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 3hx2_1_L DATA FIRST_RESID 2 DATA SEQUENCE SSQIRQNYST DVEAAVNSLV NLYLQASYTY LSLGFYFDRD DVALEGVSHF DATA SEQUENCE FRELAEEKRE GYERLLKMQN QRGGRALFQD IKKPAEDEWG KTPDAMKAAM DATA SEQUENCE ALEKKLNQAL LDLHALGSAR TDPHLCDFLE THFLDEEVKL IKKMGDHLTN DATA SEQUENCE LHRLGGP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.001 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 S N 2.326 118.028 115.700 0.003 0.000 2.687 3 S HA 0.405 4.874 4.470 -0.002 0.000 0.283 3 S C 1.234 175.828 174.600 -0.009 0.000 1.170 3 S CA 0.154 58.350 58.200 -0.005 0.000 1.008 3 S CB 1.336 64.530 63.200 -0.010 0.000 1.026 3 S HN 0.921 nan 8.310 nan 0.000 0.541 4 Q N 1.017 120.808 119.800 -0.015 0.000 2.224 4 Q HA -0.063 4.276 4.340 -0.002 0.000 0.203 4 Q C 1.625 177.610 176.000 -0.025 0.000 0.970 4 Q CA 1.659 57.452 55.803 -0.017 0.000 0.865 4 Q CB -0.770 27.958 28.738 -0.017 0.000 0.922 4 Q HN 0.930 nan 8.270 nan 0.000 0.445 5 I N -2.360 118.189 120.570 -0.035 0.000 3.783 5 I HA 0.234 4.403 4.170 -0.002 0.000 0.310 5 I C 0.966 177.048 176.117 -0.058 0.000 1.274 5 I CA -0.682 60.587 61.300 -0.050 0.000 1.294 5 I CB 0.085 38.045 38.000 -0.066 0.000 1.051 5 I HN -0.075 nan 8.210 nan 0.000 0.435 6 R N 2.951 123.427 120.500 -0.040 0.000 2.538 6 R HA 0.104 4.443 4.340 -0.002 0.000 0.282 6 R C -0.394 175.902 176.300 -0.007 0.000 1.009 6 R CA 0.600 56.688 56.100 -0.020 0.000 1.063 6 R CB 0.310 30.625 30.300 0.026 0.000 0.945 6 R HN 0.549 nan 8.270 nan 0.000 0.414 7 Q N 3.744 123.544 119.800 0.000 0.000 2.443 7 Q HA 0.040 4.379 4.340 -0.002 0.000 0.241 7 Q C -1.214 174.804 176.000 0.030 0.000 0.880 7 Q CA -0.451 55.355 55.803 0.006 0.000 0.974 7 Q CB 0.874 29.599 28.738 -0.022 0.000 1.482 7 Q HN 0.825 nan 8.270 nan 0.000 0.448 8 N N 2.365 121.095 118.700 0.049 0.000 2.776 8 N HA -0.243 4.496 4.740 -0.002 0.000 0.250 8 N C -2.202 173.389 175.510 0.135 0.000 1.112 8 N CA 0.998 54.086 53.050 0.062 0.000 0.733 8 N CB -1.114 37.399 38.487 0.043 0.000 1.097 8 N HN 0.588 nan 8.380 nan 0.000 0.558 9 Y N 1.131 121.409 120.300 -0.037 0.000 2.575 9 Y HA 0.464 5.013 4.550 -0.001 0.000 0.326 9 Y C 0.003 175.881 175.900 -0.036 0.000 0.979 9 Y CA -0.899 57.177 58.100 -0.040 0.000 1.286 9 Y CB 0.221 38.649 38.460 -0.054 0.000 1.093 9 Y HN 0.229 nan 8.280 nan 0.000 0.501 10 S N 1.423 116.982 115.700 -0.236 0.000 2.549 10 S HA 0.005 4.474 4.470 -0.002 0.000 0.286 10 S C 1.340 175.725 174.600 -0.358 0.000 1.314 10 S CA 0.078 58.138 58.200 -0.234 0.000 1.062 10 S CB 0.960 64.061 63.200 -0.166 0.000 0.865 10 S HN 0.783 nan 8.310 nan 0.000 0.498 11 T N -0.891 113.532 114.554 -0.218 0.000 2.977 11 T HA -0.124 4.225 4.350 -0.002 0.000 0.271 11 T C 0.734 175.320 174.700 -0.190 0.000 1.105 11 T CA 1.330 63.313 62.100 -0.195 0.000 1.116 11 T CB -0.459 68.345 68.868 -0.107 0.000 0.878 11 T HN 0.589 nan 8.240 nan 0.000 0.509 12 D N 0.893 121.185 120.400 -0.181 0.000 2.137 12 D HA 0.042 4.681 4.640 -0.002 0.000 0.202 12 D C 2.244 178.444 176.300 -0.166 0.000 0.970 12 D CA 0.487 54.404 54.000 -0.139 0.000 0.837 12 D CB -0.345 40.394 40.800 -0.102 0.000 0.981 12 D HN 0.281 nan 8.370 nan 0.000 0.475 13 V N 0.851 120.617 119.914 -0.247 0.000 2.453 13 V HA -0.173 3.947 4.120 -0.002 0.000 0.247 13 V C 2.352 178.280 176.094 -0.278 0.000 1.048 13 V CA 1.527 63.681 62.300 -0.243 0.000 1.049 13 V CB -0.342 31.317 31.823 -0.273 0.000 0.672 13 V HN 0.243 nan 8.190 nan 0.000 0.457 14 E N 0.658 120.576 120.200 -0.471 0.000 2.049 14 E HA -0.271 4.078 4.350 -0.002 0.000 0.198 14 E C 2.150 178.680 176.600 -0.117 0.000 1.007 14 E CA 1.744 57.972 56.400 -0.286 0.000 0.809 14 E CB -0.238 29.293 29.700 -0.281 0.000 0.749 14 E HN 0.558 nan 8.360 nan 0.000 0.450 15 A N 0.638 123.385 122.820 -0.123 0.000 2.066 15 A HA 0.082 4.401 4.320 -0.002 0.000 0.218 15 A C 2.253 179.803 177.584 -0.058 0.000 1.157 15 A CA 1.327 53.317 52.037 -0.079 0.000 0.670 15 A CB -0.409 18.548 19.000 -0.072 0.000 0.804 15 A HN 0.415 nan 8.150 nan 0.000 0.453 16 A N -0.585 122.197 122.820 -0.063 0.000 1.929 16 A HA 0.081 4.400 4.320 -0.002 0.000 0.216 16 A C 2.161 179.737 177.584 -0.015 0.000 1.176 16 A CA 1.554 53.571 52.037 -0.034 0.000 0.628 16 A CB -0.656 18.320 19.000 -0.039 0.000 0.816 16 A HN 0.304 nan 8.150 nan 0.000 0.444 17 V N 0.897 120.799 119.914 -0.019 0.000 2.307 17 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 17 V C 2.247 178.340 176.094 -0.001 0.000 1.045 17 V CA 2.014 64.314 62.300 0.001 0.000 1.024 17 V CB -0.857 30.985 31.823 0.031 0.000 0.651 17 V HN 0.533 nan 8.190 nan 0.000 0.449 18 N N -0.233 118.451 118.700 -0.028 0.000 2.223 18 N HA -0.139 4.600 4.740 -0.002 0.000 0.185 18 N C 2.108 177.610 175.510 -0.013 0.000 1.016 18 N CA 1.676 54.693 53.050 -0.055 0.000 0.863 18 N CB -0.281 38.146 38.487 -0.100 0.000 0.983 18 N HN 0.380 nan 8.380 nan 0.000 0.429 19 S N 0.395 116.095 115.700 0.002 0.000 2.371 19 S HA 0.015 4.484 4.470 -0.002 0.000 0.224 19 S C 1.791 176.430 174.600 0.065 0.000 1.029 19 S CA 0.291 58.507 58.200 0.026 0.000 0.978 19 S CB -0.172 63.038 63.200 0.016 0.000 0.833 19 S HN 0.182 nan 8.310 nan 0.000 0.466 20 L N 1.576 122.842 121.223 0.071 0.000 2.141 20 L HA 0.042 4.382 4.340 -0.002 0.000 0.209 20 L C 2.128 179.120 176.870 0.204 0.000 1.094 20 L CA 1.350 56.269 54.840 0.132 0.000 0.763 20 L CB -0.590 41.514 42.059 0.074 0.000 0.908 20 L HN 0.154 nan 8.230 nan 0.000 0.437 21 V N 0.103 120.098 119.914 0.136 0.000 2.295 21 V HA -0.296 3.823 4.120 -0.002 0.000 0.246 