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 2qbj_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA DATA SEQUENCE HY 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.303 176.300 0.005 0.000 0.893 2 R CA 0.000 56.103 56.100 0.005 0.000 0.921 2 R CB 0.000 30.303 30.300 0.006 0.000 0.687 3 R N 1.758 122.261 120.500 0.005 0.000 1.967 3 R HA 0.209 4.549 4.340 0.000 0.000 0.184 3 R C 0.113 176.416 176.300 0.005 0.000 1.350 3 R CA 0.509 56.612 56.100 0.005 0.000 1.232 3 R CB -0.405 29.897 30.300 0.004 0.000 0.813 3 R HN 0.467 nan 8.270 nan 0.000 0.512 4 R N 1.310 121.813 120.500 0.005 0.000 2.502 4 R HA 0.046 4.386 4.340 0.000 0.000 0.292 4 R C -0.497 175.806 176.300 0.005 0.000 0.998 4 R CA -0.031 56.072 56.100 0.005 0.000 1.056 4 R CB 0.356 30.659 30.300 0.004 0.000 0.939 4 R HN 0.068 nan 8.270 nan 0.000 0.411 5 V N 5.936 125.853 119.914 0.006 0.000 2.509 5 V HA 0.317 4.437 4.120 0.000 0.000 0.284 5 V C 0.626 176.724 176.094 0.006 0.000 1.047 5 V CA -0.442 61.861 62.300 0.006 0.000 0.952 5 V CB 1.228 33.056 31.823 0.007 0.000 0.988 5 V HN 0.589 nan 8.190 nan 0.000 0.469 6 I N 2.651 123.225 120.570 0.006 0.000 2.562 6 I HA 0.688 4.859 4.170 0.000 0.000 0.301 6 I C 0.958 177.079 176.117 0.006 0.000 1.003 6 I CA -0.231 61.072 61.300 0.005 0.000 1.127 6 I CB 2.009 40.012 38.000 0.005 0.000 1.304 6 I HN 0.762 nan 8.210 nan 0.000 0.446 7 G N 2.578 111.382 108.800 0.006 0.000 3.019 7 G HA2 0.248 4.208 3.960 0.000 0.000 0.152 7 G HA3 0.248 4.208 3.960 0.000 0.000 0.152 7 G C -0.833 174.071 174.900 0.005 0.000 1.320 7 G CA -0.289 44.814 45.100 0.006 0.000 1.013 7 G HN 0.575 nan 8.290 nan 0.000 0.593 8 Q N 0.200 120.003 119.800 0.006 0.000 2.279 8 Q HA 0.314 4.654 4.340 0.000 0.000 0.256 8 Q C -0.030 175.974 176.000 0.007 0.000 0.937 8 Q CA -0.570 55.237 55.803 0.006 0.000 0.933 8 Q CB 0.876 29.618 28.738 0.007 0.000 1.189 8 Q HN 0.434 nan 8.270 nan 0.000 0.417 9 R N 4.209 124.713 120.500 0.006 0.000 2.242 9 R HA 0.093 4.433 4.340 0.000 0.000 0.334 9 R C -0.609 175.696 176.300 0.009 0.000 1.071 9 R CA -0.275 55.829 56.100 0.007 0.000 0.922 9 R CB 0.449 30.753 30.300 0.006 0.000 1.023 9 R HN 0.496 nan 8.270 nan 0.000 0.458 10 K N 4.310 124.716 120.400 0.009 0.000 2.472 10 K HA -0.004 4.316 4.320 0.000 0.000 0.280 10 K C -0.671 175.937 176.600 0.012 0.000 1.028 10 K CA 0.266 56.560 56.287 0.011 0.000 1.045 10 K CB 0.294 32.800 32.500 0.011 0.000 0.902 10 K HN 0.411 nan 8.250 nan 0.000 0.478 11 I N 4.016 124.595 120.570 0.015 0.000 2.525 11 I HA 0.190 4.360 4.170 0.000 0.000 0.301 11 I C -0.221 175.908 176.117 0.021 0.000 0.992 11 I CA -0.917 60.394 61.300 0.018 0.000 1.162 11 I CB 1.093 39.105 38.000 0.020 0.000 1.332 11 I HN 0.400 nan 8.210 nan 0.000 0.458 12 L N 7.273 128.509 121.223 0.022 0.000 2.462 12 L HA 0.296 4.636 4.340 0.000 0.000 0.272 12 L C -1.920 174.970 176.870 0.033 0.000 1.166 12 L CA -1.207 53.648 54.840 0.024 0.000 0.880 12 L CB 0.197 42.270 42.059 0.024 0.000 1.142 12 L HN 0.478 nan 8.230 nan 0.000 0.473 13 P HA -0.055 nan 4.420 nan 0.000 0.269 13 P C -0.680 176.657 177.300 0.061 0.000 1.211 13 P CA -0.299 62.827 63.100 0.043 0.000 0.781 13 P CB 0.488 32.210 31.700 0.038 0.000 0.877 14 D N 2.154 122.603 120.400 0.082 0.000 2.586 14 D HA -0.064 4.576 4.640 0.000 0.000 0.234 14 D C -0.923 175.454 176.300 0.128 0.000 1.132 14 D CA -0.730 53.352 54.000 0.136 0.000 0.860 14 D CB 0.394 41.309 40.800 0.191 0.000 1.159 14 D HN 0.238 nan 8.370 nan 0.000 0.490 15 P HA -0.118 nan 4.420 nan 0.000 0.237 15 P C 0.597 177.877 177.300 -0.034 0.000 1.178 15 P CA 0.810 63.950 63.100 0.065 0.000 0.766 15 P CB 0.372 32.125 31.700 0.089 0.000 0.876 16 K N -1.760 118.617 120.400 -0.038 0.000 2.481 16 K HA 0.189 4.509 4.320 0.000 0.000 0.210 16 K C 0.240 176.486 176.600 -0.591 0.000 1.161 16 K CA 0.021 56.070 56.287 -0.396 0.000 1.023 16 K CB 0.781 32.788 32.500 -0.822 0.000 0.971 16 K HN 0.045 nan 8.250 nan 0.000 0.577 17 F N -0.213 119.755 119.950 0.030 0.000 2.974 17 F HA 0.227 4.754 4.527 0.000 0.000 0.357 17 F C 0.682 176.484 175.800 0.003 0.000 1.114 17 F CA 0.021 58.028 58.000 0.011 0.000 1.099 17 F CB 1.293 40.304 39.000 0.018 0.000 1.205 17 F HN 0.055 nan 8.300 nan 0.000 0.535 18 G N 2.733 111.614 108.800 0.135 0.000 2.334 18 G HA2 -0.118 3.842 3.960 0.000 0.000 0.279 18 G HA3 -0.118 3.842 3.960 0.000 0.000 0.279 18 G C -0.133 174.818 174.900 0.086 0.000 0.918 18 G CA 0.776 45.928 45.100 0.085 0.000 1.314 18 G HN 0.615 nan 8.290 nan 0.000 0.463 19 S N -0.567 115.181 115.700 0.081 0.000 2.750 19 S HA 0.526 4.996 4.470 0.000 0.000 0.276 19 S C 0.609 175.227 174.600 0.031 0.000 1.165 19 S CA -0.059 58.168 58.200 0.045 0.000 1.047 19 S CB 1.829 65.041 63.200 0.020 0.000 1.056 19 S HN 0.378 nan 8.310 nan 0.000 0.481 20 E N 1.855 122.074 120.200 0.032 0.000 2.147 20 E HA -0.229 4.121 4.350 0.000 0.000 0.199 20 E C 1.838 178.460 176.600 0.037 0.000 1.005 20 E CA 2.094 58.514 56.400 0.033 0.000 0.810 20 E CB -0.680 29.038 29.700 0.030 0.000 0.736 20 E HN 0.852 nan 8.360 nan 0.000 0.460 21 L N -0.685 120.559 121.223 0.036 0.000 1.955 21 L HA -0.217 4.123 4.340 0.000 0.000 0.213 21 L C 2.462 179.357 176.870 0.042 0.000 1.072 21 L CA 1.523 56.401 54.840 0.063 0.000 0.755 21 L CB -0.990 