.000 0.200 77 K C -0.047 176.557 176.600 0.006 0.000 1.048 77 K CA 0.196 56.491 56.287 0.012 0.000 0.966 77 K CB 0.173 32.643 32.500 -0.050 0.000 0.754 77 K HN 0.109 nan 8.250 nan 0.000 0.466 78 E N 1.184 121.406 120.200 0.036 0.000 2.360 78 E HA -0.212 4.138 4.350 -0.000 0.000 0.238 78 E C -0.712 175.898 176.600 0.017 0.000 1.186 78 E CA 0.104 56.521 56.400 0.029 0.000 0.719 78 E CB -1.899 27.810 29.700 0.014 0.000 1.236 78 E HN 0.343 nan 8.360 nan 0.000 0.386 79 L N 0.575 121.814 121.223 0.027 0.000 2.483 79 L HA 0.046 4.385 4.340 -0.000 0.000 0.276 79 L C 1.880 178.770 176.870 0.034 0.000 1.213 79 L CA -0.070 54.778 54.840 0.013 0.000 0.843 79 L CB 0.137 42.207 42.059 0.020 0.000 1.107 79 L HN 0.185 nan 8.230 nan 0.000 0.487 80 N N 1.428 120.144 118.700 0.026 0.000 2.300 80 N HA 0.040 4.779 4.740 -0.000 0.000 0.179 80 N C -0.185 175.359 175.510 0.056 0.000 1.016 80 N CA 0.767 53.839 53.050 0.037 0.000 0.876 80 N CB 0.428 38.935 38.487 0.032 0.000 0.979 80 N HN 0.309 nan 8.380 nan 0.000 0.432 81 L N 0.522 121.787 121.223 0.069 0.000 2.493 81 L HA 0.498 4.837 4.340 -0.000 0.000 0.265 81 L C -1.763 175.183 176.870 0.127 0.000 0.954 81 L CA -0.386 54.511 54.840 0.096 0.000 0.844 81 L CB 2.087 44.207 42.059 0.102 0.000 1.302 81 L HN -0.151 nan 8.230 nan 0.000 0.405 82 I N 5.684 126.348 120.570 0.157 0.000 2.418 82 I HA 0.420 4.589 4.170 -0.000 0.000 0.287 82 I C -0.955 175.273 176.117 0.185 0.000 1.008 82 I CA -0.543 60.888 61.300 0.218 0.000 1.104 82 I CB 1.783 39.947 38.000 0.273 0.000 1.264 82 I HN 0.433 nan 8.210 nan 0.000 0.438 83 L N 6.095 127.436 121.223 0.196 0.000 2.265 83 L HA 0.441 4.780 4.340 -0.000 0.000 0.289 83 L C 0.423 177.388 176.870 0.159 0.000 1.033 83 L CA -0.541 54.401 54.840 0.169 0.000 0.814 83 L CB 1.418 43.570 42.059 0.156 0.000 1.203 83 L HN 0.606 nan 8.230 nan 0.000 0.423 84 T N -0.879 113.745 114.554 0.117 0.000 2.907 84 T HA 0.440 4.789 4.350 -0.000 0.000 0.284 84 T C -0.047 174.701 174.700 0.079 0.000 1.004 84 T CA -0.624 61.525 62.100 0.081 0.000 1.063 84 T CB 1.895 70.783 68.868 0.033 0.000 0.992 84 T HN 0.512 nan 8.240 nan 0.000 0.483 85 T N 1.155 115.751 114.554 0.069 0.000 2.881 85 T HA 0.653 5.003 4.350 -0.000 0.000 0.291 85 T C 0.051 174.781 174.700 0.049 0.000 0.990 85 T CA 0.727 62.867 62.100 0.066 0.000 0.976 85 T CB 0.011 68.923 68.868 0.074 0.000 0.970 85 T HN 1.885 nan 8.240 nan 0.000 0.438 86 G N 2.255 111.082 108.800 0.045 0.000 2.629 86 G HA2 0.412 4.371 3.960 -0.000 0.000 0.686 86 G HA3 0.412 4.371 3.960 -0.000 0.000 0.686 86 G C 0.575 175.489 174.900 0.023 0.000 1.232 86 G CA 0.361 45.482 45.100 0.036 0.000 0.803 86 G HN 2.116 nan 8.290 nan 0.000 0.638 87 G N -1.372 107.442 108.800 0.023 0.000 2.136 87 G HA2 0.105 4.065 3.960 -0.000 0.000 0.242 87 G HA3 0.105 4.065 3.960 -0.000 0.000 0.242 87 G C 1.100 176.014 174.900 0.022 0.000 0.989 87 G CA 1.700 46.807 45.100 0.012 0.000 0.682 87 G HN 2.608 nan 8.290 nan 0.000 0.522 88 T N -2.622 111.959 114.554 0.045 0.000 3.084 88 T HA 0.590 4.940 4.350 -0.000 0.000 0.270 88 T C 1.342 176.102 174.700 0.100 0.000 1.008 88 T CA 1.014 63.149 62.100 0.059 0.000 0.900 88 T CB 1.132 70.038 68.868 0.062 0.000 1.084 88 T HN 1.233 nan 8.240 nan 0.000 0.538 89 G N 0.422 109.291 108.800 0.115 0.000 2.641 89 G HA2 0.511 4.471 3.960 -0.000 0.000 0.239 89 G HA3 0.511 4.471 3.960 -0.000 0.000 0.239 89 G C -0.168 174.905 174.900 0.288 0.000 1.402 89 G CA -0.776 44.446 45.100 0.204 0.000 1.046 89 G HN 0.111 nan 8.290 nan 0.000 0.565 90 F N 0.996 120.950 119.950 0.007 0.000 2.664 90 F HA 0.382 4.909 4.527 -0.001 0.000 0.296 90 F C 2.141 177.942 175.800 0.003 0.000 1.125 90 F CA -0.271 57.732 58.000 0.004 0.000 1.444 90 F CB -0.436 38.568 39.000 0.005 0.000 1.114 90 F HN 0.335 nan 8.300 nan 0.000 0.576 91 A N 1.297 124.217 122.820 0.167 0.000 2.561 91 A HA 0.055 4.375 4.320 -0.000 0.000 0.234 91 A C -1.247 176.362 177.584 0.041 0.000 1.055 91 A CA -0.757 51.333 52.037 0.088 0.000 0.756 91 A CB -0.411 18.628 19.000 0.065 0.000 0.986 91 A HN 0.099 nan 8.150 nan 0.000 0.505 92 P HA -0.169 nan 4.420 nan 0.000 0.216 92 P C 1.264 178.556 177.300 -0.013 0.000 1.150 92 P CA 1.258 64.356 63.100 -0.004 0.000 0.843 92 P CB 0.079 31.779 31.700 0.000 0.000 0.787 93 R N -0.805 119.692 120.500 -0.005 0.000 2.236 93 R HA 0.013 4.353 4.340 -0.000 0.000 0.208 93 R C -0.094 176.195 176.300 -0.019 0.000 1.036 93 R CA 0.607 56.698 56.100 -0.015 0.000 1.001 93 R CB -0.826 29.468 30.300 -0.010 0.000 0.896 93 R HN 0.270 nan 8.270 nan 0.000 0.464 94 D N 1.319 121.715 120.400 -0.007 0.000 2.346 94 D HA 0.001 4.641 4.640 -0.000 0.000 0.267 94 D C 0.952 177.238 176.300 -0.023 0.000 1.320 94 D CA 0.290 54.288 54.000 -0.004 0.000 0.951 94 D CB 0.973 41.788 40.800 0.025 0.000 1.079 94 D HN -0.002 nan 8.370 nan 0.000 0.509 95 V N -0.089 119.806 119.914 -0.031 0.000 3.276 95 V HA 0.099 4.218 4.120 -0.000 0.000 0.319 95 V C 1.504 177.574 176.094 -0.040 0.000 1.476 95 V CA -0.310 61.965 62.300 -0.041 0.000 1.097 95 V CB 0.309 32.103 31.823 -0.049 0.000 0.988 95 V HN 0.251 nan 8.190 nan 0.000 0.473 96 T N 2.266 116.801 114.554 -0.032 0.000 2.684 96 T HA -0.057 4.292 4.350 -0.000 0.000 0.267 96 T C -0.257 174.428 174.700 -0.024 0.000 1.036 96 T CA 2.719 64.799 62.100 -0.033 0.000 1.148 96 T CB -1.025 67.832 68.868 -0.020 0.000 0.863 96 T HN 0.522 nan 8.240 nan 0.000 0.436 97 P HA -0.021 nan 4.420 nan 0.000 0.217 97 P C 1.275 178.563 177.300 -0.020 0.000 1.150 97 P CA 1.064 64.158 63.100 -0.009 0.000 0.832 97 P CB -0.021 31.678 31.700 -0.003 0.000 0.787 98 E N -0.189 119.993 120.200 -0.030 0.000 2.072 98 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 98 E C 2.152 178.730 176.600 -0.036 0.000 0.985 98 E CA 1.497 57.876 56.400 -0.034 0.000 0.801 98 E CB -1.335 28.341 29.700 -0.040 0.000 0.750 98 E HN 0.131 nan 8.360 nan 0.000 0.452 99 A N 0.283 123.077 122.820 -0.043 0.000 1.902 99 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 99 A C 2.364 179.923 177.584 -0.042 0.000 1.181 99 A CA 2.089 54.096 52.037 -0.051 0.000 0.623 99 A CB -1.045 17.914 19.000 -0.068 0.000 0.818 99 A HN 0.283 nan 8.150 nan 0.000 0.443 100 T N 0.040 114.574 114.554 -0.033 0.000 2.746 100 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 100 T C 1.894 176.586 174.700 -0.015 0.000 1.039 100 T CA 1.764 63.852 62.100 -0.021 0.000 1.142 100 T CB -0.218 68.645 68.868 -0.009 0.000 0.866 100 T HN 0.544 nan 8.240 nan 0.000 0.444 101 K N 0.870 121.261 120.400 -0.015 0.000 2.209 101 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 101 K C 2.261 178.852 176.600 -0.014 0.000 1.048 101 K CA 1.059 57.339 56.287 -0.012 0.000 0.940 101 K CB -0.038 32.453 32.500 -0.014 0.000 0.729 101 K HN 0.466 nan 8.250 nan 0.000 0.451 102 E N 0.208 120.396 120.200 -0.021 0.000 2.358 102 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 102 E C 1.754 178.343 176.600 -0.019 0.000 1.010 102 E CA 1.068 57.455 56.400 -0.021 0.000 0.856 102 E CB 0.337 30.020 29.700 -0.028 0.000 0.795 102 E HN 0.256 nan 8.360 nan 0.000 0.504 103 V N -0.972 118.931 119.914 -0.018 0.000 3.523 103 V HA 0.171 4.291 4.120 -0.000 0.000 0.255 103 V C 1.044 177.136 176.094 -0.003 0.000 1.226 103 V CA -0.296 61.996 62.300 -0.013 0.000 1.092 103 V CB -0.420 31.391 31.823 -0.020 0.000 0.817 103 V HN 0.096 nan 8.190 nan 0.000 0.458 