21 V C 2.482 178.681 176.094 0.175 0.000 1.049 21 V CA 2.058 64.462 62.300 0.173 0.000 1.024 21 V CB -0.841 31.059 31.823 0.128 0.000 0.648 21 V HN 0.631 nan 8.190 nan 0.000 0.447 22 N N 0.046 118.823 118.700 0.128 0.000 2.309 22 N HA -0.150 4.589 4.740 -0.002 0.000 0.182 22 N C 1.817 177.399 175.510 0.119 0.000 1.018 22 N CA 1.238 54.350 53.050 0.104 0.000 0.876 22 N CB -0.030 38.508 38.487 0.086 0.000 0.972 22 N HN 0.414 nan 8.380 nan 0.000 0.434 23 L N 0.113 121.426 121.223 0.151 0.000 2.141 23 L HA -0.058 4.281 4.340 -0.002 0.000 0.209 23 L C 1.703 178.661 176.870 0.147 0.000 1.094 23 L CA 1.293 56.212 54.840 0.132 0.000 0.763 23 L CB -0.522 41.613 42.059 0.128 0.000 0.908 23 L HN 0.110 nan 8.230 nan 0.000 0.437 24 Y N -1.259 119.122 120.300 0.136 0.000 2.337 24 Y HA -0.069 4.480 4.550 -0.002 0.000 0.293 24 Y C 2.239 178.282 175.900 0.239 0.000 1.123 24 Y CA 1.170 59.403 58.100 0.222 0.000 1.201 24 Y CB -0.081 38.560 38.460 0.302 0.000 1.011 24 Y HN 0.072 nan 8.280 nan 0.000 0.545 25 L N -0.398 120.951 121.223 0.209 0.000 2.131 25 L HA -0.247 4.092 4.340 -0.002 0.000 0.210 25 L C 2.433 179.378 176.870 0.125 0.000 1.092 25 L CA 1.301 56.139 54.840 -0.003 0.000 0.759 25 L CB -0.353 41.578 42.059 -0.214 0.000 0.903 25 L HN 0.218 nan 8.230 nan 0.000 0.435 26 Q N 0.229 120.113 119.800 0.139 0.000 1.967 26 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 26 Q C 2.272 178.369 176.000 0.162 0.000 0.985 26 Q CA 2.285 58.180 55.803 0.153 0.000 0.839 26 Q CB -0.386 28.410 28.738 0.096 0.000 0.906 26 Q HN 0.395 nan 8.270 nan 0.000 0.423 27 A N -0.202 122.683 122.820 0.109 0.000 1.948 27 A HA -0.252 4.067 4.320 -0.002 0.000 0.220 27 A C 2.335 180.080 177.584 0.269 0.000 1.177 27 A CA 2.177 54.273 52.037 0.098 0.000 0.636 27 A CB -1.329 17.692 19.000 0.036 0.000 0.815 27 A HN 0.507 nan 8.150 nan 0.000 0.449 28 S N -2.086 113.810 115.700 0.326 0.000 2.356 28 S HA -0.185 4.284 4.470 -0.002 0.000 0.223 28 S C 1.962 176.779 174.600 0.362 0.000 1.032 28 S CA 1.544 59.966 58.200 0.370 0.000 1.005 28 S CB -0.521 62.922 63.200 0.406 0.000 0.867 28 S HN 0.606 nan 8.310 nan 0.000 0.449 29 Y N 2.535 122.926 120.300 0.152 0.000 2.145 29 Y HA -0.072 4.477 4.550 -0.002 0.000 0.286 29 Y C 2.706 178.658 175.900 0.088 0.000 1.145 29 Y CA 1.796 59.966 58.100 0.116 0.000 1.148 29 Y CB -1.298 37.212 38.460 0.083 0.000 0.981 29 Y HN 0.293 nan 8.280 nan 0.000 0.507 30 T N -0.175 114.455 114.554 0.128 0.000 2.684 30 T HA -0.251 4.098 4.350 -0.002 0.000 0.267 30 T C 1.668 176.198 174.700 -0.283 0.000 1.036 30 T CA 2.027 64.050 62.100 -0.129 0.000 1.148 30 T CB -0.697 68.006 68.868 -0.275 0.000 0.863 30 T HN 0.325 nan 8.240 nan 0.000 0.436 31 Y N 0.741 120.991 120.300 -0.084 0.000 2.352 31 Y HA 0.073 4.622 4.550 -0.001 0.000 0.292 31 Y C 2.087 177.990 175.900 0.005 0.000 1.136 31 Y CA 0.065 58.099 58.100 -0.111 0.000 1.227 31 Y CB -0.560 37.907 38.460 0.011 0.000 0.991 31 Y HN 0.124 nan 8.280 nan 0.000 0.545 32 L N -1.090 120.298 121.223 0.275 0.000 2.056 32 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 32 L C 2.505 179.592 176.870 0.360 0.000 1.078 32 L CA 2.015 57.063 54.840 0.347 0.000 0.749 32 L CB -1.057 41.254 42.059 0.420 0.000 0.901 32 L HN 0.117 nan 8.230 nan 0.000 0.433 33 S N -0.860 114.979 115.700 0.231 0.000 2.355 33 S HA -0.144 4.325 4.470 -0.002 0.000 0.222 33 S C 2.064 176.764 174.600 0.167 0.000 1.031 33 S CA 1.530 59.874 58.200 0.241 0.000 0.993 33 S CB -0.450 62.890 63.200 0.232 0.000 0.859 33 S HN 0.490 nan 8.310 nan 0.000 0.453 34 L N 0.852 121.915 121.223 -0.267 0.000 2.042 34 L HA -0.072 4.267 4.340 -0.002 0.000 0.210 34 L C 2.700 179.663 176.870 0.155 0.000 1.076 34 L CA 1.369 55.882 54.840 -0.545 0.000 0.749 34 L CB -0.888 40.412 42.059 -1.264 0.000 0.893 34 L HN 0.500 nan 8.230 nan 0.000 0.432 35 G N -0.837 108.087 108.800 0.208 0.000 2.404 35 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.215 35 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.215 35 G C 1.292 176.279 174.900 0.144 0.000 1.174 35 G CA 0.437 45.674 45.100 0.228 0.000 0.780 35 G HN 0.283 nan 8.290 nan 0.000 0.537 36 F N -0.742 119.368 119.950 0.266 0.000 2.748 36 F HA 0.164 4.690 4.527 -0.002 0.000 0.299 36 F C 2.059 178.006 175.800 0.245 0.000 1.154 36 F CA 0.091 58.227 58.000 0.227 0.000 1.446 36 F CB 0.016 39.125 39.000 0.182 0.000 1.112 36 F HN 0.218 nan 8.300 nan 0.000 0.584 37 Y N -0.268 120.215 120.300 0.304 0.000 2.176 37 Y HA -0.131 4.418 4.550 -0.002 0.000 0.291 37 Y C 1.550 177.479 175.900 0.047 0.000 1.122 37 Y CA 1.303 59.503 58.100 0.167 0.000 1.128 37 Y CB -0.871 37.694 38.460 0.175 0.000 1.005 37 Y HN -0.011 nan 8.280 nan 0.000 0.509 38 F N 0.396 120.371 119.950 0.043 0.000 2.805 38 F HA 0.026 4.552 4.527 -0.001 0.000 0.301 38 F C 1.499 177.284 175.800 -0.025 0.000 1.196 38 F CA 1.094 59.059 58.000 -0.059 0.000 1.439 38 F CB -0.197 38.874 39.000 0.119 0.000 1.117 38 F HN 0.167 nan 8.300 nan 0.000 0.581 39 D N -0.386 120.093 120.400 0.132 0.000 2.379 39 D HA 0.051 4.691 4.640 -0.002 0.000 0.208 39 D C 0.748 177.097 176.300 0.083 0.000 1.065 39 D CA 0.070 54.139 54.000 0.114 0.000 0.848 39 D CB 0.307 41.189 40.800 0.136 0.000 0.949 39 D HN 0.006 nan 8.370 nan 0.000 0.509 40 R N 1.082 121.590 120.500 0.014 0.000 2.623 40 R HA 0.048 4.387 4.340 -0.002 0.000 0.271 40 R C 1.311 177.595 176.300 -0.026 0.000 1.043 40 R CA 0.473 56.567 56.100 -0.010 0.000 1.083 40 R CB 0.565 30.813 30.300 -0.087 0.000 0.974 40 R HN 0.293 nan 8.270 nan 0.000 0.436 41 