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 2ge3_1_A DATA FIRST_RESID 6 DATA SEQUENCE DTVTIKPIRA EHVESFHRAL DAVSRERKYL SFLEAPPLEA VRAFVLDXIE DATA SEQUENCE NDHPQFVAIA DGDVIGWCDI RRQDRATRAH CGTLGXGILP AYRNKGLGAR DATA SEQUENCE LXRRTLDAAH EFGLHRIELS VHADNARAIA LYEKIGFAHE GRARDAVSID DATA SEQUENCE GHYIDSLNXA IIFG 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.350 176.300 0.083 0.000 2.045 6 D CA 0.000 54.037 54.000 0.062 0.000 0.868 6 D CB 0.000 40.843 40.800 0.071 0.000 0.688 7 T N 1.320 115.912 114.554 0.065 0.000 2.853 7 T HA 0.452 4.802 4.350 0.001 0.000 0.298 7 T C 0.398 175.134 174.700 0.062 0.000 0.978 7 T CA 0.208 62.342 62.100 0.058 0.000 1.152 7 T CB 0.455 69.348 68.868 0.042 0.000 0.914 7 T HN 0.554 nan 8.240 nan 0.000 0.539 8 V N 5.685 125.633 119.914 0.057 0.000 2.439 8 V HA 0.406 4.527 4.120 0.001 0.000 0.282 8 V C 0.541 176.648 176.094 0.022 0.000 1.039 8 V CA -0.543 61.775 62.300 0.030 0.000 0.913 8 V CB 1.891 33.730 31.823 0.026 0.000 0.983 8 V HN 0.943 nan 8.190 nan 0.000 0.460 9 T N 6.096 120.657 114.554 0.013 0.000 2.829 9 T HA 0.656 5.007 4.350 0.001 0.000 0.280 9 T C -0.344 174.368 174.700 0.022 0.000 0.999 9 T CA -0.237 61.877 62.100 0.022 0.000 0.983 9 T CB 1.368 70.252 68.868 0.028 0.000 0.968 9 T HN 0.360 nan 8.240 nan 0.000 0.446 10 I N 3.920 124.518 120.570 0.046 0.000 2.354 10 I HA 0.494 4.665 4.170 0.001 0.000 0.292 10 I C 0.124 176.329 176.117 0.148 0.000 0.989 10 I CA -0.585 60.768 61.300 0.089 0.000 1.188 10 I CB 0.993 39.040 38.000 0.078 0.000 1.342 10 I HN 0.579 nan 8.210 nan 0.000 0.457 11 K N 5.399 125.897 120.400 0.163 0.000 2.556 11 K HA 0.644 4.965 4.320 0.001 0.000 0.274 11 K C -3.156 173.426 176.600 -0.029 0.000 0.966 11 K CA -2.077 54.290 56.287 0.133 0.000 0.865 11 K CB 1.521 34.054 32.500 0.054 0.000 1.444 11 K HN 0.021 nan 8.250 nan 0.000 0.433 12 P HA 0.032 nan 4.420 nan 0.000 0.267 12 P C -0.273 176.849 177.300 -0.296 0.000 1.200 12 P CA -0.212 62.505 63.100 -0.639 0.000 0.772 12 P CB 0.411 31.816 31.700 -0.491 0.000 0.855 13 I N 3.060 123.443 120.570 -0.312 0.000 2.634 13 I HA 0.076 4.246 4.170 0.001 0.000 0.284 13 I C 0.625 176.745 176.117 0.005 0.000 1.124 13 I CA 0.121 61.360 61.300 -0.101 0.000 1.417 13 I CB 0.280 38.136 38.000 -0.240 0.000 1.396 13 I HN 0.277 nan 8.210 nan 0.000 0.571 14 R N 4.655 125.284 120.500 0.217 0.000 2.892 14 R HA 0.520 4.861 4.340 0.001 0.000 0.265 14 R C 0.839 177.062 176.300 -0.128 0.000 1.025 14 R CA -0.294 55.771 56.100 -0.059 0.000 0.982 14 R CB 1.344 31.552 30.300 -0.153 0.000 1.185 14 R HN 0.749 nan 8.270 nan 0.000 0.484 15 A N 1.371 124.115 122.820 -0.127 0.000 1.971 15 A HA -0.292 4.029 4.320 0.001 0.000 0.222 15 A C 1.852 179.369 177.584 -0.112 0.000 1.182 15 A CA 2.333 54.311 52.037 -0.099 0.000 0.649 15 A CB -0.757 18.193 19.000 -0.084 0.000 0.818 15 A HN 0.914 nan 8.150 nan 0.000 0.458 16 E N -1.328 118.745 120.200 -0.211 0.000 2.204 16 E HA -0.253 4.098 4.350 0.001 0.000 0.195 16 E C 1.420 177.930 176.600 -0.150 0.000 0.990 16 E CA 1.280 57.556 56.400 -0.206 0.000 0.821 16 E CB -0.584 28.949 29.700 -0.279 0.000 0.750 16 E HN 0.757 nan 8.360 nan 0.000 0.477 17 H N 0.471 119.549 119.070 0.013 0.000 2.546 17 H HA 0.046 4.603 4.556 0.001 0.000 0.277 17 H C 2.229 177.626 175.328 0.116 0.000 1.004 17 H CA 0.752 56.828 56.048 0.047 0.000 1.231 17 H CB 0.033 29.797 29.762 0.004 0.000 1.382 17 H HN 0.082 nan 8.280 nan 0.000 0.580 18 V N 1.483 121.507 119.914 0.183 0.000 2.250 18 V HA -0.314 3.806 4.120 0.001 0.000 0.250 18 V C 2.152 178.376 176.094 0.217 0.000 1.060 18 V CA 2.214 64.648 62.300 0.223 0.000 1.030 18 V CB -0.249 31.642 31.823 0.114 0.000 0.643 18 V HN 0.363 nan 8.190 nan 0.000 0.445 19 E N -0.077 120.201 120.200 0.131 0.000 2.031 19 E HA -0.186 4.165 4.350 0.001 0.000 0.193 19 E C 2.427 179.112 176.600 0.142 0.000 0.994 19 E CA 1.577 58.042 56.400 0.109 0.000 0.800 19 E CB -0.790 28.946 29.700 0.060 0.000 0.752 19 E HN 0.444 nan 8.360 nan 0.000 0.447 20 S N -0.415 115.373 115.700 0.148 0.000 2.365 20 S HA -0.216 4.255 4.470 0.001 0.000 0.225 20 S C 1.705 176.397 174.600 0.154 0.000 1.039 20 S CA 1.333 59.620 58.200 0.145 0.000 1.033 20 S CB -0.440 62.858 63.200 0.164 0.000 0.887 20 S HN 0.354 nan 8.310 nan 0.000 0.447 21 F N 1.843 121.821 119.950 0.046 0.000 2.126 21 F HA -0.102 4.426 4.527 0.001 0.000 0.299 21 F C 2.081 177.830 175.800 -0.084 0.000 1.096 21 F CA 2.393 60.372 58.000 -0.035 0.000 1.255 21 F CB -1.104 37.881 39.000 -0.024 0.000 0.997 21 F HN 0.486 nan 8.300 nan 0.000 0.479 22 H N 0.100 118.951 119.070 -0.364 0.000 2.389 22 H HA -0.001 4.555 4.556 0.001 0.000 0.299 22 H C 2.371 177.522 175.328 -0.295 0.000 1.081 22 H CA 1.905 57.690 56.048 -0.439 0.000 1.345 22 H CB -0.161 29.484 29.762 -0.195 0.000 1.393 22 H HN 0.204 nan 8.280 nan 0.000 0.520 23 R N 0.059 120.454 120.500 -0.174 0.000 2.081 23 R HA -0.084 4.257 4.340 0.001 0.000 0.235 23 R C 2.580 178.787 176.300 -0.156 0.000 1.131 23 R CA 1.047 57.052 56.100 -0.158 0.000 0.960 23 R CB -0.405 29.889 30.300 -0.010 0.000 0.856 23 R HN 0.415 nan 8.270 nan 0.000 0.436 24 A N 1.474 124.221 122.820 -0.122 0.000 1.883 24 A HA -0.175 4.146 4.320 0.001 0.000 0.217 24 A C 2.125 179.654 177.584 -0.092 0.000 1.186 24 A CA 1.227 53.262 52.037 -0.003 0.000 0.624 