104 I N -0.560 120.010 120.570 -0.001 0.000 2.779 104 I HA 0.380 4.549 4.170 -0.000 0.000 0.285 104 I C 1.138 177.257 176.117 0.004 0.000 1.134 104 I CA 0.077 61.380 61.300 0.006 0.000 1.398 104 I CB 0.772 38.776 38.000 0.008 0.000 1.404 104 I HN 0.056 nan 8.210 nan 0.000 0.587 105 E N 3.281 123.485 120.200 0.007 0.000 2.166 105 E HA 0.178 4.528 4.350 -0.000 0.000 0.192 105 E C -0.149 176.454 176.600 0.004 0.000 0.967 105 E CA 0.443 56.845 56.400 0.005 0.000 0.840 105 E CB 0.353 30.057 29.700 0.006 0.000 0.795 105 E HN 0.578 nan 8.360 nan 0.000 0.470 106 R N 1.117 121.621 120.500 0.006 0.000 2.515 106 R HA 0.259 4.599 4.340 -0.000 0.000 0.291 106 R C -1.046 175.259 176.300 0.008 0.000 1.046 106 R CA -0.332 55.771 56.100 0.006 0.000 0.914 106 R CB 2.210 32.513 30.300 0.005 0.000 1.191 106 R HN -0.006 nan 8.270 nan 0.000 0.435 107 E N 1.563 121.768 120.200 0.007 0.000 2.373 107 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 107 E C -0.651 175.956 176.600 0.011 0.000 1.073 107 E CA -0.201 56.204 56.400 0.010 0.000 0.894 107 E CB 1.055 30.759 29.700 0.007 0.000 1.008 107 E HN 0.675 nan 8.360 nan 0.000 0.420 108 A N 5.386 128.214 122.820 0.015 0.000 3.064 108 A HA 0.287 4.606 4.320 -0.000 0.000 0.339 108 A C -1.924 175.670 177.584 0.017 0.000 1.078 108 A CA -1.138 50.908 52.037 0.016 0.000 0.869 108 A CB 0.443 19.454 19.000 0.020 0.000 1.067 108 A HN 0.542 nan 8.150 nan 0.000 0.480 109 P HA -0.126 nan 4.420 nan 0.000 0.220 109 P C 1.674 178.980 177.300 0.011 0.000 1.148 109 P CA 1.722 64.830 63.100 0.012 0.000 0.803 109 P CB 0.109 31.814 31.700 0.008 0.000 0.782 110 G N 0.440 109.246 108.800 0.011 0.000 2.469 110 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.220 110 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.220 110 G C 1.616 176.522 174.900 0.011 0.000 1.136 110 G CA 0.916 46.021 45.100 0.008 0.000 0.759 110 G HN 0.217 nan 8.290 nan 0.000 0.562 111 M N 0.484 120.095 119.600 0.019 0.000 2.193 111 M HA 0.113 4.592 4.480 -0.000 0.000 0.265 111 M C 3.085 179.405 176.300 0.033 0.000 1.071 111 M CA 1.136 56.452 55.300 0.028 0.000 1.140 111 M CB -0.203 32.417 32.600 0.034 0.000 1.369 111 M HN 0.300 nan 8.290 nan 0.000 0.423 112 A N 0.786 123.624 122.820 0.030 0.000 1.902 112 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 112 A C 2.121 179.717 177.584 0.019 0.000 1.181 112 A CA 1.413 53.470 52.037 0.033 0.000 0.623 112 A CB -0.862 18.156 19.000 0.030 0.000 0.818 112 A HN 0.440 nan 8.150 nan 0.000 0.443 113 L N -0.045 121.181 121.223 0.006 0.000 2.012 113 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 113 L C 2.631 179.478 176.870 -0.037 0.000 1.073 113 L CA 2.492 57.324 54.840 -0.013 0.000 0.748 113 L CB -0.881 41.170 42.059 -0.013 0.000 0.891 113 L HN 0.339 nan 8.230 nan 0.000 0.431 114 A N -0.625 122.177 122.820 -0.031 0.000 1.902 114 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 114 A C 2.289 179.808 177.584 -0.109 0.000 1.181 114 A CA 2.263 54.262 52.037 -0.062 0.000 0.623 114 A CB -0.605 18.386 19.000 -0.016 0.000 0.818 114 A HN 0.585 nan 8.150 nan 0.000 0.443 115 M N -0.813 118.783 119.600 -0.007 0.000 2.117 115 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 115 M C 2.155 178.432 176.300 -0.039 0.000 1.065 115 M CA 1.388 56.726 55.300 0.063 0.000 1.114 115 M CB -0.523 32.164 32.600 0.146 0.000 1.361 115 M HN 0.372 nan 8.290 nan 0.000 0.408 116 L N -0.329 120.872 121.223 -0.036 0.000 2.056 116 L HA -0.192 4.147 4.340 -0.000 0.000 0.207 116 L C 2.607 179.408 176.870 -0.115 0.000 1.078 116 L CA 1.104 55.920 54.840 -0.041 0.000 0.749 116 L CB -0.489 41.564 42.059 -0.010 0.000 0.901 116 L HN 0.372 nan 