D N 2.151 122.552 120.400 0.000 0.000 2.263 41 D HA -0.191 4.449 4.640 -0.002 0.000 0.208 41 D C 0.417 176.706 176.300 -0.020 0.000 0.971 41 D CA 1.202 55.202 54.000 -0.000 0.000 0.867 41 D CB 0.009 40.816 40.800 0.012 0.000 0.929 41 D HN 0.617 nan 8.370 nan 0.000 0.492 42 D N 0.457 120.833 120.400 -0.040 0.000 2.349 42 D HA -0.045 4.595 4.640 -0.002 0.000 0.215 42 D C 1.836 178.084 176.300 -0.088 0.000 1.016 42 D CA 0.013 53.984 54.000 -0.048 0.000 0.870 42 D CB 0.209 40.987 40.800 -0.037 0.000 0.917 42 D HN 0.276 nan 8.370 nan 0.000 0.524 43 V N 0.208 120.039 119.914 -0.138 0.000 2.911 43 V HA 0.332 4.451 4.120 -0.002 0.000 0.237 43 V C 1.297 177.355 176.094 -0.061 0.000 1.156 43 V CA 0.300 62.481 62.300 -0.199 0.000 1.180 43 V CB -0.675 30.840 31.823 -0.512 0.000 0.932 43 V HN 0.323 nan 8.190 nan 0.000 0.483 44 A N 0.935 123.737 122.820 -0.030 0.000 2.511 44 A HA -0.219 4.100 4.320 -0.002 0.000 0.297 44 A C 0.102 177.727 177.584 0.069 0.000 1.476 44 A CA 0.920 52.973 52.037 0.026 0.000 0.757 44 A CB -1.940 17.069 19.000 0.015 0.000 1.072 44 A HN 0.479 nan 8.150 nan 0.000 0.413 45 L N 0.075 121.382 121.223 0.139 0.000 2.445 45 L HA 0.231 4.571 4.340 -0.002 0.000 0.252 45 L C 1.443 178.387 176.870 0.123 0.000 1.105 45 L CA 0.102 55.035 54.840 0.156 0.000 0.943 45 L CB 0.907 43.132 42.059 0.276 0.000 1.277 45 L HN 0.745 nan 8.230 nan 0.000 0.465 46 E N 1.984 122.225 120.200 0.068 0.000 2.097 46 E HA -0.207 4.142 4.350 -0.002 0.000 0.196 46 E C 1.817 178.439 176.600 0.037 0.000 1.000 46 E CA 1.747 58.176 56.400 0.050 0.000 0.804 46 E CB 0.274 29.985 29.700 0.019 0.000 0.740 46 E HN 0.806 nan 8.360 nan 0.000 0.454 47 G N 0.557 109.356 108.800 -0.002 0.000 2.421 47 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.216 47 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.216 47 G C 1.668 176.548 174.900 -0.033 0.000 1.171 47 G CA 1.005 46.090 45.100 -0.024 0.000 0.775 47 G HN 0.252 nan 8.290 nan 0.000 0.543 48 V N 0.762 120.598 119.914 -0.129 0.000 2.427 48 V HA -0.161 3.958 4.120 -0.002 0.000 0.248 48 V C 3.033 179.021 176.094 -0.176 0.000 1.051 48 V CA 2.143 64.244 62.300 -0.332 0.000 1.048 48 V CB -0.262 31.189 31.823 -0.620 0.000 0.666 48 V HN 0.490 nan 8.190 nan 0.000 0.456 49 S N -1.106 114.613 115.700 0.031 0.000 2.370 49 S HA -0.289 4.180 4.470 -0.002 0.000 0.226 49 S C 2.120 176.784 174.600 0.106 0.000 1.033 49 S CA 1.865 60.159 58.200 0.156 0.000 1.011 49 S CB -0.514 62.774 63.200 0.148 0.000 0.852 49 S HN 0.777 nan 8.310 nan 0.000 0.457 50 H N -0.682 118.383 119.070 -0.008 0.000 2.321 50 H HA -0.128 4.427 4.556 -0.002 0.000 0.300 50 H C 2.073 177.385 175.328 -0.026 0.000 1.087 50 H CA 1.898 57.931 56.048 -0.024 0.000 1.319 50 H CB -0.617 29.130 29.762 -0.025 0.000 1.379 50 H HN 0.568 nan 8.280 nan 0.000 0.501 51 F N 0.762 120.609 119.950 -0.172 0.000 2.087 51 F HA -0.283 4.243 4.527 -0.002 0.000 0.299 51 F C 2.176 177.768 175.800 -0.346 0.000 1.100 51 F CA 1.929 59.739 58.000 -0.317 0.000 1.226 51 F CB -0.807 37.919 39.000 -0.457 0.000 0.983 51 F HN 0.080 nan 8.300 nan 0.000 0.479 52 F N -0.009 119.993 119.950 0.087 0.000 2.259 52 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 52 F C 2.443 178.174 175.800 -0.114 0.000 1.088 52 F CA 0.791 58.805 58.000 0.024 0.000 1.358 52 F CB -0.342 38.750 39.000 0.153 0.000 1.040 52 F HN -0.183 nan 8.300 nan 0.000 0.505 53 R N 0.279 120.780 120.500 0.001 0.000 2.115 53 R HA -0.120 4.219 4.340 -0.002 0.000 0.230 53 R C 1.906 178.088 176.300 -0.197 0.000 1.111 53 R CA 1.161 57.209 56.100 -0.087 0.000 0.976 53 R CB -0.360 29.849 30.300 -0.152 0.000 0.870 53 R HN 0.395 nan 8.270 nan 0.000 0.445 54 E N 0.827 120.814 120.200 -0.354 0.000 2.051 54 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 54 E C 2.023 178.396 176.600 -0.378 0.000 0.991 54 E CA 0.987 57.148 56.400 -0.398 0.000 0.799 54 E CB -0.029 29.368 29.700 -0.506 0.000 0.748 54 E HN 0.270 nan 8.360 nan 0.000 0.449 55 L N 0.418 121.330 121.223 -0.518 0.000 2.201 55 L HA -0.125 4.214 4.340 -0.002 0.000 0.212 55 L C 2.516 179.107 176.870 -0.465 0.000 1.105 55 L CA 0.661 55.122 54.840 -0.632 0.000 0.775 55 L CB -0.478 40.929 42.059 -1.086 0.000 0.913 55 L HN 0.145 nan 8.230 nan 0.000 0.440 56 A N -0.128 122.542 122.820 -0.251 0.000 1.969 56 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 56 A C 2.188 179.778 177.584 0.010 0.000 1.169 56 A CA 1.690 53.736 52.037 0.016 0.000 0.635 56 A CB -0.257 18.819 19.000 0.128 0.000 0.810 56 A HN 0.322 nan 8.150 nan 0.000 0.445 57 E N -0.058 120.098 120.200 -0.074 0.000 2.190 57 E HA -0.023 4.326 4.350 -0.002 0.000 0.191 57 E C 1.855 178.398 176.600 -0.095 0.000 0.978 57 E CA 0.933 57.290 56.400 -0.072 0.000 0.839 57 E CB -0.119 29.526 29.700 -0.092 0.000 0.787 57 E HN 0.694 nan 8.360 nan 0.000 0.473 58 E N -0.043 120.083 120.200 -0.123 0.000 2.150 58 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 58 E C 1.633 178.232 176.600 -0.001 0.000 0.985 58 E CA 0.694 57.033 56.400 -0.101 0.000 0.814 58 E CB 0.130 29.740 29.700 -0.150 0.000 0.752 58 E HN 0.017 nan 8.360 nan 0.000 0.466 59 K N 0.704 121.141 120.400 0.061 0.000 2.155 59 K HA -0.076 4.243 4.320 -0.002 0.000 0.203 59 K C 1.982 178.711 176.600 0.214 0.000 1.052 59 K CA 0.589 57.049 56.287 0.288 0.000 0.948 59 K CB -0.211 32.472 32.500 0.305 0.000 0.728 59 K HN 0.062 nan 8.250 nan 0.000 0.448 60 R N 1.596 122.077 120.500 -0.032 0.000 2.066 60 R HA -0.100 4.239 4.340 -0.002 0.000 0.232 60 R C 1.721 177.613 176.300 -0.680 0.000 