24 A CB -0.502 18.568 19.000 0.117 0.000 0.822 24 A HN 0.242 nan 8.150 nan 0.000 0.444 25 L N 0.009 120.908 121.223 -0.540 0.000 2.093 25 L HA -0.113 4.227 4.340 0.001 0.000 0.208 25 L C 1.870 178.603 176.870 -0.228 0.000 1.085 25 L CA 2.725 57.207 54.840 -0.597 0.000 0.755 25 L CB -0.645 40.791 42.059 -1.037 0.000 0.904 25 L HN 0.453 nan 8.230 nan 0.000 0.435 26 D N -0.744 119.457 120.400 -0.332 0.000 2.117 26 D HA -0.128 4.512 4.640 0.001 0.000 0.198 26 D C 2.166 178.405 176.300 -0.102 0.000 0.982 26 D CA 1.316 55.170 54.000 -0.244 0.000 0.828 26 D CB 0.020 40.580 40.800 -0.400 0.000 0.967 26 D HN 0.427 nan 8.370 nan 0.000 0.464 27 A N -0.081 122.702 122.820 -0.061 0.000 1.865 27 A HA -0.159 4.162 4.320 0.001 0.000 0.217 27 A C 2.491 180.109 177.584 0.056 0.000 1.191 27 A CA 1.909 53.953 52.037 0.012 0.000 0.623 27 A CB -0.978 18.048 19.000 0.044 0.000 0.826 27 A HN 0.203 nan 8.150 nan 0.000 0.444 28 V N 0.025 120.009 119.914 0.117 0.000 2.427 28 V HA -0.199 3.921 4.120 0.001 0.000 0.248 28 V C 2.746 178.885 176.094 0.075 0.000 1.051 28 V CA 2.235 64.631 62.300 0.159 0.000 1.048 28 V CB -0.827 31.169 31.823 0.287 0.000 0.666 28 V HN 0.561 nan 8.190 nan 0.000 0.456 29 S N -0.167 115.518 115.700 -0.025 0.000 2.368 29 S HA -0.156 4.315 4.470 0.001 0.000 0.225 29 S C 1.998 176.540 174.600 -0.097 0.000 1.030 29 S CA 1.219 59.307 58.200 -0.187 0.000 0.999 29 S CB -0.320 62.720 63.200 -0.267 0.000 0.844 29 S HN 0.541 nan 8.310 nan 0.000 0.459 30 R N 1.046 121.518 120.500 -0.047 0.000 2.316 30 R HA 0.058 4.399 4.340 0.001 0.000 0.202 30 R C 1.777 178.061 176.300 -0.026 0.000 1.029 30 R CA 0.538 56.618 56.100 -0.032 0.000 1.018 30 R CB -0.114 30.173 30.300 -0.023 0.000 0.888 30 R HN 0.533 nan 8.270 nan 0.000 0.471 31 E N 0.735 120.926 120.200 -0.015 0.000 2.274 31 E HA -0.082 4.269 4.350 0.001 0.000 0.194 31 E C 0.083 176.624 176.600 -0.098 0.000 0.996 31 E CA 0.185 56.567 56.400 -0.029 0.000 0.840 31 E CB 0.089 29.810 29.700 0.036 0.000 0.772 31 E HN 0.170 nan 8.360 nan 0.000 0.491 32 R N -0.358 120.083 120.500 -0.099 0.000 3.641 32 R HA -0.242 4.099 4.340 0.001 0.000 0.286 32 R C 0.572 176.773 176.300 -0.165 0.000 1.153 32 R CA 1.141 57.178 56.100 -0.105 0.000 0.775 32 R CB -1.641 28.615 30.300 -0.073 0.000 1.215 32 R HN 0.271 nan 8.270 nan 0.000 0.474 33 K N -1.893 118.305 120.400 -0.336 0.000 2.474 33 K HA 0.107 4.428 4.320 0.001 0.000 0.204 33 K C 0.794 177.138 176.600 -0.428 0.000 1.220 33 K CA 0.545 56.523 56.287 -0.514 0.000 0.966 33 K CB 0.356 32.331 32.500 -0.875 0.000 1.049 33 K HN 0.237 nan 8.250 nan 0.000 0.554 34 Y N 1.387 121.666 120.300 -0.034 0.000 2.664 34 Y HA 0.314 4.865 4.550 0.001 0.000 0.278 34 Y C 1.152 176.862 175.900 -0.317 0.000 1.130 34 Y CA -0.758 57.233 58.100 -0.182 0.000 1.260 34 Y CB 0.458 38.830 38.460 -0.147 0.000 1.369 34 Y HN -0.223 nan 8.280 nan 0.000 0.499 35 L N 0.748 121.936 121.223 -0.058 0.000 2.439 35 L HA 0.197 4.537 4.340 0.001 0.000 0.259 35 L C 1.462 178.284 176.870 -0.079 0.000 1.129 35 L CA -0.049 54.690 54.840 -0.167 0.000 0.803 35 L CB 1.123 42.896 42.059 -0.477 0.000 1.161 35 L HN 0.150 nan 8.230 nan 0.000 0.462 36 S N -0.095 115.630 115.700 0.042 0.000 2.558 36 S HA 0.063 4.533 4.470 0.001 0.000 0.217 36 S C 0.137 174.885 174.600 0.247 0.000 0.975 36 S CA -0.318 58.002 58.200 0.199 0.000 0.912 36 S CB -0.288 63.065 63.200 0.254 0.000 0.776 36 S HN 0.388 nan 8.310 nan 0.000 0.526 37 F N -0.291 119.699 119.950 0.067 0.000 2.458 37 F HA 0.700 5.228 4.527 0.001 0.000 0.330 37 F C 0.363 176.186 175.800 0.037 0.000 1.082 37 F CA -1.962 56.060 58.000 0.036 0.000 0.995 37 F CB 0.836 39.839 39.000 0.006 0.000 1.170 37 F HN -0.208 nan 8.300 nan 0.000 0.478 38 L N 0.199 121.458 121.223 0.059 0.000 2.607 38 L HA 0.380 4.720 4.340 0.001 0.000 0.228 38 L C 0.122 176.991 176.870 -0.002 0.000 1.123 38 L CA 0.418 55.248 54.840 -0.016 0.000 0.890 38 L CB 0.045 42.108 42.059 0.007 0.000 1.103 38 L HN 0.788 nan 8.230 nan 0.000 0.468 39 E N -0.411 119.836 120.200 0.079 0.000 2.380 39 E HA 0.505 4.856 4.350 0.001 0.000 0.281 39 E C -1.248 175.469 176.600 0.195 0.000 0.999 39 E CA -0.535 55.911 56.400 0.077 0.000 0.800 39 E CB 2.204 31.939 29.700 0.059 0.000 1.228 39 E HN 0.016 nan 8.360 nan 0.000 0.436 40 A N 3.110 125.977 122.820 0.078 0.000 2.406 40 A HA 0.469 4.790 4.320 0.001 0.000 0.243 40 A C -2.319 175.299 177.584 0.056 0.000 1.082 40 A CA -0.774 51.295 52.037 0.054 0.000 0.786 40 A CB -0.297 18.547 19.000 -0.260 0.000 1.029 40 A HN 0.291 nan 8.150 nan 0.000 0.495 41 P HA 0.243 nan 4.420 nan 0.000 0.272 41 P C -2.486 174.866 177.300 0.088 0.000 1.230 41 P CA -0.959 62.131 63.100 -0.016 0.000 0.788 41 P CB -0.278 31.345 31.700 -0.129 0.000 0.949 42 P HA -0.073 nan 4.420 nan 0.000 0.267 42 P C 1.037 178.252 177.300 -0.142 0.000 1.200 42 P CA -0.124 62.973 63.100 -0.005 0.000 0.772 42 P CB 0.401 32.086 31.700 -0.025 0.000 0.855 43 L N 2.213 123.192 121.223 -0.407 0.000 2.021 43 L HA -0.223 4.117 4.340 0.001 0.000 0.215 43 L C 1.806 178.546 176.870 -0.216 0.000 1.074 43 L CA 2.356 56.857 54.840 -0.565 0.000 0.760 43 L CB -1.532 40.203 42.059 -0.540 0.000 0.889 43 L HN 0.355 nan 8.230 nan 0.000 0.433 44 E N -0.770 119.354 120.200 -0.128 0.000 2.285 44 E HA 0.011 4.361 4.350 0.001 0.000 0.194 