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 3i9d_1_J DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.006 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 R N 0.556 121.058 120.500 0.003 0.000 2.048 3 R HA 0.056 4.396 4.340 0.000 0.000 0.221 3 R C 2.046 178.348 176.300 0.004 0.000 1.174 3 R CA 1.416 57.517 56.100 0.002 0.000 0.971 3 R CB -0.060 30.239 30.300 -0.002 0.000 0.863 3 R HN 0.763 nan 8.270 nan 0.000 0.439 4 R N 0.926 121.427 120.500 0.002 0.000 2.155 4 R HA -0.060 4.280 4.340 0.000 0.000 0.215 4 R C 1.638 177.941 176.300 0.005 0.000 1.123 4 R CA 1.112 57.214 56.100 0.003 0.000 0.882 4 R CB -0.553 29.747 30.300 0.001 0.000 0.789 4 R HN 0.099 nan 8.270 nan 0.000 0.452 5 R N 0.443 120.945 120.500 0.004 0.000 3.380 5 R HA -0.014 4.326 4.340 0.000 0.000 0.179 5 R C 1.146 177.450 176.300 0.008 0.000 0.819 5 R CA 0.500 56.603 56.100 0.005 0.000 1.282 5 R CB -0.015 30.287 30.300 0.003 0.000 0.641 5 R HN 0.241 nan 8.270 nan 0.000 0.478 6 R N -0.530 119.974 120.500 0.006 0.000 2.599 6 R HA 0.246 4.586 4.340 0.000 0.000 0.451 6 R C -1.228 175.075 176.300 0.004 0.000 0.988 6 R CA 0.330 56.435 56.100 0.008 0.000 1.085 6 R CB 0.616 30.920 30.300 0.008 0.000 1.452 6 R HN 0.714 nan 8.270 nan 0.000 0.596 7 A N 2.281 125.102 122.820 0.003 0.000 1.503 7 A HA -0.215 4.105 4.320 0.000 0.000 0.246 7 A C -0.273 177.310 177.584 -0.002 0.000 1.149 7 A CA 1.080 53.117 52.037 -0.000 0.000 0.965 7 A CB -0.696 18.304 19.000 -0.000 0.000 1.056 7 A HN 0.615 nan 8.150 nan 0.000 0.211 8 E N 1.183 121.381 120.200 -0.003 0.000 2.608 8 E HA 0.259 4.609 4.350 0.000 0.000 0.259 8 E C 0.238 176.834 176.600 -0.006 0.000 0.951 8 E CA 0.066 56.464 56.400 -0.004 0.000 0.945 8 E CB 0.053 29.751 29.700 -0.003 0.000 0.916 8 E HN 0.596 nan 8.360 nan 0.000 0.477 9 V N 3.968 123.878 119.914 -0.007 0.000 2.420 9 V HA -0.071 4.049 4.120 0.000 0.000 0.274 9 V C 1.109 177.198 176.094 -0.009 0.000 1.003 9 V CA 0.134 62.428 62.300 -0.010 0.000 1.092 9 V CB -0.520 31.296 31.823 -0.012 0.000 1.002 9 V HN 0.599 nan 8.190 nan 0.000 0.473 10 R N 4.250 124.744 120.500 -0.010 0.000 2.697 10 R HA 0.025 4.365 4.340 0.000 0.000 0.265 10 R C 0.254 176.549 176.300 -0.009 0.000 1.009 10 R CA 0.107 56.202 56.100 -0.009 0.000 1.099 10 R CB 0.352 30.646 30.300 -0.011 0.000 0.965 10 R HN 0.740 nan 8.270 nan 0.000 0.428 11 Q N 2.347 122.143 119.800 -0.006 0.000 2.237 11 Q HA 0.458 4.798 4.340 0.000 0.000 0.219 11 Q C -1.233 174.763 176.000 -0.005 0.000 0.999 11 Q CA -0.285 55.516 55.803 -0.004 0.000 0.959 11 Q CB 1.034 29.771 28.738 -0.001 0.000 1.173 11 Q HN 0.455 nan 8.270 nan 0.000 0.527 12 L N 1.874 123.096 121.223 -0.002 0.000 2.470 12 L HA 0.379 4.719 4.340 0.000 0.000 0.268 12 L C -0.746 176.125 176.870 0.002 0.000 0.964 12 L CA -0.457 54.380 54.840 -0.004 0.000 0.839 12 L CB 1.445 43.501 42.059 -0.006 0.000 1.276 12 L HN 0.741 nan 8.230 nan 0.000 0.403 13 Q N 3.581 123.382 119.800 0.002 0.000 2.244 13 Q HA 0.123 4.463 4.340 0.000 0.000 0.276 13 Q C -1.952 174.057 176.000 0.016 0.000 1.122 13 Q CA -1.381 54.428 55.803 0.009 0.000 0.920 13 Q CB 0.429 29.172 28.738 0.009 0.000 1.186 13 Q HN 0.309 nan 8.270 nan 0.000 0.393 14 P HA -0.210 nan 4.420 nan 0.000 0.269 14 P C -0.507 176.823 177.300 0.050 0.000 1.185 14 P CA 0.207 63.328 63.100 0.036 0.000 0.769 14 P CB 0.433 32.155 31.700 0.037 0.000 0.809 15 D N 1.791 122.233 120.400 0.070 0.000 2.458 15 D HA -0.042 4.598 4.640 0.000 0.000 0.243 15 D C 0.678 177.053 176.300 0.125 0.000 1.146 15 D CA 0.415 54.483 54.000 0.114 0.000 0.877 15 D CB 0.367 41.262 40.800 0.158 0.000 1.176 15 D HN 0.256 nan 8.370 nan 0.000 0.461 16 L N 3.307 124.608 121.223 0.129 0.000 2.627 16 L HA 0.053 4.393 4.340 0.000 0.000 0.232 16 L C 1.214 178.126 176.870 0.069 0.000 1.150 16 L CA -0.214 54.677 54.840 0.085 0.000 0.917 16 L CB 0.229 42.326 42.059 0.064 0.000 1.104 16 L HN 0.307 nan 8.230 nan 0.000 0.445 17 V N -2.707 117.295 119.914 0.146 0.000 3.305 17 V HA 0.030 4.150 4.120 0.000 0.000 0.247 17 V C 0.869 176.976 176.094 0.022 0.000 1.426 17 V CA 0.300 62.638 62.300 0.062 0.000 1.162 17 V CB 0.405 32.248 31.823 0.033 0.000 0.961 17 V HN 0.230 nan 8.190 nan 0.000 0.449 18 Y N 0.530 120.879 120.300 0.082 0.000 2.471 18 Y HA 0.560 5.110 4.550 0.000 0.000 0.249 18 Y C 1.695 177.629 175.900 0.058 0.000 1.116 18 Y CA -0.040 58.104 58.100 0.073 0.000 1.240 18 Y CB 0.726 39.250 38.460 0.107 0.000 1.251 18 Y HN 0.242 nan 8.280 nan 0.000 0.527 19 G N 1.708 110.627 108.800 0.198 0.000 2.324 19 G HA2 -0.235 3.725 3.960 0.000 0.000 0.292 19 G HA3 -0.235 3.725 3.960 0.000 0.000 0.292 19 G C -0.675 174.296 174.900 0.118 0.000 1.079 19 G CA 0.571 45.744 45.100 0.121 0.000 1.026 19 G HN 0.306 nan 8.290 nan 0.000 0.506 20 D N -0.744 119.729 120.400 0.121 0.000 2.970 20 D HA 0.396 5.036 4.640 0.000 0.000 0.230 20 D C 1.657 177.994 176.300 0.062 0.000 1.276 20 D CA 0.071 54.127 54.000 0.094 0.000 0.910 20 D CB 1.948 42.818 40.800 0.116 0.000 1.590 20 D HN 0.441 nan 8.370 nan 0.000 0.551 21 V N 2.949 122.894 119.914 0.052 0.000 2.214 21 V HA -0.249 3.871 4.120 0.000 0.000 0.247 21 V C 2.549 178.665 176.094 0.037 0.000 1.051 21 V CA 1.578 63.899 62.300 0.035 0.000 1.003 21 V CB -1.264 30.578 31.823 0.031 0.000 0.635 21 V HN 0.617 nan 8.190 nan 0.000 0.447 22 L N 0.655 121.919 121.223 0.069 0.000 2.058 22 L HA -0.242 4.098 4.340 0.000 0.000 0.226 22 L C 2.411 179.361 176.870 0.133 0.000 1.089 22 L CA 2.654 57.566 54.840 0.120 0.000 0.799 22 L CB -0.983 41.188 42.059 0.187 0.000 0.900 22 L HN 0.262 nan 8.230 nan 0.000 0.442 23 V N -0.251 119.680 119.914 0.028 0.000 2.220 23 V HA -0.427 3.693 4.120 0.000 0.000 0.250 23 V C 2.708 178.640 176.094 -0.270 0.000 1.056 23 V CA 3.009 65.143 62.300 -0.278 0.000 1.016 23 V CB -1.880 29.755 31.823 -0.313 0.000 0.639 23 V HN 0.850 nan 8.190 nan 0.000 0.446 24 T N -0.038 114.420 114.554 -0.159 0.000 2.624 24 T HA -0.366 3.984 4.350 0.000 0.000 0.266 24 T C 1.871 176.489 174.700 -0.136 0.000 1.050 24 T CA 2.905 64.920 62.100 -0.142 0.000 1.163 24 T CB -0.865 67.969 68.868 -0.055 0.000 0.861 24 T HN 0.678 nan 8.240 nan 0.000 0.443 25 A N 1.577 124.365 122.820 -0.053 0.000 1.870 25 A HA -0.074 4.246 4.320 0.000 0.000 0.219 25 A C 2.181 179.753 177.584 -0.020 0.000 1.224 25 A CA 2.295 54.321 52.037 -0.019 0.000 0.650 25 A CB -1.565 17.453 19.000 0.032 0.000 0.836 25 A HN 0.661 nan 8.150 nan 0.000 0.454 26 F N 0.217 120.092 119.950 -0.125 0.000 2.250 26 F HA -0.167 4.360 4.527 0.000 0.000 0.301 26 F C 1.708 177.350 175.800 -0.263 0.000 1.077 26 F CA 1.307 59.229 58.000 -0.131 0.000 1.348 26 F CB -0.331 38.679 39.000 0.018 0.000 1.040 26 F HN 0.168 nan 8.300 nan 0.000 0.509 27 I N 0.922 121.154 120.570 -0.563 0.000 2.110 27 I HA -0.330 3.840 4.170 0.000 0.000 0.236 27 I C 2.339 178.218 176.117 -0.397 0.000 1.068 27 I CA 1.487 62.420 61.300 -0.612 0.000 1.333 27 I CB -1.243 36.482 38.000 -0.459 0.000 1.054 27 I HN 0.107 nan 8.210 nan 0.000 0.402 28 N N 1.003 119.553 118.700 -0.251 0.000 2.089 28 N HA -0.263 4.477 4.740 0.000 0.000 0.198 28 N C 1.792 177.202 175.510 -0.166 0.000 1.017 28 N CA 1.552 54.503 53.050 -0.164 0.000 0.880 28 N CB -0.435 37.986 38.487 -0.109 0.000 1.042 28 N HN 0.408 nan 8.380 nan 0.000 0.446 29 K N 0.889 121.178 120.400 -0.184 0.000 2.113 29 K HA -0.100 4.220 4.320 0.000 0.000 0.208 29 K C 1.903 178.399 176.600 -0.174 0.000 1.047 29 K CA 0.787 56.984 56.287 -0.149 0.000 0.928 29 K CB -0.311 32.120 32.500 -0.115 0.000 0.716 29 K HN 0.326 nan 8.250 nan 0.000 0.446 30 I N 0.603 121.005 120.570 -0.280 0.000 3.176 30 I HA -0.038 4.132 4.170 0.000 0.000 0.275 30 I C 1.365 177.395 176.117 -0.144 0.000 1.298 30 I CA 0.257 61.422 61.300 -0.225 0.000 1.445 30 I CB -1.095 36.725 38.000 -0.301 0.000 1.075 30 I HN 0.158 nan 8.210 nan 0.000 0.482 31 M N 2.697 122.216 119.600 -0.135 0.000 2.194 