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 3l8i_1_A DATA FIRST_RESID 15 DATA SEQUENCE TSMVSMPLYA VMYPVFNELE RVNLSAAQTL RAAFIKAEKE NPGLTQDIIM DATA SEQUENCE KILEKKSVEV NFTESLLRMA ADDVEEYMIE RPEPEFQDLN EKARALKQIL DATA SEQUENCE SKIPDEINDR VRFLQTIKDI ASAIKELLDT VNNVFKKYQY QNRRALEHQK DATA SEQUENCE KEFVKYSKSF SDTLKTYFKD GKAINVFVSA NRLIHQTNLI LQTFKTVA 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.705 174.700 0.009 0.000 1.109 15 T CA 0.000 62.104 62.100 0.007 0.000 1.349 15 T CB 0.000 68.873 68.868 0.007 0.000 0.612 16 S N 1.637 117.346 115.700 0.015 0.000 2.704 16 S HA 0.733 5.208 4.470 0.009 0.000 0.296 16 S C 0.466 175.080 174.600 0.023 0.000 1.138 16 S CA -0.665 57.545 58.200 0.017 0.000 0.875 16 S CB 1.678 64.889 63.200 0.018 0.000 1.151 16 S HN 0.582 nan 8.310 nan 0.000 0.500 17 M N 1.362 120.976 119.600 0.024 0.000 2.655 17 M HA 0.310 4.796 4.480 0.009 0.000 0.311 17 M C 0.961 177.288 176.300 0.044 0.000 1.229 17 M CA -0.446 54.873 55.300 0.033 0.000 0.972 17 M CB 0.020 32.634 32.600 0.023 0.000 1.366 17 M HN 0.522 nan 8.290 nan 0.000 0.500 18 V N -2.657 117.283 119.914 0.043 0.000 2.688 18 V HA -0.096 4.030 4.120 0.009 0.000 0.256 18 V C 1.583 177.712 176.094 0.057 0.000 1.084 18 V CA 1.853 64.179 62.300 0.044 0.000 1.103 18 V CB -0.933 30.912 31.823 0.038 0.000 0.688 18 V HN 0.647 nan 8.190 nan 0.000 0.480 19 S N -0.602 115.148 115.700 0.083 0.000 2.554 19 S HA 0.333 4.808 4.470 0.009 0.000 0.226 19 S C 1.355 176.046 174.600 0.152 0.000 0.980 19 S CA 0.485 58.748 58.200 0.106 0.000 0.939 19 S CB 0.155 63.445 63.200 0.149 0.000 0.832 19 S HN 0.654 nan 8.310 nan 0.000 0.486 20 M N 2.584 122.264 119.600 0.133 0.000 2.082 20 M HA -0.096 4.390 4.480 0.009 0.000 0.258 20 M C -1.451 174.914 176.300 0.108 0.000 1.069 20 M CA 2.023 57.408 55.300 0.142 0.000 1.102 20 M CB -1.078 31.565 32.600 0.072 0.000 1.336 20 M HN 0.086 nan 8.290 nan 0.000 0.404 21 P HA -0.150 nan 4.420 nan 0.000 0.219 21 P C 1.504 178.793 177.300 -0.017 0.000 1.146 21 P CA 0.933 64.043 63.100 0.017 0.000 0.808 21 P CB -0.348 31.361 31.700 0.014 0.000 0.779 22 L N -1.263 119.926 121.223 -0.056 0.000 2.013 22 L HA -0.202 4.144 4.340 0.009 0.000 0.212 22 L C 1.991 178.760 176.870 -0.168 0.000 1.073 22 L CA 2.096 56.838 54.840 -0.164 0.000 0.753 22 L CB -1.403 40.437 42.059 -0.365 0.000 0.890 22 L HN -0.027 nan 8.230 nan 0.000 0.432 23 Y N -1.148 119.136 120.300 -0.026 0.000 2.448 23 Y HA 0.262 4.817 4.550 0.009 0.000 0.289 23 Y C 2.386 178.238 175.900 -0.080 0.000 1.114 23 Y CA 0.685 58.669 58.100 -0.193 0.000 1.235 23 Y CB -0.732 37.548 38.460 -0.300 0.000 1.045 23 Y HN 0.239 nan 8.280 nan 0.000 0.554 24 A N -0.883 121.993 122.820 0.094 0.000 2.030 24 A HA 0.093 4.419 4.320 0.009 0.000 0.215 24 A C 1.927 179.521 177.584 0.016 0.000 1.164 24 A CA 1.435 53.501 52.037 0.048 0.000 0.697 24 A CB -0.515 18.506 19.000 0.035 0.000 0.827 24 A HN 0.198 nan 8.150 nan 0.000 0.457 25 V N -1.294 118.614 119.914 -0.011 0.000 2.870 25 V HA 0.001 4.126 4.120 0.009 0.000 0.232 25 V C 2.322 178.331 176.094 -0.142 0.000 1.161 25 V CA 0.964 63.222 62.300 -0.071 0.000 1.204 25 V CB -0.567 31.204 31.823 -0.086 0.000 1.003 25 V HN 0.325 nan 8.190 nan 0.000 0.499 26 M N -0.684 118.807 119.600 -0.182 0.000 2.132 26 M HA -0.085 4.400 4.480 0.009 0.000 0.263 26 M C 2.224 178.351 176.300 -0.288 0.000 1.065 26 M CA 1.704 56.753 55.300 -0.418 0.000 1.122 26 M CB -1.218 31.084 32.600 -0.497 0.000 1.365 26 M HN 0.361 nan 8.290 nan 0.000 0.411 27 Y N 0.392 120.607 120.300 -0.141 0.000 2.070 27 Y HA -0.173 4.382 4.550 0.009 0.000 0.280 27 Y C -0.295 175.594 175.900 -0.018 0.000 1.148 27 Y CA 2.079 60.185 58.100 0.011 0.000 1.125 27 Y CB -2.304 36.204 38.460 0.080 0.000 0.975 27 Y HN 0.198 nan 8.280 nan 0.000 0.492 28 P HA -0.185 nan 4.420 nan 0.000 0.216 28 P C 1.937 179.209 177.300 -0.048 0.000 1.150 28 P CA 1.801 64.928 63.100 0.045 0.000 0.843 28 P CB -0.073 31.639 31.700 0.020 0.000 0.787 29 V N -1.345 118.462 119.914 -0.179 0.000 2.287 29 V HA -0.251 3.875 4.120 0.009 0.000 0.248 29 V C 2.164 178.097 176.094 -0.269 0.000 1.053 29 V CA 1.925 64.039 62.300 -0.310 0.000 1.027 29 V CB -1.327 30.169 31.823 -0.545 0.000 0.646 29 V HN -0.027 nan 8.190 nan 0.000 0.447 30 F N 0.576 120.461 119.950 -0.108 0.000 2.206 30 F HA -0.030 4.502 4.527 0.009 0.000 0.298 30 F C 2.289 178.044 175.800 -0.076 0.000 1.090 30 F CA 0.898 58.828 58.000 -0.117 0.000 1.323 30 F CB -1.121 37.762 39.000 -0.195 0.000 1.028 30 F HN 0.192 nan 8.300 nan 0.000 0.492 31 N N 0.554 119.316 118.700 0.104 0.000 2.149 31 N HA -0.176 4.569 4.740 0.009 0.000 0.188 31 N C 1.439 176.983 175.510 0.057 0.000 1.019 31 N CA 1.391 54.487 53.050 0.076 0.000 0.857 31 N CB -0.469 38.070 38.487 0.087 0.000 0.997 31 N HN 0.389 nan 8.380 nan 0.000 0.426 32 E N -0.393 119.830 120.200 0.038 0.000 2.489 32 E HA 0.155 4.511 4.350 0.009 0.000 0.193 32 E C 0.920 177.540 176.600 0.034 0.000 1.057 32 E CA -0.009 56.407 56.400 0.027 0.000 0.866 32 E CB 0.224 29.928 29.700 0.007 0.000 0.916 32 E HN 0.278 nan 8.360 nan 0.000 0.500 33 L N 0.461 121.716 121.223 0.053 0.000 2.667 33 L HA 0.113 4.459 4.340 0.009 0.000 0.232 33 L C 1.547 178.455 176.870 0.064 0.000 1.138 33 L CA 0.120 54.999 54.840 0.065 0.000 0.921 33 L CB 0.204 42.323 42.059 0.099 0.000 1.180 33 L HN 0.098 nan 8.230 nan 0.000 0.487 34 E N 0.170 120.405 120.200 0.057 0.000 2.204 34 E HA -0.139 4.217 4.350 0.009 0.000 0.194 34 E C 1.864 178.487 176.600 0.039 0.000 0.989 34 E CA 0.576 57.002 56.400 0.045 0.000 0.824 34 E CB 0.203 29.927 29.700 0.040 0.000 0.756 34 E HN 0.284 nan 8.360 nan 0.000 0.477 35 R N 0.457 120.982 120.500 0.042 0.000 2.240 35 R HA -0.002 4.343 4.340 0.009 0.000 0.203 35 R C 2.113 178.439 176.300 0.043 0.000 1.011 35 R CA 0.318 56.444 56.100 0.043 0.000 1.007 35 R CB 0.033 30.362 30.300 0.048 0.000 0.911 35 R HN 0.095 nan 8.270 nan 0.000 0.468 36 V N 0.441 120.381 119.914 0.044 0.000 2.239 36 V HA -0.123 4.002 4.120 0.009 0.000 0.242 36 V C 0.672 176.788 176.094 0.037 0.000 1.038 36 V CA 1.372 63.697 62.300 0.041 0.000 1.002 36 V CB -0.383 31.466 31.823 0.043 0.000 0.641 36 V HN 0.305 nan 8.190 nan 0.000 0.449 37 N N -0.810 117.912 118.700 0.036 0.000 2.701 37 N HA 0.236 4.982 4.740 0.009 0.000 0.258 37 N C 0.063 175.584 175.510 0.019 0.000 1.262 37 N CA -0.285 52.781 53.050 0.026 0.000 0.780 37 N CB 1.011 39.512 38.487 0.024 0.000 1.380 37 N HN 0.065 nan 8.380 nan 0.000 0.548 38 L N 2.631 123.863 121.223 0.015 0.000 2.034 38 L HA -0.219 4.126 4.340 0.009 0.000 0.217 38 L C 2.252 179.113 176.870 -0.015 0.000 1.077 38 L CA 2.624 57.467 54.840 0.006 0.000 0.769 38 L CB -0.766 41.298 42.059 0.008 0.000 0.890 38 L HN 0.739 nan 8.230 nan 0.000 0.435 39 S N -1.224 114.466 115.700 -0.016 0.000 2.387 39 S HA -0.059 4.417 4.470 0.009 0.000 0.226 39 S C 2.089 176.657 174.600 -0.054 0.000 1.026 39 S CA 0.759 58.941 58.200 -0.030 0.000 