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 1p92_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKDLVDTTEM YLRTIYELEE EGVTPLRARI AERLEQSGPT VSQTVARMER DATA SEQUENCE DGLVVVASDR SLQMTPTGRT LATAVMRKAR LAERLLTDII GLDINKVHDE DATA SEQUENCE ACRWEHVMSD EVERRLVKVL KDVSRSPFGN PIPGLDELGX XXXXXXXPGT DATA SEQUENCE RVIDAATSMP RKVRIVQINE IFQVETDQFT QLLDADIRVG SEVEIVDRDG DATA SEQUENCE HITLSHNGKD VELLDDLAHT IRIEEL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 2 K N 0.728 121.095 120.400 -0.056 0.000 3.009 2 K HA 0.302 4.622 4.320 -0.000 0.000 0.228 2 K C -1.202 175.350 176.600 -0.080 0.000 1.307 2 K CA 0.364 56.595 56.287 -0.093 0.000 0.882 2 K CB 0.430 32.904 32.500 -0.044 0.000 1.275 2 K HN 0.005 nan 8.250 nan 0.000 0.551 3 D N 2.307 122.655 120.400 -0.086 0.000 4.559 3 D HA 0.098 4.737 4.640 -0.000 0.000 0.212 3 D C -0.603 175.663 176.300 -0.056 0.000 1.399 3 D CA 0.167 54.133 54.000 -0.057 0.000 0.822 3 D CB 0.182 40.962 40.800 -0.032 0.000 1.402 3 D HN 0.306 nan 8.370 nan 0.000 0.901 4 L N -1.585 119.592 121.223 -0.077 0.000 1.240 4 L HA 0.181 4.521 4.340 -0.000 0.000 0.056 4 L C 0.425 177.244 176.870 -0.085 0.000 1.516 4 L CA 0.644 55.441 54.840 -0.071 0.000 1.123 4 L CB -0.587 41.439 42.059 -0.055 0.000 2.272 4 L HN -0.046 nan 8.230 nan 0.000 0.440 5 V N 2.433 122.297 119.914 -0.083 0.000 2.453 5 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 5 V C 2.157 178.183 176.094 -0.113 0.000 1.048 5 V CA 2.068 64.323 62.300 -0.075 0.000 1.049 5 V CB -0.773 31.019 31.823 -0.053 0.000 0.672 5 V HN 0.787 nan 8.190 nan 0.000 0.457 6 D N -0.648 119.620 120.400 -0.220 0.000 2.312 6 D HA -0.139 4.501 4.640 -0.000 0.000 0.211 6 D C 1.763 177.887 176.300 -0.294 0.000 0.964 6 D CA 1.433 55.125 54.000 -0.513 0.000 0.877 6 D CB -0.058 40.164 40.800 -0.963 0.000 0.924 6 D HN 0.388 nan 8.370 nan 0.000 0.515 7 T N 0.203 114.683 114.554 -0.124 0.000 2.812 7 T HA -0.099 4.251 4.350 -0.000 0.000 0.264 7 T C 1.951 176.693 174.700 0.071 0.000 1.042 7 T CA 1.891 64.000 62.100 0.016 0.000 1.140 7 T CB -0.483 68.369 68.868 -0.027 0.000 0.870 7 T HN 0.220 nan 8.240 nan 0.000 0.445 8 T N 2.334 116.864 114.554 -0.039 0.000 2.684 8 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 8 T C 1.947 176.708 174.700 0.102 0.000 1.036 8 T CA 1.329 63.416 62.100 -0.022 0.000 1.148 8 T CB -0.313 68.528 68.868 -0.046 0.000 0.863 8 T HN 0.556 nan 8.240 nan 0.000 0.436 9 E N 0.690 120.952 120.200 0.104 0.000 2.110 9 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 9 E C 2.285 179.042 176.600 0.260 0.000 0.988 9 E CA 0.983 57.499 56.400 0.194 0.000 0.804 9 E CB -0.242 29.634 29.700 0.293 0.000 0.745 9 E HN 0.484 nan 8.360 nan 0.000 0.458 10 M N -0.193 119.590 119.600 0.304 0.000 2.117 10 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 10 M C 2.001 178.433 176.300 0.220 0.000 1.065 10 M CA 1.457 56.916 55.300 0.266 0.000 1.114 10 M CB -0.295 32.458 32.600 0.255 0.000 1.361 10 M HN 0.137 nan 8.290 nan 0.000 0.408 11 Y N 0.563 120.904 120.300 0.068 0.000 2.181 11 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 11 Y C 2.170 178.110 175.900 0.067 0.000 1.146 11 Y CA 1.372 59.506 58.100 0.056 0.000 1.164 11 Y CB -0.674 37.811 38.460 0.040 0.000 0.982 11 Y HN 0.153 nan 8.280 nan 0.000 0.515 12 L N -0.472 120.892 121.223 0.235 0.000 2.083 12 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 12 L C 2.635 179.600 176.870 0.157 0.000 1.083 12 L CA 1.508 56.450 54.840 0.170 0.000 0.752 12 L CB -0.439 41.702 42.059 0.137 0.000 0.899 12 L HN 0.144 nan 8.230 nan 0.000 0.433 13 R N -0.285 120.291 120.500 0.126 0.000 2.092 13 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 13 R C 2.106 178.478 176.300 0.122 0.000 1.119 13 R CA 1.910 58.064 56.100 0.089 0.000 0.970 13 R CB -0.295 30.029 30.300 0.039 0.000 0.864 13 R HN 0.193 nan 8.270 nan 0.000 0.440 14 T N 1.346 115.951 114.554 0.086 0.000 2.746 14 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 14 T C 1.847 176.590 174.700 0.072 0.000 1.039 14 T CA 1.590 63.719 62.100 0.048 0.000 1.142 14 T CB -0.128 68.718 68.868 -0.037 0.000 0.866 14 T HN 0.205 nan 8.240 nan 0.000 0.444 15 I N -0.165 120.462 120.570 0.095 0.000 2.226 15 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 15 I C 2.245 178.424 176.117 0.104 0.000 1.100 15 I CA 1.518 62.870 61.300 0.087 0.000 1.374 15 I CB -0.420 37.640 38.000 0.099 0.000 1.057 15 I HN 0.229 nan 8.210 nan 0.000 0.413 16 Y N 1.901 122.219 120.300 0.029 0.000 2.128 16 Y HA -0.299 4.251 4.550 -0.001 0.000 0.284 16 Y C 2.509 178.420 175.900 0.019 0.000 1.154 16 Y CA 1.908 60.023 58.100 0.026 0.000 1.149 16 Y CB -0.075 38.404 38.460 0.030 0.000 0.976 16 Y HN 0.174 nan 8.280 nan 0.000 0.505 17 E N 0.063 120.424 120.200 0.268 0.000 2.110 17 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 17 E C 2.191 178.824 176.600 0.055 0.000 0.988 17 E CA 1.391 57.892 56.400 0.168 0.000 0.804 17 E CB -0.249 29.524 29.700 0.123 0.000 0.745 17 E HN 0.517 nan 8.360 nan 0.000 0.458 18 L N 1.048 122.290 121.223 0.032 0.000 2.046 18 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 18 L C 2.376 179.229 176.870 -0.028 0.000 1.077 18 L CA 1.277 56.117 54.840 0.000 0.000 0.747 18 L CB -0.430 41.629 42.059 0.001 0.000 0.896 18 L HN 0.144 nan 8.230 nan 0.000 0.432 19 E N -0.039 120.124 120.200 -0.062 0.000 2.077 19 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 19 E C 2.048 178.578 176.600 -0.116 0.000 0.989 19 E CA 1.271 57.607 56.400 -0.106 0.000 0.800 19 E CB -0.079 29.510 29.700 -0.184 0.000 0.746 19 E HN 0.468 nan 8.360 nan 0.000 0.452 20 E N 1.043 121.161 120.200 -0.136 0.000 2.118 20 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 20 E C 1.466 178.048 176.600 -0.029 0.000 0.992 20 E CA 1.138 57.487 56.400 -0.086 0.000 0.804 20 E CB 0.119 29.816 29.700 -0.004 0.000 0.741 20 E HN 0.241 nan 8.360 nan 0.000 0.458 21 E N -1.320 118.871 120.200 -0.016 0.000 2.481 21 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 21 E C 0.891 177.481 176.600 -0.016 0.000 1.047 21 E CA 0.348 56.743 56.400 -0.008 0.000 0.867 21 E CB 0.420 30.118 29.700 -0.003 0.000 0.858 21 E HN 0.458 nan 8.360 nan 0.000 0.513 22 G N 0.894 109.678 108.800 -0.027 0.000 2.136 22 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 22 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 22 G C 0.182 175.069 174.900 -0.021 0.000 0.989 22 G CA 0.139 45.224 45.100 -0.025 0.000 0.682 22 G HN 0.155 nan 8.290 nan 0.000 0.522 23 V N 1.227 121.129 119.914 -0.020 0.000 2.481 23 V HA 0.529 4.649 4.120 -0.000 0.000 0.286 23 V C 1.097 177.182 176.094 -0.016 0.000 1.042 23 V CA -0.085 62.205 62.300 -0.016 0.000 0.928 23 V CB 1.618 33.433 31.823 -0.014 0.000 0.986 23 V HN 0.298 nan 8.190 nan 0.000 0.462 24 T N 7.569 122.116 114.554 -0.012 0.000 2.853 24 T HA 0.143 4.492 4.350 -0.000 0.000 0.298 24 T C -2.345 172.351 174.700 -0.006 0.000 0.978 24 T CA -0.314 61.780 62.100 -0.010 0.000 1.152 24 T CB 0.604 69.468 68.868 -0.006 0.000 0.914 24 T HN 0.475 nan 8.240 nan 0.000 0.539 25 P HA 0.235 nan 4.420 nan 0.000 0.256 25 P C -0.649 176.657 177.300 0.010 0.000 1.688 25 P CA 0.022 63.125 63.100 0.005 0.000 1.162 25 P CB -0.111 31.595 31.700 0.010 0.000 1.870 26 L N 2.205 123.432 121.223 0.006 0.000 2.344 26 L HA 0.417 4.757 4.340 -0.000 0.000 0.272 26 L C 1.938 178.815 176.870 0.011 0.000 1.035 26 L CA -0.890 53.955 54.840 0.009 0.000 0.807 26 L CB 1.390 43.452 42.059 0.004 0.000 1.237 26 L HN 0.156 nan 8.230 nan 0.000 0.442 27 R N 1.300 121.813 120.500 0.021 0.000 2.083 27 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 27 R C 2.064 178.371 176.300 0.011 0.000 1.137 27 