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 2ogk_1_B DATA FIRST_RESID 5 DATA SEQUENCE KIEWVRVSAV VHSTEDREKV GEAISTLFPF EFEIAVSKAK GHYGNPMEYL DATA SEQUENCE EVELTKSSEI KKFWKNLLEL LGEQAEEILS TLEDRIDEQN VLHIRIDKQK DATA SEQUENCE AYLGEVSLTS GGDPIAVKLR LVTYPSKREK VIEFARELC 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.712 176.600 0.186 0.000 0.988 5 K CA 0.000 56.336 56.287 0.082 0.000 0.838 5 K CB 0.000 32.502 32.500 0.004 0.000 1.064 6 I N 2.901 123.527 120.570 0.093 0.000 2.301 6 I HA 0.196 4.366 4.170 0.000 0.000 0.292 6 I C 1.097 177.160 176.117 -0.091 0.000 1.046 6 I CA -0.182 61.077 61.300 -0.069 0.000 1.282 6 I CB 1.113 39.002 38.000 -0.186 0.000 1.409 6 I HN 0.929 nan 8.210 nan 0.000 0.484 7 E N 8.629 128.731 120.200 -0.163 0.000 2.005 7 E HA -0.084 4.266 4.350 0.000 0.000 0.198 7 E C -0.410 176.174 176.600 -0.027 0.000 1.010 7 E CA 1.859 58.191 56.400 -0.114 0.000 0.825 7 E CB 0.028 29.619 29.700 -0.181 0.000 0.769 7 E HN 0.594 nan 8.360 nan 0.000 0.456 8 W N -1.449 119.837 121.300 -0.024 0.000 3.062 8 W HA 0.647 5.307 4.660 0.000 0.000 0.336 8 W C -1.626 174.859 176.519 -0.056 0.000 1.224 8 W CA -1.149 56.179 57.345 -0.028 0.000 1.159 8 W CB 0.651 30.100 29.460 -0.018 0.000 1.454 8 W HN -0.223 nan 8.180 nan 0.000 0.569 9 V N 2.698 122.817 119.914 0.343 0.000 2.531 9 V HA 0.541 4.661 4.120 0.000 0.000 0.301 9 V C -0.375 175.886 176.094 0.277 0.000 1.034 9 V CA -0.844 61.565 62.300 0.181 0.000 0.865 9 V CB 1.720 33.487 31.823 -0.094 0.000 0.995 9 V HN 0.578 nan 8.190 nan 0.000 0.424 10 R N 3.271 123.971 120.500 0.333 0.000 2.532 10 R HA 0.713 5.053 4.340 0.000 0.000 0.297 10 R C -1.626 174.757 176.300 0.138 0.000 0.984 10 R CA -0.651 55.569 56.100 0.201 0.000 0.884 10 R CB 2.567 32.959 30.300 0.154 0.000 1.182 10 R HN 0.501 nan 8.270 nan 0.000 0.442 11 V N 2.701 122.670 119.914 0.091 0.000 2.357 11 V HA 0.380 4.500 4.120 0.000 0.000 0.284 11 V C 0.062 176.181 176.094 0.042 0.000 1.018 11 V CA -0.550 61.804 62.300 0.090 0.000 0.841 11 V CB 1.234 33.130 31.823 0.122 0.000 0.991 11 V HN 0.942 nan 8.190 nan 0.000 0.437 12 S N 3.576 119.288 115.700 0.019 0.000 2.715 12 S HA 1.029 5.499 4.470 0.000 0.000 0.307 12 S C -0.425 174.125 174.600 -0.084 0.000 1.119 12 S CA -0.280 57.836 58.200 -0.141 0.000 0.937 12 S CB 2.597 65.711 63.200 -0.143 0.000 1.150 12 S HN 1.574 nan 8.310 nan 0.000 0.521 13 A N -0.131 122.574 122.820 -0.192 0.000 2.586 13 A HA 0.725 5.045 4.320 0.000 0.000 0.291 13 A C -1.558 175.991 177.584 -0.058 0.000 1.062 13 A CA -0.661 51.345 52.037 -0.051 0.000 0.666 13 A CB 0.914 19.909 19.000 -0.008 0.000 1.281 13 A HN 1.040 nan 8.150 nan 0.000 0.421 14 V N 0.230 120.155 119.914 0.018 0.000 2.715 14 V HA 0.676 4.796 4.120 0.000 0.000 0.310 14 V C -0.744 175.325 176.094 -0.041 0.000 1.054 14 V CA -0.442 61.850 62.300 -0.012 0.000 0.928 14 V CB 1.961 33.750 31.823 -0.056 0.000 1.007 14 V HN 0.851 nan 8.190 nan 0.000 0.437 15 V N 4.140 123.993 119.914 -0.101 0.000 2.443 15 V HA 0.452 4.572 4.120 0.000 0.000 0.293 15 V C -0.263 175.754 176.094 -0.130 0.000 1.021 15 V CA -0.818 61.458 62.300 -0.040 0.000 0.848 15 V CB 1.207 33.035 31.823 0.009 0.000 0.998 15 V HN 0.841 nan 8.190 nan 0.000 0.424 16 H N 2.228 121.306 119.070 0.013 0.000 2.551 16 H HA 0.222 4.778 4.556 0.000 0.000 0.358 16 H C 1.189 176.522 175.328 0.009 0.000 1.151 16 H CA -0.039 56.017 56.048 0.013 0.000 1.374 16 H CB 1.427 31.194 29.762 0.007 0.000 1.473 16 H HN 0.638 nan 8.280 nan 0.000 0.574 17 S N 1.271 117.038 115.700 0.111 0.000 2.389 17 S HA -0.217 4.253 4.470 0.000 0.000 0.231 17 S C 1.942 176.575 174.600 0.055 0.000 1.052 17 S CA 2.243 60.481 58.200 0.063 0.000 1.053 17 S CB -0.405 62.826 63.200 0.051 0.000 0.886 17 S HN 0.852 nan 8.310 nan 0.000 0.456 18 T N -0.737 113.856 114.554 0.064 0.000 3.129 18 T HA 0.267 4.617 4.350 0.000 0.000 0.251 18 T C 0.297 175.011 174.700 0.022 0.000 1.117 18 T CA -0.089 62.029 62.100 0.030 0.000 1.034 18 T CB 0.023 68.897 68.868 0.009 0.000 0.968 18 T HN 0.308 nan 8.240 nan 0.000 0.526 19 E N 1.141 121.372 120.200 0.051 0.000 2.254 19 E HA 0.313 4.663 4.350 0.000 0.000 0.261 19 E C -1.009 175.606 176.600 0.025 0.000 1.051 19 E CA -0.808 55.612 56.400 0.034 0.000 0.902 19 E CB 0.820 30.570 29.700 0.083 0.000 1.168 19 E HN 0.141 nan 8.360 nan 0.000 0.423 20 D N 0.756 121.162 120.400 0.011 0.000 2.349 20 D HA 0.068 4.708 4.640 0.000 0.000 0.232 20 D C 0.768 177.090 176.300 0.037 0.000 1.071 20 D CA -0.262 53.750 54.000 0.020 0.000 0.832 20 D CB 0.934 41.743 40.800 0.015 0.000 1.086 20 D HN 0.471 nan 8.370 nan 0.000 0.504 21 R N 3.048 123.571 120.500 0.038 0.000 2.152 21 R HA -0.054 4.286 4.340 0.000 0.000 0.232 21 R C 1.287 177.621 176.300 0.057 0.000 1.117 21 R CA 1.095 57.221 56.100 0.043 0.000 0.981 21 R CB -0.012 30.307 30.300 0.031 0.000 