0.972 39 S CB -0.878 62.310 63.200 -0.020 0.000 0.814 39 S HN 0.497 nan 8.310 nan 0.000 0.477 40 A N 2.403 125.196 122.820 -0.045 0.000 1.873 40 A HA 0.342 4.667 4.320 0.009 0.000 0.215 40 A C 2.596 180.095 177.584 -0.141 0.000 1.186 40 A CA 1.750 53.747 52.037 -0.066 0.000 0.616 40 A CB -1.631 17.355 19.000 -0.023 0.000 0.823 40 A HN 0.898 nan 8.150 nan 0.000 0.442 41 A N -0.497 122.263 122.820 -0.100 0.000 1.884 41 A HA -0.324 4.001 4.320 0.009 0.000 0.219 41 A C 2.138 179.544 177.584 -0.298 0.000 1.197 41 A CA 2.092 54.036 52.037 -0.155 0.000 0.637 41 A CB -0.813 18.192 19.000 0.007 0.000 0.827 41 A HN 0.663 nan 8.150 nan 0.000 0.450 42 Q N -1.301 118.395 119.800 -0.173 0.000 2.030 42 Q HA -0.151 4.195 4.340 0.009 0.000 0.204 42 Q C 2.255 178.134 176.000 -0.201 0.000 0.986 42 Q CA 2.154 57.858 55.803 -0.164 0.000 0.843 42 Q CB -0.458 28.227 28.738 -0.088 0.000 0.904 42 Q HN 0.712 nan 8.270 nan 0.000 0.420 43 T N 1.025 115.474 114.554 -0.176 0.000 2.833 43 T HA -0.076 4.280 4.350 0.009 0.000 0.269 43 T C 1.760 176.338 174.700 -0.204 0.000 1.054 43 T CA 0.859 62.870 62.100 -0.149 0.000 1.135 43 T CB -0.051 68.756 68.868 -0.101 0.000 0.869 43 T HN 0.144 nan 8.240 nan 0.000 0.466 44 L N -0.229 120.774 121.223 -0.365 0.000 2.162 44 L HA 0.151 4.497 4.340 0.009 0.000 0.205 44 L C 2.883 179.435 176.870 -0.531 0.000 1.086 44 L CA 0.679 55.248 54.840 -0.451 0.000 0.778 44 L CB -0.327 41.347 42.059 -0.641 0.000 0.928 44 L HN 0.044 nan 8.230 nan 0.000 0.446 45 R N 0.281 120.291 120.500 -0.817 0.000 2.080 45 R HA -0.207 4.139 4.340 0.009 0.000 0.236 45 R C 2.391 178.609 176.300 -0.136 0.000 1.137 45 R CA 1.727 57.569 56.100 -0.430 0.000 0.943 45 R CB -0.539 29.500 30.300 -0.436 0.000 0.846 45 R HN 0.363 nan 8.270 nan 0.000 0.431 46 A N 0.767 123.503 122.820 -0.141 0.000 1.948 46 A HA -0.192 4.133 4.320 0.009 0.000 0.220 46 A C 2.305 179.881 177.584 -0.013 0.000 1.177 46 A CA 1.979 53.986 52.037 -0.050 0.000 0.636 46 A CB -0.610 18.355 19.000 -0.059 0.000 0.815 46 A HN 0.493 nan 8.150 nan 0.000 0.449 47 A N -1.363 121.439 122.820 -0.030 0.000 1.872 47 A HA 0.075 4.400 4.320 0.009 0.000 0.214 47 A C 1.978 179.544 177.584 -0.029 0.000 1.187 47 A CA 1.329 53.342 52.037 -0.041 0.000 0.614 47 A CB -0.735 18.218 19.000 -0.077 0.000 0.826 47 A HN 0.452 nan 8.150 nan 0.000 0.442 48 F N 0.237 120.168 119.950 -0.031 0.000 2.095 48 F HA -0.187 4.346 4.527 0.010 0.000 0.298 48 F C 2.180 177.989 175.800 0.014 0.000 1.104 48 F CA 1.728 59.743 58.000 0.025 0.000 1.232 48 F CB -0.342 38.724 39.000 0.110 0.000 0.987 48 F HN 0.128 nan 8.300 nan 0.000 0.475 49 I N -0.182 120.507 120.570 0.198 0.000 2.208 49 I HA -0.341 3.835 4.170 0.009 0.000 0.245 49 I C 2.548 178.716 176.117 0.085 0.000 1.097 49 I CA 1.454 62.838 61.300 0.139 0.000 1.363 49 I CB -0.520 37.576 38.000 0.160 0.000 1.051 49 I HN 0.084 nan 8.210 nan 0.000 0.413 50 K N 1.327 121.757 120.400 0.051 0.000 2.026 50 K HA -0.203 4.122 4.320 0.009 0.000 0.208 50 K C 2.232 178.834 176.600 0.003 0.000 1.048 50 K CA 1.653 57.953 56.287 0.021 0.000 0.929 50 K CB -0.128 32.371 32.500 -0.002 0.000 0.713 50 K HN 0.301 nan 8.250 nan 0.000 0.439 51 A N 1.129 123.933 122.820 -0.028 0.000 1.902 51 A HA -0.199 4.126 4.320 0.009 0.000 0.217 51 A C 1.963 179.539 177.584 -0.014 0.000 1.181 51 A CA 1.960 53.963 52.037 -0.056 0.000 0.623 51 A CB -0.530 18.377 19.000 -0.155 0.000 0.818 51 A HN 0.484 nan 8.150 nan 0.000 0.443 52 E N -0.008 120.207 120.200 0.025 0.000 2.152 52 E HA -0.145 4.210 4.350 0.009 0.000 0.192 52 E C 1.911 178.538 176.600 0.045 0.000 0.983 52 E CA 1.560 57.987 56.400 0.045 0.000 0.818 52 E CB -0.181 29.555 29.700 0.062 0.000 0.758 52 E HN 0.580 nan 8.360 nan 0.000 0.467 53 K N 0.381 120.811 120.400 0.049 0.000 2.057 53 K HA -0.145 4.181 4.320 0.009 0.000 0.207 53 K C 1.916 178.536 176.600 0.034 0.000 1.049 53 K CA 1.716 58.033 56.287 0.052 0.000 0.931 53 K CB 0.003 32.537 32.500 0.056 0.000 0.714 53 K HN 0.156 nan 8.250 nan 0.000 0.440 54 E N -0.124 120.087 120.200 0.019 0.000 2.107 54 E HA -0.068 4.288 4.350 0.009 0.000 0.191 54 E C -0.023 176.583 176.600 0.010 0.000 0.982 54 E CA 0.696 57.102 56.400 0.010 0.000 0.809 54 E CB 0.123 29.822 29.700 -0.002 0.000 0.756 54 E HN 0.300 nan 8.360 nan 0.000 0.459 55 N N 1.487 120.193 118.700 0.010 0.000 2.844 55 N HA 0.210 4.955 4.740 0.009 0.000 0.268 55 N C -2.780 172.742 175.510 0.021 0.000 1.574 55 N CA -1.164 51.892 53.050 0.010 0.000 0.838 55 N CB 1.365 39.850 38.487 -0.003 0.000 1.177 55 N HN -0.058 nan 8.380 nan 0.000 0.495 56 P HA 0.022 nan 4.420 nan 0.000 0.261 56 P C 1.090 178.410 177.300 0.032 0.000 1.183 56 P CA 1.115 64.237 63.100 0.036 0.000 0.761 56 P CB 0.472 32.194 31.700 0.037 0.000 0.785 57 G N 2.301 111.124 108.800 0.038 0.000 2.238 57 G HA2 -0.292 3.673 3.960 0.009 0.000 0.217 57 G HA3 -0.292 3.673 3.960 0.009 0.000 0.217 57 G C 0.667 175.590 174.900 0.038 0.000 0.996 57 G CA 0.212 45.334 45.100 0.036 0.000 0.632 57 G HN 0.547 nan 8.290 nan 0.000 0.503 58 L N 1.830 123.075 121.223 0.037 0.000 1.994 58 L HA 0.099 4.445 4.340 0.009 0.000 0.208 58 L C 2.811 179.723 176.870 0.070 0.000 1.071 58 L CA 3.604 58.466 54.840 0.036 0.000 0.745 58 L CB -1.162 40.904 42.059 0.012 0.000 0.892 58 L HN 0.303 nan 8.230 nan 0.000 0.431 59 T N -0.757 113.864 114.554 0.112 0.000 2.699 59 T HA -0.308 4.048 4.350 0.009 0.000 0.268 59 T C 1.732 176.502 174.700 0.117 0.000 1.036 59 T CA 1.735 63.950 62.100 0.192 0.000 1.147 59 T CB -0.354 68.636 68.868 0.204 0.000 0.862 59 T HN 0.461 nan 8.240 nan 0.000 0.446 60 Q N 1.544 121.386 119.800 0.071 0.000 2.050 60 Q HA -0.153 4.193 4.340 0.009 0.000 0.202 60 Q C 1.788 177.815 176.000 0.044 0.000 0.980 60 Q CA 1.868 57.699 55.803 0.046 0.000 0.840 60 Q CB -0.616 28.143 28.738 0.036 0.000 0.898 60 Q HN 0.394 nan 8.270 nan 0.000 0.424 61 D N -0.126 120.301 120.400 0.044 0.000 2.123 61 D HA -0.139 4.506 4.640 0.009 0.000 0.196 61 D C 1.948 178.275 176.300 0.045 0.000 0.992 61 D CA 1.374 55.396 54.000 0.036 0.000 0.833 61 D CB -0.214 40.603 40.800 0.028 0.000 0.954 61 D HN 0.385 nan 8.370 nan 0.000 0.455 62 I N 0.568 121.180 120.570 0.070 0.000 2.179 62 I HA -0.243 3.933 4.170 0.009 0.000 0.242 62 I C 2.371 178.534 176.117 0.078 0.000 1.088 62 I CA 0.767 62.121 61.300 0.091 0.000 1.357 62 I CB -0.146 37.957 38.000 0.171 0.000 1.051 62 I HN -0.046 nan 8.210 nan 0.000 0.409 63 I N -0.244 120.368 120.570 0.070 0.000 2.163 63 I HA -0.323 3.853 4.170 0.009 0.000 0.243 63 I C 2.530 178.660 176.117 0.020 0.000 1.085 63 I CA 1.232 62.549 61.300 0.030 0.000 1.347 63 I CB -0.281 37.723 38.000 0.007 0.000 1.044 63 I HN 0.243 nan 8.210 nan 0.000 0.408 64 M N 0.304 119.918 119.600 0.023 0.000 2.159 64 M HA -0.172 4.313 4.480 0.009 0.000 0.263 64 M C 2.162 178.473 176.300 0.017 0.000 1.063 64 M CA 1.687 56.997 55.300 0.017 0.000 1.110 64 M CB -0.944 31.666 32.600 0.016 0.000 1.374 64 M HN 0.182 