44 E C 2.135 178.721 176.600 -0.022 0.000 0.997 44 E CA 0.987 57.351 56.400 -0.061 0.000 0.845 44 E CB -0.144 29.528 29.700 -0.047 0.000 0.782 44 E HN 0.533 nan 8.360 nan 0.000 0.491 45 A N 0.339 123.143 122.820 -0.026 0.000 1.898 45 A HA -0.145 4.176 4.320 0.001 0.000 0.216 45 A C 2.403 180.021 177.584 0.056 0.000 1.181 45 A CA 1.729 53.768 52.037 0.004 0.000 0.620 45 A CB -0.879 18.108 19.000 -0.023 0.000 0.819 45 A HN 0.248 nan 8.150 nan 0.000 0.442 46 V N -1.461 118.481 119.914 0.046 0.000 2.358 46 V HA -0.188 3.933 4.120 0.001 0.000 0.246 46 V C 2.314 178.546 176.094 0.230 0.000 1.047 46 V CA 2.234 64.635 62.300 0.170 0.000 1.035 46 V CB -1.000 30.898 31.823 0.124 0.000 0.658 46 V HN 0.557 nan 8.190 nan 0.000 0.452 47 R N 0.796 121.357 120.500 0.102 0.000 2.091 47 R HA -0.130 4.211 4.340 0.001 0.000 0.238 47 R C 2.388 178.726 176.300 0.064 0.000 1.136 47 R CA 1.901 58.044 56.100 0.072 0.000 0.959 47 R CB -0.751 29.558 30.300 0.016 0.000 0.856 47 R HN 0.626 nan 8.270 nan 0.000 0.437 48 A N 0.604 123.468 122.820 0.073 0.000 1.883 48 A HA -0.233 4.088 4.320 0.001 0.000 0.217 48 A C 2.034 179.676 177.584 0.097 0.000 1.186 48 A CA 1.632 53.709 52.037 0.067 0.000 0.624 48 A CB -0.898 18.142 19.000 0.066 0.000 0.822 48 A HN 0.608 nan 8.150 nan 0.000 0.444 49 F N 0.531 120.488 119.950 0.011 0.000 2.146 49 F HA -0.111 4.416 4.527 0.001 0.000 0.298 49 F C 2.040 177.853 175.800 0.021 0.000 1.096 49 F CA 1.915 59.928 58.000 0.021 0.000 1.275 49 F CB -0.219 38.800 39.000 0.031 0.000 1.008 49 F HN 0.016 nan 8.300 nan 0.000 0.480 50 V N 0.559 120.338 119.914 -0.226 0.000 2.358 50 V HA -0.262 3.858 4.120 0.001 0.000 0.246 50 V C 2.402 178.352 176.094 -0.241 0.000 1.047 50 V CA 1.265 63.362 62.300 -0.339 0.000 1.035 50 V CB -0.744 31.011 31.823 -0.114 0.000 0.658 50 V HN 0.310 nan 8.190 nan 0.000 0.452 51 L N 0.090 121.236 121.223 -0.128 0.000 2.012 51 L HA -0.101 4.239 4.340 0.001 0.000 0.210 51 L C 1.326 178.117 176.870 -0.132 0.000 1.073 51 L CA 1.400 56.176 54.840 -0.106 0.000 0.748 51 L CB -1.101 40.923 42.059 -0.058 0.000 0.891 51 L HN 0.440 nan 8.230 nan 0.000 0.431 55 E N 1.770 121.882 120.200 -0.147 0.000 2.072 55 E HA -0.004 4.347 4.350 0.001 0.000 0.191 55 E C 1.196 177.727 176.600 -0.116 0.000 0.985 55 E CA 1.254 57.588 56.400 -0.111 0.000 0.801 55 E CB -0.098 29.546 29.700 -0.093 0.000 0.750 55 E HN 0.370 nan 8.360 nan 0.000 0.452 56 N N 0.964 119.540 118.700 -0.207 0.000 2.314 56 N HA -0.023 4.718 4.740 0.001 0.000 0.200 56 N C -0.458 174.926 175.510 -0.211 0.000 1.135 56 N CA 0.457 53.352 53.050 -0.258 0.000 0.835 56 N CB 0.572 38.778 38.487 -0.469 0.000 0.989 56 N HN 0.051 nan 8.380 nan 0.000 0.478 57 D N 0.179 120.519 120.400 -0.100 0.000 3.041 57 D HA -0.195 4.446 4.640 0.001 0.000 0.220 57 D C -0.733 175.682 176.300 0.193 0.000 1.157 57 D CA 0.768 54.825 54.000 0.096 0.000 0.876 57 D CB -1.892 39.041 40.800 0.222 0.000 1.107 57 D HN 0.554 nan 8.370 nan 0.000 0.422 58 H N 0.013 119.058 119.070 -0.042 0.000 2.722 58 H HA 0.363 4.920 4.556 0.001 0.000 0.328 58 H C -1.876 173.381 175.328 -0.118 0.000 1.067 58 H CA -1.976 53.960 56.048 -0.187 0.000 1.447 58 H CB 0.660 30.311 29.762 -0.185 0.000 1.469 58 H HN 0.055 nan 8.280 nan 0.000 0.544 59 P HA -0.029 nan 4.420 nan 0.000 0.266 59 P C -0.815 176.566 177.300 0.135 0.000 1.215 59 P CA 0.258 63.455 63.100 0.162 0.000 0.763 59 P CB 0.493 32.344 31.700 0.252 0.000 0.806 60 Q N 2.975 122.753 119.800 -0.037 0.000 2.334 60 Q HA 0.469 4.809 4.340 0.001 0.000 0.249 60 Q C -1.927 173.891 176.000 -0.303 0.000 0.909 60 Q CA -0.410 55.356 55.803 -0.061 0.000 0.823 60 Q CB 0.749 29.379 28.738 -0.179 0.000 1.353 60 Q HN 0.192 nan 8.270 nan 0.000 0.433 61 F N 2.008 121.954 119.950 -0.007 0.000 2.546 61 F HA 0.674 5.201 4.527 0.001 0.000 0.320 61 F C -0.157 175.636 175.800 -0.011 0.000 1.076 61 F CA -0.779 57.212 58.000 -0.015 0.000 0.928 61 F CB 2.071 41.077 39.000 0.010 0.000 1.189 61 F HN 0.319 nan 8.300 nan 0.000 0.465 62 V N 0.068 120.017 119.914 0.058 0.000 2.769 62 V HA 0.958 5.079 4.120 0.001 0.000 0.312 62 V C -0.574 175.533 176.094 0.023 0.000 1.061 62 V CA -1.181 61.129 62.300 0.015 0.000 0.931 62 V CB 1.226 32.941 31.823 -0.180 0.000 1.010 62 V HN 0.952 nan 8.190 nan 0.000 0.433 63 A N 4.378 127.221 122.820 0.038 0.000 2.276 63 A HA 0.875 5.196 4.320 0.001 0.000 0.316 63 A C -0.705 176.839 177.584 -0.066 0.000 1.229 63 A CA -0.482 51.546 52.037 -0.015 0.000 0.851 63 A CB 0.475 19.459 19.000 -0.027 0.000 1.165 63 A HN 0.866 nan 8.150 nan 0.000 0.513 64 I N 2.013 122.541 120.570 -0.071 0.000 2.362 64 I HA 0.563 4.733 4.170 0.001 0.000 0.289 64 I C 0.303 176.384 176.117 -0.060 0.000 0.994 64 I CA 0.317 61.576 61.300 -0.069 0.000 1.158 64 I CB 1.960 39.930 38.000 -0.050 0.000 1.315 64 I HN 0.708 nan 8.210 nan 0.000 0.451 65 A N 4.410 127.182 122.820 -0.080 0.000 2.353 65 A HA 0.557 4.877 4.320 0.001 0.000 0.299 65 A C -0.498 177.098 177.584 0.019 0.000 1.089 65 A CA -0.479 51.536 52.037 -0.036 0.000 0.736 65 A CB 0.594 19.539 19.000 -0.091 0.000 1.195 65 A HN 0.779 nan 8.150 nan 0.000 0.447 66 D N 2.057 122.485 120.400 0.046 0.000 2.697 66 D HA -0.214 4.427 4.640 0.001 0.000 0.238 66 D C 1.288 177.618 176.300 0.050 0.000 1.152 66 D CA 2.464 56.497 54.000 0.054 0.000 0.666 66 D