31 M HA 0.165 4.645 4.480 0.000 0.000 0.347 31 M C 0.193 176.456 176.300 -0.063 0.000 1.439 31 M CA 0.104 55.350 55.300 -0.090 0.000 1.131 31 M CB 0.585 33.133 32.600 -0.087 0.000 1.733 31 M HN 0.085 nan 8.290 nan 0.000 0.467 32 R N 4.671 125.142 120.500 -0.048 0.000 2.460 32 R HA 0.216 4.556 4.340 0.000 0.000 0.303 32 R C -0.502 175.782 176.300 -0.026 0.000 0.968 32 R CA -0.160 55.920 56.100 -0.033 0.000 0.889 32 R CB 0.860 31.144 30.300 -0.027 0.000 1.123 32 R HN 0.902 nan 8.270 nan 0.000 0.455 33 D N 2.930 123.317 120.400 -0.021 0.000 3.012 33 D HA -0.199 4.441 4.640 0.000 0.000 0.222 33 D C 0.752 177.042 176.300 -0.017 0.000 1.167 33 D CA 1.554 55.544 54.000 -0.016 0.000 0.854 33 D CB -1.091 39.701 40.800 -0.013 0.000 1.107 33 D HN 1.040 nan 8.370 nan 0.000 0.421 34 G N 0.722 109.508 108.800 -0.023 0.000 2.245 34 G HA2 -0.421 3.539 3.960 0.000 0.000 0.264 34 G HA3 -0.421 3.539 3.960 0.000 0.000 0.264 34 G C 0.439 175.326 174.900 -0.021 0.000 0.985 34 G CA 0.847 45.933 45.100 -0.022 0.000 0.625 34 G HN 0.581 nan 8.290 nan 0.000 0.536 35 K N 1.489 121.877 120.400 -0.020 0.000 2.062 35 K HA 0.241 4.561 4.320 0.000 0.000 0.251 35 K C 1.676 178.263 176.600 -0.022 0.000 1.113 35 K CA 0.677 56.955 56.287 -0.016 0.000 1.096 35 K CB -0.075 32.417 32.500 -0.013 0.000 1.099 35 K HN 0.408 nan 8.250 nan 0.000 0.350 36 K N 3.150 123.538 120.400 -0.020 0.000 2.155 36 K HA -0.196 4.124 4.320 0.000 0.000 0.203 36 K C 1.530 178.124 176.600 -0.010 0.000 1.052 36 K CA 0.864 57.136 56.287 -0.025 0.000 0.948 36 K CB 0.018 32.505 32.500 -0.022 0.000 0.728 36 K HN 0.543 nan 8.250 nan 0.000 0.448 37 N N 1.607 120.309 118.700 0.003 0.000 2.005 37 N HA -0.235 4.505 4.740 0.000 0.000 0.199 37 N C 1.771 177.296 175.510 0.025 0.000 1.054 37 N CA 1.513 54.575 53.050 0.021 0.000 0.864 37 N CB -0.472 38.026 38.487 0.019 0.000 1.063 37 N HN 0.187 nan 8.380 nan 0.000 0.428 38 L N 1.341 122.570 121.223 0.010 0.000 2.129 38 L HA -0.117 4.223 4.340 0.000 0.000 0.212 38 L C 2.318 179.184 176.870 -0.006 0.000 1.087 38 L CA 1.901 56.745 54.840 0.008 0.000 0.757 38 L CB -1.411 40.646 42.059 -0.003 0.000 0.896 38 L HN 0.285 nan 8.230 nan 0.000 0.434 39 A N -0.679 122.121 122.820 -0.032 0.000 1.851 39 A HA -0.159 4.161 4.320 0.000 0.000 0.216 39 A C 2.491 180.028 177.584 -0.077 0.000 1.195 39 A CA 2.333 54.322 52.037 -0.081 0.000 0.622 39 A CB -1.289 17.641 19.000 -0.118 0.000 0.831 39 A HN 0.532 nan 8.150 nan 0.000 0.444 40 A N -0.525 122.277 122.820 -0.031 0.000 1.859 40 A HA -0.240 4.080 4.320 0.000 0.000 0.217 40 A C 2.213 179.851 177.584 0.090 0.000 1.198 40 A CA 1.929 53.977 52.037 0.019 0.000 0.629 40 A CB -0.688 18.450 19.000 0.231 0.000 0.830 40 A HN 0.557 nan 8.150 nan 0.000 0.446 41 R N -0.724 119.880 120.500 0.173 0.000 2.196 41 R HA -0.239 4.101 4.340 0.000 0.000 0.234 41 R C 2.083 178.458 176.300 0.124 0.000 1.113 41 R CA 2.286 58.500 56.100 0.190 0.000 0.899 41 R CB -0.887 29.473 30.300 0.101 0.000 0.863 41 R HN 0.630 nan 8.270 nan 0.000 0.430 42 I N -0.046 120.552 120.570 0.046 0.000 2.143 42 I HA -0.364 3.806 4.170 0.000 0.000 0.245 42 I C 2.408 178.525 176.117 -0.000 0.000 1.068 42 I CA 1.584 62.893 61.300 0.016 0.000 1.326 42 I CB -0.513 37.482 38.000 -0.009 0.000 1.028 42 I HN 0.224 nan 8.210 nan 0.000 0.412 43 F N 1.513 121.314 119.950 -0.248 0.000 2.120 43 F HA -0.298 4.229 4.527 0.000 0.000 0.300 43 F C 2.282 177.913 175.800 -0.282 0.000 1.095 43 F CA 1.666 59.458 58.000 -0.347 0.000 1.249 43 F CB -0.770 37.847 39.000 -0.639 0.000 0.995 43 F HN 0.047 nan 8.300 nan 0.000 0.480 44 Y N 0.010 120.202 120.300 -0.181 0.000 2.314 44 Y HA -0.098 4.452 4.550 0.000 0.000 0.294 44 Y C 2.252 178.071 175.900 -0.136 0.000 1.119 44 Y CA 0.558 58.512 58.100 -0.244 0.000 1.179 44 Y CB -0.712 37.721 38.460 -0.044 0.000 1.025 44 Y HN -0.022 nan 8.280 nan 0.000 0.541 45 D N 0.549 120.993 120.400 0.074 0.000 2.228 45 D HA -0.213 4.427 4.640 