R CA 1.689 57.806 56.100 0.028 0.000 0.951 27 R CB -0.393 29.932 30.300 0.041 0.000 0.851 27 R HN 0.863 nan 8.270 nan 0.000 0.434 28 A N 0.903 123.727 122.820 0.007 0.000 1.933 28 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 28 A C 2.109 179.685 177.584 -0.012 0.000 1.175 28 A CA 1.440 53.476 52.037 -0.001 0.000 0.628 28 A CB -0.348 18.652 19.000 0.000 0.000 0.814 28 A HN 0.088 nan 8.150 nan 0.000 0.444 29 R N 0.053 120.546 120.500 -0.013 0.000 2.081 29 R HA 0.025 4.365 4.340 -0.000 0.000 0.235 29 R C 1.760 178.038 176.300 -0.037 0.000 1.131 29 R CA 1.634 57.721 56.100 -0.020 0.000 0.960 29 R CB -0.671 29.620 30.300 -0.014 0.000 0.856 29 R HN 0.587 nan 8.270 nan 0.000 0.436 30 I N -0.092 120.451 120.570 -0.044 0.000 2.394 30 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 30 I C 2.171 178.211 176.117 -0.127 0.000 1.136 30 I CA 1.069 62.312 61.300 -0.094 0.000 1.425 30 I CB -0.306 37.636 38.000 -0.096 0.000 1.079 30 I HN 0.236 nan 8.210 nan 0.000 0.425 31 A N 1.492 124.267 122.820 -0.075 0.000 1.858 31 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 31 A C 2.245 179.797 177.584 -0.054 0.000 1.190 31 A CA 1.963 53.964 52.037 -0.061 0.000 0.617 31 A CB -0.715 18.274 19.000 -0.018 0.000 0.827 31 A HN 0.609 nan 8.150 nan 0.000 0.443 32 E N -0.521 119.654 120.200 -0.041 0.000 2.072 32 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 32 E C 2.074 178.649 176.600 -0.043 0.000 0.985 32 E CA 1.244 57.624 56.400 -0.034 0.000 0.801 32 E CB -0.338 29.346 29.700 -0.026 0.000 0.750 32 E HN 0.422 nan 8.360 nan 0.000 0.452 33 R N 0.971 121.439 120.500 -0.053 0.000 2.103 33 R HA -0.051 4.289 4.340 -0.000 0.000 0.242 33 R C 1.983 178.248 176.300 -0.058 0.000 1.142 33 R CA 1.509 57.577 56.100 -0.054 0.000 0.960 33 R CB -0.287 29.978 30.300 -0.058 0.000 0.858 33 R HN 0.336 nan 8.270 nan 0.000 0.439 34 L N 0.043 121.212 121.223 -0.089 0.000 2.607 34 L HA 0.206 4.546 4.340 -0.000 0.000 0.228 34 L C -0.117 176.725 176.870 -0.047 0.000 1.123 34 L CA 0.045 54.834 54.840 -0.086 0.000 0.890 34 L CB -0.062 41.884 42.059 -0.188 0.000 1.103 34 L HN 0.272 nan 8.230 nan 0.000 0.468 35 E N 0.952 121.129 120.200 -0.038 0.000 2.297 35 E HA -0.199 4.151 4.350 -0.000 0.000 0.228 35 E C -0.201 176.395 176.600 -0.007 0.000 1.213 35 E CA 0.235 56.625 56.400 -0.017 0.000 0.712 35 E CB -0.573 29.122 29.700 -0.007 0.000 1.202 35 E HN 0.443 nan 8.360 nan 0.000 0.376 36 Q N -0.781 119.011 119.800 -0.014 0.000 2.668 36 Q HA 0.664 5.003 4.340 -0.000 0.000 0.298 36 Q C -0.430 175.581 176.000 0.018 0.000 1.071 36 Q CA -0.737 55.074 55.803 0.014 0.000 0.789 36 Q CB 2.376 31.132 28.738 0.029 0.000 1.497 36 Q HN 0.131 nan 8.270 nan 0.000 0.460 37 S N -1.849 113.878 115.700 0.043 0.000 3.353 37 S HA 0.111 4.581 4.470 -0.000 0.000 0.867 37 S C -0.102 174.518 174.600 0.033 0.000 0.502 37 S CA 0.734 58.960 58.200 0.043 0.000 1.478 37 S CB -1.214 62.003 63.200 0.028 0.000 0.950 37 S HN 1.023 nan 8.310 nan 0.000 1.026 38 G N 4.028 112.850 108.800 0.036 0.000 4.397 38 G HA2 0.359 4.319 3.960 -0.000 0.000 0.149 38 G HA3 0.359 4.319 3.960 -0.000 0.000 0.149 38 G C -2.723 172.192 174.900 0.025 0.000 0.854 38 G CA 0.306 45.421 45.100 0.026 0.000 0.842 38 G HN 0.601 nan 8.290 nan 0.000 0.432 39 P HA 0.374 nan 4.420 nan 0.000 0.345 39 P C -0.243 177.093 177.300 0.061 0.000 1.399 39 P CA -0.177 62.946 63.100 0.039 0.000 1.300 39 P CB 1.444 33.167 31.700 0.039 0.000 2.317 40 T N -0.275 114.312 114.554 0.054 0.000 2.709 40 T HA -0.029 4.321 4.350 -0.000 0.000 0.345 40 T C 1.792 176.563 174.700 0.118 0.000 1.086 40 T CA 0.217 62.359 62.100 0.070 0.000 1.084 40 T CB 0.707 69.606 68.868 0.051 0.000 1.000 40 T HN -0.184 nan 8.240 nan 0.000 0.549 41 V N 1.386 121.392 119.914 0.154 0.000 2.626 41 V HA -0.132 3.987 4.120 -0.000 0.000 0.252 41 V C 2.636 178.838 176.094 0.180 0.000 1.067 41 V CA 1.859 64.333 62.300 0.289 0.000 1.081 41 V CB -0.711 31.236 31.823 0.207 0.000 0.686 41 V HN 1.018 nan 8.190 nan 0.000 0.468 42 S N -0.460 115.300 115.700 0.099 0.000 2.365 42 S HA -0.327 4.143 4.470 -0.000 0.000 0.225 42 S C 2.078 176.697 174.600 0.032 0.000 1.039 42 S CA 2.187 60.422 58.200 0.058 0.000 1.033 42 S CB -0.192 63.032 63.200 0.040 0.000 0.887 42 S HN 0.690 nan 8.310 nan 0.000 0.447 43 Q N -0.655 119.158 119.800 0.022 0.000 2.119 43 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 43 Q C 2.244 178.217 176.000 -0.044 0.000 0.972 43 Q CA 1.788 57.587 55.803 -0.007 0.000 0.847 43 Q CB -0.266 28.469 28.738 -0.005 0.000 0.903 43 Q HN 0.557 nan 8.270 nan 0.000 0.433 44 T N 0.111 114.621 114.554 -0.073 0.000 2.777 44 T HA -0.084 4.265 4.350 -0.000 0.000 0.266 44 T C 1.934 176.515 174.700 -0.199 0.000 1.040 44 T CA 1.039 63.002 62.100 -0.229 0.000 1.141 44 T CB -0.104 68.441 68.868 -0.540 0.000 0.868 44 T HN 0.043 nan 8.240 nan 0.000 0.444 45 V N 1.779 121.652 119.914 -0.069 0.000 2.407 45 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 45 V C 2.879 178.962 176.094 -0.018 0.000 1.055 45 V CA 1.602 63.897 62.300 -0.008 0.000 1.049 45 V CB -1.139 30.727 31.823 0.070 0.000 0.662 45 V HN 0.515 nan 8.190 nan 0.000 0.455 46 A N -0.149 122.661 122.820 -0.017 0.000 1.972 46 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 46 A C 2.331 179.899 177.584 -0.027 0.000 1.169 46 A CA 2.056 54.084 52.037 -0.014 0.000 0.635 46 A CB -0.491 18.503 19.000 -0.010 0.000 0.810 46 A HN 0.474 nan 8.150 nan 0.000 0.446 47 R N -0.976 119.494 120.500 -0.050 0.000 2.073 47 R HA 0.065 4.405 4.340 -0.000 0.000 0.229 47 R C 2.142 178.411 176.300 -0.053 0.000 1.120 47 R CA 1.660 57.726 56.100 -0.057 0.000 0.967 47 R CB -0.321 29.927 30.300 -0.086 0.000 0.862 47 R HN 0.567 nan 8.270 nan 0.000 0.436 48 M N -0.504 119.059 119.600 -0.062 0.000 2.296 48 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 48 M C 2.020 178.311 176.300 -0.015 0.000 1.064 48 M CA 1.459 56.735 55.300 -0.041 0.000 1.109 48 M CB -0.055 32.521 32.600 -0.039 0.000 1.396 48 M HN 0.191 nan 8.290 nan 0.000 0.430 49 E N 0.429 120.622 120.200 -0.011 0.000 2.106 49 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 49 E C 2.140 178.737 176.600 -0.004 0.000 0.984 49 E CA 0.875 57.275 56.400 -0.001 0.000 0.806 49 E CB 0.237 29.938 29.700 0.001 0.000 0.750 49 E HN 0.325 nan 8.360 nan 0.000 0.458 50 R N 0.693 121.186 120.500 -0.011 0.000 2.081 50 R HA -0.101 4.238 4.340 -0.000 0.000 0.235 50 R C 1.390 177.684 176.300 -0.009 0.000 1.131 50 R CA 1.287 57.381 56.100 -0.010 0.000 0.960 50 R CB -0.361 29.930 30.300 -0.015 0.000 0.856 50 R HN 0.279 nan 8.270 nan 0.000 0.436 51 D N -0.464 119.928 120.400 -0.012 0.000 2.363 51 D HA 0.027 4.667 4.640 -0.000 0.000 0.226 51 D C 0.952 177.251 176.300 -0.002 0.000 1.020 51 D CA 0.902 54.897 54.000 -0.010 0.000 0.892 51 D CB 0.044 40.835 40.800 -0.015 0.000 0.900 51 D HN 0.442 nan 8.370 nan 0.000 0.531 52 G N 0.868 109.669 108.800 0.000 0.000 2.160 52 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 52 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 52 G C 0.878 175.785 174.900 0.012 0.000 1.022 52 G CA 0.309 45.412 45.100 0.006 0.000 0.741 52 G HN 0.405 nan 8.290 nan 0.000 0.508 53 L N -1.157 120.074 121.223 0.013 0.000 2.463 53 L HA 0.439 4.779 4.340 -0.000 0.000 0.219 53 L C 1.255 178.144 176.870 0.032 0.000 1.088 53 L CA 0.961 55.816 54.840 0.024 0.000 0.849 53 L CB 0.225 42.298 42.059 0.022 0.000 1.012 53 L HN 0.598 nan 8.230 nan 0.000 0.468 54 V N -4.286 115.644 119.914 0.027 0.000 3.242 54 V HA 0.638 4.757 4.120 -0.000 0.000 0.298 54 V C -1.034 175.074 176.094 0.024 0.000 1.352 54 V CA -0.868 61.451 62.300 0.032 0.000 1.052 54 V CB 2.501 34.350 