41.122 42.059 0.088 0.000 0.888 21 L HN 0.020 nan 8.230 nan 0.000 0.432 22 L N 0.388 121.551 121.223 -0.101 0.000 2.079 22 L HA -0.198 4.143 4.340 0.000 0.000 0.210 22 L C 3.124 179.990 176.870 -0.008 0.000 1.081 22 L CA 1.135 55.836 54.840 -0.232 0.000 0.752 22 L CB -0.883 40.965 42.059 -0.351 0.000 0.896 22 L HN 0.465 nan 8.230 nan 0.000 0.433 23 A N 0.483 123.316 122.820 0.022 0.000 1.863 23 A HA -0.358 3.962 4.320 0.000 0.000 0.218 23 A C 2.355 179.975 177.584 0.060 0.000 1.233 23 A CA 2.540 54.605 52.037 0.047 0.000 0.655 23 A CB -0.734 18.293 19.000 0.044 0.000 0.839 23 A HN 0.349 nan 8.150 nan 0.000 0.454 24 K N -1.795 118.645 120.400 0.068 0.000 2.160 24 K HA -0.187 4.133 4.320 0.000 0.000 0.206 24 K C 1.739 178.385 176.600 0.075 0.000 1.047 24 K CA 1.685 58.008 56.287 0.059 0.000 0.930 24 K CB -0.325 32.210 32.500 0.058 0.000 0.720 24 K HN 0.478 nan 8.250 nan 0.000 0.450 25 F N 0.738 120.678 119.950 -0.016 0.000 2.102 25 F HA -0.189 4.338 4.527 0.000 0.000 0.298 25 F C 1.840 177.614 175.800 -0.045 0.000 1.105 25 F CA 1.579 59.576 58.000 -0.006 0.000 1.239 25 F CB -0.289 38.716 39.000 0.009 0.000 0.991 25 F HN -0.065 nan 8.300 nan 0.000 0.474 26 V N -1.061 118.911 119.914 0.096 0.000 3.078 26 V HA -0.161 3.959 4.120 0.000 0.000 0.265 26 V C 1.792 177.842 176.094 -0.073 0.000 1.122 26 V CA 2.090 64.374 62.300 -0.026 0.000 1.141 26 V CB -0.905 30.894 31.823 -0.039 0.000 0.735 26 V HN 0.450 nan 8.190 nan 0.000 0.498 27 N N 0.082 118.745 118.700 -0.062 0.000 2.402 27 N HA 0.106 4.846 4.740 0.000 0.000 0.174 27 N C 1.665 177.119 175.510 -0.094 0.000 1.027 27 N CA 1.147 54.163 53.050 -0.056 0.000 0.891 27 N CB 0.191 38.664 38.487 -0.023 0.000 1.016 27 N HN 0.413 nan 8.380 nan 0.000 0.439 28 I N 1.631 122.110 120.570 -0.151 0.000 2.202 28 I HA -0.193 3.977 4.170 0.000 0.000 0.242 28 I C 2.386 178.386 176.117 -0.194 0.000 1.091 28 I CA 0.774 61.969 61.300 -0.175 0.000 1.368 28 I CB -1.164 36.691 38.000 -0.241 0.000 1.058 28 I HN 0.120 nan 8.210 nan 0.000 0.410 29 L N 0.030 121.085 121.223 -0.280 0.000 2.291 29 L HA -0.029 4.311 4.340 0.000 0.000 0.214 29 L C 1.580 178.378 176.870 -0.120 0.000 1.120 29 L CA 0.371 55.081 54.840 -0.217 0.000 0.799 29 L CB 0.059 41.955 42.059 -0.271 0.000 0.925 29 L HN 0.139 nan 8.230 nan 0.000 0.446 30 M N 0.274 119.813 119.600 -0.102 0.000 2.252 30 M HA 0.151 4.631 4.480 0.000 0.000 0.329 30 M C -0.688 175.585 176.300 -0.045 0.000 1.101 30 M CA 0.512 55.777 55.300 -0.058 0.000 1.117 30 M CB 0.785 33.359 32.600 -0.044 0.000 1.563 30 M HN 0.009 nan 8.290 nan 0.000 0.445 31 V N 4.031 123.928 119.914 -0.029 0.000 3.049 31 V HA 0.316 4.436 4.120 0.000 0.000 0.309 31 V C -1.011 175.075 176.094 -0.013 0.000 1.148 31 V CA -0.370 61.917 62.300 -0.022 0.000 0.990 31 V CB 2.130 33.941 31.823 -0.020 0.000 1.039 31 V HN 1.031 nan 8.190 nan 0.000 0.430 32 D N 3.736 124.130 120.400 -0.011 0.000 2.782 32 D HA -0.186 4.455 4.640 0.000 0.000 0.231 32 D C 1.048 177.346 176.300 -0.005 0.000 1.163 32 D CA 1.916 55.912 54.000 -0.007 0.000 0.680 32 D CB -1.389 39.408 40.800 -0.005 0.000 1.062 32 D HN 1.830 nan 8.370 nan 0.000 0.425 33 G N -0.053 108.743 108.800 -0.006 0.000 2.305 33 G HA2 -0.388 3.572 3.960 0.000 0.000 0.287 33 G HA3 -0.388 3.572 3.960 0.000 0.000 0.287 33 G C 0.250 175.150 174.900 -0.000 0.000 1.036 33 G CA 0.571 45.669 45.100 -0.003 0.000 0.887 33 G HN 0.505 nan 8.290 nan 0.000 0.505 34 K N -0.198 120.201 120.400 -0.001 0.000 2.778 34 K HA 0.282 4.602 4.320 0.000 0.000 0.238 34 K C 1.543 178.147 176.600 0.006 0.000 1.233 34 K CA -0.307 55.982 56.287 0.003 0.000 1.195 34 K CB 0.707 33.208 32.500 0.003 0.000 1.743 34 K HN 0.282 nan 8.250 nan 0.000 0.418 35 K N 1.232 121.637 120.400 0.009 0.000 2.059 35 K HA -0.247 4.073 4.320 0.000 0.000 0.212 35 K C 2.103 178.722 176.600 0.031 0.000 1.050 35 K CA 2.358 58.655 56.287 0.016 0.000 0.927 35 K CB 0.034 32.547 32.500 0.020 0.000 0.714 35 K HN 0.415 nan 8.250 nan 0.000 0.447 36 S N -0.311 115.410 115.700 0.033 0.000 2.365 36 S HA -0.219 4.251 4.470 0.000 0.000 0.221 36 S C 2.037 176.668 174.600 0.050 0.000 1.037 36 S CA 2.029 60.257 58.200 0.046 0.000 1.060 36 S CB -1.268 61.952 63.200 0.033 0.000 0.974 36 S HN 0.346 nan 8.310 nan 0.000 0.427 37 T N 3.227 117.801 114.554 0.033 0.000 2.624 37 T HA -0.137 4.213 4.350 0.000 0.000 0.268 37 T C 2.199 176.917 174.700 0.030 0.000 1.041 37 T CA 1.933 64.051 62.100 0.030 0.000 1.159 37 T CB -1.250 67.628 68.868 0.017 0.000 0.863 37 T HN 0.699 nan 8.240 nan 0.000 0.434 38 A N 1.616 124.445 122.820 0.014 0.000 1.842 38 A HA -0.241 4.079 4.320 0.000 0.000 0.217 38 A C 2.152 179.733 177.584 -0.004 0.000 1.206 38 A CA 2.247 54.279 52.037 -0.007 0.000 0.630 38 A CB -1.011 17.974 19.000 -0.025 0.000 0.839 38 A HN 0.639 nan 8.150 nan 0.000 0.447 39 E N -0.119 120.091 120.200 0.017 0.000 2.068 39 E HA -0.240 4.110 4.350 0.000 0.000 0.207 39 E C 2.352 179.021 176.600 0.115 0.000 1.032 39 E CA 1.908 58.327 56.400 0.031 0.000 0.839 39 E CB -0.363 29.459 29.700 0.202 0.000 0.758 39 E HN 0.631 nan 8.360 nan 0.000 0.457 40 S N 0.833 116.655 115.700 0.204 0.000 2.372 40 S HA -0.214 4.256 4.470 0.000 0.000 0.227 40 S C 2.080 176.776 174.600 0.160 0.000 1.044 40 S CA 1.276 59.614 58.200 0.230 