0.000 0.000 0.203 45 D C 2.036 178.340 176.300 0.007 0.000 0.988 45 D CA 1.371 55.398 54.000 0.045 0.000 0.864 45 D CB -0.298 40.523 40.800 0.037 0.000 0.928 45 D HN 0.435 nan 8.370 nan 0.000 0.469 46 A N 0.052 122.845 122.820 -0.045 0.000 1.903 46 A HA -0.079 4.241 4.320 0.000 0.000 0.213 46 A C 2.405 179.947 177.584 -0.069 0.000 1.185 46 A CA 0.768 52.776 52.037 -0.049 0.000 0.628 46 A CB -0.662 18.306 19.000 -0.052 0.000 0.830 46 A HN 0.366 nan 8.150 nan 0.000 0.446 47 C N 0.032 119.235 119.300 -0.162 0.000 2.411 47 C HA -0.077 4.383 4.460 0.000 0.000 0.279 47 C C 2.583 177.577 174.990 0.007 0.000 1.288 47 C CA 1.282 60.237 59.018 -0.106 0.000 1.764 47 C CB -1.081 26.606 27.740 -0.089 0.000 1.974 47 C HN 0.676 nan 8.230 nan 0.000 0.498 48 K N 0.846 121.258 120.400 0.019 0.000 2.211 48 K HA -0.094 4.226 4.320 0.000 0.000 0.203 48 K C 1.706 178.325 176.600 0.032 0.000 1.050 48 K CA 1.152 57.458 56.287 0.032 0.000 0.945 48 K CB -0.040 32.481 32.500 0.035 0.000 0.732 48 K HN 0.354 nan 8.250 nan 0.000 0.451 49 I N 1.601 122.190 120.570 0.032 0.000 2.500 49 I HA -0.164 4.006 4.170 0.000 0.000 0.252 49 I C 1.638 177.786 176.117 0.050 0.000 1.142 49 I CA 0.695 62.026 61.300 0.051 0.000 1.451 49 I CB -0.603 37.444 38.000 0.077 0.000 1.093 49 I HN 0.106 nan 8.210 nan 0.000 0.430 50 I N 1.086 121.681 120.570 0.041 0.000 3.620 50 I HA -0.051 4.120 4.170 0.000 0.000 0.305 50 I C 1.764 177.905 176.117 0.040 0.000 1.243 50 I CA 0.473 61.799 61.300 0.043 0.000 1.196 50 I CB -1.140 36.885 38.000 0.042 0.000 1.004 50 I HN 0.289 nan 8.210 nan 0.000 0.487 51 Q N 0.470 120.292 119.800 0.036 0.000 2.263 51 Q HA 0.073 4.413 4.340 0.000 0.000 0.258 51 Q C 1.835 177.850 176.000 0.024 0.000 0.993 51 Q CA 0.230 56.051 55.803 0.030 0.000 0.820 51 Q CB -0.344 28.410 28.738 0.027 0.000 1.737 51 Q HN 0.339 nan 8.270 nan 0.000 0.522 52 E N 1.147 121.360 120.200 0.021 0.000 2.058 52 E HA -0.242 4.108 4.350 0.000 0.000 0.194 52 E C 1.834 178.443 176.600 0.016 0.000 0.997 52 E CA 1.514 57.924 56.400 0.017 0.000 0.801 52 E CB 0.148 29.858 29.700 0.016 0.000 0.746 52 E HN 0.050 nan 8.360 nan 0.000 0.450 53 K N 0.297 120.710 120.400 0.020 0.000 1.977 53 K HA -0.104 4.216 4.320 0.000 0.000 0.218 53 K C 0.770 177.375 176.600 0.008 0.000 1.051 53 K CA 1.769 58.065 56.287 0.014 0.000 0.953 53 K CB -0.569 31.946 32.500 0.026 0.000 0.727 53 K HN 0.057 nan 8.250 nan 0.000 0.445 54 T N -0.417 114.146 114.554 0.015 0.000 2.772 54 T HA 0.473 4.823 4.350 0.000 0.000 0.288 54 T C -0.132 174.579 174.700 0.019 0.000 0.994 54 T CA -0.638 61.470 62.100 0.013 0.000 0.951 54 T CB 0.893 69.771 68.868 0.016 0.000 0.933 54 T HN 0.363 nan 8.240 nan 0.000 0.447 55 G N 5.172 113.981 108.800 0.015 0.000 2.624 55 G HA2 0.410 4.370 3.960 0.000 0.000 0.292 55 G HA3 0.410 4.370 3.960 0.000 0.000 0.292 55 G C -0.072 174.841 174.900 0.022 0.000 0.777 55 G CA -0.072 45.038 45.100 0.017 0.000 1.883 55 G HN 0.673 nan 8.290 nan 0.000 0.505 56 Q N 0.781 120.599 119.800 0.030 0.000 2.878 56 Q HA 0.331 4.671 4.340 0.000 0.000 0.341 56 Q C -1.159 174.871 176.000 0.050 0.000 0.824 56 Q CA -0.758 55.067 55.803 0.038 0.000 0.811 56 Q CB 1.073 29.834 28.738 0.039 0.000 1.364 56 Q HN 0.393 nan 8.270 nan 0.000 0.514 57 E N 2.025 122.265 120.200 0.066 0.000 2.346 57 E HA 0.250 4.600 4.350 0.000 0.000 0.239 57 E C -1.942 174.730 176.600 0.119 0.000 0.943 57 E CA -1.630 54.827 56.400 0.096 0.000 0.751 57 E CB 1.125 30.883 29.700 0.098 0.000 1.241 57 E HN 0.183 nan 8.360 nan 0.000 0.423 58 P HA -0.277 nan 4.420 nan 0.000 0.219 58 P C 1.244 178.607 177.300 0.104 0.000 1.149 58 P CA 0.803 63.955 63.100 0.086 0.000 0.835 58 P CB 0.422 32.144 31.700 0.037 0.000 0.778 59 L N -0.869 120.455 121.223 0.169 0.000 2.265 59 L HA -0.089 4.251 4.340 0.000 0.000 0.215 59 L C 2.248 179.239 176.870 0.202 0.000 1.117 59 L CA 1.822 56.763 54.840 0.170 0.000 0.782 59 L CB -0.858 41.414 42.059 0.356 0.000 