CB -1.102 39.740 40.800 0.069 0.000 1.037 66 D HN 1.963 nan 8.370 nan 0.000 0.423 67 G N -0.127 108.702 108.800 0.049 0.000 2.302 67 G HA2 -0.337 3.624 3.960 0.001 0.000 0.263 67 G HA3 -0.337 3.624 3.960 0.001 0.000 0.263 67 G C 0.117 175.058 174.900 0.068 0.000 0.995 67 G CA 0.788 45.925 45.100 0.062 0.000 0.622 67 G HN 0.533 nan 8.290 nan 0.000 0.538 68 D N 0.303 120.731 120.400 0.047 0.000 2.264 68 D HA 0.428 5.068 4.640 0.001 0.000 0.249 68 D C 0.538 176.850 176.300 0.020 0.000 1.070 68 D CA -0.336 53.693 54.000 0.048 0.000 0.912 68 D CB 2.036 42.862 40.800 0.043 0.000 1.193 68 D HN 0.058 nan 8.370 nan 0.000 0.427 69 V N 2.807 122.753 119.914 0.053 0.000 2.439 69 V HA -0.006 4.115 4.120 0.001 0.000 0.271 69 V C 1.250 177.376 176.094 0.053 0.000 1.040 69 V CA 0.164 62.499 62.300 0.059 0.000 1.002 69 V CB 0.190 32.108 31.823 0.157 0.000 1.000 69 V HN 0.408 nan 8.190 nan 0.000 0.477 70 I N 2.122 122.667 120.570 -0.041 0.000 4.018 70 I HA 0.746 4.916 4.170 0.001 0.000 0.337 70 I C 0.771 176.893 176.117 0.008 0.000 1.327 70 I CA 0.178 61.400 61.300 -0.129 0.000 1.100 70 I CB 0.335 37.949 38.000 -0.644 0.000 1.025 70 I HN 0.554 nan 8.210 nan 0.000 0.396 71 G N 0.438 109.336 108.800 0.162 0.000 2.489 71 G HA2 0.488 4.449 3.960 0.001 0.000 0.291 71 G HA3 0.488 4.449 3.960 0.001 0.000 0.291 71 G C -2.403 172.733 174.900 0.392 0.000 1.487 71 G CA -0.448 44.773 45.100 0.200 0.000 0.795 71 G HN 0.468 nan 8.290 nan 0.000 0.513 72 W N -1.160 120.208 121.300 0.114 0.000 3.146 72 W HA 0.724 5.385 4.660 0.001 0.000 0.319 72 W C -1.398 175.204 176.519 0.138 0.000 1.258 72 W CA -1.564 55.858 57.345 0.128 0.000 1.189 72 W CB 1.129 30.724 29.460 0.225 0.000 1.412 72 W HN 1.009 nan 8.180 nan 0.000 0.567 73 C N 4.291 123.748 119.300 0.261 0.000 2.782 73 C HA 0.742 5.203 4.460 0.001 0.000 0.328 73 C C -1.640 173.543 174.990 0.323 0.000 1.145 73 C CA -0.111 59.005 59.018 0.163 0.000 1.358 73 C CB 0.501 28.288 27.740 0.078 0.000 1.841 73 C HN 0.835 nan 8.230 nan 0.000 0.477 74 D N 3.763 124.356 120.400 0.322 0.000 2.602 74 D HA 0.624 5.265 4.640 0.001 0.000 0.236 74 D C -1.162 175.266 176.300 0.214 0.000 1.209 74 D CA -0.470 53.703 54.000 0.289 0.000 0.831 74 D CB 0.943 41.931 40.800 0.313 0.000 1.478 74 D HN 0.530 nan 8.370 nan 0.000 0.438 75 I N 0.617 121.280 120.570 0.156 0.000 2.411 75 I HA 0.318 4.489 4.170 0.001 0.000 0.284 75 I C -0.158 175.967 176.117 0.014 0.000 1.012 75 I CA -0.978 60.368 61.300 0.077 0.000 1.119 75 I CB 1.453 39.484 38.000 0.052 0.000 1.261 75 I HN 0.325 nan 8.210 nan 0.000 0.448 76 R N 6.103 126.623 120.500 0.032 0.000 2.202 76 R HA 0.456 4.796 4.340 0.001 0.000 0.334 76 R C -0.156 176.051 176.300 -0.155 0.000 1.036 76 R CA -0.729 55.362 56.100 -0.015 0.000 0.878 76 R CB 1.042 31.415 30.300 0.122 0.000 1.067 76 R HN 0.566 nan 8.270 nan 0.000 0.457 77 R N 2.918 123.174 120.500 -0.405 0.000 2.502 77 R HA -0.055 4.286 4.340 0.001 0.000 0.292 77 R C -0.115 176.093 176.300 -0.152 0.000 0.998 77 R CA 0.148 56.022 56.100 -0.377 0.000 1.056 77 R CB 0.633 30.539 30.300 -0.658 0.000 0.939 77 R HN 0.592 nan 8.270 nan 0.000 0.411 78 Q N 2.490 122.232 119.800 -0.095 0.000 2.395 78 Q HA -0.094 4.247 4.340 0.001 0.000 0.271 78 Q C 0.017 176.019 176.000 0.003 0.000 1.026 78 Q CA 0.638 56.418 55.803 -0.038 0.000 0.900 78 Q CB 1.030 29.740 28.738 -0.048 0.000 1.266 78 Q HN 0.652 nan 8.270 nan 0.000 0.430 79 D N 0.803 121.219 120.400 0.026 0.000 2.149 79 D HA -0.050 4.590 4.640 0.001 0.000 0.206 79 D C 0.094 176.426 176.300 0.054 0.000 0.967 79 D CA 0.572 54.602 54.000 0.050 0.000 0.848 79 D CB 0.326 41.157 40.800 0.052 0.000 0.998 79 D HN 0.442 nan 8.370 nan 0.000 0.474 80 R N 0.431 120.959 120.500 0.046 0.000 2.679 80 R HA 0.351 4.692 4.340 0.001 0.000 0.268 80 R C 0.953 177.293 176.300 0.067 0.000 1.044 80 R CA 0.248 56.378 56.100 0.051 0.000 1.105 80 R CB 0.597 30.923 30.300 0.044 0.000 0.989 80 R HN -0.074 nan 8.270 nan 0.000 0.447 81 A N 2.072 124.931 122.820 0.065 0.000 1.940 81 A HA -0.198 4.123 4.320 0.001 0.000 0.219 81 A C 2.141 179.780 177.584 0.092 0.000 1.176 81 A CA 1.855 53.937 52.037 0.074 0.000 0.631 81 A CB -1.035 17.998 19.000 0.055 0.000 0.814 81 A HN 0.965 nan 8.150 nan 0.000 0.446 82 T N -3.855 110.749 114.554 0.085 0.000 3.113 82 T HA 0.049 4.399 4.350 0.001 0.000 0.263 82 T C 1.391 176.215 174.700 0.206 0.000 1.143 82 T CA 0.874 63.036 62.100 0.104 0.000 1.090 82 T CB -0.098 68.814 68.868 0.074 0.000 0.922 82 T HN 0.406 nan 8.240 nan 0.000 0.521 83 R N -0.421 120.184 120.500 0.175 0.000 2.531 83 R HA 0.492 4.833 4.340 0.001 0.000 0.316 83 R C 2.178 178.492 176.300 0.023 0.000 0.955 83 R CA 0.594 56.755 56.100 0.101 0.000 1.120 83 R CB -0.040 30.275 30.300 0.024 0.000 1.361 83 R HN 0.440 nan 8.270 nan 0.000 0.534 84 A N 1.887 124.796 122.820 0.149 0.000 2.125 84 A HA -0.172 4.149 4.320 0.001 0.000 0.219 84 A C 1.589 179.267 177.584 0.158 0.000 1.156 84 A CA 1.203 53.315 52.037 0.126 0.000 0.671 84 A CB -0.745 18.344 19.000 0.148 0.000 0.794 84 A HN 0.392 nan 8.150 nan 0.000 0.459 85 H N -2.353 116.772 119.070 0.091 0.000 2.556 85 H HA 0.133 4.689 4.556 0.001 0.000 0.268 85 H C 0.329 175.729 175.328 0.121 0.000 0.996 85 H CA 0.300 56.425 56.048 0.129 0.000 1.157 85 H CB -1.281 28.546 29.762 0.108 0.000 1.355 