0.870 21 R HN 0.394 nan 8.270 nan 0.000 0.451 22 E N 1.135 121.370 120.200 0.059 0.000 2.047 22 E HA -0.119 4.231 4.350 0.000 0.000 0.191 22 E C 1.721 178.393 176.600 0.119 0.000 0.987 22 E CA 1.208 57.652 56.400 0.073 0.000 0.799 22 E CB 0.094 29.831 29.700 0.062 0.000 0.752 22 E HN 0.408 nan 8.360 nan 0.000 0.449 23 K N 0.350 120.833 120.400 0.139 0.000 2.057 23 K HA -0.115 4.205 4.320 0.000 0.000 0.207 23 K C 2.167 178.918 176.600 0.251 0.000 1.049 23 K CA 1.108 57.546 56.287 0.251 0.000 0.931 23 K CB -0.090 32.470 32.500 0.101 0.000 0.714 23 K HN 0.028 nan 8.250 nan 0.000 0.440 24 V N 0.809 120.806 119.914 0.139 0.000 2.515 24 V HA -0.158 3.962 4.120 0.000 0.000 0.250 24 V C 2.367 178.546 176.094 0.142 0.000 1.058 24 V CA 2.125 64.501 62.300 0.126 0.000 1.064 24 V CB -0.814 31.057 31.823 0.080 0.000 0.675 24 V HN 0.477 nan 8.190 nan 0.000 0.461 25 G N -0.781 108.101 108.800 0.137 0.000 2.403 25 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 25 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 25 G C 1.509 176.530 174.900 0.202 0.000 1.154 25 G CA 0.754 45.949 45.100 0.159 0.000 0.784 25 G HN 0.552 nan 8.290 nan 0.000 0.538 26 E N 0.463 120.770 120.200 0.178 0.000 2.077 26 E HA -0.052 4.298 4.350 0.000 0.000 0.193 26 E C 2.718 179.399 176.600 0.136 0.000 0.989 26 E CA 0.912 57.400 56.400 0.146 0.000 0.800 26 E CB -0.198 29.560 29.700 0.097 0.000 0.746 26 E HN 0.337 nan 8.360 nan 0.000 0.452 27 A N 0.724 123.651 122.820 0.178 0.000 2.019 27 A HA -0.123 4.197 4.320 0.000 0.000 0.219 27 A C 2.064 179.715 177.584 0.112 0.000 1.164 27 A CA 0.918 53.045 52.037 0.151 0.000 0.644 27 A CB -0.420 18.710 19.000 0.216 0.000 0.805 27 A HN 0.328 nan 8.150 nan 0.000 0.449 28 I N -0.741 119.918 120.570 0.148 0.000 2.617 28 I HA -0.137 4.033 4.170 0.000 0.000 0.256 28 I C 2.435 178.648 176.117 0.161 0.000 1.167 28 I CA 0.855 62.237 61.300 0.136 0.000 1.469 28 I CB -0.133 37.971 38.000 0.173 0.000 1.098 28 I HN 0.210 nan 8.210 nan 0.000 0.436 29 S N 0.416 116.284 115.700 0.280 0.000 2.368 29 S HA -0.180 4.290 4.470 0.000 0.000 0.225 29 S C 1.988 176.684 174.600 0.159 0.000 1.030 29 S CA 1.869 60.294 58.200 0.376 0.000 0.999 29 S CB -0.358 63.051 63.200 0.349 0.000 0.844 29 S HN 0.439 nan 8.310 nan 0.000 0.459 30 T N 2.449 117.038 114.554 0.060 0.000 2.848 30 T HA -0.062 4.288 4.350 0.000 0.000 0.269 30 T C 1.367 176.001 174.700 -0.109 0.000 1.081 30 T CA 0.927 63.012 62.100 -0.024 0.000 1.125 30 T CB -0.325 68.521 68.868 -0.036 0.000 0.848 30 T HN 0.322 nan 8.240 nan 0.000 0.503 31 L N -1.113 120.002 121.223 -0.181 0.000 2.529 31 L HA 0.294 4.634 4.340 0.000 0.000 0.223 31 L C -0.198 176.277 176.870 -0.658 0.000 1.113 31 L CA 0.087 54.675 54.840 -0.421 0.000 0.861 31 L CB 0.164 41.938 42.059 -0.474 0.000 1.012 31 L HN 0.171 nan 8.230 nan 0.000 0.461 32 F N 0.496 120.296 119.950 -0.250 0.000 2.458 32 F HA 0.358 4.885 4.527 0.000 0.000 0.336 32 F C -1.508 174.114 175.800 -0.296 0.000 1.114 32 F CA -1.940 55.825 58.000 -0.392 0.000 0.987 32 F CB 1.018 39.668 39.000 -0.584 0.000 1.130 32 F HN -0.218 nan 8.300 nan 0.000 0.458 33 P HA 0.131 nan 4.420 nan 0.000 0.268 33 P C -0.889 176.484 177.300 0.122 0.000 1.329 33 P CA 0.385 63.468 63.100 -0.029 0.000 0.899 33 P CB 0.162 31.872 31.700 0.017 0.000 1.378 34 F N -2.356 117.776 119.950 0.304 0.000 2.711 34 F HA 0.611 5.138 4.527 0.000 0.000 0.313 34 F C -0.361 175.615 175.800 0.294 0.000 1.141 34 F CA -1.955 56.191 58.000 0.243 0.000 0.941 34 F CB 0.223 39.348 39.000 0.208 0.000 1.349 34 F HN -0.430 nan 8.300 nan 0.000 0.464 35 E N 1.669 122.153 120.200 0.475 0.000 2.413 35 E HA 0.286 4.636 4.350 0.000 0.000 0.263 35 E C -0.848 175.956 176.600 0.340 0.000 1.015 35 E CA 0.362 56.908 56.400 0.244 0.000 0.916 35 E CB 0.579 30.333 29.700 0.091 0.000 0.947 35 E HN 0.641 nan 8.360 nan 0.000 0.440 36 F N -1.253 118.672 119.950 -0.042 0.000 2.685 36 F HA 0.563 5.090 4.527 0.000 0.000 0.315 36 F C -0.532 175.172 175.800 -0.161 0.000 1.126 36 F CA -1.175 56.723 58.000 -0.171 0.000 0.950 36 F CB 1.248 39.868 39.000 -0.632 0.000 1.360 36 F HN -0.017 nan 8.300 nan 0.000 0.469 37 E N 1.777 121.966 120.200 -0.019 0.000 2.195 37 E HA 0.543 4.893 4.350 0.000 0.000 0.271 37 E C -1.015 175.613 176.600 0.046 0.000 0.923 37 E CA -0.545 55.817 56.400 -0.064 0.000 0.790 37 E CB 2.905 32.586 29.700 -0.031 0.000 1.155 37 E HN 0.654 nan 8.360 nan 0.000 0.402 38 I N 1.291 121.864 120.570 0.005 0.000 2.362 38 I HA 0.365 4.535 4.170 0.000 0.000 0.289 38 I C -0.101 176.020 176.117 0.007 0.000 0.994 38 I CA -0.957 60.369 61.300 0.044 0.000 1.158 38 I CB 1.688 39.728 38.000 0.066 0.000 1.315 38 I HN 0.367 nan 8.210 nan 0.000 0.451 39 A N 7.177 129.999 122.820 0.003 0.000 2.279 39 A HA 0.616 4.936 4.320 0.000 0.000 0.306 39 A C -0.086 177.507 177.584 0.015 0.000 