0.914 59 L HN -0.134 nan 8.230 nan 0.000 0.441 60 K N -1.951 118.543 120.400 0.158 0.000 2.121 60 K HA 0.051 4.371 4.320 0.000 0.000 0.203 60 K C 1.885 178.544 176.600 0.098 0.000 1.041 60 K CA 0.957 57.315 56.287 0.119 0.000 0.969 60 K CB -0.071 32.480 32.500 0.084 0.000 0.799 60 K HN 0.110 nan 8.250 nan 0.000 0.456 61 V N 2.120 122.089 119.914 0.093 0.000 2.233 61 V HA -0.331 3.789 4.120 0.000 0.000 0.252 61 V C 2.019 178.150 176.094 0.061 0.000 1.063 61 V CA 2.196 64.536 62.300 0.066 0.000 1.032 61 V CB -0.628 31.237 31.823 0.071 0.000 0.645 61 V HN 0.238 nan 8.190 nan 0.000 0.446 62 F N 2.008 121.931 119.950 -0.046 0.000 2.005 62 F HA -0.325 4.202 4.527 0.000 0.000 0.297 62 F C 2.562 178.310 175.800 -0.087 0.000 1.175 62 F CA 2.668 60.615 58.000 -0.088 0.000 1.192 62 F CB -0.700 38.268 39.000 -0.054 0.000 0.953 62 F HN 0.102 nan 8.300 nan 0.000 0.504 63 K N 0.352 120.742 120.400 -0.018 0.000 2.304 63 K HA -0.295 4.025 4.320 0.000 0.000 0.204 63 K C 1.866 178.361 176.600 -0.176 0.000 1.044 63 K CA 1.933 58.140 56.287 -0.134 0.000 0.932 63 K CB -0.536 32.023 32.500 0.098 0.000 0.735 63 K HN 0.551 nan 8.250 nan 0.000 0.468 64 Q N -0.351 119.373 119.800 -0.126 0.000 2.084 64 Q HA 0.254 4.594 4.340 0.000 0.000 0.194 64 Q C 1.959 177.879 176.000 -0.132 0.000 0.969 64 Q CA 1.928 57.674 55.803 -0.096 0.000 0.829 64 Q CB -0.724 27.990 28.738 -0.040 0.000 0.904 64 Q HN 0.278 nan 8.270 nan 0.000 0.464 65 A N -0.078 122.654 122.820 -0.148 0.000 2.084 65 A HA -0.142 4.178 4.320 0.000 0.000 0.221 65 A C 2.079 179.550 177.584 -0.188 0.000 1.161 65 A CA 1.692 53.645 52.037 -0.140 0.000 0.653 65 A CB -0.746 18.174 19.000 -0.134 0.000 0.802 65 A HN 0.276 nan 8.150 nan 0.000 0.457 66 V N -0.633 119.098 119.914 -0.306 0.000 2.809 66 V HA -0.138 3.982 4.120 0.000 0.000 0.256 66 V C 2.359 178.347 176.094 -0.176 0.000 1.080 66 V CA 2.068 64.177 62.300 -0.318 0.000 1.102 66 V CB -0.429 31.090 31.823 -0.506 0.000 0.705 66 V HN 0.666 nan 8.190 nan 0.000 0.475 67 E N 0.867 120.986 120.200 -0.135 0.000 2.190 67 E HA -0.039 4.311 4.350 0.000 0.000 0.191 67 E C 1.718 178.291 176.600 -0.044 0.000 0.978 67 E CA 0.614 56.967 56.400 -0.078 0.000 0.839 67 E CB -0.103 29.559 29.700 -0.064 0.000 0.787 67 E HN 0.542 nan 8.360 nan 0.000 0.473 68 N N -0.210 118.464 118.700 -0.043 0.000 2.383 68 N HA -0.004 4.736 4.740 0.000 0.000 0.192 68 N C 0.068 175.585 175.510 0.011 0.000 1.141 68 N CA 0.283 53.323 53.050 -0.016 0.000 0.851 68 N CB 1.266 39.741 38.487 -0.020 0.000 0.976 68 N HN 0.041 nan 8.380 nan 0.000 0.465 69 V N -0.015 119.909 119.914 0.016 0.000 3.252 69 V HA 0.133 4.253 4.120 0.000 0.000 0.320 69 V C 0.299 176.467 176.094 0.123 0.000 1.459 69 V CA -0.087 62.271 62.300 0.097 0.000 1.095 69 V CB 0.292 32.165 31.823 0.083 0.000 0.997 69 V HN 0.009 nan 8.190 nan 0.000 0.469 70 K N 3.801 124.231 120.400 0.050 0.000 2.263 70 K HA 0.312 4.632 4.320 0.000 0.000 0.282 70 K C -2.558 174.085 176.600 0.072 0.000 1.089 70 K CA -1.667 54.636 56.287 0.026 0.000 0.907 70 K CB 1.266 33.753 32.500 -0.022 0.000 1.148 70 K HN 0.157 nan 8.250 nan 0.000 0.470 71 P HA 0.057 nan 4.420 nan 0.000 0.271 71 P C -0.195 177.143 177.300 0.063 0.000 1.226 71 P CA -0.019 63.168 63.100 0.146 0.000 0.765 71 P CB 1.038 32.897 31.700 0.264 0.000 0.835 72 R N 2.427 122.956 120.500 0.049 0.000 2.090 72 R HA 0.155 4.495 4.340 0.000 0.000 0.228 72 R C 0.927 177.238 176.300 0.018 0.000 1.110 72 R CA 1.135 57.248 56.100 0.022 0.000 0.973 72 R CB -0.020 30.290 30.300 0.017 0.000 0.869 72 R HN 0.537 nan 8.270 nan 0.000 0.440 73 M N -0.034 119.586 119.600 0.034 0.000 2.470 73 M HA 0.198 4.678 4.480 0.000 0.000 0.285 73 M C -1.455 174.876 176.300 0.052 0.000 1.213 73 M CA -0.694 54.623 55.300 0.028 0.000 0.901 73 M CB 3.230 35.842 32.600 0.021 0.000 1.718 73 M HN -0.033 nan 8.290 nan 0.000 0.469 74 E N 1.151 121.380 120.200 0.048 0.000 2.369 74 E HA 0.724 5.074 4.350 0.000 0.000 