0.000 1.050 40 S CB -0.392 62.886 63.200 0.130 0.000 0.901 40 S HN 0.217 nan 8.310 nan 0.000 0.447 41 I N 1.192 121.810 120.570 0.080 0.000 2.208 41 I HA -0.176 3.994 4.170 0.000 0.000 0.245 41 I C 2.257 178.403 176.117 0.047 0.000 1.097 41 I CA 1.001 62.335 61.300 0.057 0.000 1.363 41 I CB -0.593 37.424 38.000 0.030 0.000 1.051 41 I HN 0.169 nan 8.210 nan 0.000 0.413 42 V N 0.349 120.250 119.914 -0.022 0.000 2.255 42 V HA -0.319 3.801 4.120 0.000 0.000 0.247 42 V C 2.281 178.327 176.094 -0.080 0.000 1.051 42 V CA 2.082 64.343 62.300 -0.066 0.000 1.018 42 V CB -0.900 30.784 31.823 -0.232 0.000 0.641 42 V HN 0.283 nan 8.190 nan 0.000 0.445 43 Y N 0.455 120.819 120.300 0.108 0.000 2.181 43 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 43 Y C 2.945 178.897 175.900 0.087 0.000 1.146 43 Y CA 1.423 59.589 58.100 0.109 0.000 1.164 43 Y CB -1.176 37.348 38.460 0.107 0.000 0.982 43 Y HN 0.250 nan 8.280 nan 0.000 0.515 44 S N 0.200 116.029 115.700 0.215 0.000 2.369 44 S HA -0.332 4.138 4.470 0.000 0.000 0.225 44 S C 2.305 176.972 174.600 0.111 0.000 1.043 44 S CA 1.925 60.209 58.200 0.140 0.000 1.074 44 S CB -0.691 62.571 63.200 0.104 0.000 0.962 44 S HN 0.466 nan 8.310 nan 0.000 0.433 45 A N 0.582 123.461 122.820 0.098 0.000 2.016 45 A HA 0.192 4.512 4.320 0.000 0.000 0.217 45 A C 2.131 179.761 177.584 0.077 0.000 1.162 45 A CA 1.224 53.310 52.037 0.082 0.000 0.662 45 A CB -0.692 18.360 19.000 0.086 0.000 0.812 45 A HN 0.563 nan 8.150 nan 0.000 0.450 46 L N 0.176 121.448 121.223 0.082 0.000 2.017 46 L HA -0.146 4.194 4.340 0.000 0.000 0.208 46 L C 2.196 179.108 176.870 0.071 0.000 1.073 46 L CA 2.249 57.119 54.840 0.049 0.000 0.745 46 L CB -0.503 41.582 42.059 0.043 0.000 0.894 46 L HN 0.380 nan 8.230 nan 0.000 0.432 47 E N -1.082 119.196 120.200 0.129 0.000 2.106 47 E HA -0.144 4.206 4.350 0.000 0.000 0.192 47 E C 2.102 178.748 176.600 0.076 0.000 0.984 47 E CA 1.552 58.024 56.400 0.119 0.000 0.806 47 E CB -0.736 29.046 29.700 0.136 0.000 0.750 47 E HN 0.507 nan 8.360 nan 0.000 0.458 48 T N 2.477 117.073 114.554 0.070 0.000 2.708 48 T HA -0.105 4.245 4.350 0.000 0.000 0.266 48 T C 1.989 176.713 174.700 0.041 0.000 1.037 48 T CA 0.717 62.848 62.100 0.053 0.000 1.146 48 T CB -0.263 68.636 68.868 0.052 0.000 0.865 48 T HN 0.084 nan 8.240 nan 0.000 0.435 49 L N 0.549 121.795 121.223 0.039 0.000 1.994 49 L HA -0.135 4.205 4.340 0.000 0.000 0.208 49 L C 2.968 179.851 176.870 0.021 0.000 1.071 49 L CA 1.653 56.509 54.840 0.027 0.000 0.745 49 L CB -0.794 41.280 42.059 0.025 0.000 0.892 49 L HN 0.291 nan 8.230 nan 0.000 0.431 50 A N -0.758 122.074 122.820 0.020 0.000 1.917 50 A HA -0.320 4.000 4.320 0.000 0.000 0.219 50 A C 2.193 179.791 177.584 0.023 0.000 1.182 50 A CA 2.090 54.136 52.037 0.015 0.000 0.633 50 A CB -0.763 18.248 19.000 0.018 0.000 0.819 50 A HN 0.582 nan 8.150 nan 0.000 0.448 51 Q N 0.040 119.859 119.800 0.032 0.000 2.050 51 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 51 Q C 2.273 178.286 176.000 0.022 0.000 0.980 51 Q CA 1.947 57.767 55.803 0.029 0.000 0.840 51 Q CB -0.268 28.491 28.738 0.034 0.000 0.898 51 Q HN 0.746 nan 8.270 nan 0.000 0.424 52 R N 0.393 120.906 120.500 0.022 0.000 2.088 52 R HA -0.121 4.219 4.340 0.000 0.000 0.232 52 R C 2.526 178.833 176.300 0.013 0.000 1.136 52 R CA 2.069 58.179 56.100 0.017 0.000 0.926 52 R CB -0.601 29.709 30.300 0.017 0.000 0.837 52 R HN 0.403 nan 8.270 nan 0.000 0.429 53 S N -0.515 115.191 115.700 0.011 0.000 2.595 53 S HA 0.043 4.513 4.470 0.000 0.000 0.235 53 S C 1.642 176.247 174.600 0.008 0.000 0.974 53 S CA 0.638 58.842 58.200 0.007 0.000 0.942 53 S CB 0.104 63.306 63.200 0.003 0.000 0.766 53 S HN 0.666 nan 8.310 nan 0.000 0.536 54 G N 2.057 110.864 108.800 0.012 0.000 2.412 54 G HA2 -0.380 3.580 3.960 0.000 0.000 0.252 54 G HA3 -0.380 3.580 3.960 0.000 0.000 0.252 54 G C 0.146 175.054 174.900 0.013 0.000 1.038 54 G CA 0.659 45.767 45.100 0.013 0.000 0.628 54 G HN 0.842 nan 8.290 nan 0.000 0.531 55 K N 1.221 121.627 120.400 0.009 0.000 2.126 55 K HA 0.591 4.911 4.320 0.000 0.000 0.257 55 K C 0.804 177.406 176.600 0.004 0.000 1.007 55 K CA 0.168 56.458 56.287 0.006 0.000 0.928 55 K CB 1.236 33.736 32.500 0.000 0.000 1.013 55 K HN 0.705 nan 8.250 nan 0.000 0.473 56 S N 0.852 116.554 115.700 0.002 0.000 2.550 56 S HA -0.084 4.386 4.470 0.000 0.000 0.285 56 S C 0.664 175.231 174.600 -0.055 0.000 1.326 56 S CA 0.179 58.373 58.200 -0.010 0.000 1.037 56 S CB 0.407 63.602 63.200 -0.009 0.000 0.838 56 S HN 0.641 nan 8.310 nan 0.000 0.519 57 E N 3.401 123.535 120.200 -0.110 0.000 2.038 57 E HA -0.172 4.178 4.350 0.000 0.000 0.195 57 E C 1.880 178.379 176.600 -0.168 0.000 1.000 57 E CA 1.992 58.299 56.400 -0.154 0.000 0.803 57 E CB -0.821 28.727 29.700 -0.253 0.000 0.750 57 E HN 0.749 nan 8.360 nan 0.000 0.448 58 L N 0.517 121.560 121.223 -0.301 0.000 2.137 58 L HA -0.223 4.117 4.340 0.000 0.000 0.213 58 L C 2.061 178.928 176.870 -0.005 0.000 1.085 58 L CA 1.879 56.600 54.840 -0.198 0.000 0.760 58 L CB -0.986 40.928 42.059 -0.240 0.000 0.893 58 L HN 0.130 nan 8.230 nan 0.000 0.434 59 E N 1.371 121.555 120.200 -0.027 0.000 2.021 59 E HA -0.055 4.295 4.350 0.000 0.000 0.189 59 E C 2.482 179.080 176.600 -0.004 0.000 0.980 59 E CA 