nan 8.290 nan 0.000 0.411 65 K N -0.294 120.119 120.400 0.022 0.000 2.217 65 K HA -0.014 4.312 4.320 0.009 0.000 0.202 65 K C 1.966 178.577 176.600 0.019 0.000 1.051 65 K CA 0.944 57.243 56.287 0.020 0.000 0.952 65 K CB -0.058 32.455 32.500 0.021 0.000 0.736 65 K HN 0.339 nan 8.250 nan 0.000 0.453 66 I N 1.203 121.786 120.570 0.022 0.000 2.233 66 I HA -0.251 3.925 4.170 0.009 0.000 0.243 66 I C 2.158 178.283 176.117 0.013 0.000 1.093 66 I CA 1.043 62.354 61.300 0.017 0.000 1.380 66 I CB -0.238 37.773 38.000 0.018 0.000 1.067 66 I HN 0.056 nan 8.210 nan 0.000 0.413 67 L N 0.371 121.600 121.223 0.010 0.000 2.187 67 L HA -0.204 4.142 4.340 0.009 0.000 0.213 67 L C 2.176 179.053 176.870 0.012 0.000 1.100 67 L CA 1.350 56.195 54.840 0.008 0.000 0.765 67 L CB -0.635 41.426 42.059 0.004 0.000 0.904 67 L HN 0.303 nan 8.230 nan 0.000 0.437 68 E N -0.085 120.122 120.200 0.012 0.000 2.347 68 E HA -0.106 4.250 4.350 0.009 0.000 0.196 68 E C 1.234 177.843 176.600 0.015 0.000 1.008 68 E CA 0.455 56.862 56.400 0.012 0.000 0.852 68 E CB 0.220 29.926 29.700 0.011 0.000 0.783 68 E HN 0.283 nan 8.360 nan 0.000 0.505 69 K N 0.709 121.119 120.400 0.016 0.000 2.437 69 K HA 0.057 4.383 4.320 0.009 0.000 0.205 69 K C 1.226 177.843 176.600 0.028 0.000 1.026 69 K CA -0.018 56.280 56.287 0.018 0.000 1.153 69 K CB 0.565 33.072 32.500 0.011 0.000 0.863 69 K HN -0.088 nan 8.250 nan 0.000 0.502 70 K N 1.671 122.088 120.400 0.030 0.000 2.052 70 K HA -0.201 4.125 4.320 0.009 0.000 0.215 70 K C 1.843 178.476 176.600 0.054 0.000 1.053 70 K CA 2.227 58.538 56.287 0.040 0.000 0.934 70 K CB -0.305 32.214 32.500 0.031 0.000 0.717 70 K HN -0.053 nan 8.250 nan 0.000 0.450 71 S N -0.433 115.294 115.700 0.046 0.000 2.359 71 S HA -0.164 4.312 4.470 0.009 0.000 0.223 71 S C 1.938 176.574 174.600 0.061 0.000 1.039 71 S CA 1.529 59.759 58.200 0.051 0.000 1.042 71 S CB -0.461 62.761 63.200 0.037 0.000 0.915 71 S HN 0.200 nan 8.310 nan 0.000 0.439 72 V N 1.584 121.530 119.914 0.053 0.000 2.255 72 V HA -0.184 3.941 4.120 0.009 0.000 0.247 72 V C 2.563 178.719 176.094 0.103 0.000 1.051 72 V CA 2.190 64.526 62.300 0.061 0.000 1.018 72 V CB -0.698 31.144 31.823 0.032 0.000 0.641 72 V HN 0.408 nan 8.190 nan 0.000 0.445 73 E N 0.027 120.285 120.200 0.097 0.000 2.204 73 E HA -0.146 4.210 4.350 0.009 0.000 0.195 73 E C 1.883 178.597 176.600 0.189 0.000 0.990 73 E CA 1.269 57.756 56.400 0.145 0.000 0.821 73 E CB -0.238 29.520 29.700 0.098 0.000 0.750 73 E HN 0.421 nan 8.360 nan 0.000 0.477 74 V N 1.217 121.219 119.914 0.146 0.000 2.488 74 V HA -0.150 3.976 4.120 0.009 0.000 0.246 74 V C 2.358 178.512 176.094 0.101 0.000 1.046 74 V CA 1.632 64.029 62.300 0.161 0.000 1.053 74 V CB -0.732 31.193 31.823 0.170 0.000 0.679 74 V HN 0.434 nan 8.190 nan 0.000 0.458 75 N N 0.145 118.897 118.700 0.087 0.000 2.104 75 N HA -0.234 4.511 4.740 0.009 0.000 0.190 75 N C 1.993 177.538 175.510 0.059 0.000 1.024 75 N CA 1.802 54.879 53.050 0.045 0.000 0.853 75 N CB -0.130 38.392 38.487 0.058 0.000 1.008 75 N HN 0.474 nan 8.380 nan 0.000 0.424 76 F N 1.842 121.784 119.950 -0.014 0.000 2.113 76 F HA -0.059 4.474 4.527 0.009 0.000 0.297 76 F C 2.387 178.175 175.800 -0.021 0.000 1.103 76 F CA 1.434 59.425 58.000 -0.014 0.000 1.248 76 F CB -0.793 38.209 39.000 0.003 0.000 0.999 76 F HN -0.060 nan 8.300 nan 0.000 0.475 77 T N 0.258 114.767 114.554 -0.075 0.000 2.788 77 T HA -0.193 4.163 4.350 0.009 0.000 0.268 77 T C 1.709 176.253 174.700 -0.260 0.000 1.044 77 T CA 1.712 63.721 62.100 -0.152 0.000 1.139 77 T CB -0.382 68.548 68.868 0.103 0.000 0.867 77 T HN 0.386 nan 8.240 nan 0.000 0.454 78 E N 1.081 121.082 120.200 -0.332 0.000 2.049 78 E HA -0.138 4.218 4.350 0.009 0.000 0.198 78 E C 2.603 178.993 176.600 -0.350 0.000 1.007 78 E CA 1.473 57.563 56.400 -0.517 0.000 0.809 78 E CB -0.205 29.192 29.700 -0.505 0.000 0.749 78 E HN 0.334 nan 8.360 nan 0.000 0.450 79 S N 0.703 116.219 115.700 -0.306 0.000 2.370 79 S HA -0.154 4.322 4.470 0.009 0.000 0.226 79 S C 1.880 176.298 174.600 -0.305 0.000 1.033 79 S CA 0.747 58.788 58.200 -0.266 0.000 1.011 79 S CB -0.190 62.880 63.200 -0.217 0.000 0.852 79 S HN 0.082 nan 8.310 nan 0.000 0.457 80 L N 1.063 122.008 121.223 -0.463 0.000 2.046 80 L HA -0.031 4.314 4.340 0.009 0.000 0.208 80 L C 2.130 178.882 176.870 -0.196 0.000 1.077 80 L CA 1.302 55.921 54.840 -0.370 0.000 0.747 80 L CB -0.897 40.888 42.059 -0.456 0.000 0.896 80 L HN 0.290 nan 8.230 nan 0.000 0.432 81 L N -0.708 120.403 121.223 -0.186 0.000 2.093 81 L HA -0.158 4.188 4.340 0.009 0.000 0.208 81 L C 2.624 179.435 176.870 -0.098 0.000 1.085 81 L CA 1.603 56.377 54.840 -0.110 0.000 0.755 81 L CB -0.581 41.416 42.059 -0.103 0.000 0.904 81 L HN 0.189 nan 8.230 nan 0.000 0.435 82 R N -1.159 119.264 120.500 -0.130 0.000 2.120 82 R HA -0.128 4.218 4.340 0.009 0.000 0.234 82 R C 2.141 178.401 176.300 -0.066 0.000 1.123 82 R CA 1.531 57.575 56.100 -0.093 0.000 0.975 82 R CB -0.455 29.782 30.300 -0.104 0.000 0.866 82 R HN 0.418 nan 8.270 nan 0.000 0.446 83 M N 0.410 119.964 119.600 -0.077 0.000 2.349 83 M HA 0.015 4.501 4.480 0.009 0.000 0.266 83 M C 1.793 178.080 176.300 -0.023 0.000 1.076 83 M CA 1.335 56.605 55.300 -0.050 0.000 1.126 83 M CB -0.228 32.334 32.600 -0.063 0.000 1.392 83 M HN 0.096 nan 8.290 nan 0.000 0.440 84 A N 0.041 122.846 122.820 -0.025 0.000 2.172 84 A HA 0.141 4.467 4.320 0.009 0.000 0.216 84 A C 2.198 179.791 177.584 0.015 0.000 1.154 84 A CA 1.296 53.337 52.037 0.006 0.000 0.701 84 A CB -0.819 18.184 19.000 0.005 0.000 0.789 84 A HN 0.616 nan 8.150 nan 0.000 0.465 85 A N 0.508 123.328 122.820 -0.000 0.000 2.067 85 A HA 0.043 4.369 4.320 0.009 0.000 0.219 85 A C 0.521 178.112 177.584 0.013 0.000 1.158 85 A CA 1.277 53.315 52.037 0.002 0.000 0.661 85 A CB -0.320 18.675 19.000 -0.007 0.000 0.801 85 A HN 0.624 nan 8.150 nan 0.000 0.452 86 D N -1.134 119.277 120.400 0.018 0.000 2.405 86 D HA 0.295 4.941 4.640 0.009 0.000 0.264 86 D C -1.248 175.070 176.300 0.030 0.000 1.240 86 D CA -0.434 53.578 54.000 0.020 0.000 0.893 86 D CB 0.371 41.176 40.800 0.008 0.000 1.198 86 D HN 0.079 nan 8.370 nan 0.000 0.514 87 D N 1.756 122.189 120.400 0.055 0.000 2.256 87 D HA 0.225 4.871 4.640 0.009 0.000 0.240 87 D C 0.363 176.687 176.300 0.039 0.000 1.062 87 D CA -0.577 53.450 54.000 0.046 0.000 0.832 87 D CB 2.359 43.209 40.800 0.084 0.000 1.135 87 D HN 0.155 nan 8.370 nan 0.000 0.484 88 V N 3.583 123.499 119.914 0.004 0.000 3.090 88 V HA 0.023 4.149 4.120 0.009 0.000 0.237 88 V C 2.097 178.182 176.094 -0.016 0.000 1.209 88 V CA 0.309 62.611 62.300 0.003 0.000 1.209 88 V CB -0.005 31.817 31.823 -0.001 0.000 0.971 88 V HN 0.491 nan 8.190 nan 0.000 0.477 89 E N 0.531 120.705 120.200 -0.043 0.000 2.051 89 E HA -0.149 4.207 4.350 0.009 0.000 0.189 89 E C 1.976 178.521 176.600 -0.092 0.000 0.979 89 E CA 1.330 57.695 56.400 -0.057 0.000 0.803 89 E CB 0.238 29.904 29.700 -0.056 0.000 0.761 