0.270 74 E C -1.252 175.387 176.600 0.066 0.000 0.909 74 E CA -1.048 55.395 56.400 0.072 0.000 0.775 74 E CB 2.084 31.840 29.700 0.092 0.000 1.270 74 E HN 0.480 nan 8.360 nan 0.000 0.445 75 V N 0.176 120.136 119.914 0.077 0.000 2.686 75 V HA 0.677 4.797 4.120 0.000 0.000 0.295 75 V C -0.075 176.077 176.094 0.097 0.000 1.057 75 V CA -0.744 61.607 62.300 0.085 0.000 1.012 75 V CB 1.057 32.926 31.823 0.076 0.000 1.006 75 V HN 0.834 nan 8.190 nan 0.000 0.477 76 R N 2.292 122.865 120.500 0.122 0.000 2.508 76 R HA 0.375 4.715 4.340 0.000 0.000 0.283 76 R C -0.339 176.050 176.300 0.149 0.000 1.120 76 R CA -0.057 56.128 56.100 0.142 0.000 0.958 76 R CB 1.932 32.343 30.300 0.186 0.000 1.215 76 R HN 1.105 nan 8.270 nan 0.000 0.427 77 S N 3.568 119.325 115.700 0.095 0.000 2.589 77 S HA 0.032 4.502 4.470 0.000 0.000 0.306 77 S C 0.388 174.998 174.600 0.018 0.000 1.221 77 S CA -0.343 57.889 58.200 0.054 0.000 1.159 77 S CB 0.589 63.803 63.200 0.024 0.000 0.990 77 S HN 0.630 nan 8.310 nan 0.000 0.514 78 R N 2.466 122.967 120.500 0.002 0.000 2.523 78 R HA 0.653 4.993 4.340 0.000 0.000 0.229 78 R C -0.055 176.108 176.300 -0.229 0.000 1.265 78 R CA -0.792 55.229 56.100 -0.131 0.000 1.081 78 R CB 0.611 30.867 30.300 -0.074 0.000 1.540 78 R HN 0.789 nan 8.270 nan 0.000 0.560 79 R N 0.074 120.371 120.500 -0.339 0.000 2.764 79 R HA 0.454 4.794 4.340 0.000 0.000 0.250 79 R C -2.114 173.943 176.300 -0.406 0.000 1.122 79 R CA -0.556 55.319 56.100 -0.375 0.000 1.022 79 R CB 1.463 31.602 30.300 -0.268 0.000 1.266 79 R HN 0.381 nan 8.270 nan 0.000 0.454 80 V N 1.289 120.931 119.914 -0.453 0.000 3.225 80 V HA 0.473 4.593 4.120 0.000 0.000 0.293 80 V C 0.630 176.547 176.094 -0.295 0.000 1.405 80 V CA 0.028 62.103 62.300 -0.375 0.000 1.038 80 V CB 1.911 33.447 31.823 -0.478 0.000 1.123 80 V HN 0.997 nan 8.190 nan 0.000 0.447 81 G N 1.454 110.145 108.800 -0.181 0.000 2.212 81 G HA2 0.055 4.015 3.960 0.000 0.000 0.267 81 G HA3 0.055 4.015 3.960 0.000 0.000 0.267 81 G C 1.320 176.171 174.900 -0.082 0.000 1.002 81 G CA 1.329 46.371 45.100 -0.097 0.000 0.729 81 G HN 2.706 nan 8.290 nan 0.000 0.517 82 G N -2.376 106.355 108.800 -0.115 0.000 2.147 82 G HA2 0.264 4.224 3.960 0.000 0.000 0.244 82 G HA3 0.264 4.224 3.960 0.000 0.000 0.244 82 G C 0.458 175.311 174.900 -0.078 0.000 1.005 82 G CA 1.170 46.218 45.100 -0.086 0.000 0.713 82 G HN 2.363 nan 8.290 nan 0.000 0.515 83 A N -0.905 121.833 122.820 -0.136 0.000 2.454 83 A HA 0.823 5.143 4.320 0.000 0.000 0.302 83 A C -0.477 176.971 177.584 -0.226 0.000 1.079 83 A CA -0.613 51.365 52.037 -0.098 0.000 0.731 83 A CB 1.354 20.378 19.000 0.040 0.000 1.299 83 A HN 0.353 nan 8.150 nan 0.000 0.413 84 N N 0.551 119.207 118.700 -0.074 0.000 2.446 84 N HA 0.561 5.301 4.740 0.000 0.000 0.265 84 N C -0.881 174.704 175.510 0.125 0.000 0.975 84 N CA -0.045 52.962 53.050 -0.071 0.000 0.928 84 N CB 0.494 38.960 38.487 -0.035 0.000 1.160 84 N HN 0.659 nan 8.380 nan 0.000 0.495 85 Y N 0.541 120.751 120.300 -0.150 0.000 2.771 85 Y HA 0.438 4.988 4.550 0.000 0.000 0.359 85 Y C 0.232 176.031 175.900 -0.168 0.000 1.247 85 Y CA -1.013 56.926 58.100 -0.270 0.000 1.324 85 Y CB 1.100 39.329 38.460 -0.384 0.000 1.539 85 Y HN 0.150 nan 8.280 nan 0.000 0.698 86 Q N 1.048 120.856 119.800 0.013 0.000 3.605 86 Q HA 0.254 4.594 4.340 0.000 0.000 0.222 86 Q C -1.732 174.322 176.000 0.089 0.000 0.915 86 Q CA -0.304 55.526 55.803 0.046 0.000 0.731 86 Q CB 1.796 30.547 28.738 0.022 0.000 1.423 86 Q HN 0.283 nan 8.270 nan 0.000 0.446 87 V N 3.583 123.591 119.914 0.156 0.000 2.470 87 V HA 0.219 4.339 4.120 0.000 0.000 0.276 87 V C -1.790 174.403 176.094 0.164 0.000 1.040 87 V CA -1.053 61.370 62.300 0.204 0.000 1.008 87 V CB 0.153 32.152 31.823 0.294 0.000 0.990 87 V HN 0.435 nan 8.190 nan 0.000 0.477 88 P HA 0.524 nan 4.420 nan 0.000 0.288 88 P C -0.915 176.422 177.300 0.061 0.000 1.267 88 P CA -0.439 62.716 63.100 0.091 0.000 