0.910 57.306 56.400 -0.007 0.000 0.803 59 E CB -0.299 29.392 29.700 -0.015 0.000 0.766 59 E HN 0.468 nan 8.360 nan 0.000 0.449 60 A N 1.357 124.174 122.820 -0.006 0.000 1.978 60 A HA -0.209 4.111 4.320 0.000 0.000 0.220 60 A C 1.991 179.569 177.584 -0.011 0.000 1.170 60 A CA 1.238 53.269 52.037 -0.010 0.000 0.636 60 A CB -0.774 18.223 19.000 -0.005 0.000 0.810 60 A HN 0.325 nan 8.150 nan 0.000 0.448 61 F N 0.662 120.519 119.950 -0.155 0.000 2.051 61 F HA -0.138 4.389 4.527 0.000 0.000 0.296 61 F C 2.278 177.980 175.800 -0.162 0.000 1.122 61 F CA 2.161 60.038 58.000 -0.205 0.000 1.201 61 F CB -0.269 38.562 39.000 -0.281 0.000 0.978 61 F HN 0.229 nan 8.300 nan 0.000 0.472 62 E N 0.495 120.598 120.200 -0.163 0.000 2.085 62 E HA -0.165 4.185 4.350 0.000 0.000 0.194 62 E C 2.427 178.897 176.600 -0.217 0.000 0.994 62 E CA 1.479 57.738 56.400 -0.234 0.000 0.801 62 E CB -0.633 29.032 29.700 -0.058 0.000 0.743 62 E HN 0.350 nan 8.360 nan 0.000 0.453 63 V N 1.479 121.311 119.914 -0.136 0.000 2.231 63 V HA -0.345 3.775 4.120 0.000 0.000 0.248 63 V C 2.574 178.591 176.094 -0.127 0.000 1.054 63 V CA 2.193 64.432 62.300 -0.102 0.000 1.015 63 V CB -1.116 30.669 31.823 -0.062 0.000 0.638 63 V HN 0.336 nan 8.190 nan 0.000 0.444 64 A N -0.285 122.439 122.820 -0.159 0.000 1.873 64 A HA -0.231 4.089 4.320 0.000 0.000 0.218 64 A C 2.122 179.598 177.584 -0.180 0.000 1.193 64 A CA 2.290 54.238 52.037 -0.150 0.000 0.629 64 A CB -0.725 18.179 19.000 -0.161 0.000 0.826 64 A HN 0.427 nan 8.150 nan 0.000 0.447 65 L N -0.177 120.854 121.223 -0.319 0.000 2.042 65 L HA -0.191 4.149 4.340 0.000 0.000 0.210 65 L C 2.291 179.060 176.870 -0.169 0.000 1.076 65 L CA 2.130 56.793 54.840 -0.295 0.000 0.749 65 L CB -0.959 40.818 42.059 -0.471 0.000 0.893 65 L HN 0.486 nan 8.230 nan 0.000 0.432 66 E N -0.563 119.546 120.200 -0.151 0.000 2.339 66 E HA -0.231 4.119 4.350 0.000 0.000 0.201 66 E C 1.538 178.111 176.600 -0.045 0.000 1.015 66 E CA 1.125 57.473 56.400 -0.087 0.000 0.841 66 E CB -0.090 29.565 29.700 -0.075 0.000 0.754 66 E HN 0.597 nan 8.360 nan 0.000 0.508 67 N N -0.755 117.921 118.700 -0.039 0.000 2.545 67 N HA -0.023 4.717 4.740 0.000 0.000 0.190 67 N C 1.823 177.356 175.510 0.038 0.000 1.043 67 N CA 0.507 53.559 53.050 0.003 0.000 0.879 67 N CB 0.317 38.804 38.487 0.000 0.000 1.210 67 N HN -0.002 nan 8.380 nan 0.000 0.437 68 V N 1.993 121.920 119.914 0.023 0.000 2.427 68 V HA -0.071 4.049 4.120 0.000 0.000 0.248 68 V C 1.041 177.178 176.094 0.072 0.000 1.051 68 V CA 0.798 63.152 62.300 0.091 0.000 1.048 68 V CB -0.461 31.400 31.823 0.063 0.000 0.666 68 V HN 0.195 nan 8.190 nan 0.000 0.456 69 R N 1.701 122.184 120.500 -0.030 0.000 2.486 69 R HA 0.023 4.363 4.340 0.000 0.000 0.303 69 R C -1.728 174.605 176.300 0.054 0.000 0.958 69 R CA -0.581 55.478 56.100 -0.069 0.000 1.077 69 R CB 0.078 30.334 30.300 -0.074 0.000 0.921 69 R HN 0.395 nan 8.270 nan 0.000 0.406 70 P HA 0.065 nan 4.420 nan 0.000 0.342 70 P C 0.379 177.841 177.300 0.269 0.000 1.397 70 P CA 0.337 63.630 63.100 0.322 0.000 0.838 70 P CB 0.591 32.450 31.700 0.265 0.000 2.030 71 T N -3.836 110.904 114.554 0.309 0.000 3.470 71 T HA 0.094 4.444 4.350 0.000 0.000 0.279 71 T C -0.809 173.891 174.700 -0.000 0.000 0.871 71 T CA 0.474 62.595 62.100 0.034 0.000 0.841 71 T CB -0.825 67.965 68.868 -0.129 0.000 1.175 71 T HN 0.329 nan 8.240 nan 0.000 0.765 72 V N 1.506 121.475 119.914 0.092 0.000 2.932 72 V HA 0.964 5.084 4.120 0.000 0.000 0.307 72 V C -1.179 175.040 176.094 0.207 0.000 1.147 72 V CA -0.569 61.756 62.300 0.042 0.000 0.951 72 V CB 1.782 33.533 31.823 -0.119 0.000 1.031 72 V HN 0.678 nan 8.190 nan 0.000 0.426 73 E N 2.647 122.906 120.200 0.098 0.000 2.460 73 E HA 0.782 5.132 4.350 0.000 0.000 0.277 73 E C -1.287 175.343 176.600 0.049 0.000 1.010 73 E CA -1.043 55.417 56.400 0.101 0.000 0.838 73 E CB 2.458 32.226 29.700 0.113 0.000 1.448 73 E HN 1.384 nan 8.360 nan 0.000 0.462 74 V N -0.960 118.982 119.914 0.046 0.000 2.617 74 V HA 0.672 4.792 4.120 0.000 0.000 0.298 74 V C -0.396 175.710 176.094 0.020 0.000 1.048 74 V CA -0.763 61.554 62.300 0.028 0.000 0.964 74 V CB 1.419 33.260 31.823 0.030 0.000 1.004 74 V HN 0.602 nan 8.190 nan 0.000 0.466 75 K N 3.033 123.437 120.400 0.007 0.000 2.559 75 K HA 0.383 4.703 4.320 0.000 0.000 0.249 75 K C -0.093 176.505 176.600 -0.003 0.000 0.958 75 K CA -0.052 56.238 56.287 0.006 0.000 0.901 75 K CB 1.496 34.001 32.500 0.008 0.000 1.124 75 K HN 1.084 nan 8.250 nan 0.000 0.437 76 S N 3.350 119.048 115.700 -0.003 0.000 2.561 76 S HA -0.011 4.459 4.470 0.000 0.000 0.294 76 S C 0.022 174.617 174.600 -0.009 0.000 1.294 76 S CA 0.421 58.615 58.200 -0.011 0.000 1.055 76 S CB 0.306 63.500 63.200 -0.011 0.000 0.819 76 S HN 0.550 nan 8.310 nan 0.000 0.503 77 R N 2.792 123.284 120.500 -0.013 0.000 2.850 77 R HA 0.268 4.608 4.340 0.000 0.000 0.266 77 R C -0.846 175.432 176.300 -0.037 0.000 1.782 77 R CA -0.358 55.740 56.100 -0.004 0.000 1.310 77 R CB 0.356 30.673 30.300 0.028 0.000 1.337 77 R HN 0.577 nan 8.270 nan 0.000 0.546 78 R N 3.186 123.655 120.500 -0.051 0.000 2.606 78 R HA 0.155 4.495 4.340 0.000 0.000 0.276 78 R C -1.004 175.248 176.300 -0.079 0.000 1.416 78 R CA 0.234 56.284 56.100 -0.083 0.000 1.064 78 R CB -0.302 