85 H HN 0.333 nan 8.280 nan 0.000 0.597 86 C N 1.479 120.549 119.300 -0.384 0.000 2.382 86 C HA 0.807 5.268 4.460 0.001 0.000 0.327 86 C C 0.704 175.598 174.990 -0.161 0.000 1.250 86 C CA 0.030 58.868 59.018 -0.300 0.000 1.707 86 C CB 0.584 28.096 27.740 -0.379 0.000 2.272 86 C HN 0.734 nan 8.230 nan 0.000 0.506 87 G N 3.111 111.839 108.800 -0.121 0.000 2.524 87 G HA2 0.642 4.603 3.960 0.001 0.000 0.310 87 G HA3 0.642 4.603 3.960 0.001 0.000 0.310 87 G C -0.994 173.870 174.900 -0.060 0.000 1.279 87 G CA -0.125 44.912 45.100 -0.104 0.000 0.974 87 G HN 0.704 nan 8.290 nan 0.000 0.484 88 T N 1.577 116.110 114.554 -0.035 0.000 2.767 88 T HA 0.391 4.741 4.350 0.001 0.000 0.284 88 T C -0.015 174.699 174.700 0.024 0.000 0.973 88 T CA -0.214 61.882 62.100 -0.008 0.000 0.996 88 T CB 1.349 70.219 68.868 0.003 0.000 0.927 88 T HN 0.410 nan 8.240 nan 0.000 0.456 89 L N 3.449 124.676 121.223 0.007 0.000 2.305 89 L HA 0.733 5.074 4.340 0.001 0.000 0.281 89 L C 0.479 177.366 176.870 0.029 0.000 1.085 89 L CA 0.120 54.972 54.840 0.020 0.000 0.813 89 L CB 0.409 42.452 42.059 -0.026 0.000 1.157 89 L HN 0.778 nan 8.230 nan 0.000 0.436 93 I N 1.002 121.331 120.570 -0.402 0.000 2.656 93 I HA 0.331 4.502 4.170 0.001 0.000 0.292 93 I C 0.115 176.223 176.117 -0.014 0.000 1.144 93 I CA -0.882 60.328 61.300 -0.150 0.000 1.038 93 I CB 2.300 40.220 38.000 -0.134 0.000 1.244 93 I HN 0.317 nan 8.210 nan 0.000 0.420 94 L N 6.544 127.830 121.223 0.105 0.000 2.514 94 L HA 0.030 4.371 4.340 0.001 0.000 0.280 94 L C -1.311 175.655 176.870 0.159 0.000 1.223 94 L CA -0.984 53.957 54.840 0.168 0.000 0.864 94 L CB 0.199 42.401 42.059 0.238 0.000 1.118 94 L HN 0.373 nan 8.230 nan 0.000 0.494 95 P HA -0.225 nan 4.420 nan 0.000 0.216 95 P C 1.225 178.541 177.300 0.027 0.000 1.154 95 P CA 1.645 64.775 63.100 0.051 0.000 0.865 95 P CB 0.171 31.904 31.700 0.055 0.000 0.789 96 A N -2.204 120.628 122.820 0.020 0.000 2.125 96 A HA -0.166 4.155 4.320 0.001 0.000 0.219 96 A C 1.378 178.788 177.584 -0.290 0.000 1.156 96 A CA 1.276 53.213 52.037 -0.166 0.000 0.671 96 A CB -1.539 17.273 19.000 -0.313 0.000 0.794 96 A HN 0.256 nan 8.150 nan 0.000 0.459 97 Y N -0.635 119.656 120.300 -0.016 0.000 2.467 97 Y HA 0.242 4.793 4.550 0.001 0.000 0.250 97 Y C 1.087 176.958 175.900 -0.048 0.000 1.155 97 Y CA -0.546 57.541 58.100 -0.022 0.000 1.249 97 Y CB 0.238 38.693 38.460 -0.008 0.000 1.146 97 Y HN 0.144 nan 8.280 nan 0.000 0.524 98 R N 0.769 121.295 120.500 0.044 0.000 2.707 98 R HA 0.047 4.388 4.340 0.001 0.000 0.270 98 R C 0.726 177.002 176.300 -0.041 0.000 1.083 98 R CA 0.083 56.164 56.100 -0.031 0.000 1.182 98 R CB 0.026 30.275 30.300 -0.085 0.000 1.084 98 R HN 0.295 nan 8.270 nan 0.000 0.528 99 N N -0.151 118.511 118.700 -0.063 0.000 2.741 99 N HA -0.202 4.538 4.740 0.001 0.000 0.250 99 N C -0.606 174.880 175.510 -0.039 0.000 1.115 99 N CA 0.716 53.730 53.050 -0.059 0.000 0.724 99 N CB -0.177 38.276 38.487 -0.057 0.000 1.090 99 N HN 0.505 nan 8.380 nan 0.000 0.558 100 K N -0.563 119.822 120.400 -0.025 0.000 2.536 100 K HA 0.222 4.543 4.320 0.001 0.000 0.203 100 K C 1.021 177.617 176.600 -0.007 0.000 1.063 100 K CA 0.497 56.777 56.287 -0.011 0.000 1.063 100 K CB 0.790 33.294 32.500 0.006 0.000 0.843 100 K HN 0.339 nan 8.250 nan 0.000 0.521 101 G N 1.371 110.159 108.800 -0.020 0.000 2.175 101 G HA2 -0.284 3.676 3.960 0.001 0.000 0.244 101 G HA3 -0.284 3.676 3.960 0.001 0.000 0.244 101 G C 0.640 175.531 174.900 -0.015 0.000 0.982 101 G CA 0.313 45.403 45.100 -0.018 0.000 0.641 101 G HN 0.269 nan 8.290 nan 0.000 0.527 102 L N 1.563 122.780 121.223 -0.010 0.000 2.109 102 L HA 0.366 4.706 4.340 0.001 0.000 0.207 102 L C 2.636 179.485 176.870 -0.035 0.000 1.086 102 L CA 3.147 57.982 54.840 -0.008 0.000 0.760 102 L CB -0.855 41.215 42.059 0.018 0.000 0.910 102 L HN 0.316 nan 8.230 nan 0.000 0.437 103 G N -0.945 107.820 108.800 -0.059 0.000 2.418 103 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 103 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 103 G C 1.616 176.489 174.900 -0.046 0.000 1.158 103 G CA 0.746 45.799 45.100 -0.079 0.000 0.771 103 G HN 0.606 nan 8.290 nan 0.000 0.545 104 A N 0.829 123.627 122.820 -0.036 0.000 1.908 104 A HA -0.043 4.278 4.320 0.001 0.000 0.218 104 A C 2.467 180.044 177.584 -0.011 0.000 1.181 104 A CA 1.655 53.685 52.037 -0.011 0.000 0.627 104 A CB -0.357 18.636 19.000 -0.011 0.000 0.818 104 A HN 0.370 nan 8.150 nan 0.000 0.445 105 R N -1.413 119.074 120.500 -0.022 0.000 2.066 105 R HA 0.026 4.367 4.340 0.001 0.000 0.232 105 R C 0.653 176.919 176.300 -0.056 0.000 1.131 105 R CA 0.345 56.426 56.100 -0.032 0.000 0.955 105 R CB -0.690 29.597 30.300 -0.021 0.000 0.851 105 R HN 0.384 nan 8.270 nan 0.000 0.432 109 R N 1.180 121.530 120.500 -0.250 0.000 2.075 109 R HA 0.038 4.378 4.340 0.001 0.000 0.232 109 R C 1.706 177.584 176.300 -0.704 0.000 1.126 109 R CA 2.014 57.815 56.100 -0.499 0.000 0.963 109 R CB -0.545 29.331 30.300 -0.706 0.000 0.858 109 R HN 0.195 nan 8.270 nan 0.000 0.435 110 T N 1.941 116.155 114.554 -0.566 0.000 2.812 110 T HA 0.011 4.362 4.350 0.001 0.000 0.264 110 T C 2.070 176.761 174.700 -0.015 0.000 1.042 110 T CA 0.775 62.701 62.100 -0.290 0.000 1.140 110 T CB -0.111 68.751 68.868 -0.009 0.000 0.870 110 T HN 0.104 nan 8.240 