31.823 0.044 0.000 1.101 54 V HN -0.306 nan 8.190 nan 0.000 0.446 55 V N 1.062 120.990 119.914 0.023 0.000 2.876 55 V HA 0.610 4.730 4.120 -0.000 0.000 0.312 55 V C -0.427 175.680 176.094 0.020 0.000 1.085 55 V CA -0.647 61.664 62.300 0.018 0.000 0.945 55 V CB 2.242 34.074 31.823 0.015 0.000 1.017 55 V HN 0.877 nan 8.190 nan 0.000 0.428 56 V N 3.992 123.917 119.914 0.018 0.000 2.368 56 V HA 0.621 4.741 4.120 -0.000 0.000 0.266 56 V C 0.767 176.870 176.094 0.014 0.000 1.045 56 V CA -0.237 62.074 62.300 0.019 0.000 0.899 56 V CB 0.912 32.746 31.823 0.019 0.000 1.006 56 V HN 1.034 nan 8.190 nan 0.000 0.470 57 A N 4.480 127.307 122.820 0.013 0.000 2.292 57 A HA 0.388 4.708 4.320 -0.000 0.000 0.265 57 A C 1.706 179.295 177.584 0.008 0.000 1.133 57 A CA 0.417 52.460 52.037 0.010 0.000 0.807 57 A CB -0.009 18.996 19.000 0.008 0.000 1.102 57 A HN 0.773 nan 8.150 nan 0.000 0.502 58 S N 0.375 116.079 115.700 0.006 0.000 2.359 58 S HA -0.222 4.247 4.470 -0.000 0.000 0.222 58 S C 1.630 176.234 174.600 0.006 0.000 1.038 58 S CA 1.996 60.199 58.200 0.006 0.000 1.051 58 S CB -0.724 62.478 63.200 0.004 0.000 0.944 58 S HN 0.911 nan 8.310 nan 0.000 0.433 59 D N 0.727 121.130 120.400 0.005 0.000 2.095 59 D HA -0.166 4.474 4.640 -0.000 0.000 0.192 59 D C 1.568 177.872 176.300 0.007 0.000 0.990 59 D CA 1.530 55.533 54.000 0.005 0.000 0.836 59 D CB -0.191 40.611 40.800 0.003 0.000 0.979 59 D HN 0.425 nan 8.370 nan 0.000 0.447 60 R N -0.961 119.544 120.500 0.008 0.000 2.458 60 R HA -0.056 4.283 4.340 -0.000 0.000 0.039 60 R C -0.667 175.641 176.300 0.014 0.000 0.512 60 R CA 0.633 56.740 56.100 0.011 0.000 0.900 60 R CB -0.928 29.378 30.300 0.011 0.000 0.866 60 R HN 0.355 nan 8.270 nan 0.000 0.569 61 S N 1.462 117.169 115.700 0.011 0.000 2.584 61 S HA 0.404 4.874 4.470 -0.000 0.000 0.270 61 S C 0.529 175.140 174.600 0.017 0.000 1.346 61 S CA -0.411 57.796 58.200 0.012 0.000 1.018 61 S CB 0.984 64.188 63.200 0.006 0.000 0.899 61 S HN 0.237 nan 8.310 nan 0.000 0.542 62 L N 1.870 123.107 121.223 0.022 0.000 2.272 62 L HA 0.410 4.750 4.340 -0.000 0.000 0.289 62 L C 0.225 177.111 176.870 0.025 0.000 1.032 62 L CA -0.404 54.454 54.840 0.031 0.000 0.810 62 L CB 1.065 43.152 42.059 0.047 0.000 1.205 62 L HN 0.715 nan 8.230 nan 0.000 0.422 63 Q N 3.830 123.645 119.800 0.024 0.000 2.307 63 Q HA 0.503 4.843 4.340 -0.000 0.000 0.262 63 Q C -0.721 175.295 176.000 0.028 0.000 0.961 63 Q CA -0.439 55.376 55.803 0.019 0.000 0.882 63 Q CB 2.722 31.469 28.738 0.014 0.000 1.264 63 Q HN 0.571 nan 8.270 nan 0.000 0.446 64 M N 2.058 121.677 119.600 0.032 0.000 2.211 64 M HA 0.160 4.640 4.480 -0.000 0.000 0.356 64 M C 0.567 176.888 176.300 0.034 0.000 1.216 64 M CA -0.211 55.114 55.300 0.043 0.000 1.134 64 M CB 0.887 33.523 32.600 0.060 0.000 1.564 64 M HN 0.657 nan 8.290 nan 0.000 0.463 65 T N -0.003 114.571 114.554 0.034 0.000 2.788 65 T HA 0.236 4.585 4.350 -0.000 0.000 0.287 65 T C -2.100 172.620 174.700 0.032 0.000 1.007 65 T CA -1.493 60.623 62.100 0.027 0.000 1.005 65 T CB 0.463 69.345 68.868 0.023 0.000 1.012 65 T HN 0.391 nan 8.240 nan 0.000 0.530 66 P HA -0.117 nan 4.420 nan 0.000 0.216 66 P C 1.913 179.235 177.300 0.037 0.000 1.150 66 P CA 1.665 64.784 63.100 0.032 0.000 0.837 66 P CB -0.259 31.456 31.700 0.025 0.000 0.786 67 T N -3.993 110.580 114.554 0.031 0.000 2.812 67 T HA -0.048 4.302 4.350 -0.000 0.000 0.264 67 T C 2.154 176.878 174.700 0.040 0.000 1.042 67 T CA 1.419 63.538 62.100 0.032 0.000 1.140 67 T CB -1.643 67.240 68.868 0.024 0.000 0.870 67 T HN 0.068 nan 8.240 nan 0.000 0.445 68 G N 1.574 110.400 108.800 0.043 0.000 2.440 68 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 68 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 68 G C 1.757 176.703 174.900 0.075 0.000 1.154 68 G CA 0.824 45.957 45.100 0.055 0.000 0.767 68 G HN 0.618 nan 8.290 nan 0.000 0.552 69 R N -0.182 120.366 120.500 0.079 0.000 2.096 69 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 69 R C 2.436 178.802 176.300 0.110 0.000 1.127 69 R CA 1.867 58.035 56.100 0.112 0.000 0.968 69 R CB -0.555 29.801 30.300 0.094 0.000 0.861 69 R HN 0.291 nan 8.270 nan 0.000 0.440 70 T N 1.456 116.054 114.554 0.074 0.000 2.821 70 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 70 T C 1.556 176.284 174.700 0.047 0.000 1.046 70 T CA 1.139 63.274 62.100 0.058 0.000 1.139 70 T CB -0.143 68.751 68.868 0.044 0.000 0.871 70 T HN 0.147 nan 8.240 nan 0.000 0.454 71 L N 1.476 122.728 121.223 0.049 0.000 2.072 71 L HA 0.257 4.597 4.340 -0.000 0.000 0.205 71 L C 2.603 179.494 176.870 0.036 0.000 1.079 71 L CA 1.687 56.552 54.840 0.040 0.000 0.752 71 L CB -1.207 40.879 42.059 0.044 0.000 0.906 71 L HN 0.195 nan 8.230 nan 0.000 0.436 72 A N -1.400 121.456 122.820 0.060 0.000 1.908 72 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 72 A C 2.247 179.781 177.584 -0.084 0.000 1.181 72 A CA 2.394 54.460 52.037 0.048 0.000 0.627 72 A CB -1.240 17.863 19.000 0.171 0.000 0.818 72 A HN 0.514 nan 8.150 nan 0.000 0.445 73 T N 0.168 114.701 114.554 -0.034 0.000 2.788 73 T HA 0.014 4.364 4.350 -0.000 0.000 0.268 73 T C 2.185 176.815 174.700 -0.116 0.000 1.044 73 T CA 1.453 63.481 62.100 -0.119 0.000 1.139 73 T CB -0.389 68.501 68.868 0.038 0.000 0.867 73 T HN 0.605 nan 8.240 nan 0.000 0.454 74 A N 0.986 123.776 122.820 -0.049 0.000 1.930 74 A HA -0.018 4.301 4.320 -0.000 0.000 0.217 74 A C 2.566 180.117 177.584 -0.054 0.000 1.175 74 A CA 1.169 53.185 52.037 -0.035 0.000 0.627 74 A CB -0.922 18.076 19.000 -0.004 0.000 0.815 74 A HN 0.357 nan 8.150 nan 0.000 0.443 75 V N 0.055 119.932 119.914 -0.061 0.000 2.295 75 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 75 V C 2.665 178.685 176.094 -0.124 0.000 1.049 75 V CA 2.017 64.276 62.300 -0.068 0.000 1.024 75 V CB -0.700 31.103 31.823 -0.033 0.000 0.648 75 V HN 0.499 nan 8.190 nan 0.000 0.447 76 M N -0.514 118.958 119.600 -0.213 0.000 2.159 76 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 76 M C 2.238 178.448 176.300 -0.151 0.000 1.063 76 M CA 1.560 56.708 55.300 -0.253 0.000 1.110 76 M CB -1.393 30.882 32.600 -0.542 0.000 1.374 76 M HN 0.300 nan 8.290 nan 0.000 0.411 77 R N 0.756 121.182 120.500 -0.124 0.000 2.073 77 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 77 R C 2.168 178.445 176.300 -0.038 0.000 1.134 77 R CA 1.505 57.567 56.100 -0.063 0.000 0.952 77 R CB 0.043 30.318 30.300 -0.043 0.000 0.850 77 R HN 0.310 nan 8.270 nan 0.000 0.433 78 K N -0.099 120.279 120.400 -0.037 0.000 2.057 78 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 78 K C 2.125 178.718 176.600 -0.012 0.000 1.049 78 K CA 1.445 57.724 56.287 -0.013 0.000 0.931 78 K CB -0.173 32.321 32.500 -0.011 0.000 0.714 78 K HN 0.216 nan 8.250 nan 0.000 0.440 79 A N 1.672 124.463 122.820 -0.047 0.000 1.877 79 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 79 A C 2.064 179.634 177.584 -0.025 0.000 1.186 79 A CA 1.444 53.450 52.037 -0.052 0.000 0.620 79 A CB -0.418 18.527 19.000 -0.092 0.000 0.822 79 A HN 0.211 nan 8.150 nan 0.000 0.443 80 R N -0.707 119.782 120.500 -0.018 0.000 2.148 80 R HA 0.079 4.419 4.340 -0.000 0.000 0.227 80 R C 1.917 178.212 176.300 -0.008 0.000 1.103 80 R CA 1.009 57.111 56.100 0.003 0.000 0.983 80 R CB -0.359 29.946 30.300 0.009 0.000 0.874 80 R HN 0.499 nan 8.270 nan 0.000 0.451 81 L N -0.200 121.020 121.223 -0.005 0.000 2.156 81 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 81 L C 2.556 179.428 176.870 0.004 0.000 1.095 81 L CA 0.790 55.630 54.840 0.001 0.000 0.770 81 L CB -0.426 41.641 42.059 0.013 0.000 0.914 81 L HN 0.214 nan 8.230 nan 0.000 0.439 82 A N 0.235 123.062 122.820 0.013 