1.131 60 R CA 1.478 57.269 56.100 -0.514 0.000 0.955 60 R CB 0.049 30.211 30.300 -0.231 0.000 0.851 60 R HN 0.226 nan 8.270 nan 0.000 0.432 61 E N -0.979 119.045 120.200 -0.293 0.000 2.204 61 E HA -0.110 4.239 4.350 -0.002 0.000 0.195 61 E C 1.765 178.266 176.600 -0.165 0.000 0.990 61 E CA 0.890 57.159 56.400 -0.218 0.000 0.821 61 E CB -0.055 29.557 29.700 -0.146 0.000 0.750 61 E HN 0.565 nan 8.360 nan 0.000 0.477 62 G N 1.176 109.927 108.800 -0.081 0.000 2.404 62 G HA2 -0.274 3.686 3.960 -0.002 0.000 0.214 62 G HA3 -0.274 3.686 3.960 -0.002 0.000 0.214 62 G C 1.487 176.412 174.900 0.041 0.000 1.189 62 G CA 0.940 46.060 45.100 0.033 0.000 0.789 62 G HN 0.423 nan 8.290 nan 0.000 0.533 63 Y N 0.261 120.606 120.300 0.075 0.000 2.439 63 Y HA 0.274 4.823 4.550 -0.001 0.000 0.292 63 Y C 2.189 178.157 175.900 0.113 0.000 1.130 63 Y CA 0.943 59.094 58.100 0.086 0.000 1.254 63 Y CB -0.371 38.199 38.460 0.182 0.000 1.000 63 Y HN 0.287 nan 8.280 nan 0.000 0.554 64 E N 0.639 120.814 120.200 -0.041 0.000 2.152 64 E HA -0.131 4.218 4.350 -0.002 0.000 0.192 64 E C 2.195 178.844 176.600 0.082 0.000 0.983 64 E CA 0.584 57.000 56.400 0.027 0.000 0.818 64 E CB -0.095 29.529 29.700 -0.126 0.000 0.758 64 E HN 0.488 nan 8.360 nan 0.000 0.467 65 R N 0.656 121.205 120.500 0.082 0.000 2.090 65 R HA -0.066 4.273 4.340 -0.002 0.000 0.228 65 R C 2.265 178.762 176.300 0.327 0.000 1.110 65 R CA 0.626 56.816 56.100 0.151 0.000 0.973 65 R CB 0.003 30.336 30.300 0.055 0.000 0.869 65 R HN 0.145 nan 8.270 nan 0.000 0.440 66 L N 0.466 121.885 121.223 0.327 0.000 2.027 66 L HA -0.170 4.169 4.340 -0.002 0.000 0.206 66 L C 2.316 179.255 176.870 0.115 0.000 1.074 66 L CA 1.147 56.133 54.840 0.243 0.000 0.745 66 L CB -0.316 41.824 42.059 0.135 0.000 0.898 66 L HN 0.250 nan 8.230 nan 0.000 0.433 67 L N -0.454 120.862 121.223 0.154 0.000 2.131 67 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 67 L C 2.579 179.485 176.870 0.061 0.000 1.092 67 L CA 0.885 55.799 54.840 0.123 0.000 0.759 67 L CB -0.402 41.791 42.059 0.224 0.000 0.903 67 L HN 0.177 nan 8.230 nan 0.000 0.435 68 K N 0.122 120.559 120.400 0.063 0.000 2.025 68 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 68 K C 2.101 178.674 176.600 -0.045 0.000 1.049 68 K CA 1.362 57.662 56.287 0.022 0.000 0.933 68 K CB -0.271 32.253 32.500 0.040 0.000 0.714 68 K HN 0.039 nan 8.250 nan 0.000 0.438 69 M N 0.676 120.219 119.600 -0.094 0.000 2.159 69 M HA -0.198 4.281 4.480 -0.002 0.000 0.263 69 M C 1.940 178.074 176.300 -0.277 0.000 1.063 69 M CA 1.798 56.925 55.300 -0.288 0.000 1.110 69 M CB -0.435 31.696 32.600 -0.782 0.000 1.374 69 M HN 0.220 nan 8.290 nan 0.000 0.411 70 Q N 1.085 120.780 119.800 -0.175 0.000 2.030 70 Q HA -0.193 4.146 4.340 -0.002 0.000 0.204 70 Q C 1.527 177.433 176.000 -0.156 0.000 0.986 70 Q CA 2.586 58.310 55.803 -0.131 0.000 0.843 70 Q CB -0.364 28.349 28.738 -0.042 0.000 0.904 70 Q HN 0.539 nan 8.270 nan 0.000 0.420 71 N N -0.250 118.388 118.700 -0.104 0.000 2.223 71 N HA -0.128 4.611 4.740 -0.002 0.000 0.185 71 N C 1.561 176.992 175.510 -0.131 0.000 1.016 71 N CA 1.220 54.216 53.050 -0.090 0.000 0.863 71 N CB -0.125 38.336 38.487 -0.044 0.000 0.983 71 N HN 0.414 nan 8.380 nan 0.000 0.429 72 Q N -0.017 119.684 119.800 -0.164 0.000 2.119 72 Q HA 0.025 4.364 4.340 -0.002 0.000 0.201 72 Q C 1.376 177.214 176.000 -0.271 0.000 0.972 72 Q CA 0.825 56.519 55.803 -0.182 0.000 0.847 72 Q CB 0.073 28.713 28.738 -0.164 0.000 0.903 72 Q HN 0.277 nan 8.270 nan 0.000 0.433 73 R N -0.893 119.357 120.500 -0.416 0.000 2.276 73 R HA 0.024 4.363 4.340 -0.002 0.000 0.203 73 R C 1.388 177.425 176.300 -0.437 0.000 1.017 73 R CA 0.937 56.669 56.100 -0.612 0.000 1.010 73 R CB 0.240 29.771 30.300 -1.281 0.000 0.900 73 R HN 0.495 nan 8.270 nan 0.000 0.469 74 G N -0.545 108.094 108.800 -0.267 0.000 2.201 74 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.212 74 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.212 74 G C 0.579 175.468 174.900 -0.019 0.000 0.994 74 G CA -0.139 44.896 45.100 -0.108 0.000 0.644 74 G HN 0.614 nan 8.290 nan 0.000 0.508 75 G N -0.271 108.528 108.800 -0.003 0.000 2.699 75 G HA2 0.481 4.441 3.960 -0.002 0.000 0.246 75 G HA3 0.481 4.441 3.960 -0.002 0.000 0.246 75 G C -0.101 174.821 174.900 0.036 0.000 1.219 75 G CA -0.219 44.979 45.100 0.163 0.000 0.866 75 G HN 0.352 nan 8.290 nan 0.000 0.572 76 R N -0.245 120.266 120.500 0.019 0.000 2.480 76 R HA 0.514 4.853 4.340 -0.002 0.000 0.306 76 R C -0.113 176.130 176.300 -0.094 0.000 0.958 76 R CA -0.794 55.285 56.100 -0.035 0.000 0.861 76 R CB 1.580 31.862 30.300 -0.031 0.000 1.171 76 R HN 0.636 nan 8.270 nan 0.000 0.445 77 A N 4.780 127.509 122.820 -0.152 0.000 2.404 77 A HA 0.441 4.760 4.320 -0.002 0.000 0.273 77 A C -0.143 177.153 177.584 -0.480 0.000 1.144 77 A CA -0.123 51.706 52.037 -0.348 0.000 0.806 77 A CB 0.146 18.907 19.000 -0.399 0.000 1.080 77 A HN 0.596 nan 8.150 nan 0.000 0.509 78 L N 3.158 124.073 121.223 -0.513 0.000 2.349 78 L HA 0.478 4.818 4.340 -0.002 0.000 0.278 78 L C -1.247 175.351 176.870 -0.453 0.000 0.996 78 L CA -0.368 54.245 54.840 -0.378 0.000 0.825 78 L CB 1.430 43.386 42.059 -0.171 0.000 1.243 78 L HN 0.635 nan 8.230 nan 0.000 0.412 79 F N 1.782 121.727 119.950 -0.008 0.000 2.404 79 F HA 0.475 5.001 4.527 -0.002 0.000 0.339 79 F C 0.588 176.379 175.800 -0.015 0.000 1.105 79 F CA -0.539 57.450 58.000 -0.018 0.000 1.087 79 F CB 1.283 40.266 39.000 -0.028 0.000 1.143 79 F HN 0.400 nan 8.300 nan 0.000 0.491 80 Q N 0.815 