nan 0.000 0.445 111 L N 0.662 121.910 121.223 0.040 0.000 2.056 111 L HA -0.089 4.252 4.340 0.001 0.000 0.207 111 L C 2.466 179.376 176.870 0.067 0.000 1.078 111 L CA 1.307 56.264 54.840 0.195 0.000 0.749 111 L CB -0.500 41.714 42.059 0.258 0.000 0.901 111 L HN 0.198 nan 8.230 nan 0.000 0.433 112 D N -0.078 120.302 120.400 -0.033 0.000 2.117 112 D HA -0.169 4.472 4.640 0.001 0.000 0.197 112 D C 2.201 178.467 176.300 -0.058 0.000 0.987 112 D CA 1.338 55.284 54.000 -0.090 0.000 0.829 112 D CB 0.084 40.827 40.800 -0.096 0.000 0.961 112 D HN 0.274 nan 8.370 nan 0.000 0.460 113 A N 0.332 123.157 122.820 0.009 0.000 1.972 113 A HA -0.026 4.294 4.320 0.001 0.000 0.219 113 A C 2.253 179.933 177.584 0.160 0.000 1.169 113 A CA 1.968 54.091 52.037 0.144 0.000 0.635 113 A CB -0.840 18.368 19.000 0.346 0.000 0.810 113 A HN 0.281 nan 8.150 nan 0.000 0.446 114 A N -1.224 121.673 122.820 0.129 0.000 1.902 114 A HA -0.184 4.137 4.320 0.001 0.000 0.217 114 A C 2.021 179.673 177.584 0.113 0.000 1.181 114 A CA 1.809 53.941 52.037 0.158 0.000 0.623 114 A CB -0.897 18.252 19.000 0.248 0.000 0.818 114 A HN 0.811 nan 8.150 nan 0.000 0.443 115 H N -1.054 117.764 119.070 -0.420 0.000 2.326 115 H HA -0.122 4.435 4.556 0.001 0.000 0.301 115 H C 2.205 177.408 175.328 -0.208 0.000 1.081 115 H CA 1.400 57.020 56.048 -0.712 0.000 1.334 115 H CB 0.016 29.006 29.762 -1.287 0.000 1.385 115 H HN 0.622 nan 8.280 nan 0.000 0.504 116 E N -0.054 120.141 120.200 -0.008 0.000 2.097 116 E HA -0.250 4.100 4.350 0.001 0.000 0.196 116 E C 1.935 178.607 176.600 0.121 0.000 1.000 116 E CA 1.334 57.742 56.400 0.014 0.000 0.804 116 E CB -0.236 29.474 29.700 0.017 0.000 0.740 116 E HN 0.543 nan 8.360 nan 0.000 0.454 117 F N -0.574 119.401 119.950 0.041 0.000 2.269 117 F HA -0.059 4.469 4.527 0.001 0.000 0.301 117 F C 1.357 177.208 175.800 0.083 0.000 1.082 117 F CA 1.555 59.598 58.000 0.072 0.000 1.360 117 F CB 0.302 39.363 39.000 0.102 0.000 1.041 117 F HN 0.189 nan 8.300 nan 0.000 0.512 118 G N 0.450 109.451 108.800 0.335 0.000 2.175 118 G HA2 -0.186 3.775 3.960 0.001 0.000 0.182 118 G HA3 -0.186 3.775 3.960 0.001 0.000 0.182 118 G C 0.050 175.171 174.900 0.369 0.000 1.003 118 G CA -0.033 45.224 45.100 0.261 0.000 0.666 118 G HN 0.287 nan 8.290 nan 0.000 0.506 119 L N 0.218 121.708 121.223 0.445 0.000 2.439 119 L HA 0.476 4.817 4.340 0.001 0.000 0.269 119 L C 1.600 178.726 176.870 0.427 0.000 1.179 119 L CA -0.213 54.857 54.840 0.384 0.000 0.828 119 L CB 0.910 43.140 42.059 0.286 0.000 1.106 119 L HN 0.324 nan 8.230 nan 0.000 0.467 120 H N 2.157 121.375 119.070 0.247 0.000 2.439 120 H HA 0.193 4.750 4.556 0.001 0.000 0.299 120 H C 0.473 175.786 175.328 -0.025 0.000 1.033 120 H CA 0.411 56.568 56.048 0.181 0.000 1.348 120 H CB 0.558 30.452 29.762 0.219 0.000 1.449 120 H HN 0.481 nan 8.280 nan 0.000 0.544 121 R N 1.187 121.638 120.500 -0.081 0.000 2.476 121 R HA 0.308 4.649 4.340 0.001 0.000 0.305 121 R C -1.627 174.530 176.300 -0.238 0.000 0.965 121 R CA -0.745 55.199 56.100 -0.260 0.000 0.867 121 R CB 0.691 30.930 30.300 -0.102 0.000 1.176 121 R HN 0.133 nan 8.270 nan 0.000 0.447 122 I N 4.851 125.213 120.570 -0.347 0.000 2.339 122 I HA 0.284 4.455 4.170 0.001 0.000 0.290 122 I C 0.179 176.265 176.117 -0.051 0.000 0.994 122 I CA -0.488 60.702 61.300 -0.183 0.000 1.191 122 I CB 1.234 39.135 38.000 -0.165 0.000 1.343 122 I HN 0.737 nan 8.210 nan 0.000 0.458 123 E N 7.100 127.299 120.200 -0.002 0.000 2.336 123 E HA 0.827 5.178 4.350 0.001 0.000 0.267 123 E C -1.602 174.976 176.600 -0.036 0.000 0.906 123 E CA -0.898 55.508 56.400 0.009 0.000 0.781 123 E CB 2.879 32.560 29.700 -0.032 0.000 1.261 123 E HN 0.377 nan 8.360 nan 0.000 0.436 124 L N -1.554 119.605 121.223 -0.107 0.000 2.518 124 L HA 0.697 5.038 4.340 0.001 0.000 0.257 124 L C -1.178 175.601 176.870 -0.152 0.000 0.980 124 L CA -0.665 54.047 54.840 -0.214 0.000 0.837 124 L CB 2.024 43.754 42.059 -0.548 0.000 1.410 124 L HN 0.458 nan 8.230 nan 0.000 0.410 125 S N 0.519 116.160 115.700 -0.098 0.000 2.500 125 S HA 0.890 5.361 4.470 0.001 0.000 0.301 125 S C -1.143 173.459 174.600 0.004 0.000 1.092 125 S CA -0.594 57.595 58.200 -0.018 0.000 1.030 125 S CB 1.990 65.212 63.200 0.037 0.000 1.031 125 S HN 0.823 nan 8.310 nan 0.000 0.483 126 V N 4.150 124.101 119.914 0.063 0.000 2.841 126 V HA 0.458 4.579 4.120 0.001 0.000 0.310 126 V C -0.897 175.309 176.094 0.187 0.000 1.090 126 V CA -0.768 61.593 62.300 0.101 0.000 0.930 126 V CB 1.639 33.572 31.823 0.184 0.000 1.014 126 V HN 1.061 nan 8.190 nan 0.000 0.425 127 H N 4.516 123.642 119.070 0.094 0.000 2.928 127 H HA 0.195 4.752 4.556 0.001 0.000 0.338 127 H C 1.323 176.696 175.328 0.075 0.000 1.047 127 H CA 0.135 56.229 56.048 0.077 0.000 1.435 127 H CB 1.450 31.252 29.762 0.067 0.000 1.428 127 H HN 0.894 nan 8.280 nan 0.000 0.590 128 A N 3.104 126.034 122.820 0.184 0.000 2.070 128 A HA -0.200 4.120 4.320 0.001 0.000 0.220 128 A C 1.672 179.315 177.584 0.098 0.000 1.159 128 A CA 1.636 53.744 52.037 0.118 0.000 0.656 128 A CB -0.195 18.850 19.000 0.075 0.000 0.800 128 A HN 0.873 nan 8.150 nan 0.000 0.453 129 D N -1.251 119.215 120.400 0.110 0.000 2.339 129 D HA -0.029 4.612 4.640 0.001 0.000 0.217 129 D C 0.329 176.690 176.300 0.101 0.000 1.050 129 D CA -0.137 53.913 54.000 