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 2cad_1_A DATA FIRST_RESID 9 DATA SEQUENCE SIIRFSVSLQ QNLLDELDNR IIKNGYSSRS ELVRDMIREK LVXXXXXXXN DATA SEQUENCE PNDESKIAVL VVIYDHHQRE LNQRMIDIQH ASGTHVLCTT HIHMDEHNCL DATA SEQUENCE ETIILQGNSF EIQRLQLEIG GLRGVKFAKL TKASSFEY 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.618 174.600 0.031 0.000 1.055 9 S CA 0.000 58.213 58.200 0.022 0.000 1.107 9 S CB 0.000 63.212 63.200 0.020 0.000 0.593 10 I N 1.912 122.500 120.570 0.030 0.000 2.354 10 I HA 0.563 4.729 4.170 -0.006 0.000 0.292 10 I C -0.489 175.654 176.117 0.043 0.000 0.989 10 I CA -0.814 60.508 61.300 0.037 0.000 1.188 10 I CB 0.991 39.006 38.000 0.026 0.000 1.342 10 I HN 0.621 nan 8.210 nan 0.000 0.457 11 I N 5.735 126.346 120.570 0.068 0.000 2.785 11 I HA 0.463 4.629 4.170 -0.006 0.000 0.302 11 I C 0.014 176.193 176.117 0.103 0.000 1.069 11 I CA -0.767 60.587 61.300 0.090 0.000 1.045 11 I CB 2.578 40.648 38.000 0.117 0.000 1.236 11 I HN 0.445 nan 8.210 nan 0.000 0.429 12 R N 4.981 125.534 120.500 0.088 0.000 2.435 12 R HA 0.490 4.826 4.340 -0.006 0.000 0.308 12 R C -1.452 174.897 176.300 0.082 0.000 0.975 12 R CA -0.392 55.713 56.100 0.009 0.000 0.867 12 R CB 1.479 31.767 30.300 -0.020 0.000 1.171 12 R HN 0.518 nan 8.270 nan 0.000 0.470 13 F N 0.004 119.955 119.950 0.003 0.000 2.575 13 F HA 0.631 5.155 4.527 -0.006 0.000 0.330 13 F C -0.062 175.739 175.800 0.002 0.000 1.056 13 F CA -1.136 56.865 58.000 0.002 0.000 0.964 13 F CB 1.330 40.331 39.000 0.002 0.000 1.258 13 F HN 0.170 nan 8.300 nan 0.000 0.484 14 S N 0.996 116.811 115.700 0.191 0.000 2.489 14 S HA 0.762 5.228 4.470 -0.006 0.000 0.291 14 S C -1.108 173.592 174.600 0.167 0.000 1.151 14 S CA -0.458 57.790 58.200 0.079 0.000 1.082 14 S CB 1.080 64.318 63.200 0.063 0.000 1.019 14 S HN 0.616 nan 8.310 nan 0.000 0.492 15 V N 3.701 123.660 119.914 0.075 0.000 2.680 15 V HA 0.582 4.698 4.120 -0.006 0.000 0.309 15 V C -0.277 175.845 176.094 0.047 0.000 1.052 15 V CA -0.759 61.599 62.300 0.097 0.000 0.908 15 V CB 2.187 34.065 31.823 0.093 0.000 1.001 15 V HN 0.905 nan 8.190 nan 0.000 0.431 16 S N 4.484 120.214 115.700 0.049 0.000 2.449 16 S HA 0.744 5.211 4.470 -0.006 0.000 0.310 16 S C -0.696 173.921 174.600 0.028 0.000 1.096 16 S CA -0.444 57.775 58.200 0.032 0.000 1.095 16 S CB 0.969 64.188 63.200 0.031 0.000 1.007 16 S HN 0.509 nan 8.310 nan 0.000 0.474 17 L N 2.786 124.020 121.223 0.020 0.000 2.354 17 L HA 0.441 4.777 4.340 -0.006 0.000 0.269 17 L C -0.184 176.696 176.870 0.017 0.000 1.005 17 L CA -0.919 53.932 54.840 0.018 0.000 0.819 17 L CB 2.032 44.098 42.059 0.011 0.000 1.311 17 L HN 0.599 nan 8.230 nan 0.000 0.423 18 Q N 1.057 120.870 119.800 0.021 0.000 2.421 18 Q HA -0.037 4.300 4.340 -0.006 0.000 0.255 18 Q C 0.366 176.376 176.000 0.016 0.000 1.013 18 Q CA -0.141 55.675 55.803 0.021 0.000 0.895 18 Q CB 0.783 29.538 28.738 0.028 0.000 1.271 18 Q HN 0.391 nan 8.270 nan 0.000 0.460 19 Q N 2.221 122.029 119.800 0.014 0.000 2.112 19 Q HA -0.268 4.068 4.340 -0.006 0.000 0.206 19 Q C 1.563 177.570 176.000 0.010 0.000 0.987 19 Q CA 2.426 58.235 55.803 0.010 0.000 0.858 19 Q CB -0.139 28.604 28.738 0.008 0.000 0.905 19 Q HN 0.816 nan 8.270 nan 0.000 0.420 20 N N -0.408 118.300 118.700 0.014 0.000 2.188 20 N HA -0.165 4.571 4.740 -0.006 0.000 0.184 20 N C 1.742 177.261 175.510 0.016 0.000 1.018 20 N CA 1.421 54.480 53.050 0.015 0.000 0.858 20 N CB -0.519 37.980 38.487 0.021 0.000 0.989 20 N HN 0.369 nan 8.380 nan 0.000 0.426 21 L N -0.224 121.010 121.223 0.018 0.000 2.131 21 L HA -0.013 4.323 4.340 -0.006 0.000 0.206 21 L C 2.493 179.365 176.870 0.003 0.000 1.087 21 L CA 0.414 55.262 54.840 0.013 0.000 0.767 21 L CB -0.371 41.697 42.059 0.017 0.000 0.917 21 L HN 0.107 nan 8.230 nan 0.000 0.441 22 L N 0.243 121.468 121.223 0.003 0.000 2.046 22 L HA -0.227 4.110 4.340 -0.006 0.000 0.208 22 L C 1.950 178.818 176.870 -0.003 0.000 1.077 22 L CA 1.894 56.733 54.840 -0.002 0.000 0.747 22 L CB -0.574 41.485 42.059 -0.000 0.000 0.896 22 L HN 0.173 nan 8.230 nan 0.000 0.432 23 D N -0.849 119.551 120.400 0.001 0.000 2.144 23 D HA -0.206 4.430 4.640 -0.006 0.000 0.199 23 D C 2.117 178.417 176.300 0.000 0.000 0.984 23 D CA 1.192 55.193 54.000 0.001 0.000 0.834 23 D CB 0.075 40.877 40.800 0.003 0.000 0.955 23 D HN 0.413 nan 8.370 nan 0.000 0.465 24 E N 0.045 120.244 120.200 -0.000 0.000 2.112 24 E HA -0.055 4.291 4.350 -0.006 0.000 0.190 24 E C 1.883 178.477 176.600 -0.011 0.000 0.979 24 E CA 0.257 56.655 56.400 -0.002 0.000 0.814 24 E CB -0.286 29.415 29.700 0.001 0.000 0.762 24 E HN 0.181 nan 8.360 nan 0.000 0.460 25 L N 0.764 121.977 121.223 -0.017 0.000 2.046 25 L HA -0.144 4.192 4.340 -0.006 0.000 0.208 25 L C 1.412 178.266 176.870 -0.027 0.000 1.077 25 L CA 2.045 56.865 54.840 -0.033 0.000 0.747 25 L CB -0.444 41.593 42.059 -0.037 0.000 0.896 25 L HN 0.066 nan 8.230 nan 0.000 0.432 26 D N -0.403 119.990 120.400 -0.013 0.000 2.117 26 D HA -0.182 4.454 4.640 -0.006 0.000 0.197 26 D C 1.928 178.232 176.300 0.006 0.000 0.987 26 D CA 1.610 55.609 54.000 -0.003 0.000 0.829 26 D CB -0.356 40.444 40.800 -0.001 0.000 0.961 26 D HN 0.551 nan 8.370 nan 0.000 0.460 27 N N 0.036 118.739 118.700 0.005 0.000 2.244 27 N HA -0.145 4.592 4.740 -0.006 0.000 0.183 27 N C 1.810 177.331 175.510 0.018 0.000 1.016 27 N CA 0.423 53.480 53.050 0.011 0.000 0.866 27 N CB 0.131 38.623 38.487 0.008 0.000 0.980 27 N HN -0.063 nan 8.380 nan 0.000 0.430 28 R N 1.550 122.054 120.500 0.008 0.000 2.115 28 R HA 0.106 4.442 4.340 -0.006 0.000 0.226 28 R C 1.732 178.062 176.300 0.048 0.000 1.100 28 R CA 0.833 56.940 56.100 0.013 0.000 0.980 28 R CB -0.448 29.837 30.300 -0.025 0.000 0.875 28 R HN 0.211 nan 8.270 nan 0.000 0.445 29 I N -0.094 120.497 120.570 0.036 0.000 2.163 29 I HA -0.290 3.876 4.170 -0.006 0.000 0.243 29 I C 1.943 178.144 176.117 0.141 0.000 1.085 29 I CA 1.434 62.797 61.300 0.106 0.000 1.347 29 I CB -0.191 37.844 38.000 0.059 0.000 1.044 29 I HN 0.130 nan 8.210 nan 0.000 0.408 30 I N 0.365 120.981 120.570 0.077 0.000 2.163 30 I HA -0.266 3.900 4.170 -0.006 0.000 0.240 30 I C 2.460 178.612 176.117 0.058 0.000 1.081 30 I CA 1.432 62.766 61.300 0.058 0.000 1.353 30 I CB -0.380 37.641 38.000 0.034 0.000 1.054 30 I HN 0.054 nan 8.210 nan 0.000 0.407 31 K N 0.558 120.991 120.400 0.055 0.000 2.113 31 K HA -0.186 4.130 4.320 -0.006 0.000 0.208 31 K C 1.404 178.041 176.600 0.063 0.000 1.047 31 K CA 1.687 58.003 56.287 0.048 0.000 0.928 31 K CB -0.214 32.310 32.500 0.041 0.000 0.716 31 K HN 0.247 nan 8.250 nan 0.000 0.446 32 N N -1.246 117.523 118.700 0.115 0.000 2.280 32 N HA 0.067 4.803 4.740 -0.006 0.000 0.192 32 N C 0.267 175.809 175.510 0.052 0.000 1.109 32 N CA 0.771 53.905 53.050 0.139 0.000 0.855 32 N CB 1.446 40.106 38.487 0.288 0.000 0.974 32 N HN 0.310 nan 8.380 nan 0.000 0.482 33 G N -0.183 108.646 108.800 0.047 0.000 2.142 33 G HA2 -0.281 3.675 3.960 -0.006 0.000 0.225 33 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.225 33 G C -0.437 174.363 174.900 -0.167 0.000 1.015 33 G CA -0.339 44.724 45.100 -0.062 0.000 0.716 33 G HN 0.263 nan 8.290 nan 0.000 0.508 34 Y N 0.252 120.550 120.300 -0.004 0.000 2.299 34 Y HA 0.473 5.019 4.550 -0.006 0.000 0.335 34 Y C 1.845 177.740 175.900 -0.007 0.000 1.287 34 Y CA 0.560 58.656 58.100 -0.006 0.000 1.424 34 Y CB 1.337 39.793 38.460 -0.006 0.000 1.326 34 Y HN 0.071 nan 8.280 nan 0.000 0.567 35 S N -0.611 115.168 115.700 0.133 0.000 2.502 35 S HA 0.117 4.583 4.470 -0.006 0.000 0.215 35 S C -0.277 174.361 174.600 0.064 0.000 1.009 35 S CA 0.308 58.547 58.200 0.065 0.000 0.908 35 S CB 0.043 63.263 63.200 0.033 0.000 0.801 35 S HN 0.613 nan 8.310 nan 0.000 0.505 36 S N -0.103 115.650 115.700 0.089 0.000 2.567 36 S HA 0.494 4.960 4.470 -0.006 0.000 0.270 36 S C 0.119 174.733 174.600 0.025 0.000 1.152 36 S CA -1.000 57.225 58.200 0.042 0.000 0.835 36 S CB 1.326 64.537 63.200 0.019 0.000 1.115 36 S HN 0.055 nan 8.310 nan 0.000 0.459 37 R N 1.018 121.512 120.500 -0.010 0.000 2.094 37 R HA -0.113 4.223 4.340 -0.006 0.000 0.239 37 R C 2.493 178.758 176.300 -0.059 0.000 1.137 37 R CA 1.948 58.022 56.100 -0.042 0.000 0.943 37 R CB -0.905 29.369 30.300 -0.044 0.000 0.850 37 R HN 0.737 nan 8.270 nan 0.000 0.433 38 S N 0.564 116.229 115.700 -0.059 0.000 2.365 38 S HA -0.248 4.218 4.470 -0.006 0.000 0.225 38 S C 1.971 176.544 174.600 -0.043 0.000 1.039 38 S CA 1.815 59.966 58.200 -0.081 0.000 1.033 38 S CB -0.129 63.022 63.200 -0.083 0.000 0.887 38 S HN 0.433 nan 8.310 nan 0.000 0.447 39 E N -0.275 119.927 120.200 0.004 0.000 2.047 39 E HA -0.148 4.199 4.350 -0.006 0.000 0.191 39 E C 2.178 178.800 176.600 0.037 0.000 0.987 39 E CA 1.312 57.750 56.400 0.064 0.000 0.799 39 E CB -0.298 29.487 29.700 0.143 0.000 0.752 39 E HN 0.501 nan 8.360 nan 0.000 0.449 40 L N 0.687 121.854 121.223 -0.093 0.000 2.056 40 L HA -0.112 4.225 4.340 -0.006 0.000 0.207 40 L C 2.231 178.967 176.870 -0.223 0.000 1.078 40 L CA 1.266 55.854 54.840 -0.420 0.000 0.749 40 L CB -0.393 41.294 42.059 -0.620 0.000 0.901 40 L HN 0.033 nan 8.230 