120.722 119.800 0.179 0.000 2.385 80 Q HA 0.328 4.668 4.340 -0.002 0.000 0.262 80 Q C -0.976 175.075 176.000 0.085 0.000 1.050 80 Q CA -0.991 54.871 55.803 0.098 0.000 0.903 80 Q CB 1.077 29.853 28.738 0.064 0.000 1.325 80 Q HN 0.495 nan 8.270 nan 0.000 0.485 81 D N 0.357 120.791 120.400 0.056 0.000 2.382 81 D HA 0.216 4.855 4.640 -0.002 0.000 0.240 81 D C -0.222 176.107 176.300 0.048 0.000 1.146 81 D CA 0.221 54.247 54.000 0.042 0.000 0.897 81 D CB 0.530 41.354 40.800 0.039 0.000 1.197 81 D HN 0.232 nan 8.370 nan 0.000 0.432 82 I N 1.858 122.453 120.570 0.041 0.000 2.304 82 I HA 0.134 4.303 4.170 -0.002 0.000 0.291 82 I C 0.727 176.932 176.117 0.147 0.000 1.018 82 I CA -0.636 60.706 61.300 0.070 0.000 1.260 82 I CB 0.715 38.715 38.000 -0.001 0.000 1.390 82 I HN 0.008 nan 8.210 nan 0.000 0.475 83 K N 6.883 127.364 120.400 0.137 0.000 2.368 83 K HA 0.107 4.426 4.320 -0.002 0.000 0.282 83 K C 0.205 176.901 176.600 0.161 0.000 1.035 83 K CA -0.378 55.981 56.287 0.122 0.000 0.973 83 K CB 0.791 33.332 32.500 0.069 0.000 0.957 83 K HN 0.542 nan 8.250 nan 0.000 0.474 84 K N 3.546 124.000 120.400 0.090 0.000 2.336 84 K HA 0.138 4.457 4.320 -0.002 0.000 0.262 84 K C -2.425 174.084 176.600 -0.152 0.000 0.992 84 K CA -1.210 55.012 56.287 -0.109 0.000 0.927 84 K CB -0.051 32.389 32.500 -0.100 0.000 0.956 84 K HN 0.169 nan 8.250 nan 0.000 0.495 85 P HA -0.076 nan 4.420 nan 0.000 0.269 85 P C 0.055 177.300 177.300 -0.091 0.000 1.217 85 P CA 0.111 63.160 63.100 -0.085 0.000 0.783 85 P CB 0.654 32.364 31.700 0.015 0.000 0.898 86 A N 1.657 124.443 122.820 -0.058 0.000 1.972 86 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 86 A C 0.865 178.228 177.584 -0.368 0.000 1.169 86 A CA 1.551 53.486 52.037 -0.170 0.000 0.635 86 A CB -0.413 18.520 19.000 -0.113 0.000 0.810 86 A HN 0.552 nan 8.150 nan 0.000 0.446 87 E N -1.629 118.160 120.200 -0.686 0.000 2.355 87 E HA 0.392 4.741 4.350 -0.002 0.000 0.261 87 E C -0.825 175.366 176.600 -0.681 0.000 0.943 87 E CA -0.614 55.253 56.400 -0.889 0.000 0.806 87 E CB 0.780 29.509 29.700 -1.619 0.000 1.286 87 E HN 0.147 nan 8.360 nan 0.000 0.424 88 D N -0.033 120.023 120.400 -0.574 0.000 2.489 88 D HA 0.148 4.787 4.640 -0.002 0.000 0.231 88 D C -0.553 175.553 176.300 -0.323 0.000 1.114 88 D CA 0.423 54.238 54.000 -0.309 0.000 0.842 88 D CB 1.241 41.931 40.800 -0.182 0.000 1.133 88 D HN 0.297 nan 8.370 nan 0.000 0.506 89 E N -0.503 119.334 120.200 -0.605 0.000 2.290 89 E HA 0.218 4.567 4.350 -0.002 0.000 0.274 89 E C -0.585 175.393 176.600 -1.036 0.000 0.889 89 E CA -0.546 55.463 56.400 -0.653 0.000 0.760 89 E CB 1.678 31.229 29.700 -0.248 0.000 1.206 89 E HN -0.023 nan 8.360 nan 0.000 0.419 90 W N 2.120 122.634 121.300 -1.310 0.000 3.239 90 W HA 0.323 4.982 4.660 -0.001 0.000 0.348 90 W C 1.122 177.448 176.519 -0.320 0.000 1.183 90 W CA 0.519 57.444 57.345 -0.701 0.000 1.819 90 W CB 0.611 29.733 29.460 -0.563 0.000 1.091 90 W HN 0.932 nan 8.180 nan 0.000 0.629 91 G N 1.276 110.018 108.800 -0.097 0.000 2.562 91 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.250 91 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.250 91 G C 0.142 175.219 174.900 0.294 0.000 1.269 91 G CA -0.427 44.753 45.100 0.134 0.000 0.919 91 G HN 0.101 nan 8.290 nan 0.000 0.574 92 K N -0.190 120.360 120.400 0.250 0.000 2.102 92 K HA 0.505 4.824 4.320 -0.002 0.000 0.244 92 K C 1.935 178.792 176.600 0.429 0.000 1.021 92 K CA 0.073 56.537 56.287 0.295 0.000 0.913 92 K CB 0.362 32.977 32.500 0.192 0.000 1.062 92 K HN 0.525 nan 8.250 nan 0.000 0.485 93 T N 1.912 116.747 114.554 0.468 0.000 2.620 93 T HA -0.159 4.190 4.350 -0.002 0.000 0.267 93 T C -1.087 173.781 174.700 0.280 0.000 1.044 93 T CA 1.699 64.045 62.100 0.410 0.000 1.161 93 T CB -0.949 68.041 68.868 0.203 0.000 0.862 93 T HN 0.507 nan 8.240 nan 0.000 0.438 94 P HA -0.025 nan 4.420 nan 0.000 0.220 94 P C 1.119 178.532 177.300 0.189 0.000 1.148 94 P CA 0.958 64.158 63.100 0.167 0.000 0.803 94 P CB -0.076 31.708 31.700 0.141 0.000 0.782 95 D N -0.612 119.918 120.400 0.218 0.000 2.117 95 D HA -0.099 4.540 4.640 -0.002 0.000 0.198 95 D C 1.938 178.394 176.300 0.260 0.000 0.982 95 D CA 1.451 55.574 54.000 0.205 0.000 0.828 95 D CB -0.413 40.499 40.800 0.187 0.000 0.967 95 D HN 0.098 nan 8.370 nan 0.000 0.464 96 A N 0.825 123.861 122.820 0.359 0.000 1.929 96 A HA -0.107 4.212 4.320 -0.002 0.000 0.216 96 A C 2.123 179.886 177.584 0.298 0.000 1.176 96 A CA 1.091 53.342 52.037 0.358 0.000 0.628 96 A CB -0.379 18.962 19.000 0.569 0.000 0.816 96 A HN 0.096 nan 8.150 nan 0.000 0.444 97 M N 0.025 119.826 119.600 0.335 0.000 2.213 97 M HA -0.056 4.423 4.480 -0.002 0.000 0.263 97 M C 1.724 178.146 176.300 0.202 0.000 1.062 97 M CA 1.648 57.120 55.300 0.288 0.000 1.105 97 M CB -0.374 32.322 32.600 0.160 0.000 1.385 97 M HN 0.342 nan 8.290 nan 0.000 0.417 98 K N -0.855 119.646 120.400 0.167 0.000 2.155 98 K HA 0.037 4.356 4.320 -0.002 0.000 0.203 98 K C 1.920 178.589 176.600 0.116 0.000 1.052 98 K CA 1.057 57.418 56.287 0.123 0.000 0.948 98 K CB -0.220 32.343 32.500 0.105 0.000 0.728 98 K HN 0.412 nan 8.250 nan 0.000 0.448 99 A N 1.414 124.317 122.820 0.138 0.000 1.930 99 A HA -0.053 4.266 4.320 -0.002 0.000 0.217 99 A C 2.320 179.926 177.584 0.036 0.000 1.175 99 A CA 1.648 53.758 52.037 0.121 0.000 0.627 99 A CB -0.480 18.670 19.000 0.251 0.000 0.815 99 A HN 0.302 nan 8.150 nan 0.000 0.443 100 A N -0.502 122.349 122.820 0.052 0.000 1.873 100 A HA -0.073 4.246 4.320 -0.002 0.000 0.215 100 A C 2.206 179.883 