0.083 0.000 0.856 129 D CB -0.671 40.163 40.800 0.056 0.000 0.922 129 D HN 0.178 nan 8.370 nan 0.000 0.518 130 N N 0.895 119.672 118.700 0.130 0.000 3.050 130 N HA 0.208 4.948 4.740 0.001 0.000 0.289 130 N C 0.880 176.410 175.510 0.033 0.000 1.209 130 N CA 0.069 53.187 53.050 0.113 0.000 1.154 130 N CB 0.479 39.032 38.487 0.110 0.000 1.444 130 N HN 0.170 nan 8.380 nan 0.000 0.529 131 A N 2.693 125.529 122.820 0.026 0.000 1.969 131 A HA -0.134 4.187 4.320 0.001 0.000 0.218 131 A C 2.209 179.755 177.584 -0.063 0.000 1.169 131 A CA 0.989 53.022 52.037 -0.006 0.000 0.635 131 A CB -0.257 18.746 19.000 0.004 0.000 0.810 131 A HN 0.645 nan 8.150 nan 0.000 0.445 132 R N -0.185 120.263 120.500 -0.088 0.000 2.073 132 R HA -0.074 4.267 4.340 0.001 0.000 0.234 132 R C 2.229 178.362 176.300 -0.278 0.000 1.134 132 R CA 1.588 57.596 56.100 -0.152 0.000 0.952 132 R CB -0.444 29.764 30.300 -0.152 0.000 0.850 132 R HN 0.380 nan 8.270 nan 0.000 0.433 133 A N 1.130 123.740 122.820 -0.350 0.000 1.873 133 A HA -0.110 4.211 4.320 0.001 0.000 0.215 133 A C 2.190 179.295 177.584 -0.798 0.000 1.186 133 A CA 1.504 53.129 52.037 -0.686 0.000 0.616 133 A CB -0.571 18.123 19.000 -0.510 0.000 0.823 133 A HN 0.372 nan 8.150 nan 0.000 0.442 134 I N 0.069 120.455 120.570 -0.307 0.000 2.118 134 I HA -0.364 3.806 4.170 0.001 0.000 0.241 134 I C 2.983 179.035 176.117 -0.108 0.000 1.070 134 I CA 1.416 62.657 61.300 -0.099 0.000 1.327 134 I CB -0.387 37.653 38.000 0.066 0.000 1.034 134 I HN 0.359 nan 8.210 nan 0.000 0.405 135 A N 0.363 123.116 122.820 -0.113 0.000 1.940 135 A HA -0.231 4.090 4.320 0.001 0.000 0.219 135 A C 2.256 179.778 177.584 -0.104 0.000 1.176 135 A CA 1.855 53.849 52.037 -0.072 0.000 0.631 135 A CB -0.824 18.136 19.000 -0.067 0.000 0.814 135 A HN 0.428 nan 8.150 nan 0.000 0.446 136 L N -1.494 119.590 121.223 -0.232 0.000 2.027 136 L HA -0.104 4.236 4.340 0.001 0.000 0.206 136 L C 2.291 179.099 176.870 -0.103 0.000 1.074 136 L CA 1.885 56.597 54.840 -0.214 0.000 0.745 136 L CB -0.861 40.998 42.059 -0.334 0.000 0.898 136 L HN 0.438 nan 8.230 nan 0.000 0.433 137 Y N 0.691 120.930 120.300 -0.101 0.000 2.181 137 Y HA -0.203 4.348 4.550 0.001 0.000 0.288 137 Y C 2.575 178.498 175.900 0.039 0.000 1.146 137 Y CA 1.388 59.416 58.100 -0.120 0.000 1.164 137 Y CB -1.087 37.161 38.460 -0.353 0.000 0.982 137 Y HN 0.367 nan 8.280 nan 0.000 0.515 138 E N 0.235 120.522 120.200 0.146 0.000 2.058 138 E HA -0.250 4.101 4.350 0.001 0.000 0.194 138 E C 2.249 178.912 176.600 0.106 0.000 0.997 138 E CA 1.460 57.930 56.400 0.117 0.000 0.801 138 E CB -0.193 29.568 29.700 0.103 0.000 0.746 138 E HN 0.354 nan 8.360 nan 0.000 0.450 139 K N 0.826 121.272 120.400 0.077 0.000 2.026 139 K HA -0.172 4.149 4.320 0.001 0.000 0.208 139 K C 2.020 178.669 176.600 0.083 0.000 1.048 139 K CA 1.127 57.448 56.287 0.058 0.000 0.929 139 K CB 0.002 32.518 32.500 0.026 0.000 0.713 139 K HN 0.063 nan 8.250 nan 0.000 0.439 140 I N 0.272 120.924 120.570 0.138 0.000 2.614 140 I HA -0.102 4.069 4.170 0.001 0.000 0.258 140 I C 1.562 177.750 176.117 0.117 0.000 1.189 140 I CA 1.710 63.106 61.300 0.160 0.000 1.462 140 I CB -0.834 37.339 38.000 0.288 0.000 1.092 140 I HN 0.621 nan 8.210 nan 0.000 0.442 141 G N -0.141 108.733 108.800 0.123 0.000 2.148 141 G HA2 -0.206 3.755 3.960 0.001 0.000 0.157 141 G HA3 -0.206 3.755 3.960 0.001 0.000 0.157 141 G C 0.083 174.947 174.900 -0.061 0.000 1.012 141 G CA -0.676 44.433 45.100 0.015 0.000 0.677 141 G HN 0.118 nan 8.290 nan 0.000 0.506 142 F N 1.661 121.570 119.950 -0.068 0.000 2.518 142 F HA 0.553 5.081 4.527 0.001 0.000 0.359 142 F C 1.054 176.769 175.800 -0.142 0.000 1.118 142 F CA 0.610 58.531 58.000 -0.133 0.000 1.287 142 F CB 1.103 40.002 39.000 -0.168 0.000 1.132 142 F HN 0.323 nan 8.300 nan 0.000 0.587 143 A N 3.800 126.623 122.820 0.005 0.000 2.306 143 A HA 0.360 4.681 4.320 0.001 0.000 0.314 143 A C -0.403 177.160 177.584 -0.034 0.000 1.164 143 A CA -0.676 51.356 52.037 -0.008 0.000 0.822 143 A CB 0.193 19.183 19.000 -0.016 0.000 1.130 143 A HN 0.729 nan 8.150 nan 0.000 0.496 144 H N 0.987 120.095 119.070 0.064 0.000 2.848 144 H HA 0.109 4.665 4.556 0.001 0.000 0.341 144 H C 0.216 175.564 175.328 0.033 0.000 1.060 144 H CA 0.686 56.765 56.048 0.051 0.000 1.444 144 H CB 1.165 30.953 29.762 0.044 0.000 1.446 144 H HN 0.828 nan 8.280 nan 0.000 0.583 145 E N 1.279 121.561 120.200 0.138 0.000 2.572 145 E HA 0.242 4.592 4.350 0.001 0.000 0.220 145 E C 0.577 177.221 176.600 0.073 0.000 0.945 145 E CA -0.082 56.366 56.400 0.079 0.000 1.070 145 E CB 1.439 31.166 29.700 0.044 0.000 1.090 145 E HN 0.888 nan 8.360 nan 0.000 0.506 146 G N 1.425 110.281 108.800 0.094 0.000 2.368 146 G HA2 0.078 4.039 3.960 0.001 0.000 0.302 146 G HA3 0.078 4.039 3.960 0.001 0.000 0.302 146 G C -1.741 173.201 174.900 0.070 0.000 1.329 146 G CA -1.040 44.100 45.100 0.067 0.000 0.935 146 G HN 0.008 nan 8.290 nan 0.000 0.590 147 R N -0.127 120.400 120.500 0.045 0.000 2.480 147 R HA 0.719 5.060 4.340 0.001 0.000 0.306 147 R C -0.234 176.084 176.300 0.030 0.000 0.958 147 R CA -0.161 55.964 56.100 0.043 0.000 0.861 147 R CB 1.512 31.827 30.300 0.025 0.000 1.171 147 R HN 1.320 nan 8.270 nan 0.000 0.445 148 A N 5.604 128.445 122.820 0.034 0.000 2.260 148 A HA 0.410 4.731 4.320 