29.962 30.300 -0.059 0.000 1.117 78 R HN 0.275 nan 8.270 nan 0.000 0.543 79 V N 0.988 120.830 119.914 -0.120 0.000 2.540 79 V HA 0.431 4.551 4.120 0.000 0.000 0.302 79 V C 0.827 176.842 176.094 -0.132 0.000 1.035 79 V CA -0.499 61.754 62.300 -0.078 0.000 0.873 79 V CB 1.886 33.712 31.823 0.005 0.000 0.992 79 V HN 0.842 nan 8.190 nan 0.000 0.428 80 G N 3.458 112.213 108.800 -0.074 0.000 2.324 80 G HA2 0.102 4.062 3.960 0.000 0.000 0.292 80 G HA3 0.102 4.062 3.960 0.000 0.000 0.292 80 G C 1.169 176.008 174.900 -0.101 0.000 1.079 80 G CA 0.495 45.553 45.100 -0.070 0.000 1.026 80 G HN 2.290 nan 8.290 nan 0.000 0.506 81 G N -1.555 107.193 108.800 -0.087 0.000 2.249 81 G HA2 -0.005 3.955 3.960 0.000 0.000 0.269 81 G HA3 -0.005 3.955 3.960 0.000 0.000 0.269 81 G C 0.732 175.560 174.900 -0.120 0.000 0.979 81 G CA 1.742 46.792 45.100 -0.083 0.000 0.644 81 G HN 2.483 nan 8.290 nan 0.000 0.546 82 S N -0.288 115.292 115.700 -0.200 0.000 2.532 82 S HA 0.712 5.182 4.470 0.000 0.000 0.299 82 S C -0.141 174.199 174.600 -0.433 0.000 1.105 82 S CA 0.296 58.327 58.200 -0.281 0.000 1.018 82 S CB 2.148 65.162 63.200 -0.310 0.000 1.021 82 S HN 1.305 nan 8.310 nan 0.000 0.483 83 T N 0.440 114.808 114.554 -0.311 0.000 2.860 83 T HA 0.492 4.842 4.350 0.000 0.000 0.299 83 T C -0.730 173.765 174.700 -0.342 0.000 1.045 83 T CA -0.308 61.633 62.100 -0.266 0.000 1.071 83 T CB 0.035 68.830 68.868 -0.122 0.000 0.985 83 T HN 0.708 nan 8.240 nan 0.000 0.537 84 Y N -0.161 120.019 120.300 -0.200 0.000 2.433 84 Y HA 0.283 4.833 4.550 0.000 0.000 0.337 84 Y C 0.276 175.982 175.900 -0.323 0.000 1.026 84 Y CA -1.369 56.494 58.100 -0.394 0.000 1.037 84 Y CB 2.510 40.657 38.460 -0.521 0.000 1.245 84 Y HN 0.493 nan 8.280 nan 0.000 0.443 85 Q N 3.133 122.839 119.800 -0.157 0.000 2.823 85 Q HA 0.178 4.518 4.340 0.000 0.000 0.370 85 Q C -0.414 175.537 176.000 -0.082 0.000 1.110 85 Q CA -0.325 55.434 55.803 -0.073 0.000 0.990 85 Q CB 0.315 29.057 28.738 0.007 0.000 1.383 85 Q HN 0.407 nan 8.270 nan 0.000 0.430 86 V N 3.919 123.743 119.914 -0.149 0.000 2.557 86 V HA 0.014 4.134 4.120 0.000 0.000 0.301 86 V C -1.582 174.510 176.094 -0.002 0.000 1.026 86 V CA -0.482 61.775 62.300 -0.073 0.000 1.137 86 V CB -0.031 31.738 31.823 -0.092 0.000 0.917 86 V HN 0.323 nan 8.190 nan 0.000 0.484 87 P HA 0.485 nan 4.420 nan 0.000 0.276 87 P C -0.800 176.482 177.300 -0.030 0.000 1.261 87 P CA -0.221 62.885 63.100 0.011 0.000 0.800 87 P CB 2.062 33.777 31.700 0.026 0.000 1.066 88 V N -0.189 119.674 119.914 -0.086 0.000 3.022 88 V HA 0.121 4.241 4.120 0.000 0.000 0.272 88 V C -1.041 174.971 176.094 -0.137 0.000 1.584 88 V CA -0.671 61.555 62.300 -0.124 0.000 0.974 88 V CB 1.843 33.651 31.823 -0.025 0.000 1.219 88 V HN 0.540 nan 8.190 nan 0.000 0.450 89 E N 3.513 123.598 120.200 -0.192 0.000 2.410 89 E HA 0.496 4.846 4.350 0.000 0.000 0.255 89 E C -0.249 176.325 176.600 -0.042 0.000 1.194 89 E CA 0.028 56.356 56.400 -0.121 0.000 0.955 89 E CB 0.769 30.399 29.700 -0.117 0.000 0.988 89 E HN 1.083 nan 8.360 nan 0.000 0.461 90 V N -1.104 118.796 119.914 -0.022 0.000 2.407 90 V HA 0.535 4.655 4.120 0.000 0.000 0.291 90 V C 0.030 176.115 176.094 -0.016 0.000 1.018 90 V CA -1.276 61.018 62.300 -0.009 0.000 0.842 90 V CB 1.281 33.105 31.823 0.002 0.000 0.996 90 V HN 0.459 nan 8.190 nan 0.000 0.426 91 R N 5.785 126.278 120.500 -0.011 0.000 2.973 91 R HA 0.168 4.508 4.340 0.000 0.000 0.277 91 R C -1.064 175.225 176.300 -0.019 0.000 1.000 91 R CA 0.203 56.297 56.100 -0.011 0.000 1.175 91 R CB 0.072 30.369 30.300 -0.004 0.000 1.113 91 R HN 0.630 nan 8.270 nan 0.000 0.495 92 P HA -0.204 nan 4.420 nan 0.000 0.208 92 P C 1.117 178.401 177.300 -0.027 0.000 1.195 92 P CA 2.212 65.299 63.100 -0.021 0.000 0.927 92 P CB -0.357 31.336 31.700 -0.013 0.000 0.778 93 V N -0.896 119.008 119.914 -0.017 0.000 2.311 93 V HA -0.282 3.838 4.120 0.000 0.000 0.256 93 V C 2.802 178.877 176.094 -0.031 0.000 1.077 93 V CA 2.360 64.650 62.300 -0.016 0.000 1.067 93 V CB -1.814 30.005 31.823 -0.007 0.000 0.659 93 V HN 0.026 nan 8.190 nan 0.000 0.451 94 R N 0.457 120.936 120.500 -0.035 0.000 2.057 94 R HA -0.095 4.245 4.340 0.000 0.000 0.229 94 R C 2.591 178.835 176.300 -0.094 0.000 1.136 94 R CA 1.960 58.029 56.100 -0.051 0.000 0.952 94 R CB -0.554 29.726 30.300 -0.033 0.000 0.848 94 R HN 0.631 nan 8.270 nan 0.000 0.430 95 R N 0.522 120.969 120.500 -0.087 0.000 2.122 95 R HA -0.202 4.138 4.340 0.000 0.000 0.236 95 R C 1.935 178.124 176.300 -0.185 0.000 1.129 95 R CA 2.540 58.565 56.100 -0.126 0.000 0.925 95 R CB -0.353 29.900 30.300 -0.078 0.000 0.850 95 R HN 0.263 nan 8.270 nan 0.000 0.431 96 N N 0.261 118.886 118.700 -0.125 0.000 2.061 96 N HA -0.206 4.534 4.740 0.000 0.000 0.193 96 N C 1.623 177.053 175.510 -0.134 0.000 1.030 96 N CA 1.777 54.758 53.050 -0.116 0.000 0.856 96 N CB -0.516 37.944 38.487 -0.046 0.000 1.023 96 N HN 0.391 nan 8.380 nan 0.000 0.424 97 A N 1.270 124.021 122.820 -0.115 0.000 1.849 97 A HA -0.172 4.148 4.320 0.000 0.000 0.217 97 A C 2.243 179.684 177.584 -0.239 0.000 1.202 97 A CA 1.477 53.446 52.037 -0.113 0.000 0.629 97 A CB -1.139 17.811 19.000 -0.084 0.000 0.834 97 A HN 0.248 nan 8.150 nan 0.000 0.447 98 L N -0.885 120.110 121.223 -0.380 0.000 1.978 98 L HA -0.310 4.030 4.340 0.000 0.000 0.218 98 L C 3.160 179.302 176.870 -1.212 0.000 1.075 98 L CA 1.534 55.906 54.840 -0.780 0.000 0.767 98 L CB -0.850 40.688 42.059 -0.868 0.000 0.890 98 L HN 0.498 nan 8.230 nan 0.000 0.434 99 A N -0.174 122.087 122.820 -0.932 0.000 1.884 99 A HA -0.301 4.019 4.320 0.000 0.000 0.219 99 A C 2.304 179.745 177.584 -0.237 0.000 1.197 99 A CA 2.429 54.111 52.037 -0.591 0.000 0.637 99 A CB -0.640 18.161 19.000 -0.332 0.000 0.827 99 A HN 0.394 nan 8.150 nan 0.000 0.450 100 M N -1.686 117.841 119.600 -0.123 0.000 2.080 100 M HA -0.195 4.285 4.480 0.000 0.000 0.260 100 M C 2.476 178.807 176.300 0.052 0.000 1.068 100 M CA 2.133 57.514 55.300 0.135 0.000 1.109 100 M CB -0.396 32.362 32.600 0.262 0.000 1.342 100 M HN 0.510 nan 8.290 nan 0.000 0.405 101 R N -0.038 120.423 120.500 -0.066 0.000 2.080 101 R HA -0.201 4.139 4.340 0.000 0.000 0.236 101 R C 2.038 178.430 176.300 0.154 0.000 1.137 101 R CA 2.081 58.177 56.100 -0.007 0.000 0.943 101 R CB -0.215 30.079 30.300 -0.010 0.000 0.846 101 R HN 0.404 nan 8.270 nan 0.000 0.431 102 W N 0.883 122.182 121.300 -0.001 0.000 2.318 102 W HA -0.162 4.498 4.660 0.000 0.000 0.313 102 W C 2.089 178.613 176.519 0.007 0.000 1.221 102 W CA 0.552 57.893 57.345 -0.006 0.000 1.266 102 W CB -1.104 28.348 29.460 -0.014 0.000 1.150 102 W HN 0.158 nan 8.180 nan 0.000 0.496 103 I N -0.149 120.582 120.570 0.268 0.000 2.118 103 I HA -0.352 3.818 4.170 0.000 0.000 0.241 103 I C 2.236 178.442 176.117 0.149 0.000 1.070 103 I CA 1.738 63.159 61.300 0.201 0.000 1.327 103 I CB -1.227 36.922 38.000 0.247 0.000 1.034 103 I HN -0.240 nan 8.210 nan 0.000 0.405 104 V N 0.615 120.584 119.914 0.092 0.000 2.214 104 V HA -0.314 3.806 4.120 0.000 0.000 0.245 104 V C 2.366 178.474 176.094 0.024 0.000 1.047 104 V CA 2.166 64.467 62.300 0.001 0.000 0.998 104 V CB -0.922 30.817 31.823 -0.140 0.000 0.633 104 V HN 0.406 nan 8.190 nan 0.000 0.446 105 E N 0.260 120.482 120.200 0.036 0.000 2.108 105 E HA -0.313 4.037 4.350 0.000 0.000 0.203 105 E C 2.278 178.898 176.600 0.032 0.000 1.022 105 E CA 1.705 58.125 56.400 0.033 0.000 0.823 105 E CB -0.426 29.306 29.700 0.053 0.000 0.744 105 E HN 0.608 nan 8.360 nan 0.000 0.456 106 A N 1.137 123.988 122.820 0.050 0.000 1.877 106 A HA -0.131 4.189 4.320 0.000 0.000 0.216 106 A C 2.385 179.989 177.584 0.034 0.000 1.186 106 A CA 1.823 53.881 52.037 0.035 0.000 0.620 106 A CB -0.780 18.248 19.000 0.047 0.000 0.822 106 A HN 0.325 nan 8.150 nan 0.000 0.443 107 A N 0.125 122.975 122.820 0.050 0.000 1.883 107 A HA -0.213 4.107 4.320 0.000 0.000 0.217 107 A C 2.187 179.790 177.584 0.031 0.000 1.186 107 A CA 1.705 53.771 52.037 0.048 0.000 0.624 107 A CB -0.562 18.480 19.000 0.070 0.000 0.822 107 A HN 0.571 nan 8.150 nan 0.000 0.444 108 R N -0.783 119.731 120.500 0.022 0.000 2.170 108 R HA -0.075 4.265 4.340 0.000 0.000 0.242 108 R C 1.357 177.663 176.300 0.009 0.000 1.145 108 R CA 1.270 57.377 56.100 0.011 0.000 0.984 108 R CB -0.147 30.154 30.300 0.001 0.000 0.869 108 R HN 0.171 nan 8.270 nan 0.000 0.455 109 K N 0.696 121.102 120.400 0.010 0.000 2.410 109 K HA 0.095 4.415 4.320 0.000 0.000 0.200 109 K C 1.060 177.664 176.600 0.006 0.000 1.023 109 K CA 0.136 56.426 56.287 0.005 0.000 1.149 109 K CB 0.344 32.844 32.500 -0.000 0.000 0.859 109 K HN 0.122 nan 8.250 nan 0.000 0.514 110 R N -0.447 120.060 120.500 0.012 0.000 2.339 110 R HA -0.018 4.322 4.340 0.000 0.000 0.199 110 R C 1.002 177.308 176.300 0.010 0.000 1.018 110 R CA 0.617 56.725 56.100 0.012 0.000 1.036 110 R CB -0.058 30.253 30.300 0.019 0.000 0.899 110 R HN 0.254 nan 8.270 nan 0.000 0.473 111 G N 1.859 110.664 108.800 0.009 0.000 2.309 111 G HA2 -0.352 3.608 3.960 0.000 0.000 0.286 111 G HA3 -0.352 3.608 3.960 0.000 0.000 0.286 111 G C -0.189 174.716 174.900 0.009 0.000 1.002 111 G CA 1.038 46.142 45.100 0.007 0.000 0.786 111 G HN 0.361 nan 8.290 nan 0.000 0.511 112 D N -0.618 119.789 120.400 0.012 0.000 2.080 112 D HA 0.309 4.949 4.640 0.000 0.000 0.267 112 D C 1.974 178.282 176.300 0.013 0.000 1.165 112 D CA 0.154 54.162 54.000 0.014 0.000 0.982 112 D CB 0.226 41.037 40.800 0.018 0.000 1.172 112 D HN 0.007 nan 8.370 nan 0.000 0.503 113 K N -0.485 119.925 120.400 0.015 0.000 2.054 113 K HA 0.221 4.541 4.320 0.000 0.000 0.207 113 K C 0.361 176.970 176.600 0.016 0.000 1.031 113 K CA 0.639 56.935 56.287 0.015 0.000 0.952 113 K CB -0.220 32.289 32.500 0.015 0.000 0.775 113 K HN 0.162 nan 8.250 nan 0.000 0.447 114 S N 0.437 116.149 115.700 0.020 0.000 2.566 114 S HA 0.171 4.641 4.470 0.000 0.000 0.298 114 S C 0.721 175.336 174.600 0.025 0.000 1.083 114 S CA -0.579 57.634 58.200 0.021 0.000 0.978 114 S CB 1.958 65.172 63.200 0.024 0.000 1.073 114 S HN 0.130 nan 8.310 nan 0.000 0.491 115 M N 3.317 122.931 119.600 0.024 0.000 2.151 115 M HA -0.211 4.269 4.480 0.000 0.000 0.256 115 M C 1.993 178.317 176.300 0.040 0.000 1.072 115 M CA 2.656 57.973 55.300 0.028 0.000 1.090 115 M CB -1.447 31.166 32.600 0.022 0.000 1.294 115 M HN 0.889 nan 8.290 nan 0.000 0.415 116 A N -0.137 122.709 122.820 0.044 0.000 1.915 116 A HA -0.254 4.066 4.320 0.000 0.000 0.220 116 A C 2.382 179.998 177.584 0.053 0.000 1.198 116 A CA 2.346 54.416 52.037 0.055 0.000 0.647 116 A CB -1.411 17.622 19.000 0.055 