177.584 0.155 0.000 1.186 100 A CA 2.127 54.230 52.037 0.110 0.000 0.616 100 A CB -0.557 18.701 19.000 0.429 0.000 0.823 100 A HN 0.649 nan 8.150 nan 0.000 0.442 101 M N 0.509 120.197 119.600 0.147 0.000 2.106 101 M HA -0.121 4.358 4.480 -0.002 0.000 0.259 101 M C 2.026 178.372 176.300 0.077 0.000 1.068 101 M CA 2.142 57.507 55.300 0.109 0.000 1.100 101 M CB -0.434 32.218 32.600 0.088 0.000 1.351 101 M HN 0.343 nan 8.290 nan 0.000 0.404 102 A N -0.164 122.694 122.820 0.064 0.000 1.898 102 A HA -0.055 4.264 4.320 -0.002 0.000 0.216 102 A C 2.102 179.705 177.584 0.031 0.000 1.181 102 A CA 1.606 53.669 52.037 0.043 0.000 0.620 102 A CB -1.120 17.905 19.000 0.041 0.000 0.819 102 A HN 0.589 nan 8.150 nan 0.000 0.442 103 L N -0.074 121.161 121.223 0.019 0.000 2.042 103 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 103 L C 2.089 178.970 176.870 0.020 0.000 1.076 103 L CA 2.224 57.058 54.840 -0.009 0.000 0.749 103 L CB -0.565 41.440 42.059 -0.090 0.000 0.893 103 L HN 0.349 nan 8.230 nan 0.000 0.432 104 E N -0.257 119.984 120.200 0.068 0.000 2.152 104 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 104 E C 2.181 178.812 176.600 0.051 0.000 0.983 104 E CA 0.784 57.227 56.400 0.072 0.000 0.818 104 E CB -0.120 29.644 29.700 0.107 0.000 0.758 104 E HN 0.554 nan 8.360 nan 0.000 0.467 105 K N 0.786 121.214 120.400 0.045 0.000 2.103 105 K HA -0.080 4.239 4.320 -0.002 0.000 0.204 105 K C 2.186 178.804 176.600 0.031 0.000 1.052 105 K CA 0.771 57.080 56.287 0.038 0.000 0.945 105 K CB 0.017 32.537 32.500 0.034 0.000 0.722 105 K HN -0.054 nan 8.250 nan 0.000 0.443 106 K N 1.262 121.676 120.400 0.023 0.000 2.057 106 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 106 K C 2.053 178.663 176.600 0.017 0.000 1.050 106 K CA 0.936 57.233 56.287 0.017 0.000 0.935 106 K CB 0.025 32.530 32.500 0.007 0.000 0.715 106 K HN 0.051 nan 8.250 nan 0.000 0.439 107 L N 0.844 122.066 121.223 -0.000 0.000 2.056 107 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 107 L C 2.324 179.235 176.870 0.068 0.000 1.078 107 L CA 1.268 56.103 54.840 -0.009 0.000 0.749 107 L CB -0.601 41.377 42.059 -0.135 0.000 0.901 107 L HN 0.321 nan 8.230 nan 0.000 0.433 108 N N -0.120 118.621 118.700 0.068 0.000 2.149 108 N HA -0.261 4.479 4.740 -0.002 0.000 0.188 108 N C 1.861 177.412 175.510 0.067 0.000 1.019 108 N CA 1.247 54.346 53.050 0.081 0.000 0.857 108 N CB 0.059 38.584 38.487 0.063 0.000 0.997 108 N HN 0.162 nan 8.380 nan 0.000 0.426 109 Q N 0.218 120.049 119.800 0.052 0.000 2.016 109 Q HA 0.118 4.457 4.340 -0.002 0.000 0.200 109 Q C 1.976 178.009 176.000 0.055 0.000 0.978 109 Q CA 1.989 57.819 55.803 0.046 0.000 0.833 109 Q CB -0.863 27.896 28.738 0.035 0.000 0.895 109 Q HN 0.413 nan 8.270 nan 0.000 0.427 110 A N 0.245 123.101 122.820 0.059 0.000 1.986 110 A HA -0.191 4.128 4.320 -0.002 0.000 0.220 110 A C 2.111 179.739 177.584 0.074 0.000 1.171 110 A CA 1.640 53.717 52.037 0.066 0.000 0.640 110 A CB -0.834 18.214 19.000 0.080 0.000 0.811 110 A HN 0.464 nan 8.150 nan 0.000 0.451 111 L N -1.190 120.085 121.223 0.086 0.000 2.044 111 L HA -0.109 4.230 4.340 -0.002 0.000 0.205 111 L C 2.517 179.444 176.870 0.095 0.000 1.075 111 L CA 0.941 55.828 54.840 0.078 0.000 0.747 111 L CB -0.510 41.608 42.059 0.098 0.000 0.903 111 L HN 0.352 nan 8.230 nan 0.000 0.435 112 L N -0.338 120.933 121.223 0.080 0.000 2.131 112 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 112 L C 2.126 179.055 176.870 0.098 0.000 1.092 112 L CA 0.916 55.801 54.840 0.074 0.000 0.759 112 L CB -0.506 41.578 42.059 0.040 0.000 0.903 112 L HN 0.301 nan 8.230 nan 0.000 0.435 113 D N -0.267 120.179 120.400 0.078 0.000 2.149 113 D HA -0.144 4.495 4.640 -0.002 0.000 0.201 113 D C 2.077 178.418 176.300 0.070 0.000 0.972 113 D CA 0.876 54.915 54.000 0.065 0.000 0.835 113 D CB -0.041 40.787 40.800 0.047 0.000 0.966 113 D HN 0.147 nan 8.370 nan 0.000 0.476 114 L N 0.648 121.916 121.223 0.075 0.000 2.093 114 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 114 L C 2.169 179.089 176.870 0.083 0.000 1.085 114 L CA 1.638 56.515 54.840 0.062 0.000 0.755 114 L CB -0.520 41.569 42.059 0.051 0.000 0.904 114 L HN 0.130 nan 8.230 nan 0.000 0.435 115 H N -0.601 118.493 119.070 0.039 0.000 2.423 115 H HA -0.020 4.535 4.556 -0.002 0.000 0.297 115 H C 1.891 177.242 175.328 0.038 0.000 1.075 115 H CA 1.277 57.354 56.048 0.049 0.000 1.342 115 H CB 0.342 30.135 29.762 0.052 0.000 1.395 115 H HN 0.456 nan 8.280 nan 0.000 0.530 116 A N 1.199 124.121 122.820 0.170 0.000 1.872 116 A HA -0.100 4.219 4.320 -0.002 0.000 0.214 116 A C 2.504 180.104 177.584 0.027 0.000 1.187 116 A CA 1.169 53.273 52.037 0.111 0.000 0.614 116 A CB -0.818 18.238 19.000 0.093 0.000 0.826 116 A HN 0.399 nan 8.150 nan 0.000 0.442 117 L N 0.404 121.636 121.223 0.015 0.000 2.042 117 L HA -0.053 4.286 4.340 -0.002 0.000 0.210 117 L C 2.330 179.178 176.870 -0.037 0.000 1.076 117 L CA 2.363 57.196 54.840 -0.011 0.000 0.749 117 L CB -1.099 40.951 42.059 -0.015 0.000 0.893 117 L HN 0.300 nan 8.230 nan 0.000 0.432 118 G N -1.617 107.147 108.800 -0.060 0.000 2.440 118 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 118 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 118 G C 1.585 176.426 174.900 -0.098 0.000 1.154 118 G CA 0.900 45.947 45.100 -0.088 0.000 0.767 118 G HN 0.486 nan 8.290 nan 0.000 0.552 119 S N 0.887 116.514 115.700 -0.122 0.000 2.402 119 S HA 0.056 4.525 4.470 -0.002 0.000 0.229 119 S C 2.744 177.329 174.600 -0.026 0.000 1.021 119 S