89 E HN 0.644 nan 8.360 nan 0.000 0.451 90 E N 0.128 120.222 120.200 -0.176 0.000 2.002 90 E HA -0.078 4.277 4.350 0.009 0.000 0.196 90 E C -0.313 176.168 176.600 -0.198 0.000 0.974 90 E CA 0.149 56.377 56.400 -0.287 0.000 0.853 90 E CB -0.041 29.308 29.700 -0.586 0.000 0.808 90 E HN 0.058 nan 8.360 nan 0.000 0.492 91 Y N 0.941 121.242 120.300 0.002 0.000 2.713 91 Y HA 0.190 4.746 4.550 0.010 0.000 0.341 91 Y C 0.339 176.240 175.900 0.002 0.000 1.167 91 Y CA 0.505 58.606 58.100 0.003 0.000 1.503 91 Y CB -0.203 38.254 38.460 -0.007 0.000 1.199 91 Y HN 0.164 nan 8.280 nan 0.000 0.525 92 M N 4.314 123.998 119.600 0.141 0.000 2.394 92 M HA 0.327 4.812 4.480 0.009 0.000 0.246 92 M C -2.228 174.113 176.300 0.068 0.000 0.967 92 M CA -0.526 54.825 55.300 0.085 0.000 0.835 92 M CB 0.802 33.429 32.600 0.046 0.000 2.169 92 M HN 0.409 nan 8.290 nan 0.000 0.479 93 I N 4.535 125.152 120.570 0.078 0.000 2.588 93 I HA 0.137 4.313 4.170 0.009 0.000 0.283 93 I C 1.276 177.382 176.117 -0.019 0.000 1.119 93 I CA 0.031 61.358 61.300 0.044 0.000 1.419 93 I CB 0.533 38.604 38.000 0.119 0.000 1.394 93 I HN 0.648 nan 8.210 nan 0.000 0.562 94 E N 4.779 124.933 120.200 -0.076 0.000 2.158 94 E HA -0.061 4.295 4.350 0.009 0.000 0.191 94 E C 0.388 176.922 176.600 -0.109 0.000 0.982 94 E CA 0.464 56.817 56.400 -0.079 0.000 0.823 94 E CB -0.098 29.554 29.700 -0.081 0.000 0.766 94 E HN 0.570 nan 8.360 nan 0.000 0.468 95 R N 2.012 122.384 120.500 -0.213 0.000 2.449 95 R HA 0.132 4.478 4.340 0.009 0.000 0.296 95 R C -2.089 174.156 176.300 -0.092 0.000 1.047 95 R CA -1.190 54.769 56.100 -0.235 0.000 1.018 95 R CB -0.092 29.898 30.300 -0.517 0.000 0.962 95 R HN -0.193 nan 8.270 nan 0.000 0.428 96 P HA -0.066 nan 4.420 nan 0.000 0.237 96 P C -0.581 176.752 177.300 0.056 0.000 1.178 96 P CA 0.607 63.713 63.100 0.010 0.000 0.766 96 P CB 0.198 31.896 31.700 -0.003 0.000 0.876 97 E N 1.224 121.481 120.200 0.095 0.000 2.568 97 E HA -0.099 4.257 4.350 0.009 0.000 0.262 97 E C -1.078 175.611 176.600 0.148 0.000 0.961 97 E CA -0.400 56.095 56.400 0.158 0.000 0.945 97 E CB -0.176 29.710 29.700 0.310 0.000 0.924 97 E HN 0.235 nan 8.360 nan 0.000 0.467 98 P HA -0.214 nan 4.420 nan 0.000 0.216 98 P C 0.522 177.828 177.300 0.010 0.000 1.153 98 P CA 1.410 64.532 63.100 0.036 0.000 0.858 98 P CB 0.314 32.023 31.700 0.016 0.000 0.789 99 E N -0.814 119.371 120.200 -0.025 0.000 2.085 99 E HA -0.149 4.206 4.350 0.009 0.000 0.194 99 E C 1.911 178.393 176.600 -0.196 0.000 0.994 99 E CA 1.242 57.552 56.400 -0.149 0.000 0.801 99 E CB -0.910 28.639 29.700 -0.253 0.000 0.743 99 E HN 0.259 nan 8.360 nan 0.000 0.453 100 F N 0.885 120.820 119.950 -0.024 0.000 2.163 100 F HA -0.094 4.438 4.527 0.009 0.000 0.297 100 F C 2.432 178.212 175.800 -0.033 0.000 1.094 100 F CA 1.109 59.096 58.000 -0.022 0.000 1.290 100 F CB -0.233 38.760 39.000 -0.012 0.000 1.017 100 F HN -0.009 nan 8.300 nan 0.000 0.483 101 Q N -0.303 119.588 119.800 0.152 0.000 2.167 101 Q HA -0.219 4.127 4.340 0.009 0.000 0.202 101 Q C 1.620 177.630 176.000 0.017 0.000 0.970 101 Q CA 1.546 57.391 55.803 0.070 0.000 0.855 101 Q CB -0.284 28.486 28.738 0.052 0.000 0.911 101 Q HN 0.319 nan 8.270 nan 0.000 0.438 102 D N 0.333 120.727 120.400 -0.011 0.000 2.183 102 D HA -0.130 4.516 4.640 0.009 0.000 0.203 102 D C 1.730 177.981 176.300 -0.082 0.000 0.969 102 D CA 0.323 54.294 54.000 -0.047 0.000 0.842 102 D CB 0.071 40.834 40.800 -0.062 0.000 0.957 102 D HN 0.091 nan 8.370 nan 0.000 0.484 103 L N 0.668 121.830 121.223 -0.102 0.000 2.046 103 L HA -0.097 4.249 4.340 0.009 0.000 0.208 103 L C 1.758 178.562 176.870 -0.109 0.000 1.077 103 L CA 1.626 56.371 54.840 -0.158 0.000 0.747 103 L CB -0.832 41.109 42.059 -0.197 0.000 0.896 103 L HN 0.021 nan 8.230 nan 0.000 0.432 104 N N -0.093 118.583 118.700 -0.040 0.000 2.043 104 N HA -0.232 4.514 4.740 0.009 0.000 0.193 104 N C 1.801 177.291 175.510 -0.034 0.000 1.037 104 N CA 1.948 54.985 53.050 -0.021 0.000 0.851 104 N CB -0.152 38.343 38.487 0.013 0.000 1.027 104 N HN 0.537 nan 8.380 nan 0.000 0.422 105 E N 0.425 120.605 120.200 -0.032 0.000 2.208 105 E HA -0.059 4.297 4.350 0.009 0.000 0.193 105 E C 1.714 178.288 176.600 -0.043 0.000 0.988 105 E CA 0.631 57.013 56.400 -0.030 0.000 0.828 105 E CB 0.251 29.938 29.700 -0.022 0.000 0.763 105 E HN 0.177 nan 8.360 nan 0.000 0.478 106 K N 0.206 120.566 120.400 -0.066 0.000 2.103 106 K HA -0.012 4.313 4.320 0.009 0.000 0.204 106 K C 1.997 178.545 176.600 -0.087 0.000 1.052 106 K CA 0.874 57.113 56.287 -0.079 0.000 0.945 106 K CB -0.262 32.173 32.500 -0.107 0.000 0.722 106 K HN 0.055 nan 8.250 nan 0.000 0.443 107 A N 1.828 124.585 122.820 -0.105 0.000 1.858 107 A HA -0.209 4.117 4.320 0.009 0.000 0.216 107 A C 2.331 179.882 177.584 -0.054 0.000 1.190 107 A CA 1.880 53.856 52.037 -0.101 0.000 0.617 107 A CB -0.561 18.370 19.000 -0.114 0.000 0.827 107 A HN 0.303 nan 8.150 nan 0.000 0.443 108 R N -0.339 120.138 120.500 -0.038 0.000 2.096 108 R HA -0.151 4.195 4.340 0.009 0.000 0.240 108 R C 2.242 178.531 176.300 -0.018 0.000 1.139 108 R CA 1.771 57.860 56.100 -0.019 0.000 0.952 108 R CB -0.480 29.813 30.300 -0.011 0.000 0.854 108 R HN 0.434 nan 8.270 nan 0.000 0.436 109 A N 0.846 123.653 122.820 -0.023 0.000 1.933 109 A HA -0.147 4.178 4.320 0.009 0.000 0.218 109 A C 2.028 179.602 177.584 -0.017 0.000 1.175 109 A CA 1.292 53.319 52.037 -0.017 0.000 0.628 109 A CB -0.550 18.439 19.000 -0.019 0.000 0.814 109 A HN 0.418 nan 8.150 nan 0.000 0.444 110 L N -0.240 120.970 121.223 -0.022 0.000 2.056 110 L HA -0.081 4.265 4.340 0.009 0.000 0.207 110 L C 2.149 179.004 176.870 -0.025 0.000 1.078 110 L CA 2.098 56.927 54.840 -0.018 0.000 0.749 110 L CB -0.497 41.562 42.059 -0.001 0.000 0.901 110 L HN 0.310 nan 8.230 nan 0.000 0.433 111 K N -0.966 119.421 120.400 -0.021 0.000 2.025 111 K HA -0.155 4.171 4.320 0.009 0.000 0.207 111 K C 2.095 178.686 176.600 -0.015 0.000 1.049 111 K CA 1.330 57.606 56.287 -0.019 0.000 0.933 111 K CB -0.242 32.252 32.500 -0.010 0.000 0.714 111 K HN 0.385 nan 8.250 nan 0.000 0.438 112 Q N 0.786 120.580 119.800 -0.010 0.000 2.061 112 Q HA -0.187 4.159 4.340 0.009 0.000 0.204 112 Q C 2.282 178.282 176.000 -0.000 0.000 0.984 112 Q CA 1.326 57.126 55.803 -0.005 0.000 0.846 112 Q CB -0.444 28.293 28.738 -0.003 0.000 0.902 112 Q HN 0.276 nan 8.270 nan 0.000 0.421 113 I N 0.577 121.147 120.570 -0.001 0.000 2.202 113 I HA -0.229 3.947 4.170 0.009 0.000 0.242 113 I C 2.185 178.313 176.117 0.017 0.000 1.091 113 I CA 0.966 62.273 61.300 0.011 0.000 1.368 113 I CB -0.282 37.723 38.000 0.009 0.000 1.058 113 I HN 0.097 nan 8.210 nan 0.000 0.410 114 L N 0.089 121.303 121.223 -0.016 0.000 2.079 114 L HA -0.249 4.097 4.340 0.009 0.000 0.210 114 L C 2.642 179.522 176.870 0.018 0.000 1.081 114 L CA 1.772 56.597 54.840 -0.026 0.000 0.752 114 L CB -0.861 41.132 42.059 -0.109 0.000 0.896 114 L HN 0.457 nan 8.230 nan 0.000 