nan 0.000 0.433 41 V N 0.000 119.840 119.914 -0.124 0.000 2.358 41 V HA -0.255 3.861 4.120 -0.006 0.000 0.246 41 V C 2.762 178.845 176.094 -0.018 0.000 1.047 41 V CA 1.943 64.203 62.300 -0.067 0.000 1.035 41 V CB -0.728 31.066 31.823 -0.049 0.000 0.658 41 V HN 0.534 nan 8.190 nan 0.000 0.452 42 R N 0.379 120.875 120.500 -0.007 0.000 2.094 42 R HA -0.247 4.089 4.340 -0.006 0.000 0.239 42 R C 1.975 178.295 176.300 0.032 0.000 1.137 42 R CA 2.535 58.655 56.100 0.034 0.000 0.943 42 R CB -0.444 29.875 30.300 0.033 0.000 0.850 42 R HN 0.495 nan 8.270 nan 0.000 0.433 43 D N -0.214 120.198 120.400 0.020 0.000 2.178 43 D HA -0.148 4.488 4.640 -0.006 0.000 0.201 43 D C 1.878 178.180 176.300 0.003 0.000 0.980 43 D CA 1.411 55.432 54.000 0.034 0.000 0.842 43 D CB -0.019 40.833 40.800 0.086 0.000 0.948 43 D HN 0.335 nan 8.370 nan 0.000 0.472 44 M N -0.379 119.201 119.600 -0.034 0.000 2.077 44 M HA -0.064 4.412 4.480 -0.006 0.000 0.261 44 M C 2.129 178.428 176.300 -0.002 0.000 1.070 44 M CA 1.046 56.328 55.300 -0.030 0.000 1.125 44 M CB -0.163 32.406 32.600 -0.052 0.000 1.339 44 M HN -0.007 nan 8.290 nan 0.000 0.409 45 I N -0.263 120.317 120.570 0.017 0.000 2.091 45 I HA -0.383 3.783 4.170 -0.006 0.000 0.239 45 I C 2.654 178.786 176.117 0.025 0.000 1.061 45 I CA 1.586 62.906 61.300 0.032 0.000 1.317 45 I CB -0.566 37.475 38.000 0.070 0.000 1.031 45 I HN 0.315 nan 8.210 nan 0.000 0.401 46 R N 0.627 121.146 120.500 0.032 0.000 2.154 46 R HA -0.261 4.075 4.340 -0.006 0.000 0.248 46 R C 2.117 178.429 176.300 0.019 0.000 1.155 46 R CA 2.030 58.147 56.100 0.028 0.000 0.979 46 R CB -0.123 30.198 30.300 0.035 0.000 0.869 46 R HN 0.437 nan 8.270 nan 0.000 0.452 47 E N -0.608 119.601 120.200 0.015 0.000 2.086 47 E HA -0.104 4.242 4.350 -0.006 0.000 0.190 47 E C 2.306 178.908 176.600 0.004 0.000 0.975 47 E CA 1.301 57.707 56.400 0.011 0.000 0.813 47 E CB 0.090 29.796 29.700 0.009 0.000 0.768 47 E HN 0.368 nan 8.360 nan 0.000 0.457 48 K N 1.043 121.443 120.400 0.001 0.000 2.044 48 K HA -0.117 4.199 4.320 -0.006 0.000 0.210 48 K C 1.449 178.046 176.600 -0.004 0.000 1.049 48 K CA 1.666 57.951 56.287 -0.004 0.000 0.927 48 K CB -1.524 30.970 32.500 -0.010 0.000 0.713 48 K HN 0.156 nan 8.250 nan 0.000 0.443 49 L N 1.704 122.926 121.223 -0.001 0.000 2.544 49 L HA 0.284 4.621 4.340 -0.006 0.000 0.240 49 L C -0.532 176.338 176.870 0.000 0.000 1.421 49 L CA -0.266 54.573 54.840 -0.002 0.000 1.206 49 L CB -0.884 41.175 42.059 -0.000 0.000 1.463 49 L HN 0.188 nan 8.230 nan 0.000 0.437 59 P HA 0.305 nan 4.420 nan 0.000 0.271 59 P C -1.438 175.648 177.300 -0.356 0.000 1.216 59 P CA 0.337 63.194 63.100 -0.405 0.000 0.776 59 P CB 0.778 32.109 31.700 -0.615 0.000 0.881 60 N N 0.010 118.481 118.700 -0.382 0.000 3.039 60 N HA 0.177 4.913 4.740 -0.006 0.000 0.257 60 N C -0.400 175.137 175.510 0.044 0.000 1.497 60 N CA -0.697 52.323 53.050 -0.049 0.000 0.861 60 N CB -0.125 38.359 38.487 -0.006 0.000 1.479 60 N HN -0.023 nan 8.380 nan 0.000 0.547 61 D N -0.625 119.870 120.400 0.158 0.000 2.349 61 D HA 0.032 4.668 4.640 -0.006 0.000 0.224 61 D C -0.425 175.920 176.300 0.075 0.000 1.029 61 D CA 0.524 54.615 54.000 0.151 0.000 0.879 61 D CB -0.028 40.849 40.800 0.128 0.000 0.906 61 D HN 0.401 nan 8.370 nan 0.000 0.528 62 E N 0.454 120.677 120.200 0.039 0.000 2.373 62 E HA 0.099 4.445 4.350 -0.006 0.000 0.267 62 E C 0.095 176.711 176.600 0.027 0.000 1.032 62 E CA 0.011 56.425 56.400 0.024 0.000 0.889 62 E CB 0.972 30.676 29.700 0.007 0.000 0.984 62 E HN -0.159 nan 8.360 nan 0.000 0.425 63 S N 1.555 117.276 115.700 0.035 0.000 2.531 63 S HA 0.180 4.646 4.470 -0.006 0.000 0.279 63 S C -0.284 174.347 174.600 0.052 0.000 1.305 63 S CA -0.205 58.022 58.200 0.046 0.000 1.058 63 S CB 0.254 63.486 63.200 0.053 0.000 0.899 63 S HN 0.228 nan 8.310 nan 0.000 0.493 64 K N 2.374 122.806 120.400 0.053 0.000 2.435 64 K HA 0.556 4.872 4.320 -0.006 0.000 0.251 64 K C -0.930 175.707 176.600 0.063 0.000 0.954 64 K CA -0.655 55.675 56.287 0.071 0.000 0.820 64 K CB 1.760 34.285 32.500 0.043 0.000 1.292 64 K HN 0.500 nan 8.250 nan 0.000 0.436 65 I N 1.436 122.049 120.570 0.071 0.000 2.472 65 I HA 0.588 4.755 4.170 -0.006 0.000 0.290 65 I C -0.970 175.140 176.117 -0.012 0.000 1.016 65 I CA 0.250 61.554 61.300 0.007 0.000 1.348 65 I CB 0.954 38.920 38.000 -0.057 0.000 1.417 65 I HN 0.732 nan 8.210 nan 0.000 0.521 66 A N 6.011 128.815 122.820 -0.027 0.000 2.566 66 A HA 0.859 5.175 4.320 -0.006 0.000 0.292 66 A C -1.724 175.838 177.584 -0.037 0.000 1.112 66 A CA -0.590 51.430 52.037 -0.027 0.000 0.707 66 A CB 1.745 20.736 19.000 -0.015 0.000 1.302 66 A HN 0.463 nan 8.150 nan 0.000 0.409 67 V N 1.197 121.092 119.914 -0.030 0.000 2.577 67 V HA 0.432 4.549 4.120 -0.006 0.000 0.303 67 V C -0.725 175.362 176.094 -0.011 0.000 1.042 67 V CA -0.255 62.029 62.300 -0.028 0.000 0.872 67 V CB 1.512 33.316 31.823 -0.031 0.000 0.998 67 V HN 0.749 nan 8.190 nan 0.000 0.423 68 L N 4.810 126.030 121.223 -0.007 0.000 2.295 68 L HA 0.643 4.979 4.340 -0.006 0.000 0.285 68 L C -0.676 176.213 176.870 0.030 0.000 1.035 68 L CA -0.747 54.103 54.840 0.017 0.000 0.806 68 L CB 1.996 44.063 42.059 0.013 0.000 1.214 68 L HN 0.385 nan 8.230 nan 0.000 0.426 69 V N 4.715 124.679 119.914 0.084 0.000 2.357 69 V HA 0.397 4.513 4.120 -0.006 0.000 0.284 69 V C -0.180 176.036 176.094 0.204 0.000 1.018 69 V CA -0.566 61.810 62.300 0.127 0.000 0.841 69 V CB 1.894 33.812 31.823 0.157 0.000 0.991 69 V HN 0.404 nan 8.190 nan 0.000 0.437 70 V N 6.587 126.552 119.914 0.085 0.000 2.444 70 V HA 0.520 4.637 4.120 -0.006 0.000 0.294 70 V C -0.214 175.821 176.094 -0.098 0.000 1.022 70 V CA -0.455 61.854 62.300 0.015 0.000 0.850 70 V CB 1.990 33.834 31.823 0.036 0.000 0.992 70 V HN 0.672 nan 8.190 nan 0.000 0.426 71 I N 6.242 126.530 120.570 -0.469 0.000 2.354 71 I HA 0.557 4.723 4.170 -0.006 0.000 0.292 71 I C -0.721 175.266 176.117 -0.218 0.000 0.989 71 I CA -0.559 60.465 61.300 -0.459 0.000 1.188 71 I CB 1.236 38.766 38.000 -0.783 0.000 1.342 71 I HN 0.787 nan 8.210 nan 0.000 0.457 72 Y N 2.902 123.076 120.300 -0.210 0.000 2.588 72 Y HA 0.501 5.047 4.550 -0.006 0.000 0.343 72 Y C -0.703 175.145 175.900 -0.086 0.000 1.065 72 Y CA -1.632 56.389 58.100 -0.132 0.000 1.038 72 Y CB 0.749 39.158 38.460 -0.085 0.000 1.297 72 Y HN 0.396 nan 8.280 nan 0.000 0.467 73 D N 1.866 122.306 120.400 0.066 0.000 2.382 73 D HA -0.034 4.602 4.640 -0.006 0.000 0.259 73 D C 1.083 177.400 176.300 0.029 0.000 1.224 73 D CA 0.703 54.711 54.000 0.013 0.000 0.894 73 D CB 0.278 41.113 40.800 0.058 0.000 1.127 73 D HN 0.870 nan 8.370 nan 0.000 0.487 74 H N 3.847 122.772 119.070 -0.242 0.000 2.422 74 H HA -0.142 4.410 4.556 -0.007 0.000 0.298 74 H C 0.644 175.920 175.328 -0.086 0.000 1.098 74 H CA 1.509 57.406 56.048 -0.252 0.000 1.315 74 H CB 0.401 29.925 29.762 -0.397 0.000 1.382 74 H HN 0.669 nan 8.280 nan 0.000 0.523 75 H N -0.579 118.477 119.070 -0.023 0.000 2.548 75 H HA 0.011 4.563 4.556 -0.006 0.000 0.265 75 H C 0.725 176.033 175.328 -0.032 0.000 0.969 75 H CA -0.239 55.771 56.048 -0.063 0.000 1.155 75 H CB 0.391 30.172 29.762 0.031 0.000 1.394 75 H HN 0.198 nan 8.280 nan 0.000 0.570 76 Q N 2.139 121.996 119.800 0.095 0.000 2.281 76 Q HA 0.075 4.411 4.340 -0.006 0.000 0.267 76 Q C -0.438 175.586 176.000 0.039 0.000 1.053 76 Q CA -0.119 55.728 55.803 0.073 0.000 0.905 76 Q CB 0.326 29.112 28.738 0.080 0.000 1.195 76 Q HN 0.279 nan 8.270 nan 0.000 0.398 77 R N 3.296 123.811 120.500 0.025 0.000 2.490 77 R HA 0.095 4.431 4.340 -0.006 0.000 0.278 77 R C 0.070 176.371 176.300 0.001 0.000 1.069 77 R CA -0.343 55.760 56.100 0.006 0.000 1.080 77 R CB 0.698 30.999 30.300 0.002 0.000 1.030 77 R HN 0.784 nan 8.270 nan 0.000 0.491 78 E N 0.411 120.606 120.200 -0.008 0.000 3.680 78 E HA -0.258 4.088 4.350 -0.006 0.000 0.309 78 E C 0.922 177.507 176.600 -0.025 0.000 0.793 78 E CA 0.861 57.251 56.400 -0.016 0.000 1.083 78 E CB -0.867 28.825 29.700 -0.013 0.000 1.548 78 E HN 0.497 nan 8.360 nan 0.000 0.456 79 L N 1.694 122.903 121.223 -0.023 0.000 2.027 79 L HA -0.025 4.311 4.340 -0.006 0.000 0.206 79 L C 2.014 178.815 176.870 -0.114 0.000 1.074 79 L CA 2.697 57.503 54.840 -0.058 0.000 0.745 79 L CB -0.746 41.294 42.059 -0.032 0.000 0.898 79 L HN 0.280 nan 8.230 nan 0.000 0.433 80 N N -1.039 117.602 118.700 -0.098 0.000 2.069 80 N HA -0.299 4.438 4.740 -0.006 0.000 0.191 80 N C 1.908 177.378 175.510 -0.067 0.000 1.031 80 N CA 1.447 54.434 53.050 -0.107 0.000 0.852 80 N CB 0.019 38.469 38.487 -0.060 0.000 1.018 80 N HN 0.455 nan 8.380 nan 0.000 0.423 81 Q N 1.482 121.253 119.800 -0.049 0.000 2.029 81 Q HA -0.172 4.164 4.340 -0.006 0.000 0.209 81 Q C 2.011 177.989 176.000 -0.037 0.000 0.999 81 Q CA 1.887 57.666 55.803 -0.040 0.000 0.857 81 Q CB -0.269 28.448 28.738 -0.036 0.000 0.926 81 Q HN 0.305 nan 8.270 nan 0.000 0.415 82 R N -0.731 119.745 120.500 -0.040 0.000 2.103 82 R HA -0.142 4.194 4.340 -0.006 0.000 0.242 82 R C 2.506 178.786 176.300 -0.033 0.000 1.142 82 R CA 1.934 58.014 56.100 -0.034 0.000 0.960 82 R CB -0.404 29.875 30.300 -0.035 0.000 0.858 82 R HN 0.423 nan 8.270 nan 0.000 0.439 83 M N 0.030 119.594 119.600 -0.059 0.000 2.117 83 M HA -0.157 4.319 4.480 -0.006 0.000 0.262 83 M C 2.309 178.612 176.300 0.005 0.000 1.065 83 M CA 1.649 56.917 55.300 -0.054 0.000 1.114 83 M CB -0.330 32.196 32.600 -0.123 0.000 1.361 83 M HN 0.132 nan 8.290 nan 0.000 0.408 84 I N 0.345 120.929 120.570 0.024 0.000 2.179 84 I HA -0.311 3.855 4.170 -0.006 0.000 0.242 84 I C 1.946 178.143 176.117 0.134 0.000 1.088 84 I CA 1.231 62.591 61.300 0.100 0.000 1.357 84 I CB -0.561 37.476 38.000 0.063 0.000 1.051 84 I HN 0.243 nan 8.210 nan 0.000 0.409 85 D N 1.009 121.433 120.400 0.039 0.000 2.116 85 D HA -0.188 4.448 4.640 -0.006 0.000 0.193 85 D C 2.218 178.564 176.300 0.077 0.000 0.998 85 D CA 1.513 55.534 54.000 0.035 0.000 0.836 85 D CB -0.314 40.483 40.800 -0.005 0.000 0.951 85 D HN 0.323 nan 8.370 nan 0.000 0.449 86 I N 0.727 121.326 120.570 0.048 0.000 2.208 86 I HA -0.300 3.866 4.170 -0.006 0.000 0.245 86 I C 2.513 178.663 176.117 0.054 0.000 1.097 86 I CA 1.171 62.495 61.300 0.041 0.000 1.363 86 I CB -0.162 37.847 38.000 0.016 0.000 1.051 86 I HN 0.013 nan 8.210 nan 0.000 0.413 87 Q N -0.397 119.440 119.800 0.062 0.000 2.050 87 Q HA -0.228 4.108 4.340 -0.006 0.000 0.202 87 Q C 2.278 178.294 176.000 0.027 0.000 0.980 87 Q CA 1.453 57.278 55.803 0.036 0.000 0.840 87 Q CB -0.237 28.518 28.738 0.029 0.000 0.898 87 Q HN 0.612 nan 8.270 nan 0.000 0.424 88 H N -0.369 118.710 119.070 0.014 0.000 2.321 88 H HA -0.087 4.466 4.556 -0.005 0.000 0.300 88 H C 2.022 177.363 175.328 0.022 0.000 1.087 88 H CA 1.390 57.450 56.048 0.021 0.000 1.319 88 H CB 0.075 29.846 29.762 0.015 0.000 1.379 88 H HN 0.315 nan 8.280 nan 0.000 0.501 89 A N 0.811 123.712 122.820 0.136 0.000 2.015 89 A HA -0.074 4.242 4.320 -0.006 0.000 0.219 89 A C 1.685 179.301 177.584 0.053 0.000 1.163 89 A CA 0.477 52.561 52.037 0.078 0.000 0.646 89 A CB -0.307 18.727 19.000 0.057 0.000 0.806 89 A HN 0.267 nan 8.150 nan 0.000 0.448 90 S N -0.550 115.178 115.700 0.046 0.000 2.558 90 S HA 0.303 4.769 4.470 -0.006 0.000 0.288 90 S C 1.384 176.006 174.600 0.038 0.000 1.318 90 S CA 0.104 58.326 58.200 0.037 0.000 1.056 90 S CB 0.984 64.202 63.200 0.029 0.000 0.853 90 S HN 0.535 nan 8.310 nan 0.000 0.505 91 G N 2.666 111.490 108.800 0.040 0.000 2.650 91 G HA2 0.056 4.012 3.960 -0.006 0.000 0.214 91 G HA3 0.056 4.012 3.960 -0.006 0.000 0.214 91 G C 0.752 175.683 174.900 0.052 0.000 1.136 91 G CA 0.644 45.769 45.100 0.042 0.000 0.789 91 G HN 0.946 nan 8.290 nan 0.000 0.536 92 T N -2.613 111.974 114.554 0.055 0.000 2.856 92 T HA 0.166 4.512 4.350 -0.006 0.000 0.306 92 T C -0.107 174.655 174.700 0.103 0.000 1.062 92 T CA -0.558 61.583 62.100 0.068 0.000 1.083 92 T CB 1.047 69.940 68.868 0.042 0.000 0.984 92 T HN 0.260 nan 8.240 nan 0.000 0.542 93 H N 1.389 120.452 119.070 -0.012 0.000 2.685 93 H HA 0.447 5.005 4.556 0.005 0.000 0.286 93 H C -0.992 174.317 175.328 -0.032 0.000 1.102 93 H CA -0.915 55.118 56.048 -0.025 0.000 1.254 93 H CB 0.613 30.367 29.762 -0.014 0.000 1.397 93 H HN 0.426 nan 8.280 nan 0.000 0.473 94 V N 8.046 127.875 119.914 -0.141 0.000 2.427 94 V HA -0.027 4.089 4.120 -0.006 0.000 0.268 94 V C 1.327 177.231 176.094 -0.317 0.000 1.046 94 V CA 0.015 62.203 62.300 -0.188 0.000 0.970 94 V CB 1.070 32.823 31.823 -0.116 0.000 1.001 94 V HN 0.833 nan 8.190 nan 0.000 0.476 95 L N 4.462 125.497 121.223 -0.313 0.000 2.162 95 L HA 0.151 4.487 4.340 -0.006 0.000 0.205 95 L C 0.858 177.637 176.870 -0.153 0.000 1.086 95 L CA 0.766 55.428 54.840 -0.296 0.000 0.778 95 L CB 0.108 42.027 42.059 -0.233 0.000 0.928 95 L HN 0.882 nan 8.230 nan 0.000 0.446 96 C N -4.076 115.158 119.300 -0.110 0.000 3.253 96 C HA 0.611 5.067 4.460 -0.006 0.000 0.342 96 C C -0.452 174.511 174.990 -0.046 0.000 1.306 96 C CA -0.951 58.032 59.018 -0.059 0.000 1.207 96 C CB 1.350 29.067 27.740 -0.038 0.000 1.479 96 C HN 0.020 nan 8.230 nan 0.000 0.469 97 T N 1.487 116.034 114.554 -0.012 0.000 2.893 97 T HA 0.822 5.168 4.350 -0.006 0.000 0.293 97 T C -0.645 174.065 174.700 0.017 0.000 1.027 97 T CA -0.182 61.905 62.100 -0.022 0.000 0.988 97 T CB 2.000 70.881 68.868 0.022 0.000 1.043 97 T HN 0.958 nan 8.240 nan 0.000 0.461 98 T N 3.164 117.681 114.554 -0.062 0.000 2.916 98 T HA 0.502 4.848 4.350 -0.006 0.000 0.298 98 T C -1.172 173.480 174.700 -0.080 0.000 1.031 98 T CA -0.743 61.364 62.100 0.013 0.000 0.993 98 T CB 0.960 69.829 68.868 0.002 0.000 1.045 98 T HN 0.562 nan 8.240 nan 0.000 0.454 99 H N 2.251 121.350 