8.230 nan 0.000 0.433 117 M N -0.782 118.721 119.600 -0.162 0.000 2.175 117 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 117 M C 2.375 178.481 176.300 -0.323 0.000 1.063 117 M CA 1.746 56.934 55.300 -0.186 0.000 1.119 117 M CB -1.036 31.473 32.600 -0.153 0.000 1.377 117 M HN 0.354 nan 8.290 nan 0.000 0.415 118 G N 0.161 108.574 108.800 -0.645 0.000 2.421 118 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 118 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 118 G C 1.635 176.174 174.900 -0.601 0.000 1.171 118 G CA 1.154 45.486 45.100 -1.279 0.000 0.775 118 G HN 0.436 nan 8.290 nan 0.000 0.543 119 S N 0.522 116.065 115.700 -0.263 0.000 2.368 119 S HA 0.002 4.472 4.470 -0.000 0.000 0.225 119 S C 2.263 176.867 174.600 0.006 0.000 1.030 119 S CA 0.754 58.989 58.200 0.058 0.000 0.999 119 S CB -0.242 63.017 63.200 0.098 0.000 0.844 119 S HN 0.294 nan 8.310 nan 0.000 0.459 120 L N 1.579 122.771 121.223 -0.051 0.000 2.201 120 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 120 L C 2.225 179.078 176.870 -0.029 0.000 1.105 120 L CA 0.850 55.669 54.840 -0.035 0.000 0.775 120 L CB -0.569 41.462 42.059 -0.045 0.000 0.913 120 L HN 0.307 nan 8.230 nan 0.000 0.440 121 N N -0.531 118.140 118.700 -0.048 0.000 2.381 121 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 121 N C 1.506 177.030 175.510 0.022 0.000 1.025 121 N CA 0.804 53.841 53.050 -0.021 0.000 0.888 121 N CB 0.227 38.689 38.487 -0.042 0.000 0.965 121 N HN 0.057 nan 8.380 nan 0.000 0.438 122 V N -1.938 118.005 119.914 0.048 0.000 2.500 122 V HA 0.137 4.256 4.120 -0.000 0.000 0.243 122 V C 0.966 177.083 176.094 0.038 0.000 1.039 122 V CA 1.279 63.619 62.300 0.066 0.000 1.053 122 V CB 0.114 32.003 31.823 0.111 0.000 0.695 122 V HN 0.437 nan 8.190 nan 0.000 0.463 123 T N -1.721 112.849 114.554 0.027 0.000 2.957 123 T HA 0.325 4.675 4.350 -0.000 0.000 0.336 123 T C -2.675 172.024 174.700 -0.001 0.000 1.462 123 T CA -0.790 61.317 62.100 0.011 0.000 1.073 123 T CB 1.989 70.864 68.868 0.012 0.000 1.319 123 T HN -0.037 nan 8.240 nan 0.000 0.485 124 P HA 0.114 nan 4.420 nan 0.000 0.225 124 P C 1.589 178.869 177.300 -0.034 0.000 1.148 124 P CA 0.635 63.722 63.100 -0.022 0.000 0.779 124 P CB -0.013 31.674 31.700 -0.023 0.000 0.780 125 L N -1.296 119.906 121.223 -0.035 0.000 2.549 125 L HA -0.003 4.337 4.340 -0.000 0.000 0.229 125 L C 2.413 179.254 176.870 -0.047 0.000 1.158 125 L CA 0.983 55.789 54.840 -0.057 0.000 0.842 125 L CB -1.267 40.763 42.059 -0.048 0.000 0.952 125 L HN 0.079 nan 8.230 nan 0.000 0.452 126 G N 1.229 110.018 108.800 -0.017 0.000 2.479 126 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 126 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 126 G C 1.554 176.451 174.900 -0.005 0.000 1.115 126 G CA 0.723 45.825 45.100 0.003 0.000 0.757 126 G HN 0.567 nan 8.290 nan 0.000 0.560 127 M N -0.656 118.927 119.600 -0.028 0.000 2.659 127 M HA 0.364 4.844 4.480 -0.000 0.000 0.243 127 M C 1.304 177.583 176.300 -0.035 0.000 1.111 127 M CA 0.964 56.255 55.300 -0.016 0.000 1.070 127 M CB -0.088 32.501 32.600 -0.018 0.000 1.525 127 M HN 0.026 nan 8.290 nan 0.000 0.517 128 L N 0.111 121.262 121.223 -0.121 0.000 2.611 128 L HA 0.272 4.612 4.340 -0.000 0.000 0.229 128 L C 0.829 177.729 176.870 0.049 0.000 1.137 128 L CA -0.335 54.340 54.840 -0.275 0.000 0.901 128 L CB -0.014 41.750 42.059 -0.492 0.000 1.098 128 L HN 0.294 nan 8.230 nan 0.000 0.456 129 S N 0.599 116.350 115.700 0.085 0.000 2.541 129 S HA 0.412 4.882 4.470 -0.000 0.000 0.283 129 S C 0.581 175.267 174.600 0.142 0.000 1.196 129 S CA -0.539 57.733 58.200 0.121 0.000 1.062 129 S CB 0.744 63.995 63.200 0.085 0.000 