0.433 115 S N -0.777 114.923 115.700 0.001 0.000 2.447 115 S HA -0.159 4.316 4.470 0.009 0.000 0.233 115 S C 1.774 176.369 174.600 -0.008 0.000 1.006 115 S CA 0.752 58.947 58.200 -0.009 0.000 0.957 115 S CB -0.170 63.020 63.200 -0.018 0.000 0.773 115 S HN 0.365 nan 8.310 nan 0.000 0.507 116 K N 0.379 120.791 120.400 0.019 0.000 2.404 116 K HA 0.415 4.740 4.320 0.009 0.000 0.194 116 K C 1.368 178.007 176.600 0.064 0.000 1.023 116 K CA 0.005 56.307 56.287 0.026 0.000 1.094 116 K CB -0.155 32.365 32.500 0.032 0.000 0.841 116 K HN 0.380 nan 8.250 nan 0.000 0.523 117 I N 1.680 122.315 120.570 0.109 0.000 2.194 117 I HA -0.239 3.937 4.170 0.009 0.000 0.246 117 I C -1.067 175.136 176.117 0.144 0.000 1.093 117 I CA 1.324 62.751 61.300 0.213 0.000 1.355 117 I CB -0.691 37.501 38.000 0.320 0.000 1.046 117 I HN 0.073 nan 8.210 nan 0.000 0.413 118 P HA -0.123 nan 4.420 nan 0.000 0.222 118 P C 0.515 177.767 177.300 -0.080 0.000 1.147 118 P CA 1.343 64.317 63.100 -0.210 0.000 0.790 118 P CB 0.004 31.416 31.700 -0.480 0.000 0.780 119 D N -1.454 118.929 120.400 -0.028 0.000 2.368 119 D HA 0.063 4.709 4.640 0.009 0.000 0.218 119 D C 1.052 177.374 176.300 0.037 0.000 1.112 119 D CA 0.339 54.335 54.000 -0.006 0.000 0.834 119 D CB 0.460 41.253 40.800 -0.011 0.000 0.953 119 D HN 0.286 nan 8.370 nan 0.000 0.505 120 E N -0.324 119.918 120.200 0.071 0.000 2.500 120 E HA 0.186 4.542 4.350 0.009 0.000 0.217 120 E C 1.739 178.385 176.600 0.076 0.000 0.848 120 E CA -0.174 56.304 56.400 0.131 0.000 1.217 120 E CB 1.050 30.884 29.700 0.224 0.000 1.217 120 E HN 0.015 nan 8.360 nan 0.000 0.573 121 I N 1.764 122.252 120.570 -0.135 0.000 2.286 121 I HA -0.256 3.920 4.170 0.009 0.000 0.248 121 I C 1.371 177.258 176.117 -0.383 0.000 1.115 121 I CA 1.121 61.991 61.300 -0.716 0.000 1.392 121 I CB 0.169 37.755 38.000 -0.690 0.000 1.065 121 I HN 0.079 nan 8.210 nan 0.000 0.418 122 N N 0.635 119.262 118.700 -0.121 0.000 2.512 122 N HA -0.107 4.639 4.740 0.009 0.000 0.183 122 N C -0.045 175.475 175.510 0.017 0.000 1.073 122 N CA 0.714 53.746 53.050 -0.030 0.000 0.911 122 N CB -0.377 38.112 38.487 0.003 0.000 0.964 122 N HN 0.449 nan 8.380 nan 0.000 0.447 123 D N -0.016 120.410 120.400 0.043 0.000 2.381 123 D HA 0.217 4.862 4.640 0.009 0.000 0.235 123 D C 1.070 177.471 176.300 0.168 0.000 1.068 123 D CA -0.563 53.492 54.000 0.092 0.000 0.832 123 D CB 0.963 41.816 40.800 0.088 0.000 1.101 123 D HN -0.301 nan 8.370 nan 0.000 0.515 124 R N 2.560 123.165 120.500 0.176 0.000 2.096 124 R HA -0.106 4.239 4.340 0.009 0.000 0.240 124 R C 1.662 178.117 176.300 0.257 0.000 1.139 124 R CA 1.043 57.299 56.100 0.259 0.000 0.952 124 R CB -0.902 29.517 30.300 0.199 0.000 0.854 124 R HN 0.427 nan 8.270 nan 0.000 0.436 125 V N 0.743 120.758 119.914 0.167 0.000 2.223 125 V HA -0.221 3.905 4.120 0.009 0.000 0.244 125 V C 2.564 178.739 176.094 0.135 0.000 1.045 125 V CA 1.993 64.368 62.300 0.125 0.000 1.000 125 V CB -0.580 31.293 31.823 0.084 0.000 0.635 125 V HN 0.300 nan 8.190 nan 0.000 0.445 126 R N -1.068 119.516 120.500 0.140 0.000 2.200 126 R HA -0.185 4.161 4.340 0.009 0.000 0.234 126 R C 2.108 178.526 176.300 0.196 0.000 1.127 126 R CA 1.534 57.715 56.100 0.136 0.000 0.989 126 R CB -0.271 30.101 30.300 0.119 0.000 0.869 126 R HN 0.518 nan 8.270 nan 0.000 0.459 127 F N 0.091 120.092 119.950 0.085 0.000 2.234 127 F HA -0.072 4.461 4.527 0.009 0.000 0.296 127 F C 1.677 177.551 175.800 0.123 0.000 1.089 127 F CA 0.721 58.781 58.000 0.101 0.000 1.343 127 F CB -0.057 39.012 39.000 0.115 0.000 1.040 127 F HN -0.038 nan 8.300 nan 0.000 0.498 128 L N 0.281 121.548 121.223 0.072 0.000 2.083 128 L HA -0.211 4.135 4.340 0.009 0.000 0.209 128 L C 2.346 179.182 176.870 -0.056 0.000 1.083 128 L CA 1.706 56.530 54.840 -0.026 0.000 0.752 128 L CB -1.419 40.663 42.059 0.039 0.000 0.899 128 L HN 0.275 nan 8.230 nan 0.000 0.433 129 Q N -0.609 119.187 119.800 -0.007 0.000 2.119 129 Q HA -0.136 4.210 4.340 0.009 0.000 0.201 129 Q C 2.054 178.040 176.000 -0.024 0.000 0.972 129 Q CA 2.160 57.961 55.803 -0.004 0.000 0.847 129 Q CB -0.132 28.621 28.738 0.025 0.000 0.903 129 Q HN 0.383 nan 8.270 nan 0.000 0.433 130 T N 0.700 115.232 114.554 -0.036 0.000 2.708 130 T HA -0.105 4.250 4.350 0.009 0.000 0.266 130 T C 1.739 176.387 174.700 -0.088 0.000 1.037 130 T CA 1.496 63.574 62.100 -0.037 0.000 1.146 130 T CB -0.294 68.594 68.868 0.033 0.000 0.865 130 T HN 0.273 nan 8.240 nan 0.000 0.435 131 I N 0.804 121.236 120.570 -0.230 0.000 2.194 131 I HA -0.245 3.931 4.170 0.009 0.000 0.246 131 I C 2.586 178.679 176.117 -0.039 0.000 1.093 131 I CA 1.476 62.685 61.300 -0.152 0.000 1.355 131 I CB -0.334 37.528 38.000 -0.231 0.000 1.046 131 I HN 0.221 nan 8.210 nan 0.000 0.413 132 K N 0.486 120.858 120.400 -0.047 0.000 2.026 132 K HA -0.195 4.131 4.320 0.009 0.000 0.208 132 K C 1.750 178.350 176.600 -0.000 0.000 1.048 132 K CA 1.813 58.090 56.287 -0.016 0.000 0.929 132 K CB -0.253 32.236 32.500 -0.018 0.000 0.713 132 K HN 0.249 nan 8.250 nan 0.000 0.439 133 D N 0.944 121.342 120.400 -0.003 0.000 2.123 133 D HA -0.137 4.508 4.640 0.009 0.000 0.196 133 D C 1.847 178.155 176.300 0.014 0.000 0.992 133 D CA 0.995 54.999 54.000 0.007 0.000 0.833 133 D CB -0.201 40.604 40.800 0.009 0.000 0.954 133 D HN 0.144 nan 8.370 nan 0.000 0.455 134 I N 0.966 121.549 120.570 0.021 0.000 2.113 134 I HA -0.298 3.877 4.170 0.009 0.000 0.238 134 I C 2.455 178.598 176.117 0.043 0.000 1.070 134 I CA 1.248 62.567 61.300 0.032 0.000 1.332 134 I CB -0.308 37.738 38.000 0.078 0.000 1.044 134 I HN -0.047 nan 8.210 nan 0.000 0.402 135 A N -0.344 122.513 122.820 0.061 0.000 1.917 135 A HA -0.295 4.031 4.320 0.009 0.000 0.219 135 A C 2.481 180.091 177.584 0.043 0.000 1.182 135 A CA 2.484 54.558 52.037 0.062 0.000 0.633 135 A CB -0.976 18.055 19.000 0.053 0.000 0.819 135 A HN 0.425 nan 8.150 nan 0.000 0.448 136 S N -0.825 114.891 115.700 0.028 0.000 2.368 136 S HA -0.045 4.430 4.470 0.009 0.000 0.225 136 S C 2.169 176.779 174.600 0.016 0.000 1.030 136 S CA 1.621 59.832 58.200 0.018 0.000 0.999 136 S CB -0.452 62.754 63.200 0.010 0.000 0.844 136 S HN 0.826 nan 8.310 nan 0.000 0.459 137 A N 1.191 124.021 122.820 0.017 0.000 1.872 137 A HA 0.060 4.386 4.320 0.009 0.000 0.214 137 A C 2.091 179.691 177.584 0.027 0.000 1.187 137 A CA 1.308 53.350 52.037 0.010 0.000 0.614 137 A CB -0.822 18.179 19.000 0.003 0.000 0.826 137 A HN 0.573 nan 8.150 nan 0.000 0.442 138 I N -0.141 120.467 120.570 0.062 0.000 2.145 138 I HA -0.349 3.827 4.170 0.009 0.000 0.244 138 I C 2.597 178.779 176.117 0.109 0.000 1.075 138 I CA 2.088 63.474 61.300 0.144 0.000 1.332 138 I CB -0.197 37.886 38.000 0.140 0.000 1.033 138 I HN 0.409 nan 8.210 nan 0.000 0.410 139 K N 1.002 121.442 120.400 0.066 0.000 1.991 139 K HA -0.247 4.078 4.320 0.009 0.000 0.212 139 K C 1.996 178.599 176.600 0.004 0.000 1.049 139 K CA 1.890 58.202 56.287 0.041 0.000 0.932 139 K CB -0.185 32.333 32.500 0.031 0.000 0.717 139 K HN 0.318 nan 8.250 nan 0.000 0.441 140 E N 0.487 120.682 120.200 -0.009 0.000 2.209 140 E HA -0.217 4.139 4.350 0.009 0.000 0.196 140 E C 1.992 178.547 176.600 -0.076 0.000 0.993 140 E CA 0.963 57.342 56.400 -0.035 0.000 0.819 140 E CB -0.061 29.621 29.700 -0.030 0.000 0.745 140 E HN 0.214 nan 8.360 nan 0.000 0.477 141 L N 0.696 121.866 121.223 -0.088 0.000 2.044 141 L HA -0.129 4.217 4.340 0.009 0.000 0.205 141 L C 2.073 178.795 176.870 -0.247 0.000 1.075 141 L CA 1.372 56.099 54.840 -0.188 0.000 0.747 141 L CB -0.320 41.605 42.059 -0.224 0.000 0.903 141 L HN 0.093 nan 8.230 nan 0.000 0.435 142 L N -0.482 120.643 121.223 -0.164 0.000 2.012 142 L HA -0.267 4.078 4.340 0.009 0.000 0.210 142 L C 2.267 179.074 176.870 -0.105 0.000 1.073 142 L CA 1.523 56.285 54.840 -0.130 0.000 0.748 142 L CB -0.898 41.164 42.059 0.005 0.000 0.891 142 L HN 0.304 nan 8.230 nan 0.000 0.431 143 D N -1.029 119.328 120.400 -0.073 0.000 2.149 143 D HA -0.204 4.442 4.640 0.009 0.000 0.198 143 D C 2.160 178.400 176.300 -0.099 0.000 0.990 143 D CA 1.790 55.756 54.000 -0.057 0.000 0.839 143 D CB -0.184 40.591 40.800 -0.041 0.000 0.948 143 D HN 0.195 nan 8.370 nan 0.000 0.460 144 T N -0.550 113.911 114.554 -0.156 0.000 3.014 144 T HA -0.020 4.336 4.350 0.009 0.000 0.263 144 T C 1.944 176.458 174.700 -0.310 0.000 1.078 144 T CA 0.386 62.364 62.100 -0.203 0.000 1.135 144 T CB -0.061 68.687 68.868 -0.200 0.000 0.895 144 T HN -0.105 nan 8.240 nan 0.000 0.480 145 V N 2.375 122.058 119.914 -0.385 0.000 2.358 145 V HA -0.092 4.034 4.120 0.009 0.000 0.246 145 V C 2.502 178.320 176.094 -0.460 0.000 1.047 145 V CA 1.572 63.522 62.300 -0.584 0.000 1.035 145 V CB -0.512 30.948 31.823 -0.604 0.000 0.658 145 V HN 0.476 nan 8.190 nan 0.000 0.452 146 N N 0.474 119.086 118.700 -0.146 0.000 2.331 146 N HA -0.078 4.667 4.740 0.009 0.000 0.180 146 N C 1.609 177.188 175.510 0.115 0.000 1.019 146 N CA 1.115 54.254 53.050 0.150 0.000 0.881 146 N CB -0.499 38.087 38.487 0.165 0.000 0.972 146 N HN 0.602 nan 8.380 nan 0.000 0.435 147 N N -0.270 118.413 118.700 -0.027 0.000 2.409 147 N HA -0.038 4.708 4.740 0.009 0.000 0.179 147 N C 1.310 176.785 175.510 -0.057 0.000 1.032 147 N CA 0.136 53.169 53.050 -0.028 0.000 0.898 147 N CB 0.461 38.908 38.487 -0.067 0.000 0.971 147 N HN -0.048 nan 8.380 nan 0.000 0.441 148 V N -0.013 119.819 119.914 -0.136 0.000 3.590 148 V HA 0.024 4.150 4.120 0.009 0.000 0.265 148 V C 1.147 177.296 176.094 0.092 0.000 1.239 148 V CA 0.450 62.635 62.300 -0.191 0.000 1.117 148 V CB -0.493 31.084 31.823 -0.410 0.000 0.818 148 V HN 0.128 nan 8.190 nan 0.000 0.451 149 F N 2.101 122.153 119.950 0.170 0.000 2.154 149 F HA -0.214 4.319 4.527 0.011 0.000 0.301 149 F C 2.390 178.345 175.800 0.258 0.000 1.087 149 F CA 2.256 60.390 58.000 0.225 0.000 1.274 149 F CB -0.430 38.642 39.000 0.120 0.000 1.009 149 F HN 0.328 nan 8.300 nan 0.000 0.485 150 K N -0.436 120.167 120.400 0.338 0.000 2.283 150 K HA -0.115 4.210 4.320 0.009 0.000 0.202 150 K C 1.397 178.113 176.600 0.192 0.000 1.048 150 K CA 1.083 57.505 56.287 0.224 0.000 0.948 150 K CB -0.264 32.314 32.500 0.130 0.000 0.742 150 K HN 0.049 nan 8.250 nan 0.000 0.458 151 K N 0.525 121.024 120.400 0.166 0.000 2.487 151 K HA 0.050 4.376 4.320 0.009 0.000 0.192 151 K C -0.406 176.189 176.600 -0.009 0.000 1.027 151 K CA 0.401 56.725 56.287 0.062 0.000 1.054 151 K CB 0.005 32.515 32.500 0.017 0.000 0.824 151 K HN 0.238 nan 8.250 nan 0.000 0.510 152 Y N 1.067 121.471 120.300 0.175 0.000 2.352 152 Y HA 0.193 4.750 4.550 0.011 0.000 0.339 152 Y C 0.557 176.536 175.900 0.133 0.000 0.992 152 Y CA -1.757 56.431 58.100 0.147 0.000 1.100 152 Y CB 1.052 39.590 38.460 0.131 0.000 1.192 152 Y HN -0.052 nan 8.280 nan 0.000 0.458 153 Q N 2.319 122.258 119.800 0.231 0.000 2.398 153 Q HA -0.175 4.171 4.340 0.009 0.000 0.329 153 Q C 0.502 176.590 176.000 0.148 0.000 1.079 153 Q CA 0.429 56.328 55.803 0.161 0.000 1.041 153 Q CB 0.087 28.869 28.738 0.073 0.000 1.084 153 Q HN 0.745 nan 8.270 nan 0.000 0.386 154 Y N 2.359 122.707 120.300 0.081 0.000 2.483 154 Y HA -0.082 4.473 4.550 0.008 0.000 0.291 154 Y C 0.843 176.757 175.900 0.022 0.000 1.143 154 Y CA 1.334 59.464 58.100 0.051 0.000 1.289 154 Y CB 0.149 38.628 38.460 0.031 0.000 0.983 154 Y HN 0.735 nan 8.280 nan 0.000 0.556 155 Q N 0.655 120.109 119.800 -0.577 0.000 2.280 155 Q HA 0.085 4.430 4.340 0.009 0.000 0.202 155 Q C 0.072 175.959 176.000 -0.188 0.000 0.903 155 Q CA -0.030 55.498 55.803 -0.459 0.000 0.948 155 Q CB 0.173 28.596 28.738 -0.524 0.000 1.058 155 Q HN 0.451 nan 8.270 nan 0.000 0.493 156 N N 0.318 118.961 118.700 -0.095 0.000 2.672 156 N HA 0.174 4.920 4.740 0.009 0.000 0.295 156 N C -0.376 175.123 175.510 -0.019 0.000 1.924 156 N CA 0.082 53.110 53.050 -0.037 0.000 0.851 156 N CB 0.448 38.937 38.487 0.003 0.000 1.281 156 N HN 0.093 nan 8.380 nan 0.000 0.494 157 R N -0.176 120.297 120.500 -0.046 0.000 2.541 157 R HA 0.266 4.611 4.340 0.009 0.000 0.332 157 R C 1.497 177.759 176.300 -0.063 0.000 0.951 157 R CA -0.291 55.770 56.100 -0.063 0.000 1.136 157 R CB 0.719 31.009 30.300 -0.017 0.000 1.449 157 R HN 0.111 nan 8.270 nan 0.000 0.531 158 R N 0.933 121.400 120.500 -0.054 0.000 2.096 158 R HA -0.147 4.199 4.340 0.009 0.000 0.240 158 R C 2.115 178.407 176.300 -0.013 0.000 1.139 158 R CA 2.120 58.202 56.100 -0.030 0.000 0.952 158 R CB -0.277 29.999 30.300 -0.040 0.000 0.854 158 R HN 0.119 nan 8.270 nan 0.000 0.436 159 A N 0.857 123.640 122.820 -0.062 0.000 1.969 159 A HA -0.085 4.241 4.320 0.009 0.000 0.218 159 A C 2.031 179.570 177.584 -0.075 0.000 1.169 159 A CA 0.918 52.919 52.037 -0.061 0.000 0.635 159 A CB -0.199 18.744 19.000 -0.095 0.000 0.810 159 A HN 0.061 nan 8.150 nan 0.000 0.445 160 L N -0.308 120.790 121.223 -0.208 0.000 2.005 160 L HA -0.113 4.233 4.340 0.009 0.000 0.207 160 L C 2.493 179.434 176.870 0.118 0.000 1.072 160 L CA 2.208 56.834 54.840 -0.356 0.000 0.744 160 L CB -1.620 40.039 42.059 -0.667 0.000 0.895 160 L HN 0.470 nan 8.230 nan 0.000 0.433 161 E N -0.489 119.837 120.200 0.209 0.000 2.110 161 E HA -0.254 4.102 4.350 0.009 0.000 0.193 161 E C 2.273 178.987 176.600 0.190 0.000 0.988 161 E CA 1.391 57.928 56.400 0.228 0.000 0.804 161 E CB -0.170 29.550 29.700 0.034 0.000 0.745 161 E HN 0.574 nan 8.360 nan 0.000 0.458 162 H N -0.912 118.201 119.070 0.072 0.000 2.357 162 H HA -0.020 4.540 4.556 0.005 0.000 0.301 162 H C 1.945 177.333 175.328 0.100 0.000 1.082 162 H CA 1.855 57.945 56.048 0.070 0.000 1.342 162 H CB 0.104 29.888 29.762 0.036 0.000 1.389 162 H HN 0.055 nan 8.280 nan 0.000 0.511 163 Q N 0.924 120.840 119.800 0.193 0.000 2.119 163 Q HA -0.118 4.228 4.340 0.009 0.000 0.201 163 Q C 2.282 178.376 176.000 0.158 0.000 0.972 163 Q CA 1.543 57.439 55.803 0.156 0.000 0.847 163 Q CB -0.164 28.676 28.738 0.170 0.000 0.903 163 Q HN 0.395 nan 8.270 nan 0.000 0.433 164 K N 0.139 