1.300 39 A CA -0.403 51.639 52.037 0.009 0.000 0.925 39 A CB 0.274 19.286 19.000 0.020 0.000 1.152 39 A HN 0.498 nan 8.150 nan 0.000 0.544 40 V N 2.720 122.648 119.914 0.023 0.000 2.785 40 V HA 0.694 4.814 4.120 0.000 0.000 0.300 40 V C 0.745 176.883 176.094 0.074 0.000 1.062 40 V CA 0.564 62.886 62.300 0.038 0.000 1.029 40 V CB 1.103 32.940 31.823 0.024 0.000 1.024 40 V HN 1.305 nan 8.190 nan 0.000 0.477 41 S N 1.280 117.042 115.700 0.104 0.000 2.683 41 S HA 0.817 5.287 4.470 0.000 0.000 0.269 41 S C -0.678 173.976 174.600 0.090 0.000 1.165 41 S CA -0.244 58.015 58.200 0.099 0.000 0.840 41 S CB 1.584 64.859 63.200 0.125 0.000 1.169 41 S HN 1.141 nan 8.310 nan 0.000 0.490 42 K N -0.422 120.008 120.400 0.051 0.000 2.166 42 K HA 1.022 5.342 4.320 0.000 0.000 0.245 42 K C 0.075 176.676 176.600 0.003 0.000 0.967 42 K CA -0.613 55.691 56.287 0.028 0.000 0.863 42 K CB 1.011 33.518 32.500 0.011 0.000 1.107 42 K HN 2.165 nan 8.250 nan 0.000 0.436 43 A N 0.590 123.407 122.820 -0.005 0.000 2.467 43 A HA 0.786 5.106 4.320 0.000 0.000 0.301 43 A C -1.768 175.802 177.584 -0.023 0.000 1.126 43 A CA -0.669 51.349 52.037 -0.032 0.000 0.632 43 A CB 1.006 19.976 19.000 -0.051 0.000 1.331 43 A HN 0.424 nan 8.150 nan 0.000 0.482 44 K N -0.070 120.316 120.400 -0.024 0.000 2.259 44 K HA 0.676 4.996 4.320 0.000 0.000 0.249 44 K C 0.196 176.795 176.600 -0.001 0.000 0.942 44 K CA 0.047 56.331 56.287 -0.005 0.000 0.816 44 K CB 1.790 34.293 32.500 0.004 0.000 1.155 44 K HN 1.085 nan 8.250 nan 0.000 0.428 45 G N -0.316 108.493 108.800 0.015 0.000 2.531 45 G HA2 0.191 4.151 3.960 0.000 0.000 0.313 45 G HA3 0.191 4.151 3.960 0.000 0.000 0.313 45 G C 0.498 175.447 174.900 0.082 0.000 1.238 45 G CA -0.357 44.751 45.100 0.013 0.000 0.994 45 G HN 0.741 nan 8.290 nan 0.000 0.493 46 H N -1.299 117.723 119.070 -0.080 0.000 2.541 46 H HA -0.089 4.467 4.556 0.000 0.000 0.289 46 H C 0.493 175.506 175.328 -0.525 0.000 1.054 46 H CA 1.094 56.948 56.048 -0.323 0.000 1.250 46 H CB 0.225 29.709 29.762 -0.464 0.000 1.369 46 H HN 0.442 nan 8.280 nan 0.000 0.578 47 Y N -0.957 119.437 120.300 0.157 0.000 2.612 47 Y HA 0.270 4.820 4.550 0.000 0.000 0.250 47 Y C 1.474 177.414 175.900 0.067 0.000 1.175 47 Y CA 0.139 58.296 58.100 0.096 0.000 1.205 47 Y CB 0.980 39.492 38.460 0.087 0.000 1.201 47 Y HN 0.194 nan 8.280 nan 0.000 0.532 48 G N 0.852 109.735 108.800 0.138 0.000 2.160 48 G HA2 -0.327 3.633 3.960 0.000 0.000 0.251 48 G HA3 -0.327 3.633 3.960 0.000 0.000 0.251 48 G C -0.233 174.718 174.900 0.086 0.000 1.008 48 G CA 0.054 45.208 45.100 0.090 0.000 0.724 48 G HN 0.435 nan 8.290 nan 0.000 0.514 49 N N 0.849 119.613 118.700 0.107 0.000 2.498 49 N HA 0.533 5.273 4.740 0.000 0.000 0.287 49 N C -2.562 172.971 175.510 0.038 0.000 1.097 49 N CA -1.559 51.539 53.050 0.080 0.000 0.973 49 N CB 1.119 39.672 38.487 0.110 0.000 1.153 49 N HN -0.053 nan 8.380 nan 0.000 0.472 50 P HA -0.019 nan 4.420 nan 0.000 0.257 50 P C -0.947 176.345 177.300 -0.013 0.000 1.189 50 P CA 0.629 63.733 63.100 0.007 0.000 0.780 50 P CB 0.337 32.045 31.700 0.013 0.000 0.772 51 M N 2.237 121.818 119.600 -0.031 0.000 2.724 51 M HA 0.338 4.818 4.480 0.000 0.000 0.310 51 M C 0.078 176.367 176.300 -0.017 0.000 1.217 51 M CA -0.544 54.716 55.300 -0.066 0.000 0.894 51 M CB 2.089 34.607 32.600 -0.136 0.000 1.719 51 M HN 0.134 nan 8.290 nan 0.000 0.479 52 E N 0.565 120.756 120.200 -0.014 0.000 2.179 52 E HA 0.265 4.615 4.350 0.000 0.000 0.275 52 E C -2.014 174.640 176.600 0.089 0.000 0.945 52 E CA -0.494 55.927 56.400 0.035 0.000 0.792 52 E CB 1.755 31.466 29.700 0.018 0.000 1.125 52 E HN 0.483 nan 8.360 nan 0.000 0.397 53 Y N 3.895 124.180 120.300 -0.025 0.000 2.377 53 Y HA 0.436 4.987 4.550 0.000 0.000 0.339 53 Y C -1.338 174.566 175.900 0.006 0.000 1.011 53 Y CA -0.773 57.318 58.100 -0.014 0.000 1.093 53 Y CB 0.728 39.180 38.460 -0.013 0.000 1.201 53 Y HN 0.363 nan 8.280 nan 0.000 0.455 54 L N 6.238 127.143 121.223 -0.530 0.000 2.376 54 L HA 0.537 4.877 4.340 0.000 0.000 0.275 54 L C -0.831 175.682 176.870 -0.596 0.000 0.987 54 L CA -0.672 53.943 54.840 -0.375 0.000 0.828 54 L CB 2.004 43.969 42.059 -0.157 0.000 1.249 54 L HN 0.643 nan 8.230 nan 0.000 0.409 55 E N 2.435 122.415 120.200 -0.367 0.000 2.317 55 E HA 0.698 5.048 4.350 0.000 0.000 0.270 55 E C -1.802 174.763 176.600 -0.057 0.000 0.885 55 E CA -0.675 55.581 56.400 -0.239 0.000 0.760 55 E CB 3.109 32.740 29.700 -0.114 0.000 1.227 55 E HN 0.300 nan 8.360 nan 0.000 0.434 56 V N 2.969 122.875 119.914 -0.012 0.000 2.577 56 V HA 0.369 4.489 4.120 0.000 0.000 0.303 56 V C -0.662 175.449 176.094 0.029 0.000 1.042 56 V CA -0.756 61.552 62.300 0.012 0.000 0.872 56 V CB 1.662 33.464 31.823 -0.036 0.000 0.998 56 V HN 0.730 nan 8.190 nan 0.000 0.423 57 E N 4.289 124.502 120.200 0.023 0.000 2.212 57 E HA 0.750 