1.009 129 S HN 0.299 nan 8.310 nan 0.000 0.502 130 R N 2.943 123.521 120.500 0.131 0.000 2.816 130 R HA 0.263 4.603 4.340 -0.000 0.000 0.382 130 R C -2.480 173.856 176.300 0.060 0.000 1.140 130 R CA -1.331 54.827 56.100 0.097 0.000 1.050 130 R CB 0.571 30.919 30.300 0.079 0.000 1.396 130 R HN 0.500 nan 8.270 nan 0.000 0.583 131 P HA 0.084 nan 4.420 nan 0.000 0.272 131 P C -0.157 177.167 177.300 0.040 0.000 1.223 131 P CA -0.029 63.103 63.100 0.053 0.000 0.784 131 P CB 1.546 33.285 31.700 0.065 0.000 0.923 132 V N 2.327 122.261 119.914 0.034 0.000 2.628 132 V HA 0.380 4.499 4.120 -0.000 0.000 0.306 132 V C 0.072 176.187 176.094 0.034 0.000 1.045 132 V CA -0.282 62.034 62.300 0.027 0.000 0.905 132 V CB 2.036 33.868 31.823 0.016 0.000 0.997 132 V HN 0.729 nan 8.190 nan 0.000 0.436 133 C N 2.755 122.075 119.300 0.032 0.000 2.563 133 C HA 1.032 5.492 4.460 -0.000 0.000 0.314 133 C C 0.612 175.619 174.990 0.028 0.000 1.199 133 C CA -0.283 58.757 59.018 0.036 0.000 1.564 133 C CB 0.890 28.655 27.740 0.041 0.000 2.173 133 C HN 1.213 nan 8.230 nan 0.000 0.485 134 G N 1.273 110.091 108.800 0.030 0.000 2.495 134 G HA2 0.676 4.636 3.960 -0.000 0.000 0.294 134 G HA3 0.676 4.636 3.960 -0.000 0.000 0.294 134 G C -2.000 172.916 174.900 0.027 0.000 1.397 134 G CA -0.498 44.616 45.100 0.024 0.000 0.790 134 G HN 0.643 nan 8.290 nan 0.000 0.486 135 I N 0.119 120.702 120.570 0.021 0.000 2.509 135 I HA 0.646 4.816 4.170 -0.000 0.000 0.293 135 I C -0.040 176.090 176.117 0.021 0.000 1.020 135 I CA -0.797 60.516 61.300 0.022 0.000 1.088 135 I CB 2.429 40.438 38.000 0.015 0.000 1.267 135 I HN 0.415 nan 8.210 nan 0.000 0.430 136 R N 4.251 124.767 120.500 0.027 0.000 2.500 136 R HA 0.557 4.897 4.340 -0.000 0.000 0.299 136 R C 0.312 176.629 176.300 0.028 0.000 1.038 136 R CA 0.259 56.374 56.100 0.025 0.000 0.903 136 R CB 1.425 31.742 30.300 0.028 0.000 1.177 136 R HN 0.916 nan 8.270 nan 0.000 0.455 137 G N 3.854 112.666 108.800 0.021 0.000 2.591 137 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.298 137 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.298 137 G C 0.289 175.200 174.900 0.019 0.000 1.195 137 G CA 0.547 45.659 45.100 0.020 0.000 0.989 137 G HN 0.650 nan 8.290 nan 0.000 0.551 138 K N 0.942 121.355 120.400 0.023 0.000 2.487 138 K HA 0.211 4.530 4.320 -0.000 0.000 0.192 138 K C 0.428 177.045 176.600 0.028 0.000 1.027 138 K CA 0.862 57.161 56.287 0.020 0.000 1.054 138 K CB 0.221 32.731 32.500 0.017 0.000 0.824 138 K HN 0.377 nan 8.250 nan 0.000 0.510 139 T N 1.829 116.406 114.554 0.039 0.000 2.767 139 T HA 0.265 4.615 4.350 -0.000 0.000 0.284 139 T C -0.782 173.948 174.700 0.052 0.000 0.973 139 T CA -0.706 61.426 62.100 0.054 0.000 0.996 139 T CB 1.341 70.254 68.868 0.075 0.000 0.927 139 T HN -0.066 nan 8.240 nan 0.000 0.456 140 L N 5.115 126.371 121.223 0.055 0.000 2.276 140 L HA 0.578 4.918 4.340 -0.000 0.000 0.286 140 L C -0.902 176.013 176.870 0.075 0.000 1.061 140 L CA -0.377 54.496 54.840 0.055 0.000 0.807 140 L CB 0.116 42.204 42.059 0.049 0.000 1.177 140 L HN 0.601 nan 8.230 nan 0.000 0.429 141 I N 6.365 126.976 120.570 0.068 0.000 2.378 141 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 141 I C -0.707 175.453 176.117 0.072 0.000 0.992 141 I CA -0.543 60.803 61.300 0.077 0.000 1.154 141 I CB 1.509 39.545 38.000 0.060 0.000 1.315 141 I HN 0.382 nan 8.210 nan 0.000 0.448 142 I N 5.452 126.076 120.570 0.089 0.000 2.418 142 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 142 I C -0.483 175.688 176.117 0.091 0.000 1.008 142 I CA -0.719 60.636 61.300 0.092 0.000 1.104 142 I CB 1.453 39.524 38.000 0.118 0.000 1.264 142 I HN 0.483 nan 8.210 