120.666 120.400 0.211 0.000 2.063 164 K HA -0.207 4.118 4.320 0.009 0.000 0.208 164 K C 1.797 178.516 176.600 0.198 0.000 1.048 164 K CA 1.537 57.954 56.287 0.216 0.000 0.928 164 K CB 0.006 32.691 32.500 0.310 0.000 0.713 164 K HN 0.143 nan 8.250 nan 0.000 0.442 165 K N 0.319 120.784 120.400 0.110 0.000 2.002 165 K HA -0.136 4.189 4.320 0.009 0.000 0.209 165 K C 2.025 178.668 176.600 0.070 0.000 1.048 165 K CA 1.285 57.607 56.287 0.059 0.000 0.930 165 K CB -0.113 32.369 32.500 -0.031 0.000 0.714 165 K HN 0.115 nan 8.250 nan 0.000 0.438 166 E N 0.715 120.921 120.200 0.009 0.000 2.065 166 E HA -0.240 4.116 4.350 0.009 0.000 0.201 166 E C 1.829 178.571 176.600 0.237 0.000 1.016 166 E CA 1.351 57.817 56.400 0.110 0.000 0.818 166 E CB -0.507 29.216 29.700 0.039 0.000 0.749 166 E HN 0.290 nan 8.360 nan 0.000 0.453 167 F N 1.292 121.270 119.950 0.047 0.000 2.095 167 F HA -0.238 4.294 4.527 0.008 0.000 0.298 167 F C 2.334 178.193 175.800 0.098 0.000 1.104 167 F CA 1.293 59.317 58.000 0.040 0.000 1.232 167 F CB -0.249 38.740 39.000 -0.017 0.000 0.987 167 F HN -0.174 nan 8.300 nan 0.000 0.475 168 V N 1.007 121.057 119.914 0.226 0.000 2.287 168 V HA -0.339 3.787 4.120 0.009 0.000 0.248 168 V C 2.416 178.525 176.094 0.024 0.000 1.053 168 V CA 2.303 64.670 62.300 0.112 0.000 1.027 168 V CB -0.775 31.143 31.823 0.159 0.000 0.646 168 V HN 0.305 nan 8.190 nan 0.000 0.447 169 K N -0.882 119.556 120.400 0.064 0.000 2.044 169 K HA -0.232 4.093 4.320 0.009 0.000 0.210 169 K C 2.125 178.702 176.600 -0.038 0.000 1.049 169 K CA 2.277 58.573 56.287 0.015 0.000 0.927 169 K CB -0.432 32.088 32.500 0.033 0.000 0.713 169 K HN 0.519 nan 8.250 nan 0.000 0.443 170 Y N 0.317 120.553 120.300 -0.107 0.000 2.373 170 Y HA -0.146 4.409 4.550 0.008 0.000 0.293 170 Y C 2.829 178.633 175.900 -0.160 0.000 1.129 170 Y CA 0.933 58.961 58.100 -0.119 0.000 1.226 170 Y CB 0.054 38.435 38.460 -0.131 0.000 1.000 170 Y HN 0.079 nan 8.280 nan 0.000 0.549 171 S N -0.110 115.497 115.700 -0.155 0.000 2.406 171 S HA -0.137 4.338 4.470 0.009 0.000 0.228 171 S C 1.944 176.558 174.600 0.023 0.000 1.020 171 S CA 1.033 59.145 58.200 -0.147 0.000 0.965 171 S CB -0.065 62.954 63.200 -0.301 0.000 0.798 171 S HN 0.365 nan 8.310 nan 0.000 0.488 172 K N 0.605 121.003 120.400 -0.004 0.000 2.026 172 K HA -0.012 4.314 4.320 0.009 0.000 0.208 172 K C 2.510 179.111 176.600 0.002 0.000 1.048 172 K CA 1.390 57.680 56.287 0.006 0.000 0.929 172 K CB -0.436 32.057 32.500 -0.012 0.000 0.713 172 K HN 0.244 nan 8.250 nan 0.000 0.439 173 S N 0.385 116.069 115.700 -0.026 0.000 2.359 173 S HA -0.182 4.294 4.470 0.009 0.000 0.224 173 S C 1.698 176.312 174.600 0.025 0.000 1.035 173 S CA 1.231 59.405 58.200 -0.043 0.000 1.018 173 S CB -0.339 62.779 63.200 -0.136 0.000 0.876 173 S HN 0.331 nan 8.310 nan 0.000 0.448 174 F N 1.944 121.857 119.950 -0.062 0.000 2.126 174 F HA -0.106 4.426 4.527 0.008 0.000 0.299 174 F C 2.517 178.304 175.800 -0.022 0.000 1.096 174 F CA 1.868 59.845 58.000 -0.038 0.000 1.255 174 F CB -0.779 38.194 39.000 -0.044 0.000 0.997 174 F HN 0.149 nan 8.300 nan 0.000 0.479 175 S N 0.045 115.737 115.700 -0.013 0.000 2.368 175 S HA -0.188 4.287 4.470 0.009 0.000 0.225 175 S C 1.476 176.020 174.600 -0.094 0.000 1.030 175 S CA 1.503 59.654 58.200 -0.082 0.000 0.999 175 S CB -0.449 62.767 63.200 0.027 0.000 0.844 175 S HN 0.441 nan 8.310 nan 0.000 0.459 176 D N 0.757 121.121 120.400 -0.059 0.000 2.219 176 D HA -0.022 4.624 4.640 0.009 0.000 0.205 176 D C 1.898 178.155 176.300 -0.071 0.000 0.970 176 D CA 0.959 54.930 54.000 -0.047 0.000 0.851 176 D CB -0.467 40.310 40.800 -0.037 0.000 0.943 176 D HN 0.283 nan 8.370 nan 0.000 0.488 177 T N 0.672 115.150 114.554 -0.127 0.000 2.904 177 T HA -0.041 4.314 4.350 0.009 0.000 0.267 177 T C 1.711 176.292 174.700 -0.197 0.000 1.059 177 T CA 0.193 62.201 62.100 -0.154 0.000 1.137 177 T CB 0.063 68.832 68.868 -0.164 0.000 0.879 177 T HN 0.019 nan 8.240 nan 0.000 0.467 178 L N 1.519 122.575 121.223 -0.278 0.000 1.994 178 L HA 0.024 4.370 4.340 0.009 0.000 0.208 178 L C 2.369 179.257 176.870 0.030 0.000 1.071 178 L CA 1.721 56.441 54.840 -0.200 0.000 0.745 178 L CB -1.094 40.867 42.059 -0.164 0.000 0.892 178 L HN 0.196 nan 8.230 nan 0.000 0.431 179 K N -0.633 119.836 120.400 0.115 0.000 2.059 179 K HA -0.244 4.082 4.320 0.009 0.000 0.212 179 K C 1.914 178.595 176.600 0.135 0.000 1.050 179 K CA 2.344 58.750 56.287 0.198 0.000 0.927 179 K CB -0.312 32.239 32.500 0.085 0.000 0.714 179 K HN 0.584 nan 8.250 nan 0.000 0.447 180 T N -1.680 112.893 114.554 0.032 0.000 2.867 180 T HA -0.203 4.152 4.350 0.009 0.000 0.268 180 T C 1.848 176.527 174.700 -0.035 0.000 1.057 180 T CA 1.077 63.175 62.100 -0.004 0.000 1.136 180 T CB -0.532 68.320 68.868 -0.027 0.000 0.874 180 T HN 0.318 nan 8.240 nan 0.000 0.466 181 Y N 1.559 121.732 120.300 -0.212 0.000 2.224 181 Y HA 0.054 4.609 4.550 0.009 0.000 0.289 181 Y C 1.513 177.227 175.900 -0.310 0.000 1.146 181 Y CA 0.638 58.538 58.100 -0.334 0.000 1.182 181 Y CB -0.595 37.563 38.460 -0.503 0.000 0.983 181 Y HN 0.208 nan 8.280 nan 0.000 0.524 182 F N 0.485 120.349 119.950 -0.143 0.000 2.699 182 F HA -0.005 4.527 4.527 0.009 0.000 0.298 182 F C 1.929 177.618 175.800 -0.185 0.000 1.154 182 F CA 0.968 58.852 58.000 -0.194 0.000 1.457 182 F CB -0.176 38.806 39.000 -0.030 0.000 1.106 182 F HN 0.049 nan 8.300 nan 0.000 0.585 183 K N -0.631 119.750 120.400 -0.032 0.000 2.286 183 K HA 0.023 4.349 4.320 0.009 0.000 0.203 183 K C 1.287 177.822 176.600 -0.109 0.000 1.078 183 K CA 0.524 56.782 56.287 -0.048 0.000 0.957 183 K CB -0.042 32.449 32.500 -0.015 0.000 1.018 183 K HN 0.018 nan 8.250 nan 0.000 0.484 184 D N 0.254 120.569 120.400 -0.141 0.000 2.077 184 D HA -0.083 4.563 4.640 0.009 0.000 0.197 184 D C 1.388 177.561 176.300 -0.210 0.000 0.983 184 D CA 2.084 56.000 54.000 -0.141 0.000 0.841 184 D CB -0.192 40.542 40.800 -0.109 0.000 0.992 184 D HN 0.436 nan 8.370 nan 0.000 0.450 185 G N 0.086 108.657 108.800 -0.381 0.000 2.179 185 G HA2 -0.249 3.716 3.960 0.009 0.000 0.220 185 G HA3 -0.249 3.716 3.960 0.009 0.000 0.220 185 G C 0.061 174.871 174.900 -0.151 0.000 0.990 185 G CA -0.005 44.824 45.100 -0.451 0.000 0.646 185 G HN 0.305 nan 8.290 nan 0.000 0.517 186 K N 1.104 121.464 120.400 -0.066 0.000 2.220 186 K HA 0.574 4.899 4.320 0.009 0.000 0.283 186 K C 1.579 178.167 176.600 -0.019 0.000 1.098 186 K CA 0.191 56.464 56.287 -0.024 0.000 0.928 186 K CB 1.094 33.568 32.500 -0.044 0.000 1.214 186 K HN 0.335 nan 8.250 nan 0.000 0.442 187 A N 4.005 126.767 122.820 -0.096 0.000 1.969 187 A HA -0.156 4.170 4.320 0.009 0.000 0.218 187 A C 1.956 178.997 177.584 -0.906 0.000 1.169 187 A CA 1.129 52.864 52.037 -0.503 0.000 0.635 187 A CB -0.620 18.097 19.000 -0.471 0.000 0.810 187 A HN 0.839 nan 8.150 nan 0.000 0.445 188 I N -1.081 119.223 120.570 -0.444 0.000 2.248 188 I HA -0.302 3.874 4.170 0.009 0.000 0.248 188 