CA 1.054 59.212 58.200 -0.070 0.000 0.974 119 S CB -0.259 62.923 63.200 -0.030 0.000 0.800 119 S HN 0.589 nan 8.310 nan 0.000 0.484 120 A N 1.860 124.668 122.820 -0.020 0.000 1.898 120 A HA -0.030 4.289 4.320 -0.002 0.000 0.216 120 A C 1.840 179.414 177.584 -0.016 0.000 1.181 120 A CA 1.018 53.048 52.037 -0.011 0.000 0.620 120 A CB -0.210 18.785 19.000 -0.010 0.000 0.819 120 A HN 0.230 nan 8.150 nan 0.000 0.442 121 R N 0.728 121.213 120.500 -0.025 0.000 2.391 121 R HA 0.074 4.413 4.340 -0.002 0.000 0.249 121 R C 0.069 176.361 176.300 -0.012 0.000 0.957 121 R CA 0.767 56.853 56.100 -0.024 0.000 1.093 121 R CB -1.505 28.771 30.300 -0.040 0.000 1.156 121 R HN 0.663 nan 8.270 nan 0.000 0.526 122 T N -0.146 114.402 114.554 -0.011 0.000 3.151 122 T HA -0.212 4.138 4.350 -0.002 0.000 0.438 122 T C -0.167 174.541 174.700 0.012 0.000 0.772 122 T CA 0.688 62.787 62.100 -0.001 0.000 2.200 122 T CB -1.138 67.734 68.868 0.005 0.000 1.653 122 T HN 0.153 nan 8.240 nan 0.000 0.581 123 D N 2.120 122.527 120.400 0.011 0.000 2.460 123 D HA 0.283 4.923 4.640 -0.002 0.000 0.268 123 D C -0.625 175.705 176.300 0.050 0.000 1.153 123 D CA -2.472 51.558 54.000 0.050 0.000 0.929 123 D CB 1.314 42.156 40.800 0.070 0.000 1.015 123 D HN 0.232 nan 8.370 nan 0.000 0.502 124 P HA -0.197 nan 4.420 nan 0.000 0.219 124 P C 1.366 178.725 177.300 0.098 0.000 1.146 124 P CA 0.915 64.050 63.100 0.059 0.000 0.808 124 P CB 0.257 31.995 31.700 0.064 0.000 0.779 125 H N 0.377 119.478 119.070 0.052 0.000 2.326 125 H HA -0.080 4.475 4.556 -0.002 0.000 0.301 125 H C 1.994 177.394 175.328 0.120 0.000 1.081 125 H CA 1.193 57.285 56.048 0.073 0.000 1.334 125 H CB -0.454 29.327 29.762 0.032 0.000 1.385 125 H HN -0.023 nan 8.280 nan 0.000 0.504 126 L N 0.822 122.127 121.223 0.138 0.000 2.083 126 L HA -0.156 4.183 4.340 -0.002 0.000 0.209 126 L C 2.638 179.583 176.870 0.124 0.000 1.083 126 L CA 1.529 56.443 54.840 0.124 0.000 0.752 126 L CB -0.862 41.281 42.059 0.139 0.000 0.899 126 L HN 0.329 nan 8.230 nan 0.000 0.433 127 C N -0.433 118.882 119.300 0.026 0.000 2.453 127 C HA -0.126 4.334 4.460 -0.002 0.000 0.277 127 C C 2.460 177.551 174.990 0.167 0.000 1.262 127 C CA 0.917 59.922 59.018 -0.022 0.000 1.718 127 C CB -1.061 26.565 27.740 -0.190 0.000 2.031 127 C HN 0.687 nan 8.230 nan 0.000 0.480 128 D N -0.151 120.310 120.400 0.103 0.000 2.117 128 D HA -0.162 4.477 4.640 -0.002 0.000 0.198 128 D C 1.857 178.227 176.300 0.118 0.000 0.982 128 D CA 0.984 55.038 54.000 0.089 0.000 0.828 128 D CB -0.347 40.473 40.800 0.034 0.000 0.967 128 D HN 0.485 nan 8.370 nan 0.000 0.464 129 F N 0.691 120.607 119.950 -0.057 0.000 2.091 129 F HA -0.181 4.345 4.527 -0.002 0.000 0.299 129 F C 1.872 177.829 175.800 0.262 0.000 1.103 129 F CA 1.454 59.481 58.000 0.046 0.000 1.228 129 F CB -0.141 38.818 39.000 -0.069 0.000 0.984 129 F HN -0.001 nan 8.300 nan 0.000 0.477 130 L N -0.011 121.379 121.223 0.278 0.000 2.056 130 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 130 L C 2.366 179.349 176.870 0.189 0.000 1.078 130 L CA 1.530 56.532 54.840 0.270 0.000 0.749 130 L CB -0.861 41.371 42.059 0.288 0.000 0.901 130 L HN 0.168 nan 8.230 nan 0.000 0.433 131 E N -0.379 119.909 120.200 0.146 0.000 2.110 131 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 131 E C 2.031 178.610 176.600 -0.036 0.000 0.988 131 E CA 1.744 58.179 56.400 0.059 0.000 0.804 131 E CB -0.064 29.677 29.700 0.068 0.000 0.745 131 E HN 0.455 nan 8.360 nan 0.000 0.458 132 T N -0.525 113.970 114.554 -0.097 0.000 2.976 132 T HA -0.010 4.339 4.350 -0.002 0.000 0.257 132 T C 1.241 175.619 174.700 -0.536 0.000 1.051 132 T CA 0.684 62.601 62.100 -0.305 0.000 1.141 132 T CB 0.045 68.696 68.868 -0.362 0.000 0.881 132 T HN 0.286 nan 8.240 nan 0.000 0.461 133 H N -1.420 117.434 119.070 -0.360 0.000 2.755 133 H HA 0.338 4.893 4.556 -0.002 0.000 0.273 133 H C 0.534 175.348 175.328 -0.858 0.000 1.055 133 H CA 0.096 55.772 56.048 -0.621 0.000 1.191 133 H CB 0.647 29.879 29.762 -0.883 0.000 1.536 133 H HN 0.329 nan 8.280 nan 0.000 0.529 134 F N -0.316 119.571 119.950 -0.105 0.000 2.017 134 F HA 0.112 4.639 4.527 -0.001 0.000 0.245 134 F C 2.173 177.966 175.800 -0.012 0.000 1.060 134 F CA -0.198 57.776 58.000 -0.043 0.000 1.231 134 F CB -0.299 38.682 39.000 -0.032 0.000 1.527 134 F HN -0.156 nan 8.300 nan 0.000 0.636 135 L N 0.652 121.992 121.223 0.193 0.000 2.010 135 L HA -0.309 4.030 4.340 -0.002 0.000 0.219 135 L C 1.962 178.856 176.870 0.039 0.000 1.077 135 L CA 2.303 57.199 54.840 0.093 0.000 0.773 135 L CB -0.664 41.418 42.059 0.038 0.000 0.892 135 L HN 0.259 nan 8.230 nan 0.000 0.436 136 D N -0.338 120.061 120.400 -0.002 0.000 2.149 136 D HA -0.160 4.479 4.640 -0.002 0.000 0.201 136 D C 2.063 178.349 176.300 -0.024 0.000 0.972 136 D CA 0.978 54.963 54.000 -0.025 0.000 0.835 136 D CB 0.111 40.879 40.800 -0.055 0.000 0.966 136 D HN 0.273 nan 8.370 nan 0.000 0.476 137 E N -0.264 119.916 120.200 -0.033 0.000 2.265 137 E HA -0.138 4.211 4.350 -0.002 0.000 0.196 137 E C 1.762 178.366 176.600 0.005 0.000 0.996 137 E CA 0.600 56.978 56.400 -0.037 0.000 0.832 137 E CB 0.159 29.812 29.700 -0.078 0.000 0.756 137 E HN 0.342 nan 8.360 nan 0.000 0.491 138 E N 0.127 120.356 120.200 0.049 0.000 2.051 138 E HA -0.089 4.260 4.350 -0.002 0.000 0.189 138 E C 2.331 178.953 176.600 0.035 0.000 0.979 138 E CA 0.547 56.988 56.400 0.068 0.000 0.803 138 E CB -0.172 29.596 29.700 0.113 0.000 0.761 138 E HN 0.107 nan 8.360 nan 0.000 0.451 139 V N 2.115 122.044 119.914 0.024 0.000 