0.001 0.000 0.312 148 A C -0.362 177.226 177.584 0.006 0.000 1.321 148 A CA -0.833 51.215 52.037 0.019 0.000 0.928 148 A CB 0.445 19.461 19.000 0.028 0.000 1.158 148 A HN 0.670 nan 8.150 nan 0.000 0.542 149 R N 2.601 123.093 120.500 -0.014 0.000 2.389 149 R HA 0.199 4.540 4.340 0.001 0.000 0.295 149 R C -0.811 175.450 176.300 -0.065 0.000 1.075 149 R CA -0.199 55.882 56.100 -0.030 0.000 1.005 149 R CB 0.150 30.426 30.300 -0.041 0.000 0.987 149 R HN 0.754 nan 8.270 nan 0.000 0.452 150 D N 1.155 121.519 120.400 -0.059 0.000 2.751 150 D HA -0.197 4.444 4.640 0.001 0.000 0.233 150 D C 0.705 176.964 176.300 -0.068 0.000 1.149 150 D CA 1.431 55.364 54.000 -0.113 0.000 0.682 150 D CB -0.910 39.641 40.800 -0.416 0.000 1.068 150 D HN 0.741 nan 8.370 nan 0.000 0.429 151 A N -0.931 121.884 122.820 -0.009 0.000 2.169 151 A HA 0.298 4.618 4.320 0.001 0.000 0.212 151 A C 0.944 178.553 177.584 0.042 0.000 1.153 151 A CA 0.526 52.570 52.037 0.011 0.000 0.756 151 A CB 0.847 19.863 19.000 0.025 0.000 0.813 151 A HN 0.163 nan 8.150 nan 0.000 0.471 152 V N -0.315 119.626 119.914 0.044 0.000 2.656 152 V HA 0.596 4.717 4.120 0.001 0.000 0.307 152 V C -0.474 175.663 176.094 0.072 0.000 1.051 152 V CA -0.429 61.873 62.300 0.004 0.000 0.893 152 V CB 1.815 33.522 31.823 -0.193 0.000 0.999 152 V HN 0.185 nan 8.190 nan 0.000 0.426 153 S N 3.585 119.318 115.700 0.056 0.000 2.594 153 S HA 0.671 5.142 4.470 0.001 0.000 0.296 153 S C 0.205 174.776 174.600 -0.048 0.000 1.124 153 S CA -0.489 57.719 58.200 0.014 0.000 1.011 153 S CB 1.363 64.583 63.200 0.032 0.000 1.016 153 S HN 0.578 nan 8.310 nan 0.000 0.485 154 I N 2.258 122.780 120.570 -0.080 0.000 3.300 154 I HA 0.240 4.411 4.170 0.001 0.000 0.279 154 I C -0.439 175.619 176.117 -0.098 0.000 1.172 154 I CA 0.113 61.371 61.300 -0.070 0.000 1.431 154 I CB 0.382 38.349 38.000 -0.056 0.000 1.240 154 I HN 0.699 nan 8.210 nan 0.000 0.453 155 D N -0.142 120.161 120.400 -0.161 0.000 2.752 155 D HA 0.339 4.980 4.640 0.001 0.000 0.242 155 D C 0.456 176.518 176.300 -0.396 0.000 1.295 155 D CA -0.084 53.789 54.000 -0.212 0.000 0.846 155 D CB 0.476 41.182 40.800 -0.158 0.000 1.454 155 D HN 0.243 nan 8.370 nan 0.000 0.535 156 G N 0.968 109.548 108.800 -0.367 0.000 2.184 156 G HA2 -0.278 3.683 3.960 0.001 0.000 0.264 156 G HA3 -0.278 3.683 3.960 0.001 0.000 0.264 156 G C -0.230 174.343 174.900 -0.545 0.000 0.975 156 G CA 0.206 45.036 45.100 -0.449 0.000 0.642 156 G HN 0.677 nan 8.290 nan 0.000 0.536 157 H N -0.609 118.291 119.070 -0.284 0.000 2.481 157 H HA 0.478 5.035 4.556 0.001 0.000 0.333 157 H C -0.145 175.013 175.328 -0.283 0.000 1.066 157 H CA -1.084 54.802 56.048 -0.270 0.000 1.209 157 H CB 0.511 30.187 29.762 -0.142 0.000 1.445 157 H HN 0.305 nan 8.280 nan 0.000 0.488 158 Y N 2.901 123.248 120.300 0.078 0.000 2.335 158 Y HA 0.139 4.690 4.550 0.001 0.000 0.331 158 Y C 0.543 176.430 175.900 -0.021 0.000 1.094 158 Y CA -0.416 57.689 58.100 0.009 0.000 1.253 158 Y CB 0.777 39.240 38.460 0.005 0.000 1.203 158 Y HN 0.339 nan 8.280 nan 0.000 0.508 159 I N 3.257 123.892 120.570 0.109 0.000 2.474 159 I HA 0.216 4.387 4.170 0.001 0.000 0.294 159 I C -0.390 175.729 176.117 0.004 0.000 1.005 159 I CA -1.404 59.892 61.300 -0.006 0.000 1.113 159 I CB 1.266 39.156 38.000 -0.183 0.000 1.289 159 I HN 0.557 nan 8.210 nan 0.000 0.436 160 D N 2.962 123.372 120.400 0.016 0.000 2.382 160 D HA 0.260 4.901 4.640 0.001 0.000 0.240 160 D C 0.036 176.368 176.300 0.053 0.000 1.146 160 D CA 0.386 54.402 54.000 0.027 0.000 0.897 160 D CB 0.935 41.753 40.800 0.030 0.000 1.197 160 D HN 0.389 nan 8.370 nan 0.000 0.432 161 S N 0.368 116.109 115.700 0.069 0.000 2.536 161 S HA 0.636 5.107 4.470 0.001 0.000 0.298 161 S C -0.884 173.777 174.600 0.102 0.000 1.083 161 S CA -0.806 57.465 58.200 0.117 0.000 0.995 161 S CB 0.498 63.770 63.200 0.120 0.000 1.058 161 S HN 0.248 nan 8.310 nan 0.000 0.488 162 L N 4.129 125.425 121.223 0.122 0.000 2.307 162 L HA 0.565 4.906 4.340 0.001 0.000 0.284 162 L C 0.231 177.159 176.870 0.096 0.000 1.023 162 L CA -0.963 53.955 54.840 0.129 0.000 0.810 162 L CB 1.392 43.571 42.059 0.198 0.000 1.231 162 L HN 0.581 nan 8.230 nan 0.000 0.423 166 I N 0.978 121.206 120.570 -0.570 0.000 2.569 166 I HA 0.723 4.894 4.170 0.001 0.000 0.296 166 I C -1.392 174.283 176.117 -0.736 0.000 1.028 166 I CA -1.249 59.566 61.300 -0.809 0.000 1.082 166 I CB 1.570 38.752 38.000 -1.363 0.000 1.264 166 I HN 0.586 nan 8.210 nan 0.000 0.429 167 I N 6.903 127.091 120.570 -0.636 0.000 2.406 167 I HA 0.316 4.487 4.170 0.001 0.000 0.290 167 I C -0.850 174.891 176.117 -0.626 0.000 0.999 167 I CA -0.235 60.661 61.300 -0.674 0.000 1.124 167 I CB 1.382 39.085 38.000 -0.494 0.000 1.289 167 I HN 0.322 nan 8.210 nan 0.000 0.441 168 F N 4.269 123.937 119.950 -0.470 0.000 2.456 168 F HA 0.466 4.994 4.527 0.001 0.000 0.358 168 F C 1.213 176.843 175.800 -0.283 0.000 1.095 168 F CA -0.081 57.648 58.000 -0.451 0.000 1.216 168 F CB 0.783 39.264 39.000 -0.865 0.000 1.125 168 F HN 0.468 nan 8.300 nan 0.000 0.549 169 G N 0.000 108.841 108.800 0.069 0.000 5.446 169 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 169 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 169 G CA 0.000 45.156 45.100 0.094 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925