0.000 1.873 82 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 82 A C 2.127 179.648 177.584 -0.106 0.000 1.186 82 A CA 1.436 53.475 52.037 0.003 0.000 0.616 82 A CB -0.372 18.660 19.000 0.053 0.000 0.823 82 A HN 0.416 nan 8.150 nan 0.000 0.442 83 E N -0.789 119.362 120.200 -0.082 0.000 2.058 83 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 83 E C 2.294 178.817 176.600 -0.128 0.000 0.997 83 E CA 1.420 57.764 56.400 -0.093 0.000 0.801 83 E CB -0.182 29.520 29.700 0.002 0.000 0.746 83 E HN 0.426 nan 8.360 nan 0.000 0.450 84 R N 0.919 121.362 120.500 -0.094 0.000 2.091 84 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 84 R C 2.235 178.487 176.300 -0.080 0.000 1.136 84 R CA 0.984 57.030 56.100 -0.090 0.000 0.959 84 R CB -0.613 29.654 30.300 -0.055 0.000 0.856 84 R HN 0.184 nan 8.270 nan 0.000 0.437 85 L N 0.044 121.229 121.223 -0.063 0.000 2.027 85 L HA -0.046 4.293 4.340 -0.000 0.000 0.206 85 L C 1.871 178.689 176.870 -0.086 0.000 1.074 85 L CA 1.725 56.539 54.840 -0.043 0.000 0.745 85 L CB -0.512 41.555 42.059 0.012 0.000 0.898 85 L HN 0.259 nan 8.230 nan 0.000 0.433 86 L N -1.043 120.079 121.223 -0.167 0.000 2.131 86 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 86 L C 2.208 178.991 176.870 -0.145 0.000 1.092 86 L CA 1.666 56.375 54.840 -0.218 0.000 0.759 86 L CB -0.864 40.987 42.059 -0.346 0.000 0.903 86 L HN 0.341 nan 8.230 nan 0.000 0.435 87 T N -1.531 112.941 114.554 -0.136 0.000 2.837 87 T HA -0.077 4.273 4.350 -0.000 0.000 0.248 87 T C 1.397 176.043 174.700 -0.089 0.000 1.033 87 T CA 0.971 62.997 62.100 -0.123 0.000 1.150 87 T CB -0.066 68.701 68.868 -0.169 0.000 0.865 87 T HN 0.247 nan 8.240 nan 0.000 0.425 88 D N 0.946 121.298 120.400 -0.080 0.000 2.117 88 D HA 0.060 4.700 4.640 -0.000 0.000 0.198 88 D C 1.977 178.254 176.300 -0.039 0.000 0.982 88 D CA 0.906 54.872 54.000 -0.056 0.000 0.828 88 D CB -0.042 40.728 40.800 -0.049 0.000 0.967 88 D HN 0.365 nan 8.370 nan 0.000 0.464 89 I N -0.046 120.504 120.570 -0.033 0.000 2.899 89 I HA -0.067 4.103 4.170 -0.000 0.000 0.257 89 I C 1.866 177.976 176.117 -0.013 0.000 1.115 89 I CA 0.100 61.391 61.300 -0.016 0.000 1.451 89 I CB 0.335 38.334 38.000 -0.001 0.000 1.251 89 I HN -0.135 nan 8.210 nan 0.000 0.456 90 I N 1.071 121.629 120.570 -0.020 0.000 2.353 90 I HA -0.021 4.149 4.170 -0.000 0.000 0.248 90 I C 1.764 177.866 176.117 -0.025 0.000 1.119 90 I CA 1.387 62.678 61.300 -0.015 0.000 1.417 90 I CB -1.761 36.222 38.000 -0.028 0.000 1.078 90 I HN 0.466 nan 8.210 nan 0.000 0.421 91 G N 1.491 110.265 108.800 -0.044 0.000 2.160 91 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 91 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 91 G C 0.151 175.026 174.900 -0.042 0.000 1.022 91 G CA 0.272 45.348 45.100 -0.041 0.000 0.741 91 G HN 0.327 nan 8.290 nan 0.000 0.508 92 L N 0.882 122.069 121.223 -0.059 0.000 2.483 92 L HA 0.530 4.870 4.340 -0.000 0.000 0.276 92 L C 0.751 177.596 176.870 -0.041 0.000 1.213 92 L CA -0.137 54.671 54.840 -0.053 0.000 0.843 92 L CB 0.640 42.645 42.059 -0.090 0.000 1.107 92 L HN 0.334 nan 8.230 nan 0.000 0.487 93 D N 2.956 123.342 120.400 -0.022 0.000 2.472 93 D HA -0.120 4.519 4.640 -0.000 0.000 0.248 93 D C 1.258 177.561 176.300 0.004 0.000 1.174 93 D CA 0.275 54.270 54.000 -0.008 0.000 0.883 93 D CB 0.395 41.196 40.800 0.002 0.000 1.149 93 D HN 0.558 nan 8.370 nan 0.000 0.488 94 I N 4.114 124.688 120.570 0.007 0.000 2.381 94 I HA -0.291 3.879 4.170 -0.000 0.000 0.255 94 I C 1.444 177.635 176.117 0.124 0.000 1.140 94 I CA 1.436 62.761 61.300 0.042 0.000 1.404 94 I CB -0.337 37.675 38.000 0.020 0.000 1.075 94 I HN 0.497 nan 8.210 nan 0.000 0.433 95 N N 0.464 119.211 118.700 0.078 0.000 2.459 95 N HA -0.111 4.629 4.740 -0.000 0.000 0.181 95 N C 1.346 176.898 175.510 0.070 0.000 1.046 95 N CA 0.899 53.993 53.050 0.073 0.000 0.904 95 N CB -0.037 38.473 38.487 0.037 0.000 0.964 95 N HN 0.537 nan 8.380 nan 0.000 0.444 96 K N -0.129 120.307 120.400 0.061 0.000 2.355 96 K HA 0.191 4.511 4.320 -0.000 0.000 0.198 96 K C 1.680 178.305 176.600 0.042 0.000 1.039 96 K CA -0.083 56.230 56.287 0.044 0.000 1.075 96 K CB 0.788 33.296 32.500 0.014 0.000 0.870 96 K HN -0.133 nan 8.250 nan 0.000 0.540 97 V N 1.578 121.546 119.914 0.090 0.000 2.343 97 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 97 V C 2.394 178.555 176.094 0.111 0.000 1.051 97 V CA 1.938 64.282 62.300 0.073 0.000 1.036 97 V CB -0.644 31.250 31.823 0.118 0.000 0.654 97 V HN 0.511 nan 8.190 nan 0.000 0.451 98 H N 0.631 119.773 119.070 0.119 0.000 2.290 98 H HA -0.204 4.351 4.556 -0.000 0.000 0.298 98 H C 2.080 177.374 175.328 -0.055 0.000 1.087 98 H CA 2.383 58.410 56.048 -0.035 0.000 1.291 98 H CB -0.186 29.409 29.762 -0.277 0.000 1.369 98 H HN 0.394 nan 8.280 nan 0.000 0.492 99 D N 0.222 120.623 120.400 0.001 0.000 2.117 99 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 99 D C 2.307 178.555 176.300 -0.088 0.000 0.987 99 D CA 1.288 55.264 54.000 -0.041 0.000 0.829 99 D CB -0.338 40.506 40.800 0.074 0.000 0.961 99 D HN 0.483 nan 8.370 nan 0.000 0.460 100 E N 0.678 120.814 120.200 -0.107 0.000 2.051 100 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 100 E C 1.913 178.344 176.600 -0.282 0.000 0.991 100 E CA 1.460 57.750 56.400 -0.184 0.000 0.799 100 E CB -0.280 29.208 29.700 -0.353 0.000 0.748 100 E HN 0.162 nan 8.360 nan 0.000 0.449 101 A N 0.084 122.713 122.820 -0.319 0.000 2.019 101 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 101 A C 2.521 180.026 177.584 -0.131 0.000 1.164 101 A CA 1.434 53.332 52.037 -0.232 0.000 0.644 101 A CB -1.220 17.675 19.000 -0.175 0.000 0.805 101 A HN 0.595 nan 8.150 nan 0.000 0.449 102 C N -0.903 118.277 119.300 -0.201 0.000 2.432 102 C HA 0.071 4.531 4.460 -0.000 0.000 0.280 102 C C 2.651 177.588 174.990 -0.089 0.000 1.353 102 C CA 1.189 60.088 59.018 -0.199 0.000 1.766 102 C CB -1.254 26.332 27.740 -0.257 0.000 1.924 102 C HN 0.624 nan 8.230 nan 0.000 0.509 103 R N -1.306 119.231 120.500 0.062 0.000 2.090 103 R HA 0.051 4.390 4.340 -0.000 0.000 0.219 103 R C 1.971 178.411 176.300 0.233 0.000 1.100 103 R CA 1.482 57.695 56.100 0.189 0.000 0.991 103 R CB -0.317 30.140 30.300 0.261 0.000 0.893 103 R HN 0.608 nan 8.270 nan 0.000 0.443 104 W N 2.016 123.274 121.300 -0.070 0.000 2.374 104 W HA -0.139 4.520 4.660 -0.000 0.000 0.288 104 W C 1.917 178.379 176.519 -0.095 0.000 1.218 104 W CA 1.237 58.548 57.345 -0.057 0.000 1.245 104 W CB -0.585 28.847 29.460 -0.047 0.000 1.126 104 W HN 0.296 nan 8.180 nan 0.000 0.545 105 E N -0.717 119.496 120.200 0.021 0.000 2.219 105 E HA -0.262 4.087 4.350 -0.000 0.000 0.198 105 E C 1.389 177.915 176.600 -0.123 0.000 0.998 105 E CA 1.729 58.057 56.400 -0.120 0.000 0.818 105 E CB -0.836 28.694 29.700 -0.284 0.000 0.741 105 E HN 0.327 nan 8.360 nan 0.000 0.477 106 H N -0.275 118.825 119.070 0.049 0.000 2.551 106 H HA 0.147 4.703 4.556 -0.001 0.000 0.266 106 H C 1.315 176.642 175.328 -0.002 0.000 0.977 106 H CA 0.724 56.785 56.048 0.021 0.000 1.163 106 H CB 0.915 30.690 29.762 0.022 0.000 1.381 106 H HN 0.133 nan 8.280 nan 0.000 0.581 107 V N 0.271 120.228 119.914 0.072 0.000 3.432 107 V HA 0.105 4.225 4.120 -0.000 0.000 0.298 107 V C 0.704 176.780 176.094 -0.031 0.000 1.464 107 V CA 0.162 62.459 62.300 -0.004 0.000 1.046 107 V CB 0.366 32.143 31.823 -0.077 0.000 0.887 107 V HN 0.151 nan 8.190 nan 0.000 0.441 108 M N 1.807 121.405 119.600 -0.004 0.000 2.146 108 M HA 0.320 4.800 4.480 -0.000 0.000 0.357 108 M C 0.672 176.974 176.300 0.004 0.000 1.261 108 M CA 0.219 55.518 55.300 -0.001 0.000 1.106 108 M CB 1.287 33.910 32.600 0.038 0.000 1.612 108 M HN 