0.815 88 P CB 1.460 33.210 31.700 0.085 0.000 0.989 89 M N -0.969 118.643 119.600 0.020 0.000 2.605 89 M HA 0.395 4.875 4.480 0.000 0.000 0.281 89 M C -0.914 175.353 176.300 -0.054 0.000 1.166 89 M CA -0.932 54.348 55.300 -0.033 0.000 0.875 89 M CB 1.734 34.271 32.600 -0.106 0.000 1.732 89 M HN 0.083 nan 8.290 nan 0.000 0.504 90 E N 1.380 121.543 120.200 -0.062 0.000 2.696 90 E HA 0.110 4.460 4.350 0.000 0.000 0.270 90 E C -0.765 175.789 176.600 -0.076 0.000 0.958 90 E CA 0.352 56.717 56.400 -0.059 0.000 0.964 90 E CB 0.637 30.298 29.700 -0.064 0.000 0.948 90 E HN 0.386 nan 8.360 nan 0.000 0.472 91 V N 3.198 123.082 119.914 -0.050 0.000 2.465 91 V HA 0.035 4.155 4.120 0.000 0.000 0.279 91 V C 0.470 176.523 176.094 -0.067 0.000 1.045 91 V CA -0.411 61.856 62.300 -0.055 0.000 0.938 91 V CB 1.635 33.440 31.823 -0.030 0.000 0.986 91 V HN 0.693 nan 8.190 nan 0.000 0.467 92 S N 7.641 123.293 115.700 -0.080 0.000 2.563 92 S HA 0.052 4.522 4.470 0.000 0.000 0.294 92 S C -0.630 173.932 174.600 -0.065 0.000 1.279 92 S CA -0.634 57.520 58.200 -0.076 0.000 1.069 92 S CB 0.661 63.815 63.200 -0.076 0.000 0.828 92 S HN 0.704 nan 8.310 nan 0.000 0.497 93 P HA -0.228 nan 4.420 nan 0.000 0.215 93 P C 1.520 178.787 177.300 -0.055 0.000 1.163 93 P CA 1.244 64.315 63.100 -0.049 0.000 0.894 93 P CB -0.014 31.662 31.700 -0.039 0.000 0.791 94 R N 0.830 121.299 120.500 -0.051 0.000 2.103 94 R HA -0.168 4.172 4.340 0.000 0.000 0.234 94 R C 2.621 178.879 176.300 -0.070 0.000 1.132 94 R CA 2.232 58.301 56.100 -0.052 0.000 0.925 94 R CB -1.646 28.628 30.300 -0.044 0.000 0.842 94 R HN -0.028 nan 8.270 nan 0.000 0.430 95 R N 0.201 120.656 120.500 -0.075 0.000 2.136 95 R HA -0.271 4.069 4.340 0.000 0.000 0.242 95 R C 2.320 178.540 176.300 -0.134 0.000 1.131 95 R CA 2.504 58.545 56.100 -0.098 0.000 0.937 95 R CB -0.477 29.770 30.300 -0.087 0.000 0.863 95 R HN 0.534 nan 8.270 nan 0.000 0.435 96 Q N 0.092 119.821 119.800 -0.118 0.000 2.007 96 Q HA -0.370 3.970 4.340 0.000 0.000 0.214 96 Q C 2.272 178.170 176.000 -0.170 0.000 1.031 96 Q CA 2.526 58.249 55.803 -0.134 0.000 0.886 96 Q CB -0.413 28.274 28.738 -0.085 0.000 0.992 96 Q HN 0.539 nan 8.270 nan 0.000 0.415 97 Q N 0.093 119.817 119.800 -0.126 0.000 2.012 97 Q HA -0.280 4.060 4.340 0.000 0.000 0.211 97 Q C 2.211 178.117 176.000 -0.156 0.000 1.009 97 Q CA 2.755 58.484 55.803 -0.124 0.000 0.866 97 Q CB -0.175 28.513 28.738 -0.083 0.000 0.945 97 Q HN 0.506 nan 8.270 nan 0.000 0.414 98 S N 0.810 116.422 115.700 -0.147 0.000 2.368 98 S HA -0.242 4.228 4.470 0.000 0.000 0.226 98 S C 2.048 176.476 174.600 -0.286 0.000 1.044 98 S CA 1.732 59.834 58.200 -0.163 0.000 1.062 98 S CB -0.984 62.135 63.200 -0.135 0.000 0.931 98 S HN 0.443 nan 8.310 nan 0.000 0.440 99 L N 1.604 122.580 121.223 -0.411 0.000 2.013 99 L HA -0.212 4.128 4.340 0.000 0.000 0.212 99 L C 3.103 179.366 176.870 -1.012 0.000 1.073 99 L CA 1.481 55.827 54.840 -0.823 0.000 0.753 99 L CB -0.897 40.646 42.059 -0.860 0.000 0.890 99 L HN 0.494 nan 8.230 nan 0.000 0.432 100 A N 0.057 122.550 122.820 -0.544 0.000 1.845 100 A HA -0.174 4.146 4.320 0.000 0.000 0.215 100 A C 2.197 179.702 177.584 -0.130 0.000 1.195 100 A CA 1.484 53.375 52.037 -0.244 0.000 0.616 100 A CB -0.847 18.070 19.000 -0.139 0.000 0.832 100 A HN 0.338 nan 8.150 nan 0.000 0.443 101 L N -0.901 120.249 121.223 -0.121 0.000 1.997 101 L HA -0.305 4.035 4.340 0.000 0.000 0.216 101 L C 2.808 179.719 176.870 0.068 0.000 1.074 101 L CA 2.221 57.072 54.840 0.018 0.000 0.763 101 L CB -0.660 41.422 42.059 0.038 0.000 0.890 101 L HN 0.485 nan 8.230 nan 0.000 0.434 102 R N -0.410 120.049 120.500 -0.068 0.000 2.113 102 R HA -0.228 4.112 4.340 0.000 0.000 0.231 102 R C 2.325 178.684 176.300 0.098 0.000 1.129 102 R CA 2.363 58.435 56.100 -0.048 0.000 0.915 102 R CB -0.404 29.775 30.300 -0.202 0.000 0.837 102 R HN 0.308 nan 8.270 nan 0.000 0.430 103 W N 0.925 122.247 121.300 0.036 