119.070 0.050 0.000 2.679 99 H HA 0.679 5.231 4.556 -0.007 0.000 0.360 99 H C -0.414 174.938 175.328 0.040 0.000 1.105 99 H CA -0.745 55.337 56.048 0.055 0.000 1.196 99 H CB 2.404 32.217 29.762 0.084 0.000 1.636 99 H HN 0.630 nan 8.280 nan 0.000 0.531 100 I N -1.386 119.253 120.570 0.115 0.000 3.174 100 I HA 0.436 4.602 4.170 -0.006 0.000 0.313 100 I C -0.962 175.157 176.117 0.003 0.000 1.155 100 I CA -1.183 60.178 61.300 0.102 0.000 0.977 100 I CB 2.439 40.474 38.000 0.057 0.000 1.248 100 I HN 0.381 nan 8.210 nan 0.000 0.453 101 H N 2.601 121.621 119.070 -0.083 0.000 2.562 101 H HA 0.458 5.010 4.556 -0.006 0.000 0.314 101 H C 0.376 175.619 175.328 -0.142 0.000 1.079 101 H CA -0.397 55.550 56.048 -0.168 0.000 1.349 101 H CB 1.784 31.417 29.762 -0.216 0.000 1.432 101 H HN 0.612 nan 8.280 nan 0.000 0.479 102 M N 1.257 120.809 119.600 -0.080 0.000 2.191 102 M HA 0.045 4.521 4.480 -0.006 0.000 0.262 102 M C -0.111 176.158 176.300 -0.052 0.000 1.083 102 M CA 1.261 56.525 55.300 -0.060 0.000 1.154 102 M CB 0.216 32.766 32.600 -0.082 0.000 1.344 102 M HN 0.704 nan 8.290 nan 0.000 0.431 103 D N -2.117 118.232 120.400 -0.085 0.000 3.009 103 D HA 0.340 4.976 4.640 -0.006 0.000 0.318 103 D C 0.431 176.624 176.300 -0.177 0.000 1.273 103 D CA -0.050 53.899 54.000 -0.085 0.000 1.001 103 D CB 0.267 41.052 40.800 -0.025 0.000 1.411 103 D HN -0.023 nan 8.370 nan 0.000 0.577 104 E N -1.468 118.588 120.200 -0.239 0.000 2.435 104 E HA 0.032 4.378 4.350 -0.006 0.000 0.195 104 E C 1.298 177.598 176.600 -0.500 0.000 1.029 104 E CA 1.024 57.208 56.400 -0.359 0.000 0.865 104 E CB -1.040 28.481 29.700 -0.298 0.000 0.833 104 E HN 0.605 nan 8.360 nan 0.000 0.510 105 H N -0.516 118.456 119.070 -0.162 0.000 2.520 105 H HA 0.245 4.797 4.556 -0.006 0.000 0.279 105 H C 0.323 175.510 175.328 -0.234 0.000 0.990 105 H CA 0.439 56.352 56.048 -0.224 0.000 1.288 105 H CB 0.699 30.406 29.762 -0.093 0.000 1.446 105 H HN 0.163 nan 8.280 nan 0.000 0.538 106 N N 0.139 118.749 118.700 -0.149 0.000 2.238 106 N HA 0.288 5.024 4.740 -0.006 0.000 0.302 106 N C -1.340 173.946 175.510 -0.373 0.000 1.072 106 N CA -0.308 52.601 53.050 -0.234 0.000 0.792 106 N CB 2.557 40.947 38.487 -0.161 0.000 1.425 106 N HN 0.046 nan 8.380 nan 0.000 0.478 107 C N 1.245 120.196 119.300 -0.582 0.000 2.529 107 C HA 0.628 5.084 4.460 -0.006 0.000 0.329 107 C C 0.141 174.811 174.990 -0.532 0.000 1.194 107 C CA -0.753 57.876 59.018 -0.649 0.000 1.779 107 C CB 1.276 28.446 27.740 -0.950 0.000 2.322 107 C HN 0.631 nan 8.230 nan 0.000 0.500 108 L N 2.616 123.671 121.223 -0.280 0.000 2.362 108 L HA 0.629 4.965 4.340 -0.006 0.000 0.275 108 L C -0.381 176.451 176.870 -0.064 0.000 0.998 108 L CA 0.094 54.847 54.840 -0.145 0.000 0.820 108 L CB 1.201 43.208 42.059 -0.087 0.000 1.270 108 L HN 0.887 nan 8.230 nan 0.000 0.415 109 E N 3.099 123.282 120.200 -0.029 0.000 2.266 109 E HA 0.523 4.869 4.350 -0.006 0.000 0.268 109 E C -1.519 175.025 176.600 -0.093 0.000 0.879 109 E CA -0.674 55.643 56.400 -0.138 0.000 0.762 109 E CB 2.100 31.638 29.700 -0.270 0.000 1.199 109 E HN 0.586 nan 8.360 nan 0.000 0.422 110 T N 1.680 116.167 114.554 -0.112 0.000 2.823 110 T HA 0.607 4.954 4.350 -0.006 0.000 0.279 110 T C -0.088 174.560 174.700 -0.088 0.000 0.998 110 T CA -0.750 61.309 62.100 -0.067 0.000 0.994 110 T CB 0.545 69.389 68.868 -0.040 0.000 0.960 110 T HN 0.426 nan 8.240 nan 0.000 0.448 111 I N 3.563 124.095 120.570 -0.064 0.000 2.406 111 I HA 0.450 4.617 4.170 -0.006 0.000 0.290 111 I C -0.424 175.660 176.117 -0.055 0.000 0.999 111 I CA -1.126 60.136 61.300 -0.063 0.000 1.124 111 I CB 1.739 39.706 38.000 -0.055 0.000 1.289 111 I HN 0.574 nan 8.210 nan 0.000 0.441 112 I N 7.618 128.149 120.570 -0.066 0.000 2.354 112 I HA 0.528 4.694 4.170 -0.006 0.000 0.292 112 I C -0.537 175.526 176.117 -0.091 0.000 0.989 112 I CA -0.671 60.586 61.300 -0.071 0.000 1.188 112 I CB 1.448 39.404 38.000 -0.073 0.000 1.342 112 I HN 0.438 nan 8.210 nan 0.000 0.457 113 L N 3.477 124.654 121.223 -0.078 0.000 2.479 113 L HA 0.692 5.028 4.340 -0.006 0.000 0.255 113 L C -1.282 175.561 176.870 -0.045 0.000 1.026 113 L CA -0.775 54.017 54.840 -0.080 0.000 0.842 113 L CB 2.093 44.121 42.059 -0.051 0.000 1.444 113 L HN 0.463 nan 8.230 nan 0.000 0.409 114 Q N -0.067 119.722 119.800 -0.017 0.000 2.353 114 Q HA 0.848 5.184 4.340 -0.006 0.000 0.268 114 Q C -0.635 175.404 176.000 0.065 0.000 1.045 114 Q CA -0.325 55.503 55.803 0.042 0.000 0.811 114 Q CB 2.448 31.243 28.738 0.095 0.000 1.305 114 Q HN 1.088 nan 8.270 nan 