5.100 4.350 0.000 0.000 0.268 57 E C -1.685 174.954 176.600 0.064 0.000 0.902 57 E CA -0.643 55.778 56.400 0.035 0.000 0.779 57 E CB 1.811 31.505 29.700 -0.012 0.000 1.172 57 E HN 0.642 nan 8.360 nan 0.000 0.409 58 L N 3.647 124.927 121.223 0.096 0.000 2.362 58 L HA 0.448 4.788 4.340 0.000 0.000 0.275 58 L C 0.566 177.510 176.870 0.123 0.000 0.998 58 L CA -0.404 54.502 54.840 0.109 0.000 0.820 58 L CB 2.001 44.130 42.059 0.116 0.000 1.270 58 L HN 0.846 nan 8.230 nan 0.000 0.415 59 T N -2.386 112.223 114.554 0.093 0.000 3.010 59 T HA 0.153 4.503 4.350 0.000 0.000 0.252 59 T C 0.547 175.287 174.700 0.066 0.000 0.963 59 T CA -0.340 61.817 62.100 0.095 0.000 0.952 59 T CB 0.164 69.076 68.868 0.073 0.000 1.182 59 T HN 0.326 nan 8.240 nan 0.000 0.495 60 K N 2.560 122.984 120.400 0.041 0.000 2.349 60 K HA 0.429 4.749 4.320 0.000 0.000 0.288 60 K C 0.665 177.284 176.600 0.031 0.000 1.058 60 K CA -0.185 56.114 56.287 0.019 0.000 0.953 60 K CB 1.058 33.548 32.500 -0.018 0.000 0.997 60 K HN 0.051 nan 8.250 nan 0.000 0.477 61 S N 1.374 117.097 115.700 0.038 0.000 2.419 61 S HA -0.208 4.262 4.470 0.000 0.000 0.235 61 S C 1.965 176.598 174.600 0.055 0.000 1.019 61 S CA 1.408 59.641 58.200 0.055 0.000 0.982 61 S CB -0.119 63.110 63.200 0.048 0.000 0.789 61 S HN 0.763 nan 8.310 nan 0.000 0.490 62 S N 1.884 117.594 115.700 0.018 0.000 2.398 62 S HA -0.233 4.237 4.470 0.000 0.000 0.220 62 S C 1.819 176.409 174.600 -0.015 0.000 1.038 62 S CA 1.610 59.807 58.200 -0.006 0.000 1.080 62 S CB -0.506 62.665 63.200 -0.048 0.000 1.039 62 S HN 0.609 nan 8.310 nan 0.000 0.419 63 E N 0.540 120.668 120.200 -0.120 0.000 2.085 63 E HA -0.123 4.227 4.350 0.000 0.000 0.194 63 E C 2.185 178.893 176.600 0.180 0.000 0.994 63 E CA 1.438 57.688 56.400 -0.251 0.000 0.801 63 E CB -0.363 29.058 29.700 -0.466 0.000 0.743 63 E HN 0.582 nan 8.360 nan 0.000 0.453 64 I N 1.304 121.975 120.570 0.168 0.000 2.058 64 I HA -0.315 3.855 4.170 0.000 0.000 0.235 64 I C 2.418 178.744 176.117 0.348 0.000 1.053 64 I CA 1.181 62.632 61.300 0.251 0.000 1.313 64 I CB -0.375 37.712 38.000 0.145 0.000 1.039 64 I HN 0.020 nan 8.210 nan 0.000 0.396 65 K N 0.967 121.514 120.400 0.246 0.000 2.074 65 K HA -0.245 4.075 4.320 0.000 0.000 0.209 65 K C 1.985 178.759 176.600 0.291 0.000 1.048 65 K CA 1.461 57.904 56.287 0.260 0.000 0.926 65 K CB -0.549 32.054 32.500 0.171 0.000 0.713 65 K HN 0.329 nan 8.250 nan 0.000 0.444 66 K N 0.099 120.664 120.400 0.276 0.000 2.032 66 K HA -0.177 4.143 4.320 0.000 0.000 0.209 66 K C 2.189 178.995 176.600 0.344 0.000 1.048 66 K CA 1.364 57.822 56.287 0.286 0.000 0.927 66 K CB -0.312 32.376 32.500 0.314 0.000 0.712 66 K HN 0.035 nan 8.250 nan 0.000 0.441 67 F N 1.049 121.225 119.950 0.375 0.000 2.046 67 F HA -0.286 4.241 4.527 0.000 0.000 0.297 67 F C 2.231 178.125 175.800 0.158 0.000 1.123 67 F CA 2.091 60.250 58.000 0.265 0.000 1.199 67 F CB -0.656 38.548 39.000 0.339 0.000 0.972 67 F HN 0.275 nan 8.300 nan 0.000 0.474 68 W N 1.772 123.168 121.300 0.160 0.000 2.321 68 W HA -0.356 4.304 4.660 0.000 0.000 0.306 68 W C 2.390 178.824 176.519 -0.140 0.000 1.217 68 W CA 2.729 60.060 57.345 -0.025 0.000 1.257 68 W CB -0.570 28.950 29.460 0.099 0.000 1.145 68 W HN 0.171 nan 8.180 nan 0.000 0.509 69 K N 0.951 121.280 120.400 -0.117 0.000 2.002 69 K HA -0.295 4.025 4.320 0.000 0.000 0.209 69 K C 1.728 178.128 176.600 -0.333 0.000 1.048 69 K CA 1.908 58.054 56.287 -0.235 0.000 0.930 69 K CB -1.752 30.726 32.500 -0.037 0.000 0.714 69 K HN 0.594 nan 8.250 nan 0.000 0.438 70 N N -0.096 118.444 118.700 -0.268 0.000 2.025 70 N HA -0.181 4.559 4.740 0.000 0.000 0.194 70 N C 2.021 177.265 175.510 -0.444 0.000 1.044 70 N CA 1.546 54.418 53.050 -0.297 0.000 0.851 70 N CB -0.147 38.188 38.487 -0.253 0.000 1.036 70 N HN 0.274 nan 8.380 nan 0.000 0.422 71 L N 1.718 122.545 121.223 -0.659 0.000 1.997 71 L HA -0.197 4.143 4.340 0.000 0.000 0.216 71 L C 2.246 178.750 176.870 -0.611 0.000 1.074 71 L CA 1.536 55.947 54.840 -0.716 0.000 0.763 71 L CB -0.812 40.682 42.059 -0.941 0.000 0.890 71 L HN 0.334 nan 8.230 nan 0.000 0.434 72 L N -0.702 120.042 121.223 -0.799 0.000 2.042 72 L HA -0.267 4.073 4.340 0.000 0.000 0.210 72 L C 2.605 179.224 176.870 -0.419 0.000 1.076 72 L CA 2.005 56.416 54.840 -0.715 0.000 0.749 72 L CB -0.513 41.021 42.059 -0.875 0.000 0.893 72 L HN 0.570 nan 8.230 nan 0.000 0.432 73 E N 0.470 120.452 120.200 -0.363 0.000 2.017 73 E HA -0.244 4.106 4.350 0.000 0.000 0.193 73 E C 2.380 178.854 176.600 -0.210 0.000 0.997 73 E CA 1.247 57.502 56.400 -0.241 0.000 0.804 73 E CB -0.146 29.430 29.700 -0.207 0.000 0.757 73 E HN 0.436 nan 8.360 nan 0.000 0.448 74 L N 0.666 121.749 121.223 -0.232 0.000 2.043 74 L HA -0.242 4.098 4.340 0.000 0.000 0.212 74 L C 2.802 179.569 176.870 -0.172 0.000 1.075 74 L CA 1.040 55.766 