I C 1.780 177.774 176.117 -0.207 0.000 1.107 188 I CA 1.780 62.940 61.300 -0.234 0.000 1.373 188 I CB -0.899 37.110 38.000 0.016 0.000 1.055 188 I HN 0.128 nan 8.210 nan 0.000 0.418 189 N N 1.718 120.304 118.700 -0.189 0.000 2.137 189 N HA -0.138 4.607 4.740 0.009 0.000 0.190 189 N C 1.996 177.420 175.510 -0.143 0.000 1.017 189 N CA 1.784 54.761 53.050 -0.122 0.000 0.859 189 N CB -0.686 37.742 38.487 -0.099 0.000 1.002 189 N HN 0.383 nan 8.380 nan 0.000 0.428 190 V N 1.088 120.815 119.914 -0.313 0.000 2.255 190 V HA -0.167 3.959 4.120 0.009 0.000 0.243 190 V C 2.013 178.107 176.094 0.000 0.000 1.038 190 V CA 1.316 63.463 62.300 -0.255 0.000 1.008 190 V CB -0.805 30.713 31.823 -0.510 0.000 0.645 190 V HN 0.019 nan 8.190 nan 0.000 0.449 191 F N 0.472 120.422 119.950 0.000 0.000 2.091 191 F HA -0.176 4.356 4.527 0.009 0.000 0.299 191 F C 2.435 178.257 175.800 0.037 0.000 1.103 191 F CA 1.030 59.039 58.000 0.014 0.000 1.228 191 F CB -1.790 37.196 39.000 -0.023 0.000 0.984 191 F HN -0.056 nan 8.300 nan 0.000 0.477 192 V N -0.796 119.232 119.914 0.191 0.000 2.255 192 V HA -0.300 3.826 4.120 0.009 0.000 0.247 192 V C 2.624 178.802 176.094 0.140 0.000 1.051 192 V CA 2.207 64.587 62.300 0.132 0.000 1.018 192 V CB -1.041 30.833 31.823 0.086 0.000 0.641 192 V HN 0.432 nan 8.190 nan 0.000 0.445 193 S N -0.654 115.139 115.700 0.155 0.000 2.382 193 S HA -0.150 4.325 4.470 0.009 0.000 0.228 193 S C 2.066 176.827 174.600 0.269 0.000 1.027 193 S CA 1.467 59.800 58.200 0.222 0.000 0.991 193 S CB -0.309 63.031 63.200 0.232 0.000 0.823 193 S HN 0.622 nan 8.310 nan 0.000 0.469 194 A N 1.011 124.001 122.820 0.284 0.000 1.968 194 A HA -0.040 4.286 4.320 0.009 0.000 0.217 194 A C 1.878 179.477 177.584 0.025 0.000 1.169 194 A CA 1.730 53.817 52.037 0.083 0.000 0.638 194 A CB -0.877 18.235 19.000 0.187 0.000 0.812 194 A HN 0.664 nan 8.150 nan 0.000 0.446 195 N N -0.344 118.406 118.700 0.084 0.000 2.135 195 N HA -0.123 4.623 4.740 0.009 0.000 0.186 195 N C 1.905 177.455 175.510 0.067 0.000 1.027 195 N CA 1.414 54.499 53.050 0.058 0.000 0.849 195 N CB -0.218 38.302 38.487 0.056 0.000 1.002 195 N HN 0.428 nan 8.380 nan 0.000 0.425 196 R N -0.305 120.253 120.500 0.097 0.000 2.105 196 R HA -0.126 4.220 4.340 0.009 0.000 0.239 196 R C 1.892 178.230 176.300 0.064 0.000 1.135 196 R CA 1.045 57.218 56.100 0.121 0.000 0.967 196 R CB -0.545 29.903 30.300 0.248 0.000 0.861 196 R HN 0.275 nan 8.270 nan 0.000 0.442 197 L N 1.227 122.467 121.223 0.029 0.000 2.056 197 L HA -0.111 4.235 4.340 0.009 0.000 0.207 197 L C 2.026 178.857 176.870 -0.066 0.000 1.078 197 L CA 1.517 56.301 54.840 -0.094 0.000 0.749 197 L CB -0.373 41.528 42.059 -0.263 0.000 0.901 197 L HN 0.128 nan 8.230 nan 0.000 0.433 198 I N -0.903 119.644 120.570 -0.038 0.000 2.151 198 I HA -0.405 3.771 4.170 0.009 0.000 0.243 198 I C 2.536 178.652 176.117 -0.002 0.000 1.080 198 I CA 1.899 63.192 61.300 -0.010 0.000 1.339 198 I CB -0.560 37.442 38.000 0.003 0.000 1.039 198 I HN 0.458 nan 8.210 nan 0.000 0.409 199 H N 0.892 119.919 119.070 -0.071 0.000 2.387 199 H HA -0.180 4.381 4.556 0.009 0.000 0.299 199 H C 2.249 177.491 175.328 -0.144 0.000 1.090 199 H CA 1.583 57.573 56.048 -0.097 0.000 1.332 199 H CB 0.147 29.861 29.762 -0.081 0.000 1.386 199 H HN 0.232 nan 8.280 nan 0.000 0.516 200 Q N -0.532 119.174 119.800 -0.156 0.000 2.167 200 Q HA -0.107 4.239 4.340 0.009 0.000 0.202 200 Q C 2.546 178.529 176.000 -0.028 0.000 0.970 200 Q CA 1.697 57.395 55.803 -0.175 0.000 0.855 200 Q CB -0.681 27.931 28.738 -0.211 0.000 0.911 200 Q HN 0.672 nan 8.270 nan 0.000 0.438 201 T N -0.338 114.239 114.554 0.038 0.000 2.951 201 T HA -0.054 4.302 4.350 0.009 0.000 0.268 201 T C 1.473 176.063 174.700 -0.183 0.000 1.073 201 T CA 0.996 63.088 62.100 -0.014 0.000 1.134 201 T CB 0.060 68.960 68.868 0.053 0.000 0.884 201 T HN 0.055 nan 8.240 nan 0.000 0.479 202 N N 1.410 119.948 118.700 -0.270 0.000 2.120 202 N HA 0.062 4.807 4.740 0.009 0.000 0.188 202 N C 1.909 177.050 175.510 -0.616 0.000 1.024 202 N CA 1.147 53.897 53.050 -0.500 0.000 0.852 202 N CB -0.558 37.568 38.487 -0.601 0.000 1.003 202 N HN 0.413 nan 8.380 nan 0.000 0.424 203 L N 0.649 121.561 121.223 -0.520 0.000 2.083 203 L HA -0.117 4.229 4.340 0.009 0.000 0.209 203 L C 2.091 178.865 176.870 -0.160 0.000 1.083 203 L CA 0.574 55.196 54.840 -0.363 0.000 0.752 203 L CB -0.332 41.539 42.059 -0.313 0.000 0.899 203 L HN 0.140 nan 8.230 nan 0.000 0.433 204 I N 0.156 120.652 120.570 -0.123 0.000 2.091 204 I HA -0.356 3.820 4.170 0.009 0.000 0.239 204 I C 2.577 178.720 176.117 0.042 0.000 1.061 204 I CA 1.913 63.195 61.300 -0.029 0.000 1.317 204 I CB -0.914 36.929 38.000 -0.262 0.000 1.031 204 I HN 0.287 nan 8.210 nan 0.000 0.401 205 L N 0.007 121.171 121.223 -0.098 0.000 2.043 205 L HA -0.290 4.056 4.340 0.009 0.000 0.212 205 L C 2.726 179.646 176.870 0.084 0.000 1.075 205 L CA 1.668 56.504 54.840 -0.007 0.000 0.752 205 L CB -0.693 41.342 42.059 -0.039 0.000 0.891 205 L HN 0.408 nan 8.230 nan 0.000 0.432 206 Q N -0.162 119.620 119.800 -0.030 0.000 2.020 206 Q HA -0.206 4.140 4.340 0.009 0.000 0.202 206 Q C 2.060 178.115 176.000 0.091 0.000 0.982 206 Q CA 2.595 58.434 55.803 0.061 0.000 0.838 206 Q CB -0.071 28.649 28.738 -0.029 0.000 0.899 206 Q HN 0.421 nan 8.270 nan 0.000 0.423 207 T N 0.292 114.886 114.554 0.067 0.000 2.684 207 T HA -0.145 4.210 4.350 0.009 0.000 0.267 207 T C 1.400 176.109 174.700 0.016 0.000 1.036 207 T CA 1.561 63.679 62.100 0.032 0.000 1.148 207 T CB -0.457 68.418 68.868 0.013 0.000 0.863 207 T HN 0.270 nan 8.240 nan 0.000 0.436 208 F N 1.823 121.778 119.950 0.009 0.000 2.186 208 F HA -0.023 4.509 4.527 0.009 0.000 0.299 208 F C 2.388 178.340 175.800 0.254 0.000 1.090 208 F CA 1.118 59.182 58.000 0.107 0.000 1.307 208 F CB -0.176 38.862 39.000 0.063 0.000 1.019 208 F HN 0.166 nan 8.300 nan 0.000 0.489 209 K N -0.359 120.223 120.400 0.304 0.000 2.076 209 K HA -0.081 4.244 4.320 0.009 0.000 0.204 209 K C 1.744 178.425 176.600 0.135 0.000 1.051 209 K CA 1.826 58.232 56.287 0.199 0.000 0.949 209 K CB -0.749 31.840 32.500 0.149 0.000 0.726 209 K HN 0.008 nan 8.250 nan 0.000 0.443 210 T N 1.045 115.667 114.554 0.115 0.000 2.708 210 T HA -0.088 4.267 4.350 0.009 0.000 0.266 210 T C 1.931 176.673 174.700 0.071 0.000 1.037 210 T CA 1.604 63.748 62.100 0.073 0.000 1.146 210 T CB -0.197 68.703 68.868 0.054 0.000 0.865 210 T HN 0.066 nan 8.240 nan 0.000 0.435 211 V N 1.497 121.464 119.914 0.088 0.000 2.548 211 V HA 0.086 4.212 4.120 0.009 0.000 0.249 211 V C 1.834 178.053 176.094 0.209 0.000 1.055 211 V CA 0.636 63.004 62.300 0.112 0.000 1.065 211 V CB -1.245 30.591 31.823 0.022 0.000 0.681 211 V HN 0.549 nan 8.190 nan 0.000 0.462 212 A N 0.000 122.986 122.820 0.276 0.000 2.254 212 A HA 0.000 4.326 4.320 0.009 0.000 0.244 212 A CA 0.000 52.088 52.037 0.085 0.000 0.836 212 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486