2.392 139 V HA -0.264 3.855 4.120 -0.002 0.000 0.249 139 V C 2.271 178.364 176.094 -0.001 0.000 1.059 139 V CA 1.790 64.096 62.300 0.010 0.000 1.051 139 V CB -0.420 31.404 31.823 0.001 0.000 0.658 139 V HN 0.213 nan 8.190 nan 0.000 0.455 140 K N -0.588 119.807 120.400 -0.009 0.000 2.103 140 K HA -0.112 4.207 4.320 -0.002 0.000 0.204 140 K C 2.093 178.679 176.600 -0.024 0.000 1.052 140 K CA 1.132 57.407 56.287 -0.020 0.000 0.945 140 K CB -0.302 32.180 32.500 -0.030 0.000 0.722 140 K HN 0.279 nan 8.250 nan 0.000 0.443 141 L N 1.638 122.849 121.223 -0.020 0.000 2.056 141 L HA -0.096 4.243 4.340 -0.002 0.000 0.207 141 L C 1.890 178.754 176.870 -0.009 0.000 1.078 141 L CA 1.470 56.295 54.840 -0.024 0.000 0.749 141 L CB -0.221 41.827 42.059 -0.018 0.000 0.901 141 L HN 0.111 nan 8.230 nan 0.000 0.433 142 I N -0.497 120.078 120.570 0.008 0.000 2.179 142 I HA -0.288 3.881 4.170 -0.002 0.000 0.242 142 I C 2.464 178.577 176.117 -0.007 0.000 1.088 142 I CA 1.407 62.715 61.300 0.015 0.000 1.357 142 I CB -0.401 37.613 38.000 0.024 0.000 1.051 142 I HN 0.235 nan 8.210 nan 0.000 0.409 143 K N 1.736 122.129 120.400 -0.011 0.000 2.103 143 K HA -0.228 4.091 4.320 -0.002 0.000 0.207 143 K C 2.041 178.619 176.600 -0.037 0.000 1.048 143 K CA 1.700 57.978 56.287 -0.015 0.000 0.930 143 K CB -0.208 32.285 32.500 -0.011 0.000 0.716 143 K HN 0.097 nan 8.250 nan 0.000 0.444 144 K N -0.248 120.112 120.400 -0.066 0.000 2.025 144 K HA -0.048 4.271 4.320 -0.002 0.000 0.207 144 K C 2.040 178.443 176.600 -0.327 0.000 1.049 144 K CA 1.743 57.941 56.287 -0.148 0.000 0.933 144 K CB -0.080 32.344 32.500 -0.125 0.000 0.714 144 K HN 0.181 nan 8.250 nan 0.000 0.438 145 M N -0.430 119.042 119.600 -0.212 0.000 2.296 145 M HA -0.064 4.415 4.480 -0.002 0.000 0.265 145 M C 2.082 178.342 176.300 -0.067 0.000 1.064 145 M CA 1.420 56.615 55.300 -0.174 0.000 1.109 145 M CB -0.119 32.483 32.600 0.002 0.000 1.396 145 M HN 0.326 nan 8.290 nan 0.000 0.430 146 G N 0.265 109.043 108.800 -0.037 0.000 2.403 146 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.216 146 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.216 146 G C 0.966 175.882 174.900 0.026 0.000 1.154 146 G CA 0.757 45.859 45.100 0.003 0.000 0.784 146 G HN 0.333 nan 8.290 nan 0.000 0.538 147 D N 0.117 120.536 120.400 0.031 0.000 2.149 147 D HA -0.028 4.611 4.640 -0.002 0.000 0.201 147 D C 2.154 178.557 176.300 0.171 0.000 0.972 147 D CA 0.738 54.792 54.000 0.091 0.000 0.835 147 D CB -0.288 40.575 40.800 0.105 0.000 0.966 147 D HN 0.261 nan 8.370 nan 0.000 0.476 148 H N 0.351 119.397 119.070 -0.039 0.000 2.326 148 H HA 0.048 4.603 4.556 -0.002 0.000 0.301 148 H C 2.294 177.594 175.328 -0.046 0.000 1.081 148 H CA 0.551 56.548 56.048 -0.085 0.000 1.334 148 H CB -0.630 29.023 29.762 -0.182 0.000 1.385 148 H HN 0.107 nan 8.280 nan 0.000 0.504 149 L N -0.307 120.985 121.223 0.116 0.000 2.046 149 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 149 L C 2.290 179.212 176.870 0.087 0.000 1.077 149 L CA 1.637 56.527 54.840 0.084 0.000 0.747 149 L CB -0.472 41.624 42.059 0.062 0.000 0.896 149 L HN 0.282 nan 8.230 nan 0.000 0.432 150 T N -0.817 113.781 114.554 0.073 0.000 2.867 150 T HA -0.122 4.227 4.350 -0.002 0.000 0.268 150 T C 1.675 176.434 174.700 0.098 0.000 1.057 150 T CA 1.080 63.226 62.100 0.078 0.000 1.136 150 T CB -0.161 68.739 68.868 0.053 0.000 0.874 150 T HN 0.345 nan 8.240 nan 0.000 0.466 151 N N 0.723 119.463 118.700 0.066 0.000 2.333 151 N HA 0.143 4.882 4.740 -0.002 0.000 0.178 151 N C 1.863 177.385 175.510 0.020 0.000 1.018 151 N CA 0.515 53.583 53.050 0.030 0.000 0.882 151 N CB -0.036 38.445 38.487 -0.011 0.000 0.984 151 N HN 0.329 nan 8.380 nan 0.000 0.434 152 L N 0.644 121.888 121.223 0.035 0.000 2.027 152 L HA -0.170 4.169 4.340 -0.002 0.000 0.206 152 L C 2.591 179.500 176.870 0.065 0.000 1.074 152 L CA 1.112 55.971 54.840 0.032 0.000 0.745 152 L CB -0.680 41.405 42.059 0.045 0.000 0.898 152 L HN 0.338 nan 8.230 nan 0.000 0.433 153 H N 0.692 119.770 119.070 0.014 0.000 2.421 153 H HA -0.200 4.355 4.556 -0.002 0.000 0.298 153 H C 2.303 177.637 175.328 0.011 0.000 1.087 153 H CA 1.604 57.663 56.048 0.018 0.000 1.330 153 H CB 0.186 29.962 29.762 0.022 0.000 1.388 153 H HN 0.221 nan 8.280 nan 0.000 0.526 154 R N 0.680 121.163 120.500 -0.028 0.000 2.235 154 R HA 0.018 4.357 4.340 -0.002 0.000 0.213 154 R C 1.231 177.479 176.300 -0.087 0.000 1.059 154 R CA 0.189 56.245 56.100 -0.074 0.000 0.997 154 R CB -0.008 30.299 30.300 0.013 0.000 0.884 154 R HN 0.299 nan 8.270 nan 0.000 0.462 155 L N 0.632 121.815 121.223 -0.065 0.000 2.922 155 L HA 0.158 4.497 4.340 -0.002 0.000 0.244 155 L C 1.118 177.953 176.870 -0.060 0.000 1.324 155 L CA -0.090 54.718 54.840 -0.052 0.000 1.172 155 L CB 0.381 42.419 42.059 -0.035 0.000 1.545 155 L HN 0.345 nan 8.230 nan 0.000 0.438 156 G N -0.895 107.850 108.800 -0.092 0.000 2.732 156 G HA2 0.238 4.197 3.960 -0.002 0.000 0.206 156 G HA3 0.238 4.197 3.960 -0.002 0.000 0.206 156 G C 0.865 175.725 174.900 -0.066 0.000 1.253 156 G CA 0.654 45.705 45.100 -0.082 0.000 0.796 156 G HN 0.381 nan 8.290 nan 0.000 0.616 157 G N 1.254 110.005 108.800 -0.082 0.000 3.224 157 G HA2 0.467 4.426 3.960 -0.002 0.000 0.161 157 G HA3 0.467 4.426 3.960 -0.002 0.000 0.161 157 G C -0.747 174.128 174.900 -0.041 0.000 1.872 157 G CA 0.403 45.470 45.100 -0.054 0.000 1.012 157 G HN 0.502 nan 8.290 nan 0.000 0.504 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 158 P CB 0.000 31.690 31.700 -0.016 0.000 0.726