0.000 0.447 115 G N 1.472 110.304 108.800 0.054 0.000 2.430 115 G HA2 0.224 4.180 3.960 -0.006 0.000 0.300 115 G HA3 0.224 4.180 3.960 -0.006 0.000 0.300 115 G C -1.572 173.355 174.900 0.045 0.000 1.330 115 G CA -0.859 44.276 45.100 0.057 0.000 0.813 115 G HN 0.679 nan 8.290 nan 0.000 0.487 116 N N -0.937 117.797 118.700 0.056 0.000 2.379 116 N HA 0.343 5.079 4.740 -0.006 0.000 0.260 116 N C 1.257 176.761 175.510 -0.010 0.000 1.254 116 N CA 0.409 53.485 53.050 0.043 0.000 0.958 116 N CB 1.031 39.581 38.487 0.106 0.000 1.208 116 N HN 0.246 nan 8.380 nan 0.000 0.532 117 S N -0.894 114.726 115.700 -0.132 0.000 2.399 117 S HA -0.024 4.442 4.470 -0.006 0.000 0.231 117 S C 1.324 175.771 174.600 -0.256 0.000 1.022 117 S CA 0.952 58.994 58.200 -0.263 0.000 0.983 117 S CB -0.686 62.236 63.200 -0.464 0.000 0.803 117 S HN 0.526 nan 8.310 nan 0.000 0.480 118 F N 1.589 121.545 119.950 0.009 0.000 2.187 118 F HA 0.023 4.545 4.527 -0.009 0.000 0.295 118 F C 2.463 178.268 175.800 0.009 0.000 1.091 118 F CA 0.703 58.707 58.000 0.007 0.000 1.308 118 F CB -0.457 38.547 39.000 0.006 0.000 1.030 118 F HN 0.158 nan 8.300 nan 0.000 0.487 119 E N 0.745 121.062 120.200 0.194 0.000 2.077 119 E HA -0.189 4.157 4.350 -0.006 0.000 0.193 119 E C 2.230 178.870 176.600 0.067 0.000 0.989 119 E CA 1.447 57.915 56.400 0.112 0.000 0.800 119 E CB -0.280 29.477 29.700 0.095 0.000 0.746 119 E HN 0.414 nan 8.360 nan 0.000 0.452 120 I N 1.067 121.662 120.570 0.041 0.000 2.226 120 I HA -0.304 3.862 4.170 -0.006 0.000 0.245 120 I C 2.814 178.940 176.117 0.015 0.000 1.100 120 I CA 1.182 62.492 61.300 0.017 0.000 1.374 120 I CB -0.246 37.752 38.000 -0.004 0.000 1.057 120 I HN 0.161 nan 8.210 nan 0.000 0.413 121 Q N 1.064 120.871 119.800 0.012 0.000 2.084 121 Q HA -0.238 4.098 4.340 -0.006 0.000 0.202 121 Q C 2.438 178.459 176.000 0.036 0.000 0.978 121 Q CA 1.465 57.277 55.803 0.015 0.000 0.844 121 Q CB -0.011 28.731 28.738 0.006 0.000 0.898 121 Q HN 0.368 nan 8.270 nan 0.000 0.426 122 R N 0.058 120.591 120.500 0.055 0.000 2.073 122 R HA -0.166 4.170 4.340 -0.006 0.000 0.234 122 R C 2.480 178.802 176.300 0.036 0.000 1.134 122 R CA 1.353 57.484 56.100 0.051 0.000 0.952 122 R CB -0.458 29.880 30.300 0.063 0.000 0.850 122 R HN 0.319 nan 8.270 nan 0.000 0.433 123 L N 1.591 122.833 121.223 0.033 0.000 2.013 123 L HA -0.268 4.068 4.340 -0.006 0.000 0.212 123 L C 2.505 179.387 176.870 0.019 0.000 1.073 123 L CA 1.968 56.821 54.840 0.022 0.000 0.753 123 L CB -0.691 41.379 42.059 0.018 0.000 0.890 123 L HN 0.243 nan 8.230 nan 0.000 0.432 124 Q N -0.837 118.975 119.800 0.020 0.000 2.061 124 Q HA -0.231 4.105 4.340 -0.006 0.000 0.204 124 Q C 2.233 178.250 176.000 0.028 0.000 0.984 124 Q CA 2.353 58.170 55.803 0.024 0.000 0.846 124 Q CB -0.214 28.537 28.738 0.021 0.000 0.902 124 Q HN 0.649 nan 8.270 nan 0.000 0.421 125 L N 0.100 121.339 121.223 0.027 0.000 2.072 125 L HA -0.124 4.212 4.340 -0.006 0.000 0.205 125 L C 2.372 179.256 176.870 0.024 0.000 1.079 125 L CA 1.068 55.925 54.840 0.028 0.000 0.752 125 L CB -0.426 41.650 42.059 0.028 0.000 0.906 125 L HN 0.266 nan 8.230 nan 0.000 0.436 126 E N 0.520 120.733 120.200 0.021 0.000 2.065 126 E HA -0.282 4.064 4.350 -0.006 0.000 0.201 126 E C 2.213 178.818 176.600 0.008 0.000 1.016 126 E CA 1.674 58.083 56.400 0.015 0.000 0.818 126 E CB -0.211 29.498 29.700 0.015 0.000 0.749 126 E HN 0.449 nan 8.360 nan 0.000 0.453 127 I N 0.529 121.102 120.570 0.006 0.000 2.286 127 I HA -0.144 4.022 4.170 -0.006 0.000 0.245 127 I C 2.508 178.628 176.117 0.005 0.000 1.104 127 I CA 1.105 62.401 61.300 -0.007 0.000 1.397 127 I CB -0.342 37.649 38.000 -0.015 0.000 1.072 127 I HN 0.152 nan 8.210 nan 0.000 0.417 128 G N 0.044 108.859 108.800 0.026 0.000 2.432 128 G HA2 -0.184 3.772 3.960 -0.006 0.000 0.219 128 G HA3 -0.184 3.772 3.960 -0.006 0.000 0.219 128 G C 1.627 176.549 174.900 0.037 0.000 1.135 128 G CA 0.779 45.906 45.100 0.045 0.000 0.767 128 G HN 0.516 nan 8.290 nan 0.000 0.550 129 G N -0.160 108.656 108.800 0.026 0.000 2.985 129 G HA2 0.306 4.262 3.960 -0.006 0.000 0.209 129 G HA3 0.306 4.262 3.960 -0.006 0.000 0.209 129 G C 0.604 175.513 174.900 0.016 0.000 1.165 129 G CA -0.506 44.608 45.100 0.023 0.000 0.776 129 G HN 0.363 nan 8.290 nan 0.000 0.541 130 L N 0.808 122.036 121.223 0.009 0.000 2.426 130 L HA 0.240 4.576 4.340 -0.006 0.000 0.271 130 L C 1.125 178.001 176.870 0.010 0.000 1.169 130 L CA -0.691 54.150 54.840 0.001 0.000 0.836 130 L CB 0.755 42.803 42.059 -0.019 0.000 1.112 130 L HN 0.082 nan 8.230 