54.840 -0.191 0.000 0.752 74 L CB -0.516 41.414 42.059 -0.215 0.000 0.891 74 L HN 0.293 nan 8.230 nan 0.000 0.432 75 L N -0.723 120.376 121.223 -0.206 0.000 2.042 75 L HA -0.121 4.219 4.340 0.000 0.000 0.210 75 L C 1.667 178.459 176.870 -0.130 0.000 1.076 75 L CA 1.121 55.862 54.840 -0.165 0.000 0.749 75 L CB -0.995 40.947 42.059 -0.195 0.000 0.893 75 L HN 0.532 nan 8.230 nan 0.000 0.432 76 G N 0.416 109.131 108.800 -0.142 0.000 2.564 76 G HA2 -0.421 3.539 3.960 0.000 0.000 0.273 76 G HA3 -0.421 3.539 3.960 0.000 0.000 0.273 76 G C 0.559 175.407 174.900 -0.087 0.000 1.242 76 G CA 0.553 45.588 45.100 -0.107 0.000 0.951 76 G HN 0.501 nan 8.290 nan 0.000 0.564 77 E N 0.223 120.385 120.200 -0.064 0.000 2.394 77 E HA -0.147 4.203 4.350 0.000 0.000 0.202 77 E C 2.179 178.752 176.600 -0.044 0.000 1.029 77 E CA 2.010 58.382 56.400 -0.048 0.000 0.855 77 E CB -0.303 29.375 29.700 -0.037 0.000 0.770 77 E HN 0.703 nan 8.360 nan 0.000 0.527 78 Q N 0.003 119.772 119.800 -0.052 0.000 2.291 78 Q HA -0.004 4.336 4.340 0.000 0.000 0.205 78 Q C 2.070 178.046 176.000 -0.039 0.000 0.970 78 Q CA 1.049 56.826 55.803 -0.042 0.000 0.876 78 Q CB -0.158 28.550 28.738 -0.049 0.000 0.935 78 Q HN 0.529 nan 8.270 nan 0.000 0.455 79 A N 0.936 123.723 122.820 -0.054 0.000 2.178 79 A HA -0.184 4.136 4.320 0.000 0.000 0.218 79 A C 2.012 179.588 177.584 -0.014 0.000 1.157 79 A CA 1.591 53.603 52.037 -0.042 0.000 0.689 79 A CB -0.639 18.318 19.000 -0.073 0.000 0.787 79 A HN 0.519 nan 8.150 nan 0.000 0.465 80 E N -0.819 119.371 120.200 -0.016 0.000 2.152 80 E HA -0.057 4.293 4.350 0.000 0.000 0.192 80 E C 1.885 178.486 176.600 0.001 0.000 0.983 80 E CA 1.834 58.230 56.400 -0.006 0.000 0.818 80 E CB -1.186 28.508 29.700 -0.010 0.000 0.758 80 E HN 0.917 nan 8.360 nan 0.000 0.467 81 E N 0.514 120.714 120.200 -0.000 0.000 2.152 81 E HA 0.038 4.388 4.350 0.000 0.000 0.192 81 E C 2.085 178.695 176.600 0.016 0.000 0.983 81 E CA 1.046 57.450 56.400 0.007 0.000 0.818 81 E CB -0.618 29.084 29.700 0.004 0.000 0.758 81 E HN 0.705 nan 8.360 nan 0.000 0.467 82 I N 0.108 120.690 120.570 0.020 0.000 2.163 82 I HA -0.187 3.983 4.170 0.000 0.000 0.240 82 I C 2.753 178.890 176.117 0.034 0.000 1.081 82 I CA 1.134 62.456 61.300 0.036 0.000 1.353 82 I CB -0.263 37.770 38.000 0.055 0.000 1.054 82 I HN 0.205 nan 8.210 nan 0.000 0.407 83 L N 0.704 121.944 121.223 0.028 0.000 2.127 83 L HA -0.189 4.151 4.340 0.000 0.000 0.211 83 L C 2.606 179.487 176.870 0.019 0.000 1.089 83 L CA 1.616 56.471 54.840 0.024 0.000 0.757 83 L CB -0.644 41.428 42.059 0.022 0.000 0.899 83 L HN 0.372 nan 8.230 nan 0.000 0.434 84 S N -2.244 113.466 115.700 0.016 0.000 2.561 84 S HA -0.065 4.405 4.470 0.000 0.000 0.225 84 S C 1.480 176.089 174.600 0.015 0.000 0.977 84 S CA 0.873 59.081 58.200 0.013 0.000 0.926 84 S CB -0.400 62.806 63.200 0.010 0.000 0.769 84 S HN 0.590 nan 8.310 nan 0.000 0.533 85 T N -2.442 112.123 114.554 0.019 0.000 3.058 85 T HA 0.310 4.660 4.350 0.000 0.000 0.278 85 T C 1.151 175.866 174.700 0.024 0.000 0.974 85 T CA -0.158 61.955 62.100 0.021 0.000 0.893 85 T CB -0.365 68.517 68.868 0.023 0.000 1.138 85 T HN 0.093 nan 8.240 nan 0.000 0.529 86 L N 2.812 124.049 121.223 0.024 0.000 2.195 86 L HA -0.249 4.091 4.340 0.000 0.000 0.225 86 L C 2.769 179.651 176.870 0.021 0.000 1.096 86 L CA 2.927 57.780 54.840 0.021 0.000 0.814 86 L CB -1.173 40.894 42.059 0.014 0.000 0.901 86 L HN 0.624 nan 8.230 nan 0.000 0.446 87 E N -0.976 119.236 120.200 0.020 0.000 2.051 87 E HA -0.257 4.093 4.350 0.000 0.000 0.192 87 E C 1.767 178.384 176.600 0.027 0.000 0.991 87 E CA 1.636 58.048 56.400 0.020 0.000 0.799 87 E CB -1.024 nan 29.700 nan 0.000 0.748 87 E HN 0.715 nan 8.360 nan 0.000 0.449 88 D N 0.210 120.626 120.400 0.026 0.000 2.117 88 D HA -0.100 4.540 4.640 0.000 0.000 0.197 88 D C 1.953 178.280 176.300 0.045 0.000 0.987 88 D CA 1.223 55.239 54.000 0.025 0.000 0.829 88 D CB -0.453 40.358 40.800 0.018 0.000 0.961 88 D HN 0.448 nan 8.370 nan 0.000 0.460 89 R N -0.007 120.534 120.500 0.068 0.000 2.357 89 R HA 0.126 4.466 4.340 0.000 0.000 0.202 89 R C 0.349 176.770 176.300 0.202 0.000 1.047 89 R CA 0.337 56.517 56.100 0.132 0.000 1.034 89 R CB -0.005 30.358 30.300 0.105 0.000 0.875 89 R HN 0.228 nan 8.270 nan 0.000 0.473 90 I N 2.450 123.092 120.570 0.121 0.000 2.355 90 I HA 0.089 4.259 4.170 0.000 0.000 0.288 90 I C -0.183 175.996 176.117 0.103 0.000 0.999 90 I CA -0.965 60.397 61.300 0.103 0.000 1.163 90 I CB 1.270 39.290 38.000 0.033 0.000 1.316 90 I HN 0.043 nan 8.210 nan 0.000 0.454 91 D N 6.412 126.902 120.400 0.150 0.000 2.451 91 D HA 0.029 4.669 4.640 0.000 0.000 0.259 91 D C 0.877 177.221 176.300 0.073 0.000 1.201 91 D CA -0.400 53.666 54.000 0.110 0.000 1.028 91 D CB 0.718 41.618 40.800 0.166 0.000 1.095 91 D HN 0.520 nan 8.370 nan 0.000 0.539 