0.000 0.825 116 A HN 0.666 nan 8.150 nan 0.000 0.456 117 L N -0.955 120.294 121.223 0.043 0.000 1.989 117 L HA -0.257 4.083 4.340 0.000 0.000 0.211 117 L C 2.981 179.875 176.870 0.040 0.000 1.071 117 L CA 2.016 56.879 54.840 0.039 0.000 0.749 117 L CB -0.358 41.720 42.059 0.031 0.000 0.890 117 L HN 0.454 nan 8.230 nan 0.000 0.431 118 R N -0.571 119.952 120.500 0.038 0.000 2.080 118 R HA -0.250 4.090 4.340 0.000 0.000 0.236 118 R C 2.121 178.453 176.300 0.053 0.000 1.137 118 R CA 1.703 57.827 56.100 0.039 0.000 0.943 118 R CB -0.950 29.370 30.300 0.033 0.000 0.846 118 R HN 0.240 nan 8.270 nan 0.000 0.431 119 L N 1.118 122.381 121.223 0.066 0.000 1.990 119 L HA -0.193 4.147 4.340 0.000 0.000 0.213 119 L C 2.385 179.312 176.870 0.094 0.000 1.072 119 L CA 2.187 57.086 54.840 0.098 0.000 0.755 119 L CB -0.765 41.365 42.059 0.118 0.000 0.889 119 L HN 0.237 nan 8.230 nan 0.000 0.432 120 A N -0.354 122.511 122.820 0.075 0.000 1.865 120 A HA -0.290 4.030 4.320 0.000 0.000 0.217 120 A C 2.092 179.706 177.584 0.049 0.000 1.191 120 A CA 2.305 54.379 52.037 0.062 0.000 0.623 120 A CB -1.152 17.880 19.000 0.053 0.000 0.826 120 A HN 0.737 nan 8.150 nan 0.000 0.444 121 N N -0.832 117.894 118.700 0.044 0.000 2.104 121 N HA -0.207 4.533 4.740 0.000 0.000 0.190 121 N C 1.845 177.377 175.510 0.036 0.000 1.024 121 N CA 1.367 54.438 53.050 0.034 0.000 0.853 121 N CB -0.154 38.350 38.487 0.030 0.000 1.008 121 N HN 0.594 nan 8.380 nan 0.000 0.424 122 E N 1.551 121.779 120.200 0.047 0.000 2.150 122 E HA -0.035 4.315 4.350 0.000 0.000 0.193 122 E C 1.828 178.458 176.600 0.050 0.000 0.985 122 E CA 0.683 57.113 56.400 0.050 0.000 0.814 122 E CB -0.156 29.584 29.700 0.066 0.000 0.752 122 E HN 0.317 nan 8.360 nan 0.000 0.466 123 L N -0.037 121.220 121.223 0.056 0.000 2.275 123 L HA -0.123 4.217 4.340 0.000 0.000 0.215 123 L C 2.226 179.103 176.870 0.011 0.000 1.119 123 L CA 1.002 55.864 54.840 0.037 0.000 0.790 123 L CB -0.192 41.897 42.059 0.050 0.000 0.919 123 L HN 0.102 nan 8.230 nan 0.000 0.443 124 S N -0.435 115.275 115.700 0.018 0.000 2.327 124 S HA -0.123 4.347 4.470 0.000 0.000 0.213 124 S C 1.449 176.053 174.600 0.006 0.000 1.032 124 S CA 0.919 59.124 58.200 0.009 0.000 0.960 124 S CB -0.275 62.934 63.200 0.014 0.000 0.900 124 S HN 0.368 nan 8.310 nan 0.000 0.469 125 D N 2.461 122.868 120.400 0.012 0.000 2.157 125 D HA -0.153 4.487 4.640 0.000 0.000 0.191 125 D C 2.023 178.328 176.300 0.008 0.000 1.004 125 D CA 1.540 55.546 54.000 0.011 0.000 0.854 125 D CB -0.596 40.214 40.800 0.015 0.000 0.936 125 D HN 0.398 nan 8.370 nan 0.000 0.446 126 A N 0.853 123.679 122.820 0.011 0.000 1.908 126 A HA -0.050 4.270 4.320 0.000 0.000 0.218 126 A C 2.173 179.751 177.584 -0.010 0.000 1.181 126 A CA 2.010 54.052 52.037 0.007 0.000 0.627 126 A CB -0.854 18.152 19.000 0.009 0.000 0.818 126 A HN 0.252 nan 8.150 nan 0.000 0.445 127 A N -0.134 122.674 122.820 -0.021 0.000 2.276 127 A HA 0.051 4.371 4.320 0.000 0.000 0.205 127 A C 1.004 178.578 177.584 -0.017 0.000 1.234 127 A CA 1.423 53.442 52.037 -0.030 0.000 0.797 127 A CB -0.419 18.563 19.000 -0.030 0.000 0.769 127 A HN 0.709 nan 8.150 nan 0.000 0.491 128 E N -1.560 118.636 120.200 -0.008 0.000 3.042 128 E HA 0.028 4.378 4.350 0.000 0.000 0.144 128 E C -0.671 175.931 176.600 0.002 0.000 0.893 128 E CA -0.330 56.068 56.400 -0.003 0.000 1.422 128 E CB -1.792 27.906 29.700 -0.002 0.000 0.997 128 E HN 0.297 nan 8.360 nan 0.000 0.420 129 N N 1.718 120.422 118.700 0.006 0.000 2.568 129 N HA -0.167 4.573 4.740 0.000 0.000 0.277 129 N C 0.060 175.575 175.510 0.008 0.000 1.200 129 N CA 1.104 54.161 53.050 0.011 0.000 0.702 129 N CB -0.476 38.018 38.487 0.012 0.000 0.889 129 N HN 0.290 nan 8.380 nan 0.000 0.546 130 K N -0.419 119.986 120.400 0.008 0.000 2.929 130 K HA 0.189 4.509 4.320 0.000 0.000 0.188 130 K C 1.050 177.654 176.600 0.006 0.000 1.654 130 K CA 0.914 57.204 56.287 0.006 0.000 1.349 130 K CB 0.297 32.800 32.500 0.006 0.000 1.879 130 K HN 0.355 nan 8.250 nan 0.000 0.626 131 G N 0.680 109.488 108.800 0.013 0.000 2.653 131 G HA2 0.130 4.090 3.960 0.000 0.000 0.265 131 G HA3 0.130 4.090 3.960 0.000 0.000 0.265 131 G C 0.823 175.729 174.900 0.010 0.000 1.237 131 G CA 0.429 45.539 45.100 0.016 0.000 0.946 131 G HN 0.178 nan 8.290 nan 0.000 0.522 132 T N -0.696 113.863 114.554 0.009 0.000 2.995 132 T HA 0.073 4.423 4.350 0.000 0.000 0.269 132 T C 2.463 177.156 174.700 -0.011 0.000 1.091 132 T CA 1.249 63.342 62.100 -0.013 0.000 1.128 132 T CB -0.122 68.736 68.868 -0.016 0.000 0.891 132 T HN 0.605 nan 8.240 nan 0.000 0.492 133 A N 2.573 125.422 122.820 0.050 0.000 1.832 133 A HA 0.010 4.330 4.320 0.000 0.000 0.214 133 A C 2.711 180.369 177.584 0.123 0.000 1.200 133 A CA 1.776 53.894 52.037 0.135 0.000 0.610 133 A CB -1.279 17.830 19.000 0.180 0.000 0.842 133 A HN 0.529 nan 8.150 nan 0.000 0.444 134 V N -1.140 118.828 119.914 0.090 0.000 2.380 134 V HA -0.304 3.816 4.120 0.000 0.000 0.251 134 V C 2.267 178.368 176.094 0.012 0.000 1.063 134 V CA 2.572 64.914 62.300 0.071 0.000 1.055 134 V CB -1.033 30.816 31.823 0.043 0.000 0.657 134 V HN 0.548 nan 8.190 nan 0.000 0.455 135 K N 1.513 121.898 120.400 -0.025 0.000 2.009 135 K HA -0.299 4.021 4.320 0.000 0.000 0.210 135 K C 