nan 0.000 0.438 143 N N 7.177 125.922 118.700 0.075 0.000 2.422 143 N HA 0.527 5.266 4.740 -0.000 0.000 0.264 143 N C -0.508 175.054 175.510 0.086 0.000 1.063 143 N CA -0.191 52.901 53.050 0.069 0.000 0.959 143 N CB 1.499 40.017 38.487 0.052 0.000 1.087 143 N HN 0.451 nan 8.380 nan 0.000 0.483 144 L N 2.901 124.178 121.223 0.091 0.000 2.322 144 L HA 0.621 4.960 4.340 -0.000 0.000 0.269 144 L C -2.079 174.840 176.870 0.082 0.000 1.012 144 L CA -2.168 52.732 54.840 0.100 0.000 0.815 144 L CB 1.696 43.823 42.059 0.113 0.000 1.295 144 L HN 0.215 nan 8.230 nan 0.000 0.438 145 P HA 0.041 nan 4.420 nan 0.000 0.271 145 P C 0.462 177.798 177.300 0.060 0.000 1.244 145 P CA -0.120 63.022 63.100 0.070 0.000 0.793 145 P CB 0.601 32.344 31.700 0.072 0.000 0.984 146 G N -0.176 108.655 108.800 0.053 0.000 2.464 146 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.217 146 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.217 146 G C 0.456 175.382 174.900 0.044 0.000 1.138 146 G CA 0.419 45.547 45.100 0.048 0.000 0.793 146 G HN 0.647 nan 8.290 nan 0.000 0.539 147 S N -0.366 115.358 115.700 0.040 0.000 2.592 147 S HA 0.251 4.720 4.470 -0.000 0.000 0.271 147 S C 1.264 175.880 174.600 0.028 0.000 1.326 147 S CA -0.011 58.209 58.200 0.032 0.000 1.024 147 S CB 2.067 65.285 63.200 0.029 0.000 0.921 147 S HN 0.309 nan 8.310 nan 0.000 0.527 148 K N 1.856 122.268 120.400 0.019 0.000 2.032 148 K HA -0.183 4.136 4.320 -0.000 0.000 0.209 148 K C 2.109 178.711 176.600 0.004 0.000 1.048 148 K CA 1.617 57.908 56.287 0.008 0.000 0.927 148 K CB -0.312 32.189 32.500 0.001 0.000 0.712 148 K HN 0.753 nan 8.250 nan 0.000 0.441 149 K N -0.328 120.076 120.400 0.008 0.000 2.026 149 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 149 K C 2.097 178.703 176.600 0.011 0.000 1.048 149 K CA 1.685 57.975 56.287 0.005 0.000 0.929 149 K CB -0.370 32.136 32.500 0.010 0.000 0.713 149 K HN 0.344 nan 8.250 nan 0.000 0.439 150 G N 0.303 109.120 108.800 0.029 0.000 2.402 150 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 150 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 150 G C 1.557 176.490 174.900 0.055 0.000 1.162 150 G CA 1.105 46.235 45.100 0.050 0.000 0.777 150 G HN 0.508 nan 8.290 nan 0.000 0.539 151 S N 0.065 115.793 115.700 0.047 0.000 2.383 151 S HA -0.168 4.301 4.470 -0.000 0.000 0.227 151 S C 2.240 176.873 174.600 0.056 0.000 1.026 151 S CA 1.653 59.888 58.200 0.059 0.000 0.981 151 S CB -0.422 62.803 63.200 0.043 0.000 0.818 151 S HN 0.521 nan 8.310 nan 0.000 0.472 152 Q N 1.172 120.981 119.800 0.014 0.000 2.079 152 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 152 Q C 2.113 178.102 176.000 -0.019 0.000 0.974 152 Q CA 1.625 57.433 55.803 0.009 0.000 0.840 152 Q CB -0.210 28.514 28.738 -0.022 0.000 0.898 152 Q HN 0.758 nan 8.270 nan 0.000 0.430 153 E N -0.413 119.721 120.200 -0.109 0.000 2.051 153 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 153 E C 2.198 178.472 176.600 -0.543 0.000 0.991 153 E CA 1.361 57.536 56.400 -0.375 0.000 0.799 153 E CB -0.087 29.456 29.700 -0.261 0.000 0.748 153 E HN 0.432 nan 8.360 nan 0.000 0.449 154 C N 0.401 119.650 119.300 -0.086 0.000 2.429 154 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 154 C C 2.418 177.485 174.990 0.130 0.000 1.262 154 C CA 0.309 59.419 59.018 0.153 0.000 1.733 154 C CB -0.955 26.909 27.740 0.207 0.000 2.010 154 C HN 0.438 nan 8.230 nan 0.000 0.483 155 F N 1.650 121.581 119.950 -0.032 0.000 2.134 155 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 155 F C 2.543 178.318 175.800 -0.042 0.000 1.097 155 F CA 1.750 59.742 58.000 -0.014 0.000 1.264 155 F CB -0.449 38.541 39.000 -0.018 