0.341 nan 8.290 nan 0.000 0.470 109 S N 1.200 116.898 115.700 -0.004 0.000 2.645 109 S HA 0.198 4.668 4.470 -0.000 0.000 0.266 109 S C 0.466 175.069 174.600 0.005 0.000 1.258 109 S CA -0.790 57.409 58.200 -0.001 0.000 0.990 109 S CB 0.929 64.125 63.200 -0.007 0.000 0.967 109 S HN 0.661 nan 8.310 nan 0.000 0.556 110 D N 0.602 121.006 120.400 0.005 0.000 2.144 110 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 110 D C 1.711 178.015 176.300 0.006 0.000 0.978 110 D CA 1.307 55.312 54.000 0.007 0.000 0.833 110 D CB -0.375 40.429 40.800 0.007 0.000 0.961 110 D HN 0.739 nan 8.370 nan 0.000 0.470 111 E N 0.900 121.102 120.200 0.003 0.000 2.085 111 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 111 E C 2.059 178.662 176.600 0.005 0.000 0.994 111 E CA 0.552 56.953 56.400 0.002 0.000 0.801 111 E CB -0.307 29.392 29.700 -0.002 0.000 0.743 111 E HN 0.034 nan 8.360 nan 0.000 0.453 112 V N 1.004 120.920 119.914 0.005 0.000 2.407 112 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 112 V C 2.159 178.264 176.094 0.019 0.000 1.055 112 V CA 2.112 64.418 62.300 0.011 0.000 1.049 112 V CB -0.481 31.347 31.823 0.010 0.000 0.662 112 V HN 0.319 nan 8.190 nan 0.000 0.455 113 E N -0.166 120.044 120.200 0.017 0.000 2.077 113 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 113 E C 2.493 179.101 176.600 0.014 0.000 0.989 113 E CA 1.171 57.582 56.400 0.018 0.000 0.800 113 E CB -0.184 29.525 29.700 0.014 0.000 0.746 113 E HN 0.536 nan 8.360 nan 0.000 0.452 114 R N 0.359 120.866 120.500 0.011 0.000 2.096 114 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 114 R C 2.306 178.612 176.300 0.010 0.000 1.127 114 R CA 0.860 56.966 56.100 0.010 0.000 0.968 114 R CB -0.058 30.247 30.300 0.008 0.000 0.861 114 R HN 0.011 nan 8.270 nan 0.000 0.440 115 R N 0.746 121.253 120.500 0.011 0.000 2.090 115 R HA -0.019 4.320 4.340 -0.000 0.000 0.228 115 R C 2.284 178.592 176.300 0.013 0.000 1.110 115 R CA 0.961 57.068 56.100 0.011 0.000 0.973 115 R CB -0.761 29.546 30.300 0.011 0.000 0.869 115 R HN 0.277 nan 8.270 nan 0.000 0.440 116 L N 0.236 121.470 121.223 0.018 0.000 2.083 116 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 116 L C 2.269 179.146 176.870 0.011 0.000 1.083 116 L CA 0.838 55.689 54.840 0.019 0.000 0.752 116 L CB -0.432 41.642 42.059 0.026 0.000 0.899 116 L HN -0.085 nan 8.230 nan 0.000 0.433 117 V N -0.036 119.884 119.914 0.010 0.000 2.759 117 V HA -0.250 3.870 4.120 -0.000 0.000 0.256 117 V C 2.448 178.545 176.094 0.006 0.000 1.080 117 V CA 1.603 63.907 62.300 0.007 0.000 1.101 117 V CB -0.457 31.371 31.823 0.008 0.000 0.698 117 V HN 0.443 nan 8.190 nan 0.000 0.477 118 K N -0.236 120.168 120.400 0.007 0.000 2.186 118 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 118 K C 1.838 178.441 176.600 0.004 0.000 1.052 118 K CA 0.925 57.216 56.287 0.005 0.000 0.965 118 K CB 0.289 32.792 32.500 0.006 0.000 0.746 118 K HN 0.347 nan 8.250 nan 0.000 0.457 119 V N 1.640 121.558 119.914 0.006 0.000 2.992 119 V HA 0.058 4.178 4.120 -0.000 0.000 0.250 119 V C 1.160 177.255 176.094 0.002 0.000 1.090 119 V CA 0.368 62.672 62.300 0.005 0.000 1.101 119 V CB -0.054 31.775 31.823 0.009 0.000 0.743 119 V HN 0.168 nan 8.190 nan 0.000 0.468 120 L N 1.340 122.564 121.223 0.001 0.000 2.417 120 L HA 0.203 4.543 4.340 -0.000 0.000 0.268 120 L C 1.907 178.773 176.870 -0.007 0.000 1.158 120 L CA -0.033 54.804 54.840 -0.005 0.000 0.819 120 L CB 0.436 42.491 42.059 -0.007 0.000 1.112 120 L HN 0.128 nan 8.230 nan 0.000 0.458 121 K N 1.929 122.323 120.400 -0.011 0.000 2.001 121 K HA -0.104 4.215 4.320 -0.000 0.000 0.208 121 K C 0.110 176.703 176.600 -0.011 0.000 1.048 121 K CA 1.604 57.885 56.287 -0.011 0.000 0.932 121 K CB 0.174 32.665 32.500 -0.015 0.000 0.715 121 K HN 0.745 nan 8.250 nan 0.000 0.437 122 D N 0.376 120.767 120.400 -0.015 0.000 2.855 122 D HA 0.108 4.748 4.640 -0.000 0.000 0.241 122 D C 0.005 176.297 176.300 -0.014 0.000 1.277 122 D CA -0.381 53.611 54.000 -0.013 0.000 0.918 122 D CB 2.177 42.968 40.800 -0.014 0.000 1.462 122 D HN -0.014 nan 8.370 nan 0.000 0.559 123 V N 1.495 121.404 119.914 -0.008 0.000 3.249 123 V HA 0.191 4.311 4.120 -0.000 0.000 0.338 123 V C 1.453 177.547 176.094 -0.001 0.000 1.363 123 V CA -0.084 62.212 62.300 -0.006 0.000 1.205 123 V CB 0.035 31.857 31.823 -0.001 0.000 1.164 123 V HN 0.327 nan 8.190 nan 0.000 0.458 124 S N 1.181 116.880 115.700 -0.002 0.000 2.338 124 S HA 0.087 4.556 4.470 -0.000 0.000 0.218 124 S C 1.039 175.644 174.600 0.008 0.000 1.032 124 S CA 1.250 59.452 58.200 0.004 0.000 0.999 124 S CB -0.080 63.121 63.200 0.003 0.000 0.905 124 S HN 0.746 nan 8.310 nan 0.000 0.439 125 R N 0.399 120.899 120.500 0.000 0.000 2.888 125 R HA 0.516 4.855 4.340 -0.000 0.000 0.266 125 R C -0.353 175.940 176.300 -0.013 0.000 1.020 125 R CA -0.471 55.633 56.100 0.005 0.000 0.963 125 R CB 1.620 31.924 30.300 0.006 0.000 1.197 125 R HN 0.341 nan 8.270 nan 0.000 0.481 126 S N 0.245 115.946 115.700 0.001 0.000 2.655 126 S HA 0.251 4.720 4.470 -0.000 0.000 0.265 126 S C -1.902 172.628 174.600 -0.117 0.000 1.240 126 S CA -1.034 57.148 58.200 -0.030 0.000 0.986 126 S CB 1.064 64.303 63.200 0.065 0.000 0.985 126 S HN 0.326 nan 8.310 nan 0.000 0.562 127 P HA 0.097 nan 4.420 nan 0.000 0.226 127 P C 0.261 177.278 177.300 -0.471 0.000 1.153 127 P CA 0.931 63.758 63.100 -0.455 0.000 0.777 127 P CB -0.143 31.134 31.700 -0.704 0.000 0.794 128 F N -1.842 118.109 119.950 0.001 0.000 2.692 128 F HA 0.348 4.874 4.527 -0.001 0.000 0.303 128 F C 1.834 177.639 175.800 0.008 0.000 1.114 128 F CA 0.354 58.358 58.000 0.006 0.000 1.361 128 F CB -0.412 38.599 39.000 0.018 0.000 1.063 128 F HN -0.014 nan 8.300 nan 0.000 0.550 129 G N -0.212 108.643 108.800 0.093 0.000 2.241 129 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.244 129 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.244 129 G C 0.245 175.189 174.900 0.075 0.000 0.998 129 G CA -0.395 44.747 45.100 0.070 0.000 0.621 129 G HN 0.283 nan 8.290 nan 0.000 0.519 130 N N 2.481 121.244 118.700 0.106 0.000 2.530 130 N HA 0.437 5.176 4.740 -0.000 0.000 0.277 130 N C -2.246 173.310 175.510 0.078 0.000 1.168 130 N CA -1.025 52.083 53.050 0.097 0.000 0.979 130 N CB 1.417 39.978 38.487 0.123 0.000 1.141 130 N HN 0.249 nan 8.380 nan 0.000 0.459 131 P HA 0.144 nan 4.420 nan 0.000 0.272 131 P C -0.307 177.030 177.300 0.062 0.000 1.223 131 P CA 0.057 63.193 63.100 0.061 0.000 0.784 131 P CB 0.922 32.660 31.700 0.063 0.000 0.923 132 I N 4.361 124.955 120.570 0.040 0.000 2.297 132 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 132 I C -1.496 174.639 176.117 0.030 0.000 1.033 132 I CA -2.226 59.089 61.300 0.024 0.000 1.253 132 I CB 1.245 39.252 38.000 0.011 0.000 1.396 132 I HN 0.224 nan 8.210 nan 0.000 0.476 133 P HA 0.203 nan 4.420 nan 0.000 0.278 133 P C 0.619 177.931 177.300 0.021 0.000 1.266 133 P CA -0.036 63.093 63.100 0.049 0.000 0.807 133 P CB 1.144 32.903 31.700 0.098 0.000 1.094 134 G N 0.156 108.978 108.800 0.037 0.000 2.187 134 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.261 134 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.261 134 G C 0.857 175.768 174.900 0.019 0.000 1.000 134 G CA 0.563 45.678 45.100 0.026 0.000 0.718 134 G HN 0.478 nan 8.290 nan 0.000 0.519 135 L N 0.503 121.738 121.223 0.019 0.000 2.191 135 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 135 L C 2.852 179.732 176.870 0.017 0.000 1.103 135 L CA 1.747 56.596 54.840 0.016 0.000 0.769 135 L CB -0.447 41.621 42.059 0.015 0.000 0.908 135 L HN 0.548 nan 8.230 nan 0.000 0.438 136 D N 0.216 120.629 120.400 0.021 0.000 2.077 136 D HA -0.285 4.355 4.640 -0.000 0.000 0.196 136 D C 1.819 178.132 176.300 0.022 0.000 0.986 136 D CA 1.358 55.371 54.000 0.022 0.000 0.829 136 D CB -0.406 40.409 40.800 0.025 0.000 0.983 136 D HN 0.258 nan 8.370 nan 0.000 0.453 137 E N 0.731 120.945 120.200 0.024 0.000 2.208 137 E HA -0.218 4.132 4.350 -0.000 0.000 0.202 137 E C 2.080 178.692 176.600 0.020 0.000 1.014 137 E CA 0.693 57.107 56.400 0.023 0.000 0.819 137 E CB -0.461 29.254 29.700 0.024 0.000 0.735 137 E HN 0.256 nan 8.360 nan 0.000 0.469 138 L N -0.917 120.316 121.223 0.017 0.000 2.005 138 L HA 0.155 4.495 4.340 -0.000 0.000 0.207 138 L C 1.271 178.150 176.870 0.015 0.000 1.072 138 L CA 2.095 56.943 54.840 0.014 0.000 0.744 138 L CB -0.549 41.517 42.059 0.012 0.000 0.895 138 L HN 0.389 nan 8.230 nan 0.000 0.433 149 G N 0.655 109.472 108.800 0.028 0.000 2.529 149 G HA2 0.059 4.019 3.960 -0.000 0.000 0.219 149 G HA3 0.059 4.019 3.960 -0.000 0.000 0.219 149 G C 0.385 175.299 174.900 0.022 0.000 1.177 149 G CA 1.576 46.690 45.100 0.023 0.000 0.773 149 G HN 0.521 nan 8.290 nan 0.000 0.573 150 T N -1.381 113.188 114.554 0.026 0.000 2.983 150 T HA 0.287 4.637 4.350 -0.000 0.000 0.357 150 T C -1.369 173.349 174.700 0.030 0.000 1.830 150 T CA -0.961 61.153 62.100 0.024 0.000 1.080 150 T CB 1.298 70.175 68.868 0.016 0.000 1.675 150 T HN 0.149 nan 8.240 nan 0.000 0.497 151 R N 1.974 122.492 120.500 0.029 0.000 2.449 151 R HA 0.222 4.562 4.340 -0.000 0.000 0.296 151 R C 1.439 177.759 176.300 0.033 0.000 1.047 151 R CA -0.164 55.956 56.100 0.033 0.000 1.018 151 R CB -0.125 30.186 30.300 0.018 0.000 0.962 151 R HN 0.507 nan 8.270 nan 0.000 0.428 152 V N 4.281 124.228 119.914 0.055 0.000 2.278 152 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 152 V C 2.326 178.506 176.094 0.144 0.000 1.062 152 V CA 2.132 64.482 62.300 0.083 0.000 1.038 152 V CB -0.593 31.305 31.823 0.124 0.000 0.646 152 V HN 0.776 nan 8.190 nan 0.000 0.447 153 I N -0.222 120.423 120.570 0.125 0.000 2.399 153 I HA -0.297 3.873 4.170 -0.000 0.000 0.254 153 I C 2.038 178.238 176.117 0.137 0.000 1.146 153 I CA 1.908 63.301 61.300 0.154 0.000 1.412 153 I CB -0.131 37.682 38.000 -0.312 0.000 1.076 153 I HN 0.438 nan 8.210 nan 0.000 0.432 154 D N 0.777 121.198 120.400 0.035 0.000 2.269 154 D HA 0.053 4.693 4.640 -0.000 0.000 0.220 154 D C 2.105 178.407 176.300 0.003 0.000 0.962 154 D CA 1.164 55.172 54.000 0.012 0.000 0.884 154 D CB -0.147 40.651 40.800 -0.004 0.000 1.023 154 D HN 0.393 nan 8.370 nan 0.000 0.484 155 A N 0.883 123.700 122.820 -0.004 0.000 2.225 155 A HA 0.214 4.534 4.320 -0.000 0.000 0.215 155 A C 1.186 178.728 177.584 -0.070 0.000 1.164 155 A CA 0.702 52.724 52.037 -0.026 0.000 0.710 155 A CB -0.386 18.605 19.000 -0.015 0.000 0.780 155 A HN 0.196 nan 8.150 nan 0.000 0.473 156 A N -0.513 122.232 122.820 -0.126 0.000 2.331 156 A HA 0.610 4.929 4.320 -0.000 0.000 0.283 156 A C 0.214 177.693 177.584 -0.175 0.000 1.142 156 A CA 0.019 51.895 52.037 -0.269 0.000 0.812 156 A CB 0.388 18.908 19.000 -0.800 0.000 1.074 156 A HN 0.219 nan 8.150 nan 0.000 0.497 157 T N 0.492 114.961 114.554 -0.143 0.000 2.896 157 T HA 0.358 4.708 4.350 -0.000 0.000 0.297 157 T C 1.375 176.033 174.700 -0.070 0.000 1.108 157 T CA 0.148 62.201 62.100 -0.079 0.000 1.004 157 T CB 1.650 70.488 68.868 -0.050 0.000 1.159 157 T HN 0.944 nan 8.240 nan 0.000 0.499 158 S N 0.987 116.664 115.700 -0.038 0.000 2.493 158 S HA -0.035 4.435 4.470 -0.000 0.000 0.243 158 S C 0.785 175.370 174.600 -0.026 0.000 0.991 158 S CA 0.699 58.884 58.200 -0.025 0.000 0.957 158 S CB -0.512 62.682 63.200 -0.011 0.000 0.756 158 S HN 0.661 nan 8.310 nan 0.000 0.521 159 M N 2.649 122.230 119.600 -0.031 0.000 2.061 159 M HA 0.443 4.922 4.480 -0.000 0.000 0.346 159 M C -2.833 173.447 176.300 -0.032 0.000 1.112 159 M CA -2.503 52.782 55.300 -0.026 0.000 1.021 159 M CB 1.274 33.861 32.600 -0.021 0.000 1.530 159 M HN -0.116 nan 8.290 nan 0.000 0.437 160 P HA 0.114 nan 4.420 nan 0.000 0.267 160 P C -1.631 175.655 177.300 -0.023 0.000 1.201 160 P CA 0.206 63.290 63.100 -0.027 0.000 0.775 160 P CB 0.427 32.118 31.700 -0.016 0.000 0.854 161 R N -2.119 118.368 120.500 -0.022 0.000 2.825 161 R HA 0.734 5.074 4.340 -0.000 0.000 0.274 161 R C -1.332 174.962 176.300 -0.010 0.000 1.026 161 R CA -1.237 54.853 56.100 -0.016 0.000 0.867 161 R CB 0.276 30.565 30.300 -0.019 0.000 1.268 161 R HN 0.254 nan 8.270 nan 0.000 0.491 162 K N 1.013 121.412 120.400 -0.001 0.000 2.118 162 K HA 0.763 5.082 4.320 -0.000 0.000 0.264 162 K C -0.306 176.299 176.600 0.009 0.000 1.000 162 K CA -0.050 56.242 56.287 0.009 0.000 0.929 162 K CB 1.229 33.738 32.500 0.014 0.000 1.021 162 K HN 0.530 nan 8.250 nan 0.000 0.463 163 V N -1.359 118.566 119.914 0.018 0.000 3.232 163 V HA 0.915 5.034 4.120 -0.000 0.000 0.303 163 V C -0.149 175.963 176.094 0.030 0.000 1.311 163 V CA -0.991 61.320 62.300 0.017 0.000 1.061 163 V CB 1.482 33.310 31.823 0.008 0.000 1.085 163 V HN 1.282 nan 8.190 nan 0.000 0.447 164 R N 0.506 121.022 120.500 0.028 0.000 2.514 164 R HA 0.871 5.210 4.340 -0.000 0.000 0.301 164 R C -0.792 175.522 176.300 0.024 0.000 0.962 164 R CA -0.623 55.496 56.100 0.033 0.000 0.882 164 R CB 1.121 31.441 30.300 0.033 0.000 1.143 164 R HN 0.754 nan 8.270 nan 0.000 0.452 165 I N 3.057 123.638 120.570 0.019 0.000 2.396 165 I HA 0.103 4.273 4.170 -0.000 0.000 0.289 165 I C 0.768 176.894 176.117 0.014 0.000 1.056 165 I CA -0.183 61.126 61.300 0.015 0.000 1.365 165 I CB 1.836 39.839 38.000 0.005 0.000 1.407 165 I HN 0.508 nan 8.210 nan 0.000 0.509 166 V N 5.443 125.369 119.914 0.020 0.000 2.825 166 V HA -0.008 4.112 4.120 -0.000 0.000 0.246 166 V C 0.371 176.475 176.094 0.017 0.000 1.068 166 V CA 0.859 63.170 62.300 0.019 0.000 1.088 166 V CB -0.424 31.414 31.823 0.025 0.000 0.733 166 V HN 0.920 nan 8.190 nan 0.000 0.468 167 Q N -1.688 118.127 119.800 0.023 0.000 2.503 167 Q HA 0.430 4.770 4.340 -0.000 0.000 0.268 167 Q C -0.633 175.387 176.000 0.033 0.000 0.982 167 Q CA -0.529 55.287 55.803 0.021 0.000 0.907 167 Q CB 1.472 30.231 28.738 0.035 0.000 1.467 167 Q HN 0.115 nan 8.270 nan 0.000 0.394 168 I N 0.339 120.918 120.570 0.015 0.000 3.526 168 I HA 0.044 4.213 4.170 -0.000 0.000 0.294 168 I C -0.154 175.998 176.117 0.058 0.000 1.229 168 I CA -0.362 60.959 61.300 0.035 0.000 1.408 168 I CB 0.132 38.133 38.000 0.002 0.000 1.127 168 I HN 0.754 nan 8.210 nan 0.000 0.439 169 N N 2.433 121.138 118.700 0.008 0.000 2.714 169 N HA -0.163 4.577 4.740 -0.000 0.000 0.253 169 N C 1.007 176.515 175.510 -0.003 0.000 1.024 169 N CA 0.983 54.024 53.050 -0.014 0.000 0.726 169 N CB -0.522 38.081 38.487 0.194 0.000 0.908 169 N HN 0.588 nan 8.380 nan 0.000 0.542 170 E N -0.009 120.138 120.200 -0.088 0.000 2.268 170 E HA -0.130 4.219 4.350 -0.000 0.000 0.195 170 E C 1.804 178.398 176.600 -0.010 0.000 0.995 170 E CA 0.442 56.807 56.400 -0.058 0.000 0.836 170 E CB -0.122 29.197 29.700 -0.635 0.000 0.763 170 E HN 0.723 nan 8.360 nan 0.000 0.491 171 I N 0.177 120.621 120.570 -0.209 0.000 2.335 171 I HA -0.223 3.946 4.170 -0.000 0.000 0.251 171 I C 1.624 177.660 176.117 -0.134 0.000 1.129 171 I CA 1.166 62.311 61.300 -0.257 0.000 1.402 171 I CB -0.068 37.640 38.000 -0.486 0.000 1.069 171 I HN -0.064 nan 8.210 nan 0.000 0.424 172 F N -0.077 119.918 119.950 0.075 0.000 2.797 172 F HA 0.092 4.617 4.527 -0.003 0.000 0.302 172 F C 1.096 176.945 175.800 0.083 0.000 1.130 172 F CA -0.681 57.359 58.000 0.067 0.000 1.387 172 F CB -0.010 39.021 39.000 0.053 0.000 1.107 172 F HN 0.049 nan 8.300 nan 0.000 0.577 173 Q N 0.349 120.321 119.800 0.286 0.000 2.306 173 Q HA 0.196 4.536 4.340 -0.000 0.000 0.241 173 Q C 0.956 177.032 