2.305 178.818 176.600 -0.146 0.000 1.049 135 K CA 2.559 58.805 56.287 -0.068 0.000 0.929 135 K CB -0.327 32.133 32.500 -0.066 0.000 0.714 135 K HN 0.572 nan 8.250 nan 0.000 0.440 136 K N 1.362 121.619 120.400 -0.239 0.000 2.032 136 K HA -0.177 4.143 4.320 0.000 0.000 0.209 136 K C 2.306 178.589 176.600 -0.528 0.000 1.048 136 K CA 1.558 57.553 56.287 -0.486 0.000 0.927 136 K CB -0.396 31.596 32.500 -0.846 0.000 0.712 136 K HN 0.062 nan 8.250 nan 0.000 0.441 137 R N 0.803 121.103 120.500 -0.334 0.000 2.115 137 R HA -0.205 4.135 4.340 0.000 0.000 0.239 137 R C 1.744 177.839 176.300 -0.341 0.000 1.133 137 R CA 2.169 58.192 56.100 -0.128 0.000 0.935 137 R CB -0.612 29.812 30.300 0.207 0.000 0.853 137 R HN 0.324 nan 8.270 nan 0.000 0.433 138 E N 0.808 120.920 120.200 -0.147 0.000 2.110 138 E HA -0.156 4.194 4.350 0.000 0.000 0.193 138 E C 1.742 178.280 176.600 -0.104 0.000 0.988 138 E CA 1.182 57.543 56.400 -0.066 0.000 0.804 138 E CB -0.311 29.385 29.700 -0.008 0.000 0.745 138 E HN 0.449 nan 8.360 nan 0.000 0.458 139 D N 0.176 120.479 120.400 -0.162 0.000 2.097 139 D HA -0.124 4.516 4.640 0.000 0.000 0.195 139 D C 2.158 178.372 176.300 -0.143 0.000 0.989 139 D CA 0.984 54.898 54.000 -0.145 0.000 0.827 139 D CB -0.192 40.496 40.800 -0.187 0.000 0.966 139 D HN 0.060 nan 8.370 nan 0.000 0.456 140 V N 1.860 121.633 119.914 -0.234 0.000 2.233 140 V HA -0.246 3.874 4.120 0.000 0.000 0.247 140 V C 2.280 178.350 176.094 -0.041 0.000 1.050 140 V CA 1.725 63.926 62.300 -0.165 0.000 1.010 140 V CB -0.879 30.828 31.823 -0.193 0.000 0.637 140 V HN 0.247 nan 8.190 nan 0.000 0.444 141 H N 0.035 119.115 119.070 0.017 0.000 2.457 141 H HA -0.120 4.436 4.556 0.000 0.000 0.297 141 H C 2.391 177.721 175.328 0.003 0.000 1.092 141 H CA 1.737 57.793 56.048 0.013 0.000 1.309 141 H CB -0.363 29.409 29.762 0.017 0.000 1.382 141 H HN 0.358 nan 8.280 nan 0.000 0.535 142 R N -0.128 120.425 120.500 0.089 0.000 2.092 142 R HA -0.106 4.234 4.340 0.000 0.000 0.231 142 R C 2.267 178.591 176.300 0.040 0.000 1.119 142 R CA 1.125 57.253 56.100 0.048 0.000 0.970 142 R CB -0.046 30.260 30.300 0.010 0.000 0.864 142 R HN 0.146 nan 8.270 nan 0.000 0.440 143 M N 0.434 120.054 119.600 0.032 0.000 2.059 143 M HA -0.004 4.476 4.480 0.000 0.000 0.259 143 M C 0.798 177.135 176.300 0.061 0.000 1.072 143 M CA 1.609 56.931 55.300 0.037 0.000 1.117 143 M CB -0.206 32.408 32.600 0.023 0.000 1.320 143 M HN 0.159 nan 8.290 nan 0.000 0.408 144 A N -0.352 122.511 122.820 0.072 0.000 2.387 144 A HA 0.210 4.530 4.320 0.000 0.000 0.251 144 A C 0.980 178.601 177.584 0.061 0.000 1.113 144 A CA 0.583 52.664 52.037 0.072 0.000 0.794 144 A CB -0.155 18.887 19.000 0.070 0.000 1.069 144 A HN 0.704 nan 8.150 nan 0.000 0.506 145 E N -2.134 118.095 120.200 0.047 0.000 4.609 145 E HA -0.332 4.018 4.350 0.000 0.000 0.178 145 E C 1.237 177.850 176.600 0.022 0.000 1.274 145 E CA 3.167 59.586 56.400 0.031 0.000 2.344 145 E CB -1.828 27.887 29.700 0.026 0.000 1.833 145 E HN 1.462 nan 8.360 nan 0.000 0.404 146 A N -0.168 122.671 122.820 0.032 0.000 2.216 146 A HA -0.006 4.314 4.320 0.000 0.000 0.214 146 A C 1.507 179.112 177.584 0.034 0.000 1.160 146 A CA 1.376 53.428 52.037 0.024 0.000 0.725 146 A CB -0.208 18.811 19.000 0.032 0.000 0.784 146 A HN 0.409 nan 8.150 nan 0.000 0.472 147 N N -1.488 117.251 118.700 0.065 0.000 2.143 147 N HA 0.037 4.777 4.740 0.000 0.000 0.222 147 N C 1.008 176.574 175.510 0.092 0.000 1.264 147 N CA 0.105 53.245 53.050 0.150 0.000 0.897 147 N CB 0.412 39.060 38.487 0.268 0.000 1.092 147 N HN 0.487 nan 8.380 nan 0.000 0.516 148 K N 1.683 122.095 120.400 0.021 0.000 2.442 148 K HA -0.011 4.309 4.320 0.000 0.000 0.200 148 K C 1.748 178.300 176.600 -0.081 0.000 1.045 148 K CA 0.997 57.291 56.287 0.011 0.000 0.937 148 K CB 0.063 32.572 32.500 0.015 0.000 0.757 148 K HN 0.125 nan 8.250 nan 0.000 0.474 149 A N 0.137 122.807 122.820 -0.250 0.000 1.986 149 A HA -0.155 4.165 4.320 0.000 0.000 0.220 149 A C 1.665 178.981 177.584 -0.447 0.000 1.171 149 A CA 1.448 53.228 52.037 -0.428 0.000 0.640 149 A CB -0.673 17.907 19.000 -0.701 0.000 0.811 149 A HN 0.423 nan 8.150 nan 0.000 0.451 150 F N -0.826 119.063 119.950 -0.102 0.000 2.664 150 F HA 0.458 4.985 4.527 0.000 0.000 0.296 150 F C 1.485 177.195 175.800 -0.150 0.000 1.125 150 F CA 0.330 58.245 58.000 -0.142 0.000 1.444 150 F CB -0.455 38.396 39.000 -0.248 0.000 1.114 150 F HN 0.402 nan 8.300 nan 0.000 0.576 151 A N 1.220 124.043 122.820 0.004 0.000 6.880 151 A HA -0.291 4.029 4.320 0.000 0.000 0.254 151 A C 1.010 178.352 177.584 -0.404 0.000 2.140 151 A CA 1.288 53.252 52.037 -0.121 0.000 0.766 151 A CB -1.243 17.713 19.000 -0.072 0.000 0.986 151 A HN 0.686 nan 8.150 nan 0.000 0.395 152 H N -2.635 116.109 119.070 -0.544 0.000 3.205 152 H HA 0.390 4.946 4.556 0.000 0.000 0.252 152 H C 0.587 175.618 175.328 -0.495 0.000 1.015 152 H CA 0.897 56.629 56.048 -0.528 0.000 1.192 152 H CB -0.250 29.394 29.762 -0.197 0.000 1.474 152 H HN 1.438 nan 8.280 nan 0.000 0.484 153 Y N 0.000 120.029 120.300 -0.451 0.000 2.660 153 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 153 Y CA 0.000 57.936 58.100 -0.274 0.000 1.940 153 Y CB 0.000 38.399 38.460 -0.102 0.000 1.050 153 Y HN 0.000 nan 8.280 nan 0.000 0.758