nan 0.000 0.465 131 R N 1.845 122.352 120.500 0.012 0.000 2.522 131 R HA 0.202 4.538 4.340 -0.006 0.000 0.284 131 R C 0.973 177.290 176.300 0.028 0.000 1.032 131 R CA 1.092 57.205 56.100 0.020 0.000 1.049 131 R CB 0.201 30.512 30.300 0.019 0.000 0.956 131 R HN 0.902 nan 8.270 nan 0.000 0.422 132 G N 2.380 111.203 108.800 0.039 0.000 2.234 132 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.235 132 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.235 132 G C -0.184 174.761 174.900 0.076 0.000 0.997 132 G CA -0.021 45.116 45.100 0.061 0.000 0.623 132 G HN 0.540 nan 8.290 nan 0.000 0.514 133 V N 2.892 122.836 119.914 0.051 0.000 2.427 133 V HA 0.304 4.420 4.120 -0.006 0.000 0.268 133 V C 1.502 177.606 176.094 0.015 0.000 1.046 133 V CA 0.066 62.391 62.300 0.042 0.000 0.970 133 V CB 1.425 33.259 31.823 0.018 0.000 1.001 133 V HN 0.234 nan 8.190 nan 0.000 0.476 134 K N 4.738 125.108 120.400 -0.050 0.000 2.062 134 K HA 0.097 4.413 4.320 -0.006 0.000 0.205 134 K C 0.208 176.842 176.600 0.057 0.000 1.051 134 K CA 1.164 57.419 56.287 -0.053 0.000 0.941 134 K CB -0.070 32.333 32.500 -0.163 0.000 0.719 134 K HN 0.703 nan 8.250 nan 0.000 0.440 135 F N -2.767 117.207 119.950 0.041 0.000 2.741 135 F HA 0.630 5.153 4.527 -0.007 0.000 0.311 135 F C -1.877 173.941 175.800 0.030 0.000 1.149 135 F CA -2.151 55.865 58.000 0.028 0.000 0.930 135 F CB 0.944 39.954 39.000 0.016 0.000 1.312 135 F HN -0.180 nan 8.300 nan 0.000 0.450 136 A N 2.270 125.311 122.820 0.369 0.000 2.466 136 A HA 0.686 5.002 4.320 -0.006 0.000 0.291 136 A C -1.131 176.575 177.584 0.205 0.000 1.234 136 A CA -0.785 51.407 52.037 0.258 0.000 0.752 136 A CB 0.570 19.640 19.000 0.116 0.000 1.153 136 A HN 0.684 nan 8.150 nan 0.000 0.458 137 K N 1.504 122.031 120.400 0.211 0.000 2.185 137 K HA 0.527 4.844 4.320 -0.006 0.000 0.269 137 K C -1.035 175.582 176.600 0.029 0.000 0.987 137 K CA -0.648 55.661 56.287 0.038 0.000 0.865 137 K CB 2.091 34.523 32.500 -0.114 0.000 1.090 137 K HN 0.558 nan 8.250 nan 0.000 0.450 138 L N 2.042 123.265 121.223 -0.000 0.000 2.309 138 L HA 0.381 4.717 4.340 -0.006 0.000 0.282 138 L C -0.818 176.042 176.870 -0.017 0.000 1.036 138 L CA 0.357 55.194 54.840 -0.004 0.000 0.806 138 L CB 1.815 43.870 42.059 -0.007 0.000 1.220 138 L HN 0.518 nan 8.230 nan 0.000 0.429 139 T N 4.802 119.346 114.554 -0.016 0.000 2.809 139 T HA 0.479 4.826 4.350 -0.006 0.000 0.284 139 T C -0.599 174.090 174.700 -0.018 0.000 0.992 139 T CA -0.681 61.407 62.100 -0.020 0.000 0.957 139 T CB 0.941 69.796 68.868 -0.023 0.000 0.942 139 T HN 0.484 nan 8.240 nan 0.000 0.439 140 K N 1.708 122.100 120.400 -0.013 0.000 2.207 140 K HA 0.813 5.129 4.320 -0.006 0.000 0.255 140 K C -0.900 175.709 176.600 0.016 0.000 0.941 140 K CA -0.955 55.330 56.287 -0.004 0.000 0.825 140 K CB 2.209 34.704 32.500 -0.007 0.000 1.119 140 K HN 0.619 nan 8.250 nan 0.000 0.430 141 A N 1.528 124.374 122.820 0.043 0.000 2.357 141 A HA 0.340 4.656 4.320 -0.006 0.000 0.295 141 A C -0.681 177.049 177.584 0.243 0.000 1.121 141 A CA -0.558 51.554 52.037 0.125 0.000 0.742 141 A CB 1.522 20.559 19.000 0.063 0.000 1.181 141 A HN 0.521 nan 8.150 nan 0.000 0.454 142 S N 1.354 117.163 115.700 0.181 0.000 2.565 142 S HA 0.352 4.818 4.470 -0.006 0.000 0.274 142 S C 1.820 176.418 174.600 -0.003 0.000 1.309 142 S CA 0.217 58.488 58.200 0.118 0.000 1.043 142 S CB 0.649 63.861 63.200 0.020 0.000 0.939 142 S HN 1.758 nan 8.310 nan 0.000 0.504 143 S N 3.928 119.536 115.700 -0.154 0.000 2.406 143 S HA -0.287 4.180 4.470 -0.006 0.000 0.242 143 S C 1.997 176.164 174.600 -0.722 0.000 1.079 143 S CA 2.395 60.213 58.200 -0.636 0.000 1.133 143 S CB -1.803 61.243 63.200 -0.257 0.000 1.005 143 S HN 1.173 nan 8.310 nan 0.000 0.443 144 F N 2.452 122.205 119.950 -0.328 0.000 2.546 144 F HA 0.251 4.774 4.527 -0.006 0.000 0.298 144 F C 2.244 177.938 175.800 -0.175 0.000 1.120 144 F CA 1.075 58.943 58.000 -0.220 0.000 1.456 144 F CB -1.100 37.829 39.000 -0.118 0.000 1.088 144 F HN 0.810 nan 8.300 nan 0.000 0.572 145 E N -0.801 119.307 120.200 -0.153 0.000 2.423 145 E HA 0.379 4.725 4.350 -0.006 0.000 0.198 145 E C -0.338 176.334 176.600 0.120 0.000 1.038 145 E CA -0.025 56.370 56.400 -0.007 0.000 1.011 145 E CB -0.695 29.036 29.700 0.051 0.000 1.118 145 E HN 0.844 nan 8.360 nan 0.000 0.451 146 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 146 Y HA 0.000 4.545 4.550 -0.009 0.000 0.201 146 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 146 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758