176.000 0.126 0.000 0.948 173 Q CA -0.021 55.906 55.803 0.207 0.000 0.886 173 Q CB 2.303 31.190 28.738 0.248 0.000 1.227 173 Q HN 0.040 nan 8.270 nan 0.000 0.457 174 V N 0.341 120.279 119.914 0.040 0.000 3.151 174 V HA 0.020 4.140 4.120 -0.000 0.000 0.241 174 V C 0.373 176.425 176.094 -0.069 0.000 1.173 174 V CA 0.385 62.688 62.300 0.005 0.000 1.154 174 V CB 0.368 32.193 31.823 0.003 0.000 0.898 174 V HN 0.616 nan 8.190 nan 0.000 0.473 175 E N 0.796 120.928 120.200 -0.113 0.000 1.941 175 E HA 0.172 4.522 4.350 -0.000 0.000 0.275 175 E C 0.953 177.314 176.600 -0.399 0.000 1.113 175 E CA 0.118 56.409 56.400 -0.181 0.000 0.878 175 E CB 0.738 30.360 29.700 -0.130 0.000 1.070 175 E HN 0.275 nan 8.360 nan 0.000 0.399 176 T N 3.016 117.310 114.554 -0.434 0.000 3.043 176 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 176 T C 0.841 175.194 174.700 -0.577 0.000 1.094 176 T CA 0.409 62.045 62.100 -0.773 0.000 1.127 176 T CB 0.039 68.707 68.868 -0.333 0.000 0.905 176 T HN 0.426 nan 8.240 nan 0.000 0.490 177 D N 2.045 122.269 120.400 -0.294 0.000 2.203 177 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 177 D C 2.022 178.247 176.300 -0.126 0.000 0.997 177 D CA 1.254 55.160 54.000 -0.157 0.000 0.863 177 D CB -0.065 40.673 40.800 -0.102 0.000 0.928 177 D HN 0.526 nan 8.370 nan 0.000 0.458 178 Q N -0.746 118.946 119.800 -0.180 0.000 2.435 178 Q HA -0.054 4.286 4.340 -0.000 0.000 0.207 178 Q C 1.846 177.890 176.000 0.073 0.000 0.956 178 Q CA 0.102 55.870 55.803 -0.058 0.000 0.917 178 Q CB 0.023 28.735 28.738 -0.045 0.000 0.997 178 Q HN 0.246 nan 8.270 nan 0.000 0.497 179 F N 0.918 120.870 119.950 0.003 0.000 2.065 179 F HA -0.230 4.297 4.527 0.001 0.000 0.298 179 F C 2.437 178.235 175.800 -0.004 0.000 1.112 179 F CA 1.388 59.388 58.000 -0.001 0.000 1.212 179 F CB -1.225 37.772 39.000 -0.004 0.000 0.975 179 F HN 0.013 nan 8.300 nan 0.000 0.476 180 T N -0.821 113.852 114.554 0.198 0.000 2.867 180 T HA -0.200 4.149 4.350 -0.000 0.000 0.268 180 T C 1.948 176.689 174.700 0.070 0.000 1.057 180 T CA 1.197 63.359 62.100 0.104 0.000 1.136 180 T CB -0.266 68.646 68.868 0.073 0.000 0.874 180 T HN 0.276 nan 8.240 nan 0.000 0.466 181 Q N 0.078 119.916 119.800 0.064 0.000 2.030 181 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 181 Q C 2.056 178.084 176.000 0.046 0.000 0.986 181 Q CA 1.332 57.161 55.803 0.043 0.000 0.843 181 Q CB -0.183 28.574 28.738 0.032 0.000 0.904 181 Q HN 0.313 nan 8.270 nan 0.000 0.420 182 L N -0.035 121.229 121.223 0.068 0.000 1.994 182 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 182 L C 2.238 179.126 176.870 0.030 0.000 1.071 182 L CA 1.296 56.169 54.840 0.054 0.000 0.745 182 L CB -1.002 41.106 42.059 0.082 0.000 0.892 182 L HN 0.275 nan 8.230 nan 0.000 0.431 183 L N -0.451 120.795 121.223 0.038 0.000 2.081 183 L HA -0.253 4.086 4.340 -0.000 0.000 0.212 183 L C 2.184 179.060 176.870 0.009 0.000 1.080 183 L CA 1.668 56.517 54.840 0.015 0.000 0.754 183 L CB -0.898 41.174 42.059 0.021 0.000 0.893 183 L HN 0.329 nan 8.230 nan 0.000 0.433 184 D N -0.672 119.739 120.400 0.018 0.000 2.097 184 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 184 D C 1.879 178.184 176.300 0.009 0.000 0.984 184 D CA 1.511 55.519 54.000 0.014 0.000 0.826 184 D CB -0.054 40.757 40.800 0.018 0.000 0.973 184 D HN 0.373 nan 8.370 nan 0.000 0.460 185 A N 0.021 122.846 122.820 0.008 0.000 2.302 185 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 185 A C 0.971 178.543 177.584 -0.019 0.000 1.243 185 A CA 0.798 52.837 52.037 0.003 0.000 0.856 185 A CB -0.051 18.954 19.000 0.008 0.000 0.893 185 A HN 0.219 nan 8.150 nan 0.000 0.491 186 D N -0.535 119.851 120.400 -0.024 0.000 4.637 186 D HA -0.285 4.355 4.640 -0.000 0.000 0.159 186 D C 0.247 176.507 176.300 -0.068 0.000 0.667 186 D CA 1.903 55.871 54.000 -0.054 0.000 1.315 186 D CB -1.522 39.224 40.800 -0.091 0.000 0.805 186 D HN 0.808 nan 8.370 nan 0.000 0.532 187 I N -0.074 120.426 120.570 -0.117 0.000 7.519 187 I HA -0.272 3.898 4.170 -0.000 0.000 0.126 187 I C 1.327 177.401 176.117 -0.072 0.000 1.690 187 I CA 1.557 62.798 61.300 -0.098 0.000 2.282 187 I CB -1.352 36.624 38.000 -0.040 0.000 3.386 187 I HN 0.669 nan 8.210 nan 0.000 0.238 188 R N 3.750 124.195 120.500 -0.092 0.000 3.275 188 R HA 0.647 4.987 4.340 -0.000 0.000 0.154 188 R C 0.508 176.778 176.300 -0.051 0.000 0.843 188 R CA 1.111 57.173 56.100 -0.064 0.000 1.027 188 R CB 0.751 31.012 30.300 -0.065 0.000 1.423 188 R HN 0.388 nan 8.270 nan 0.000 0.530 189 V N 0.888 120.767 119.914 -0.058 0.000 3.317 189 V HA 0.625 4.745 4.120 -0.000 0.000 0.363 189 V C -0.365 175.722 176.094 -0.013 0.000 1.205 189 V CA -0.301 61.983 62.300 -0.027 0.000 1.598 189 V CB 0.627 32.443 31.823 -0.013 0.000 0.958 189 V HN 0.945 nan 8.190 nan 0.000 0.534 190 G N -0.209 108.572 108.800 -0.032 0.000 2.682 190 G HA2 0.582 4.541 3.960 -0.000 0.000 0.290 190 G HA3 0.582 4.541 3.960 -0.000 0.000 0.290 190 G C -0.574 174.398 174.900 0.121 0.000 1.425 190 G CA -0.555 44.583 45.100 0.063 0.000 0.807 190 G HN 0.169 nan 8.290 nan 0.000 0.482 191 S N -0.292 115.588 115.700 0.299 0.000 2.558 191 S HA 0.498 4.968 4.470 -0.000 0.000 0.287 191 S C 0.563 175.263 174.600 0.167 0.000 1.321 191 S CA 0.912 59.227 58.200 0.191 0.000 1.048 191 S CB 0.773 64.060 63.200 0.144 0.000 0.844 191 S HN 1.348 nan 8.310 nan 0.000 0.512 192 E N 0.218 120.471 120.200 0.088 0.000 2.416 192 E HA 0.569 4.919 4.350 -0.000 0.000 0.280 192 E C -1.473 175.149 176.600 0.037 0.000 1.055 192 E CA -0.860 55.578 56.400 0.063 0.000 0.825 192 E CB 0.946 30.665 29.700 0.031 0.000 1.312 192 E HN 0.484 nan 8.360 nan 0.000 0.452 193 V N 0.997 120.928 119.914 0.028 0.000 2.407 193 V HA 0.757 4.877 4.120 -0.000 0.000 0.278 193 V C 0.573 176.665 176.094 -0.004 0.000 1.037 193 V CA 0.107 62.413 62.300 0.011 0.000 0.900 193 V CB 0.699 32.529 31.823 0.012 0.000 0.983 193 V HN 1.120 nan 8.190 nan 0.000 0.459 194 E N 2.937 123.122 120.200 -0.025 0.000 2.195 194 E HA 0.889 5.239 4.350 -0.000 0.000 0.271 194 E C -0.540 176.010 176.600 -0.083 0.000 0.923 194 E CA 0.124 56.487 56.400 -0.060 0.000 0.790 194 E CB 1.912 31.564 29.700 -0.080 0.000 1.155 194 E HN 1.696 nan 8.360 nan 0.000 0.402 195 I N 0.068 120.568 120.570 -0.117 0.000 2.828 195 I HA 0.713 4.883 4.170 -0.000 0.000 0.295 195 I C -0.311 175.733 176.117 -0.121 0.000 1.459 195 I CA -0.794 60.445 61.300 -0.103 0.000 1.015 195 I CB 1.050 39.026 38.000 -0.041 0.000 1.345 195 I HN 0.733 nan 8.210 nan 0.000 0.449 196 V N 2.586 122.448 119.914 -0.087 0.000 3.240 196 V HA 0.951 5.071 4.120 -0.000 0.000 0.306 196 V C 0.268 176.381 176.094 0.031 0.000 1.227 196 V CA 0.553 62.856 62.300 0.005 0.000 1.047 196 V CB 1.779 33.604 31.823 0.003 0.000 1.203 196 V HN 1.373 nan 8.190 nan 0.000 0.471 197 D N -0.471 119.962 120.400 0.054 0.000 3.496 197 D HA -0.064 4.576 4.640 -0.000 0.000 0.085 197 D C 0.366 176.690 176.300 0.039 0.000 1.629 197 D CA -0.595 53.426 54.000 0.035 0.000 0.603 197 D CB -0.017 40.801 40.800 0.029 0.000 3.216 197 D HN 0.257 nan 8.370 nan 0.000 0.220 198 R N 1.839 122.362 120.500 0.038 0.000 4.263 198 R HA 0.198 4.537 4.340 -0.000 0.000 0.248 198 R C -0.470 175.851 176.300 0.035 0.000 1.796 198 R CA 0.249 56.366 56.100 0.029 0.000 1.518 198 R CB -1.334 28.979 30.300 0.021 0.000 1.342 198 R HN 0.389 nan 8.270 nan 0.000 0.706 199 D N -1.231 119.202 120.400 0.054 0.000 3.077 199 D HA -0.155 4.485 4.640 -0.000 0.000 0.217 199 D C 0.391 176.714 176.300 0.038 0.000 1.162 199 D CA 1.827 55.861 54.000 0.057 0.000 0.943 199 D CB -0.889 39.921 40.800 0.017 0.000 1.122 199 D HN 0.514 nan 8.370 nan 0.000 0.413 200 G N 