0.000 1.001 155 F HN 0.207 nan 8.300 nan 0.000 0.479 156 Q N -0.136 119.617 119.800 -0.078 0.000 2.167 156 Q HA -0.166 4.173 4.340 -0.000 0.000 0.202 156 Q C 2.351 178.247 176.000 -0.173 0.000 0.970 156 Q CA 1.640 57.326 55.803 -0.195 0.000 0.855 156 Q CB -0.811 27.813 28.738 -0.190 0.000 0.911 156 Q HN 0.542 nan 8.270 nan 0.000 0.438 157 F N 0.850 120.778 119.950 -0.037 0.000 2.171 157 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 157 F C 2.260 178.018 175.800 -0.071 0.000 1.090 157 F CA 0.737 58.715 58.000 -0.037 0.000 1.293 157 F CB -0.150 38.846 39.000 -0.007 0.000 1.013 157 F HN 0.100 nan 8.300 nan 0.000 0.486 158 I N -2.660 117.944 120.570 0.056 0.000 3.645 158 I HA 0.024 4.194 4.170 -0.000 0.000 0.300 158 I C 2.014 178.049 176.117 -0.137 0.000 1.260 158 I CA 0.182 61.469 61.300 -0.022 0.000 1.365 158 I CB -0.305 37.689 38.000 -0.011 0.000 1.077 158 I HN 0.042 nan 8.210 nan 0.000 0.439 159 L N 3.271 124.319 121.223 -0.292 0.000 2.051 159 L HA -0.072 4.268 4.340 -0.000 0.000 0.214 159 L C -0.540 176.230 176.870 -0.166 0.000 1.076 159 L CA 2.475 57.089 54.840 -0.377 0.000 0.758 159 L CB -1.763 40.001 42.059 -0.492 0.000 0.890 159 L HN 0.167 nan 8.230 nan 0.000 0.433 160 P HA -0.110 nan 4.420 nan 0.000 0.221 160 P C 1.046 178.334 177.300 -0.020 0.000 1.145 160 P CA 1.803 64.877 63.100 -0.042 0.000 0.795 160 P CB -0.161 31.527 31.700 -0.020 0.000 0.775 161 A N -1.829 120.981 122.820 -0.017 0.000 2.267 161 A HA 0.132 4.452 4.320 -0.000 0.000 0.213 161 A C 1.936 179.536 177.584 0.028 0.000 1.192 161 A CA 0.068 52.118 52.037 0.021 0.000 0.851 161 A CB -1.007 18.008 19.000 0.024 0.000 0.881 161 A HN 0.070 nan 8.150 nan 0.000 0.494 162 L N -0.074 121.141 121.223 -0.013 0.000 1.994 162 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 162 L C -0.469 176.419 176.870 0.030 0.000 1.071 162 L CA 1.604 56.442 54.840 -0.004 0.000 0.745 162 L CB -1.474 40.558 42.059 -0.045 0.000 0.892 162 L HN 0.201 nan 8.230 nan 0.000 0.431 163 P HA -0.207 nan 4.420 nan 0.000 0.215 163 P C 1.329 178.682 177.300 0.089 0.000 1.157 163 P CA 1.560 64.696 63.100 0.060 0.000 0.874 163 P CB -0.024 31.709 31.700 0.054 0.000 0.790 164 H N -0.363 118.707 119.070 0.001 0.000 2.389 164 H HA 0.033 4.589 4.556 -0.001 0.000 0.299 164 H C 1.822 177.157 175.328 0.010 0.000 1.081 164 H CA 1.618 57.668 56.048 0.003 0.000 1.345 164 H CB -0.778 28.982 29.762 -0.002 0.000 1.393 164 H HN -0.059 nan 8.280 nan 0.000 0.520 165 A N 0.469 123.271 122.820 -0.030 0.000 1.877 165 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 165 A C 2.569 180.112 177.584 -0.068 0.000 1.186 165 A CA 1.687 53.681 52.037 -0.072 0.000 0.620 165 A CB -0.876 18.121 19.000 -0.006 0.000 0.822 165 A HN 0.469 nan 8.150 nan 0.000 0.443 166 I N -0.127 120.431 120.570 -0.021 0.000 2.226 166 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 166 I C 1.939 178.049 176.117 -0.012 0.000 1.100 166 I CA 1.553 62.854 61.300 0.001 0.000 1.374 166 I CB -0.387 37.632 38.000 0.031 0.000 1.057 166 I HN 0.250 nan 8.210 nan 0.000 0.413 167 D N 0.687 121.072 120.400 -0.026 0.000 2.123 167 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 167 D C 2.289 178.549 176.300 -0.067 0.000 0.992 167 D CA 1.284 55.273 54.000 -0.019 0.000 0.833 167 D CB -0.276 40.519 40.800 -0.010 0.000 0.954 167 D HN 0.291 nan 8.370 nan 0.000 0.455 168 L N 0.039 121.161 121.223 -0.169 0.000 2.191 168 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 168 L C 2.135 178.965 176.870 -0.066 0.000 1.103 168 L CA 0.531 55.282 54.840 -0.149 0.000 0.769 168 L CB -0.120 41.803 42.059 -0.226 0.000 0.908 168 L HN 0.039 nan 8.230 nan 0.000 0.438 169 L N -1.376 