92 E N -0.596 119.639 120.200 0.059 0.000 2.478 92 E HA -0.193 4.157 4.350 0.000 0.000 0.198 92 E C 0.780 177.410 176.600 0.051 0.000 1.046 92 E CA 0.881 57.308 56.400 0.045 0.000 0.870 92 E CB -0.245 29.475 29.700 0.035 0.000 0.818 92 E HN 0.395 nan 8.360 nan 0.000 0.527 93 Q N 0.835 120.679 119.800 0.073 0.000 2.246 93 Q HA 0.119 4.459 4.340 0.000 0.000 0.202 93 Q C -0.408 175.627 176.000 0.058 0.000 0.883 93 Q CA -0.156 55.696 55.803 0.082 0.000 0.952 93 Q CB 0.095 28.909 28.738 0.126 0.000 1.078 93 Q HN 0.236 nan 8.270 nan 0.000 0.493 94 N N -0.047 118.672 118.700 0.032 0.000 2.738 94 N HA -0.140 4.600 4.740 0.000 0.000 0.249 94 N C -1.111 174.342 175.510 -0.095 0.000 1.047 94 N CA 0.451 53.490 53.050 -0.018 0.000 0.707 94 N CB -1.598 36.874 38.487 -0.025 0.000 0.937 94 N HN -0.009 nan 8.380 nan 0.000 0.545 95 V N 0.794 120.666 119.914 -0.069 0.000 2.459 95 V HA 0.437 4.557 4.120 0.000 0.000 0.295 95 V C 0.472 176.390 176.094 -0.292 0.000 1.029 95 V CA -0.987 61.171 62.300 -0.237 0.000 0.874 95 V CB 2.048 33.781 31.823 -0.150 0.000 0.985 95 V HN 0.234 nan 8.190 nan 0.000 0.438 96 L N 5.214 126.203 121.223 -0.390 0.000 2.281 96 L HA 0.511 4.851 4.340 0.000 0.000 0.285 96 L C -0.433 176.226 176.870 -0.351 0.000 1.074 96 L CA 0.296 54.968 54.840 -0.280 0.000 0.817 96 L CB 0.287 42.167 42.059 -0.299 0.000 1.168 96 L HN 0.651 nan 8.230 nan 0.000 0.434 97 H N 5.992 125.064 119.070 0.004 0.000 2.504 97 H HA 0.571 5.127 4.556 0.000 0.000 0.322 97 H C -0.656 174.709 175.328 0.062 0.000 1.055 97 H CA -0.513 55.563 56.048 0.047 0.000 1.231 97 H CB 1.165 30.960 29.762 0.054 0.000 1.417 97 H HN 0.407 nan 8.280 nan 0.000 0.472 98 I N 3.640 124.312 120.570 0.169 0.000 2.411 98 I HA 0.288 4.458 4.170 0.000 0.000 0.284 98 I C -0.081 176.119 176.117 0.138 0.000 1.012 98 I CA -0.503 60.884 61.300 0.145 0.000 1.119 98 I CB 1.301 39.397 38.000 0.160 0.000 1.261 98 I HN 0.537 nan 8.210 nan 0.000 0.448 99 R N 5.947 126.515 120.500 0.115 0.000 2.207 99 R HA 0.558 4.898 4.340 0.000 0.000 0.334 99 R C -0.540 175.802 176.300 0.070 0.000 1.013 99 R CA -0.827 55.333 56.100 0.101 0.000 0.858 99 R CB 1.745 32.104 30.300 0.099 0.000 1.094 99 R HN 0.370 nan 8.270 nan 0.000 0.457 100 I N 2.047 122.655 120.570 0.064 0.000 2.440 100 I HA 0.047 4.217 4.170 0.000 0.000 0.294 100 I C 0.579 176.721 176.117 0.042 0.000 0.995 100 I CA -0.744 60.579 61.300 0.039 0.000 1.306 100 I CB 1.165 39.178 38.000 0.022 0.000 1.407 100 I HN 0.505 nan 8.210 nan 0.000 0.501 101 D N 5.920 126.339 120.400 0.031 0.000 2.348 101 D HA -0.035 4.605 4.640 0.000 0.000 0.259 101 D C 1.119 177.446 176.300 0.045 0.000 1.296 101 D CA 0.195 54.217 54.000 0.036 0.000 0.931 101 D CB 0.729 41.544 40.800 0.026 0.000 1.067 101 D HN 0.503 nan 8.370 nan 0.000 0.503 102 K N 3.001 123.434 120.400 0.055 0.000 2.034 102 K HA -0.238 4.082 4.320 0.000 0.000 0.214 102 K C 1.672 178.327 176.600 0.092 0.000 1.051 102 K CA 1.355 57.685 56.287 0.071 0.000 0.931 102 K CB 0.248 32.787 32.500 0.065 0.000 0.715 102 K HN 0.420 nan 8.250 nan 0.000 0.446 103 Q N 0.748 120.588 119.800 0.068 0.000 2.020 103 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 103 Q C 2.005 178.083 176.000 0.130 0.000 0.982 103 Q CA 1.670 57.522 55.803 0.083 0.000 0.838 103 Q CB -0.246 28.512 28.738 0.034 0.000 0.899 103 Q HN 0.385 nan 8.270 nan 0.000 0.423 104 K N 0.567 121.014 120.400 0.079 0.000 2.097 104 K HA -0.042 4.278 4.320 0.000 0.000 0.206 104 K C 2.134 178.769 176.600 0.059 0.000 1.049 104 K CA 1.023 57.347 56.287 0.062 0.000 0.933 104 K CB -0.192 32.325 32.500 0.028 0.000 0.717 104 K HN 0.156 nan 8.250 nan 0.000 0.442 105 A N 1.120 123.978 122.820 0.064 0.000 1.883 105 A HA -0.233 4.087 4.320 0.000 0.000 0.217 105 A C 2.088 179.712 177.584 0.068 0.000 1.186 105 A CA 1.479 53.543 52.037 0.045 0.000 0.624 105 A CB -0.877 18.154 19.000 0.051 0.000 0.822 105 A HN 0.460 nan 8.150 nan 0.000 0.444 106 Y N 0.368 120.676 120.300 0.013 0.000 2.256 106 Y HA -0.063 4.487 4.550 0.000 0.000 0.288 106 Y C 1.485 177.393 175.900 0.013 0.000 1.155 106 Y CA 1.603 59.715 58.100 0.020 0.000 1.203 106 Y CB -0.145 38.328 38.460 0.021 0.000 0.980 106 Y HN 0.194 nan 8.280 nan 0.000 0.530 107 L N 0.245 121.502 121.223 0.056 0.000 2.645 107 L HA 0.193 4.533 4.340 0.000 0.000 0.234 107 L C 1.459 178.288 176.870 -0.069 0.000 1.165 107 L CA 0.535 55.361 54.840 -0.023 0.000 0.944 107 L CB -0.866 41.240 42.059 0.079 0.000 1.149 107 L HN 0.522 nan 8.230 nan 0.000 0.446 108 G N 0.817 109.563 108.800 -0.090 0.000 2.198 108 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 108 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 108 G C 0.075 174.944 174.900 -0.052 0.000 1.025 108 G CA 0.396 45.452 45.100 -0.074 0.000 0.769 108 G HN 0.520 nan 8.290 nan 0.000 0.507 109 E N -0.371 119.808 120.200 -0.035 0.000 2.238 109 E HA 0.556 4.906 4.350 0.000 0.000 0.267 109 E C -0.621 175.954 176.600 -0.041 0.000 0.887 109 E CA -0.842 55.535 56.400 -0.038 0.000 0.769 109 E CB 2.114 31.799 29.700 -0.024 0.000 1.187 109 E HN 0.096 nan 8.360 nan 0.000 0.416 110 V N 3.190 123.066 119.914 -0.063 0.000 2.350 110 V HA 0.385 4.506 4.120 0.000 0.000 0.276 110 V C -0.069 175.988 176.094 -0.061 0.000 1.028 110 V CA -0.181 62.075 62.300 -0.074 0.000 0.860 110 V CB 1.017 32.768 31.823 -0.121 0.000 0.990 110 V HN 0.599 nan 8.190 nan 0.000 0.453 111 S N 4.895 120.570 115.700 -0.041 0.000 2.579 111 S HA 0.725 5.195 4.470 0.000 0.000 0.272 111 S C -0.889 173.702 174.600 -0.014 0.000 1.141 111 S CA -0.665 57.518 58.200 -0.029 0.000 0.843 111 S CB 1.476 64.666 63.200 -0.016 0.000 1.122 111 S HN 0.512 nan 8.310 nan 0.000 0.468 112 L N 1.900 123.117 121.223 -0.009 0.000 2.456 112 L HA 0.576 4.916 4.340 0.000 0.000 0.257 112 L C 0.482 177.362 176.870 0.017 0.000 1.162 112 L CA -0.302 54.542 54.840 0.007 0.000 0.808 112 L CB 1.486 43.550 42.059 0.008 0.000 1.136 112 L HN 0.721 nan 8.230 nan 0.000 0.466 113 T N -0.898 113.674 114.554 0.029 0.000 2.952 113 T HA 0.265 4.615 4.350 0.000 0.000 0.305 113 T C 0.112 174.836 174.700 0.039 0.000 1.064 113 T CA -0.432 61.688 62.100 0.033 0.000 1.008 113 T CB 1.573 70.465 68.868 0.040 0.000 1.078 113 T HN 0.523 nan 8.240 nan 0.000 0.459 114 S N 2.449 118.170 115.700 0.035 0.000 2.540 114 S HA 0.350 4.820 4.470 0.000 0.000 0.218 114 S C 1.057 175.683 174.600 0.044 0.000 0.977 114 S CA -0.152 58.069 58.200 0.036 0.000 0.918 114 S CB 0.098 63.314 63.200 0.027 0.000 0.806 114 S HN 0.897 nan 8.310 nan 0.000 0.496 115 G N 0.408 109.239 108.800 0.052 0.000 2.535 115 G HA2 0.477 4.438 3.960 0.000 0.000 0.282 115 G HA3 0.477 4.438 3.960 0.000 0.000 0.282 115 G C 0.500 175.456 174.900 0.093 0.000 1.350 115 G CA -0.166 44.974 45.100 0.066 0.000 1.039 115 G HN 0.307 nan 8.290 nan 0.000 0.509 116 G N -1.425 107.451 108.800 0.126 0.000 3.820 116 G HA2 0.390 4.350 3.960 0.000 0.000 0.293 116 G HA3 0.390 4.350 3.960 0.000 0.000 0.293 116 G C -0.211 174.782 174.900 0.156 0.000 1.152 116 G CA 0.116 45.339 45.100 0.205 0.000 0.921 116 G HN 0.536 nan 8.290 nan 0.000 0.544 117 D N 0.258 120.719 120.400 0.101 0.000 3.256 117 D HA 0.204 4.844 4.640 0.000 0.000 0.332 117 D C -2.127 174.223 176.300 0.084 0.000 1.327 117 D CA -0.803 53.245 54.000 0.079 0.000 0.735 117 D CB 1.537 42.382 40.800 0.075 0.000 1.280 117 D HN 0.183 nan 8.370 nan 0.000 0.572 118 P HA 0.393 nan 4.420 nan 0.000 0.302 118 P C -0.214 177.138 177.300 0.086 0.000 1.307 118 P CA -0.607 62.543 63.100 0.083 0.000 0.754 118 P CB 1.482 33.235 31.700 0.087 0.000 1.298 119 I N 0.165 120.782 120.570 0.078 0.000 2.328 119 I HA 0.329 4.499 4.170 0.000 0.000 0.287 119 I C 0.556 176.728 176.117 0.092 0.000 1.012 119 I CA -0.835 60.509 61.300 0.074 0.000 1.195 119 I CB 1.044 39.079 38.000 0.059 0.000 1.350 119 I HN 0.324 nan 8.210 nan 0.000 0.464 120 A N 6.726 129.614 122.820 0.113 0.000 2.401 120 A HA 0.588 4.908 4.320 0.000 0.000 0.259 120 A C -0.323 177.350 177.584 0.148 0.000 1.103 120 A CA -0.201 51.928 52.037 0.153 0.000 0.789 120 A CB 0.564 19.683 19.000 0.199 0.000 1.035 120 A HN 0.487 nan 8.150 nan 0.000 0.491 121 V N 3.899 123.910 119.914 0.162 0.000 2.447 121 V HA 0.343 4.463 4.120 0.000 0.000 0.292 121 V C -0.278 175.891 176.094 0.126 0.000 1.021 121 V CA -0.472 61.924 62.300 0.160 0.000 0.850 121 V CB 1.336 33.279 31.823 0.201 0.000 1.005 121 V HN 0.982 nan 8.190 nan 0.000 0.426 122 K N 5.044 125.507 120.400 0.106 0.000 2.267 122 K HA 0.875 5.195 4.320 0.000 0.000 0.246 122 K C -1.324 175.197 176.600 -0.133 0.000 0.954 122 K CA -0.566 55.691 56.287 -0.050 0.000 0.824 122 K CB 2.520 35.083 32.500 0.106 0.000 1.167 122 K HN 0.469 nan 8.250 nan 0.000 0.431 123 L N 1.723 122.689 121.223 -0.427 0.000 2.438 123 L HA 0.479 4.819 4.340 0.000 0.000 0.270 123 L C -0.776 175.567 176.870 -0.879 0.000 0.972 123 L CA -1.005 53.462 54.840 -0.622 0.000 0.831 123 L CB 1.978 43.741 42.059 -0.494 0.000 1.273 123 L HN 0.410 nan 8.230 nan 0.000 0.405 124 R N 3.408 123.100 120.500 -1.346 0.000 2.248 124 R HA 0.445 4.785 4.340 0.000 0.000 0.337 124 R C -1.151 174.817 176.300 -0.554 0.000 1.085 124 R CA 0.018 55.465 56.100 -1.089 0.000 0.934 124 R CB 0.040 29.366 30.300 -1.623 0.000 1.034 124 R HN 0.535 nan 8.270 nan 0.000 0.465 125 L N 5.357 126.376 121.223 -0.340 0.000 2.260 125 L HA 0.394 4.734 4.340 0.000 0.000 0.289 125 L C -0.594 176.268 176.870 -0.012 0.000 1.057 125 L CA -0.957 53.796 54.840 -0.144 0.000 0.811 125 L CB 1.443 43.420 42.059 -0.136 0.000 1.184 125 L HN 0.332 nan 8.230 nan 0.000 0.429 126 V N 1.928 121.881 119.914 0.066 0.000 2.409 126 V HA 0.395 4.515 4.120 0.000 0.000 0.291 126 V C 0.258 176.318 176.094 -0.056 