0.090 108.936 108.800 0.076 0.000 2.347 200 G HA2 0.458 4.418 3.960 -0.000 0.000 0.314 200 G HA3 0.458 4.418 3.960 -0.000 0.000 0.314 200 G C -0.407 174.601 174.900 0.181 0.000 1.126 200 G CA -0.507 44.628 45.100 0.060 0.000 0.929 200 G HN 0.273 nan 8.290 nan 0.000 0.441 201 H N 1.709 120.781 119.070 0.003 0.000 2.610 201 H HA 0.326 4.882 4.556 0.001 0.000 0.336 201 H C 0.193 175.525 175.328 0.007 0.000 1.087 201 H CA -0.270 55.779 56.048 0.002 0.000 1.405 201 H CB 1.611 31.372 29.762 -0.001 0.000 1.460 201 H HN 0.307 nan 8.280 nan 0.000 0.538 202 I N 1.417 122.057 120.570 0.118 0.000 3.023 202 I HA 0.389 4.559 4.170 -0.000 0.000 0.312 202 I C -0.114 176.032 176.117 0.048 0.000 1.056 202 I CA -0.667 60.673 61.300 0.067 0.000 1.033 202 I CB 2.307 40.332 38.000 0.042 0.000 1.233 202 I HN 0.513 nan 8.210 nan 0.000 0.462 203 T N 3.531 118.108 114.554 0.038 0.000 3.041 203 T HA 0.526 4.876 4.350 -0.000 0.000 0.321 203 T C -0.846 173.869 174.700 0.026 0.000 1.184 203 T CA -0.526 61.591 62.100 0.029 0.000 1.050 203 T CB 1.606 70.496 68.868 0.035 0.000 1.159 203 T HN 0.264 nan 8.240 nan 0.000 0.469 204 L N 2.144 123.382 121.223 0.025 0.000 2.322 204 L HA 0.761 5.101 4.340 -0.000 0.000 0.281 204 L C 0.368 177.263 176.870 0.040 0.000 1.014 204 L CA -0.542 54.316 54.840 0.030 0.000 0.815 204 L CB 1.975 44.051 42.059 0.029 0.000 1.247 204 L HN 0.638 nan 8.230 nan 0.000 0.421 205 S N 0.118 115.843 115.700 0.041 0.000 2.776 205 S HA 0.308 4.778 4.470 -0.000 0.000 0.306 205 S C 1.043 175.727 174.600 0.140 0.000 1.114 205 S CA -0.441 57.789 58.200 0.050 0.000 0.973 205 S CB 0.635 63.814 63.200 -0.035 0.000 1.250 205 S HN 0.747 nan 8.310 nan 0.000 0.549 206 H N 0.750 119.825 119.070 0.007 0.000 2.554 206 H HA -0.005 4.551 4.556 0.001 0.000 0.290 206 H C -0.207 175.124 175.328 0.006 0.000 1.058 206 H CA 0.532 56.584 56.048 0.005 0.000 1.224 206 H CB -0.155 29.610 29.762 0.005 0.000 1.359 206 H HN 0.285 nan 8.280 nan 0.000 0.589 207 N N 0.462 119.234 118.700 0.119 0.000 2.844 207 N HA 0.079 4.819 4.740 -0.000 0.000 0.268 207 N C 0.170 175.708 175.510 0.046 0.000 1.574 207 N CA -0.067 53.023 53.050 0.067 0.000 0.838 207 N CB 1.050 39.566 38.487 0.049 0.000 1.177 207 N HN 0.186 nan 8.380 nan 0.000 0.495 208 G N 0.907 109.734 108.800 0.044 0.000 1.969 208 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.238 208 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.238 208 G C 0.342 175.258 174.900 0.026 0.000 0.690 208 G CA 1.090 46.209 45.100 0.032 0.000 0.979 208 G HN 0.787 nan 8.290 nan 0.000 0.375 209 K N 0.862 121.278 120.400 0.026 0.000 2.426 209 K HA 0.675 4.995 4.320 -0.000 0.000 0.251 209 K C -0.592 176.021 176.600 0.022 0.000 0.941 209 K CA -0.814 55.486 56.287 0.022 0.000 0.808 209 K CB 1.705 34.217 32.500 0.020 0.000 1.265 209 K HN 0.239 nan 8.250 nan 0.000 0.432 210 D N 0.971 121.383 120.400 0.020 0.000 2.185 210 D HA 0.602 5.242 4.640 -0.000 0.000 0.247 210 D C -0.967 175.346 176.300 0.023 0.000 1.027 210 D CA -0.521 53.492 54.000 0.022 0.000 0.861 210 D CB 2.101 42.913 40.800 0.020 0.000 1.202 210 D HN 0.217 nan 8.370 nan 0.000 0.453 211 V N 1.923 121.854 119.914 0.028 0.000 2.488 211 V HA 0.143 4.263 4.120 -0.000 0.000 0.293 211 V C -0.048 176.068 176.094 0.037 0.000 1.027 211 V CA -0.779 61.539 62.300 0.030 0.000 0.862 211 V CB 1.855 33.697 31.823 0.033 0.000 1.008 211 V HN 0.438 nan 8.190 nan 0.000 0.428 212 E N 4.805 125.024 120.200 0.032 0.000 2.052 212 E HA 0.406 4.756 4.350 -0.000 0.000 0.283 212 E C -0.605 176.013 176.600 0.030 0.000 1.071 212 E CA -0.348 56.073 56.400 0.036 0.000 0.851 212 E CB 0.628 30.344 29.700 0.026 0.000 1.066 212 E HN 0.581 nan 8.360 nan 0.000 0.396 213 L N 4.648 125.896 121.223 0.043 0.000 2.439 213 L HA 0.208 4.548 4.340 -0.000 0.000 0.269 213 L C 0.312 177.184 176.870 0.002 0.000 1.179 213 L CA -0.323 54.535 54.840 0.030 0.000 0.828 213 L CB 0.348 42.437 42.059 0.051 0.000 1.106 213 L HN 0.419 nan 8.230 nan 0.000 0.467 214 L N 1.830 123.052 121.223 -0.003 0.000 2.357 214 L HA 0.165 4.505 4.340 -0.000 0.000 0.273 214 L C 1.180 178.049 176.870 -0.001 0.000 1.080 214 L CA -0.650 54.183 54.840 -0.012 0.000 0.803 214 L CB 1.091 43.138 42.059 -0.020 0.000 1.174 214 L HN 0.666 nan 8.230 nan 0.000 0.443 215 D N 1.260 121.662 120.400 0.002 0.000 2.268 215 D HA -0.274 4.365 4.640 -0.000 0.000 0.189 215 D C 1.310 177.679 176.300 0.115 0.000 1.010 215 D CA 2.216 56.254 54.000 0.064 0.000 0.862 215 D CB -0.119 40.714 40.800 0.055 0.000 0.943 215 D HN 0.620 nan 8.370 nan 0.000 0.451 216 D N 0.620 121.045 120.400 0.041 0.000 2.160 216 D HA -0.200 4.440 4.640 -0.000 0.000 0.189 216 D C 2.351 178.706 176.300 0.091 0.000 1.003 216 D CA 0.800 54.821 54.000 0.036 0.000 0.846 216 D CB -0.679 40.124 40.800 0.006 0.000 0.949 216 D HN 0.194 nan 8.370 nan 0.000 0.446 217 L N 0.810 122.077 121.223 0.075 0.000 2.093 217 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 217 L C 2.486 179.415 176.870 0.099 0.000 1.085 217 L CA 1.356 56.254 54.840 0.097 0.000 0.755 217 L CB -0.618 41.486 42.059 0.075 0.000 0.904 217 L HN 0.024 nan 8.230 nan 0.000 0.435 218 A N -1.933 120.927 122.820 0.067 0.000 1.930 218 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 218 A C 2.214 179.812 177.584 0.023 0.000 1.175 218 A CA 1.430 53.479 52.037 0.019 0.000 0.627 218 A CB -0.773 18.134 19.000 -0.154 0.000 0.815 218 A HN 0.547 nan 8.150 nan 0.000 0.443 219 H N -1.318 117.750 119.070 -0.002 0.000 2.428 219 H HA -0.035 4.521 4.556 0.000 0.000 0.296 219 H C 1.844 177.194 175.328 0.037 0.000 1.062 219 H CA 1.771 57.825 56.048 0.010 0.000 1.350 219 H CB 0.217 29.975 29.762 -0.006 0.000 1.403 219 H HN 0.468 nan 8.280 nan 0.000 0.533 220 T N 0.702 115.363 114.554 0.179 0.000 2.983 220 T HA 0.131 4.480 4.350 -0.000 0.000 0.250 220 T C 1.115 175.898 174.700 0.138 0.000 1.037 220 T CA -0.116 62.080 62.100 0.160 0.000 1.142 220 T CB 0.221 69.202 68.868 0.190 0.000 0.876 220 T HN 0.057 nan 8.240 nan 0.000 0.455 221 I N 2.741 123.384 120.570 0.122 0.000 2.683 221 I HA 0.060 4.230 4.170 -0.000 0.000 0.286 221 I C 0.410 176.577 176.117 0.082 0.000 1.175 221 I CA 0.504 61.864 61.300 0.099 0.000 1.429 221 I CB 0.342 38.397 38.000 0.092 0.000 1.371 221 I HN -0.017 nan 8.210 nan 0.000 0.569 222 R N 7.002 127.544 120.500 0.070 0.000 2.437 222 R HA 0.519 4.859 4.340 -0.000 0.000 0.310 222 R C 0.075 176.401 176.300 0.042 0.000 0.955 222 R CA -0.625 55.508 56.100 0.056 0.000 0.851 222 R CB 1.777 32.111 30.300 0.058 0.000 1.161 222 R HN 0.604 nan 8.270 nan 0.000 0.446 223 I N -1.484 119.107 120.570 0.035 0.000 4.248 223 I HA 0.516 4.686 4.170 -0.000 0.000 0.223 223 I C -0.173 175.958 176.117 0.023 0.000 1.538 223 I CA -0.457 60.859 61.300 0.026 0.000 0.932 223 I CB 0.762 38.773 38.000 0.020 0.000 1.749 223 I HN 0.516 nan 8.210 nan 0.000 0.762 224 E N 0.923 121.134 120.200 0.018 0.000 3.287 224 E HA 0.112 4.462 4.350 -0.000 0.000 0.355 224 E C -1.476 175.132 176.600 0.013 0.000 1.027 224 E CA -0.465 55.944 56.400 0.016 0.000 0.840 224 E CB 1.321 31.032 29.700 0.018 0.000 1.273 224 E HN 0.623 nan 8.360 nan 0.000 0.458 225 E N 2.524 122.729 120.200 0.010 0.000 2.422 225 E HA 0.331 4.680 4.350 -0.000 0.000 0.260 225 E C -0.593 176.012 176.600 0.009 0.000 1.108 225 E CA 0.166 56.570 56.400 0.007 0.000 0.943 225 E CB 0.514 30.217 29.700 0.004 0.000 0.961 225 E HN 0.406 nan 8.360 nan 0.000 0.443 226 L N 0.000 121.228 121.223 0.008 0.000 2.949 226 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 226 L CA 0.000 54.845 54.840 0.008 0.000 0.813 226 L CB 0.000 42.066 42.059 0.012 0.000 0.961 226 L HN 0.000 nan 8.230 nan 0.000 0.502