119.820 121.223 -0.045 0.000 2.585 169 L HA 0.051 4.390 4.340 -0.000 0.000 0.226 169 L C 2.392 179.261 176.870 -0.001 0.000 1.113 169 L CA 0.034 54.863 54.840 -0.017 0.000 0.876 169 L CB -0.196 41.858 42.059 -0.008 0.000 1.072 169 L HN 0.130 nan 8.230 nan 0.000 0.468 170 R N 0.358 120.861 120.500 0.006 0.000 2.127 170 R HA -0.142 4.197 4.340 -0.000 0.000 0.238 170 R C 0.629 176.935 176.300 0.009 0.000 1.134 170 R CA 1.236 57.346 56.100 0.017 0.000 0.975 170 R CB -0.094 30.232 30.300 0.044 0.000 0.865 170 R HN 0.316 nan 8.270 nan 0.000 0.447 171 D N -0.074 120.332 120.400 0.010 0.000 2.368 171 D HA 0.142 4.782 4.640 -0.000 0.000 0.218 171 D C -0.101 176.202 176.300 0.004 0.000 1.112 171 D CA 0.043 54.048 54.000 0.007 0.000 0.834 171 D CB 0.371 41.178 40.800 0.012 0.000 0.953 171 D HN 0.167 nan 8.370 nan 0.000 0.505 172 A N 0.851 123.673 122.820 0.004 0.000 2.466 172 A HA 0.221 4.541 4.320 -0.000 0.000 0.238 172 A C 0.432 178.019 177.584 0.005 0.000 1.074 172 A CA -0.117 51.922 52.037 0.004 0.000 0.774 172 A CB 0.454 19.457 19.000 0.005 0.000 1.015 172 A HN 0.029 nan 8.150 nan 0.000 0.498 173 I N 1.434 122.007 120.570 0.005 0.000 2.472 173 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 173 I C 0.185 176.308 176.117 0.009 0.000 1.016 173 I CA -0.338 60.966 61.300 0.006 0.000 1.348 173 I CB 1.193 39.194 38.000 0.002 0.000 1.417 173 I HN 0.259 nan 8.210 nan 0.000 0.521 174 V N 7.584 127.506 119.914 0.013 0.000 2.353 174 V HA 0.146 4.266 4.120 -0.000 0.000 0.264 174 V C 1.448 177.551 176.094 0.015 0.000 1.049 174 V CA -0.466 61.845 62.300 0.018 0.000 0.896 174 V CB 0.398 32.236 31.823 0.024 0.000 1.025 174 V HN 0.719 nan 8.190 nan 0.000 0.475 175 K N 3.117 123.524 120.400 0.011 0.000 2.063 175 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 175 K C 1.889 178.491 176.600 0.003 0.000 1.048 175 K CA 1.642 57.931 56.287 0.003 0.000 0.928 175 K CB -0.176 32.324 32.500 -0.000 0.000 0.713 175 K HN 0.753 nan 8.250 nan 0.000 0.442 176 V N -0.669 119.257 119.914 0.019 0.000 2.759 176 V HA -0.121 3.999 4.120 -0.000 0.000 0.256 176 V C 1.683 177.812 176.094 0.059 0.000 1.080 176 V CA 1.344 63.665 62.300 0.036 0.000 1.101 176 V CB -0.295 31.556 31.823 0.046 0.000 0.698 176 V HN 0.087 nan 8.190 nan 0.000 0.477 177 K N 0.651 121.079 120.400 0.047 0.000 2.166 177 K HA 0.067 4.387 4.320 -0.000 0.000 0.201 177 K C 2.128 178.753 176.600 0.042 0.000 1.052 177 K CA 1.362 57.685 56.287 0.059 0.000 0.969 177 K CB -0.334 32.193 32.500 0.044 0.000 0.761 177 K HN 0.711 nan 8.250 nan 0.000 0.459 178 E N 1.405 121.612 120.200 0.012 0.000 2.110 178 E HA -0.145 4.204 4.350 -0.000 0.000 0.193 178 E C 1.695 178.271 176.600 -0.041 0.000 0.988 178 E CA 1.389 57.785 56.400 -0.007 0.000 0.804 178 E CB 0.157 29.850 29.700 -0.011 0.000 0.745 178 E HN 0.074 nan 8.360 nan 0.000 0.458 179 V N -1.387 118.471 119.914 -0.093 0.000 2.720 179 V HA -0.124 3.995 4.120 -0.000 0.000 0.256 179 V C 1.283 177.150 176.094 -0.379 0.000 1.082 179 V CA 1.606 63.769 62.300 -0.229 0.000 1.101 179 V CB -0.521 31.122 31.823 -0.300 0.000 0.693 179 V HN 0.292 nan 8.190 nan 0.000 0.479 180 H N -0.284 118.789 119.070 0.003 0.000 2.486 180 H HA 0.468 5.024 4.556 -0.001 0.000 0.284 180 H C -0.149 175.181 175.328 0.003 0.000 1.103 180 H CA -0.044 56.006 56.048 0.003 0.000 1.089 180 H CB 0.374 30.138 29.762 0.004 0.000 1.603 180 H HN 0.565 nan 8.280 nan 0.000 0.557 181 D N 0.000 120.435 120.400 0.059 0.000 6.856 181 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 181 D CA 0.000 54.024 54.000 0.041 0.000 0.868 181 D CB 0.000 40.817 40.800 0.028 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683