0.000 1.020 126 V CA -0.591 61.713 62.300 0.008 0.000 0.848 126 V CB 1.718 33.526 31.823 -0.026 0.000 0.990 126 V HN 0.828 nan 8.190 nan 0.000 0.430 127 T N 0.343 114.853 114.554 -0.073 0.000 2.779 127 T HA 0.537 4.887 4.350 0.000 0.000 0.280 127 T C 1.118 175.747 174.700 -0.119 0.000 0.987 127 T CA 0.187 62.188 62.100 -0.164 0.000 0.966 127 T CB 1.086 69.893 68.868 -0.101 0.000 0.933 127 T HN 0.806 nan 8.240 nan 0.000 0.442 128 Y N 2.225 122.439 120.300 -0.144 0.000 2.181 128 Y HA 0.036 4.586 4.550 0.000 0.000 0.284 128 Y C -0.296 175.565 175.900 -0.065 0.000 1.179 128 Y CA 1.691 59.734 58.100 -0.095 0.000 1.179 128 Y CB -2.632 35.768 38.460 -0.099 0.000 0.973 128 Y HN 0.791 nan 8.280 nan 0.000 0.519 129 P HA 0.185 nan 4.420 nan 0.000 0.261 129 P C 0.348 177.630 177.300 -0.030 0.000 1.268 129 P CA 0.610 63.685 63.100 -0.042 0.000 0.833 129 P CB 0.162 31.837 31.700 -0.041 0.000 1.231 130 S N 0.692 116.372 115.700 -0.033 0.000 3.964 130 S HA -0.193 4.277 4.470 0.000 0.000 0.265 130 S C -0.033 174.563 174.600 -0.007 0.000 0.774 130 S CA 0.832 59.022 58.200 -0.018 0.000 1.337 130 S CB -1.230 61.962 63.200 -0.013 0.000 1.768 130 S HN 0.175 nan 8.310 nan 0.000 0.414 131 K N 1.802 122.201 120.400 -0.002 0.000 2.507 131 K HA 0.371 4.691 4.320 0.000 0.000 0.284 131 K C 0.828 177.435 176.600 0.012 0.000 1.038 131 K CA -1.148 55.142 56.287 0.004 0.000 0.903 131 K CB 0.576 33.077 32.500 0.001 0.000 1.531 131 K HN 0.226 nan 8.250 nan 0.000 0.430 132 R N 1.748 122.255 120.500 0.012 0.000 2.078 132 R HA -0.147 4.193 4.340 0.000 0.000 0.224 132 R C 2.221 178.533 176.300 0.020 0.000 1.149 132 R CA 2.855 58.964 56.100 0.016 0.000 0.916 132 R CB -1.034 29.274 30.300 0.014 0.000 0.821 132 R HN 0.833 nan 8.270 nan 0.000 0.434 133 E N 0.440 120.651 120.200 0.018 0.000 2.267 133 E HA -0.198 4.152 4.350 0.000 0.000 0.197 133 E C 2.086 178.704 176.600 0.030 0.000 0.998 133 E CA 2.201 58.614 56.400 0.022 0.000 0.830 133 E CB -1.077 28.633 29.700 0.016 0.000 0.751 133 E HN 0.673 nan 8.360 nan 0.000 0.491 134 K N 0.513 120.928 120.400 0.025 0.000 2.009 134 K HA -0.022 4.298 4.320 0.000 0.000 0.210 134 K C 2.745 179.387 176.600 0.070 0.000 1.049 134 K CA 2.293 58.595 56.287 0.024 0.000 0.929 134 K CB -1.540 30.961 32.500 0.003 0.000 0.714 134 K HN 0.966 nan 8.250 nan 0.000 0.440 135 V N -1.263 118.699 119.914 0.080 0.000 2.407 135 V HA -0.014 4.106 4.120 0.000 0.000 0.245 135 V C 2.450 178.601 176.094 0.095 0.000 1.041 135 V CA 1.416 63.798 62.300 0.137 0.000 1.040 135 V CB -0.628 31.238 31.823 0.073 0.000 0.671 135 V HN 0.476 nan 8.190 nan 0.000 0.455 136 I N 0.547 121.147 120.570 0.049 0.000 2.248 136 I HA -0.198 3.972 4.170 0.000 0.000 0.248 136 I C 2.860 179.001 176.117 0.039 0.000 1.107 136 I CA 1.909 63.225 61.300 0.028 0.000 1.373 136 I CB -0.392 37.622 38.000 0.023 0.000 1.055 136 I HN 0.375 nan 8.210 nan 0.000 0.418 137 E N 0.046 120.288 120.200 0.069 0.000 2.170 137 E HA -0.132 4.218 4.350 0.000 0.000 0.191 137 E C 1.941 178.625 176.600 0.139 0.000 0.981 137 E CA 0.712 57.160 56.400 0.079 0.000 0.830 137 E CB -0.383 29.356 29.700 0.066 0.000 0.775 137 E HN 0.389 nan 8.360 nan 0.000 0.470 138 F N 2.237 122.169 119.950 -0.031 0.000 2.216 138 F HA -0.074 4.453 4.527 0.000 0.000 0.300 138 F C 2.043 177.813 175.800 -0.050 0.000 1.085 138 F CA 0.896 58.870 58.000 -0.044 0.000 1.326 138 F CB -0.602 38.359 39.000 -0.065 0.000 1.027 138 F HN -0.045 nan 8.300 nan 0.000 0.497 139 A N 1.594 124.327 122.820 -0.145 0.000 1.865 139 A HA -0.207 4.113 4.320 0.000 0.000 0.217 139 A C 2.426 179.940 177.584 -0.117 0.000 1.191 139 A CA 1.717 53.602 52.037 -0.254 0.000 0.623 139 A CB -0.697 18.221 19.000 -0.136 0.000 0.826 139 A HN 0.369 nan 8.150 nan 0.000 0.444 140 R N -0.381 120.108 120.500 -0.019 0.000 2.113 140 R HA -0.237 4.103 4.340 0.000 0.000 0.244 140 R C 2.095 178.420 176.300 0.042 0.000 1.142 140 R CA 1.746 57.860 56.100 0.024 0.000 0.953 140 R CB -0.850 29.473 30.300 0.039 0.000 0.860 140 R HN 0.824 nan 8.270 nan 0.000 0.438 141 E N 1.169 121.408 120.200 0.065 0.000 2.147 141 E HA -0.166 4.184 4.350 0.000 0.000 0.199 141 E C 0.702 177.356 176.600 0.090 0.000 1.005 141 E CA 0.973 57.442 56.400 0.115 0.000 0.810 141 E CB -0.128 29.741 29.700 0.281 0.000 0.736 141 E HN 0.257 nan 8.360 nan 0.000 0.460 142 L N 1.648 122.877 121.223 0.010 0.000 2.650 142 L HA 0.153 4.493 4.340 0.000 0.000 0.239 142 L C -0.059 176.992 176.870 0.301 0.000 1.412 142 L CA -0.658 54.288 54.840 0.178 0.000 1.219 142 L CB -0.875 41.158 42.059 -0.044 0.000 1.534 142 L HN 0.365 nan 8.230 nan 0.000 0.430 143 C N 0.000 119.397 119.300 0.161 0.000 2.653 143 C HA 0.000 4.460 4.460 0.000 0.000 0.325 143 C CA 0.000 59.071 59.018 0.088 0.000 1.963 143 C CB 0.000 27.778 27.740 0.063 0.000 2.134 143 C HN 0.000 nan 8.230 nan 0.000 0.568