0.000 2.302 103 W HA -0.273 4.387 4.660 0.000 0.000 0.320 103 W C 2.169 178.718 176.519 0.049 0.000 1.241 103 W CA 0.536 57.899 57.345 0.030 0.000 1.264 103 W CB -1.281 28.187 29.460 0.013 0.000 1.154 103 W HN 0.242 nan 8.180 nan 0.000 0.483 104 L N 0.069 121.470 121.223 0.297 0.000 1.980 104 L HA -0.306 4.034 4.340 0.000 0.000 0.232 104 L C 2.320 179.337 176.870 0.244 0.000 1.092 104 L CA 2.435 57.409 54.840 0.223 0.000 0.808 104 L CB -1.824 40.341 42.059 0.177 0.000 0.908 104 L HN -0.088 nan 8.230 nan 0.000 0.442 105 V N -0.415 119.671 119.914 0.287 0.000 2.380 105 V HA -0.326 3.794 4.120 0.000 0.000 0.251 105 V C 2.582 178.757 176.094 0.136 0.000 1.063 105 V CA 1.822 64.247 62.300 0.208 0.000 1.055 105 V CB -0.800 31.094 31.823 0.118 0.000 0.657 105 V HN 0.554 nan 8.190 nan 0.000 0.455 106 Q N 0.235 120.122 119.800 0.146 0.000 2.050 106 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 106 Q C 2.511 178.571 176.000 0.100 0.000 0.980 106 Q CA 1.833 57.708 55.803 0.120 0.000 0.840 106 Q CB -0.480 28.354 28.738 0.161 0.000 0.898 106 Q HN 0.679 nan 8.270 nan 0.000 0.424 107 A N 1.457 124.347 122.820 0.116 0.000 1.877 107 A HA -0.150 4.170 4.320 0.000 0.000 0.216 107 A C 2.377 180.005 177.584 0.073 0.000 1.186 107 A CA 1.665 53.751 52.037 0.081 0.000 0.620 107 A CB -0.927 18.125 19.000 0.086 0.000 0.822 107 A HN 0.404 nan 8.150 nan 0.000 0.443 108 A N 0.594 123.471 122.820 0.096 0.000 1.859 108 A HA -0.259 4.061 4.320 0.000 0.000 0.217 108 A C 1.743 179.357 177.584 0.049 0.000 1.198 108 A CA 1.872 53.958 52.037 0.080 0.000 0.629 108 A CB -0.857 18.212 19.000 0.115 0.000 0.830 108 A HN 0.543 nan 8.150 nan 0.000 0.446 109 N N -0.060 118.669 118.700 0.049 0.000 2.651 109 N HA -0.107 4.633 4.740 0.000 0.000 0.193 109 N C 1.420 176.946 175.510 0.027 0.000 1.149 109 N CA 0.941 54.010 53.050 0.031 0.000 0.933 109 N CB -0.144 38.361 38.487 0.030 0.000 0.974 109 N HN 0.715 nan 8.380 nan 0.000 0.448 110 Q N -0.300 119.519 119.800 0.031 0.000 2.402 110 Q HA 0.146 4.486 4.340 0.000 0.000 0.231 110 Q C 0.150 176.163 176.000 0.022 0.000 0.888 110 Q CA -0.114 55.704 55.803 0.025 0.000 0.938 110 Q CB 0.623 29.376 28.738 0.025 0.000 1.086 110 Q HN 0.279 nan 8.270 nan 0.000 0.543 111 R N 2.451 122.966 120.500 0.025 0.000 2.756 111 R HA -0.018 4.322 4.340 0.000 0.000 0.264 111 R C -1.678 174.633 176.300 0.018 0.000 1.026 111 R CA -0.521 55.594 56.100 0.025 0.000 1.121 111 R CB -0.102 30.211 30.300 0.022 0.000 0.999 111 R HN 0.070 nan 8.270 nan 0.000 0.449 112 P HA -0.049 nan 4.420 nan 0.000 0.245 112 P C -0.595 176.716 177.300 0.017 0.000 1.212 112 P CA 0.554 63.667 63.100 0.021 0.000 0.774 112 P CB 0.284 32.001 31.700 0.027 0.000 0.999 113 E N 0.839 121.044 120.200 0.010 0.000 2.459 113 E HA -0.058 4.292 4.350 0.000 0.000 0.264 113 E C 1.397 177.993 176.600 -0.007 0.000 1.055 113 E CA 0.217 56.613 56.400 -0.006 0.000 0.957 113 E CB 0.630 30.285 29.700 -0.074 0.000 0.952 113 E HN 0.173 nan 8.360 nan 0.000 0.448 114 R N 1.293 121.791 120.500 -0.002 0.000 2.090 114 R HA 0.077 4.417 4.340 0.000 0.000 0.219 114 R C 1.081 177.377 176.300 -0.006 0.000 1.100 114 R CA 0.644 56.744 56.100 -0.000 0.000 0.991 114 R CB 0.011 30.315 30.300 0.007 0.000 0.893 114 R HN 0.404 nan 8.270 nan 0.000 0.443 115 R N -0.206 120.286 120.500 -0.013 0.000 2.517 115 R HA 0.373 4.713 4.340 0.000 0.000 0.250 115 R C 1.103 177.388 176.300 -0.024 0.000 1.213 115 R CA 0.022 56.114 56.100 -0.014 0.000 1.146 115 R CB 0.437 30.731 30.300 -0.010 0.000 1.279 115 R HN 0.042 nan 8.270 nan 0.000 0.597 116 A N 0.704 123.513 122.820 -0.018 0.000 2.260 116 A HA 0.070 4.390 4.320 0.000 0.000 0.208 116 A C 2.052 179.622 177.584 -0.025 0.000 1.588 116 A CA 1.121 53.148 52.037 -0.018 0.000 0.600 116 A CB -1.427 17.567 19.000 -0.011 0.000 1.142 116 A HN 0.767 nan 8.150 nan 0.000 0.494 117 A N -0.291 122.522 122.820 -0.012 0.000 2.001 117 A HA -0.229 4.091 4.320 0.000 0.000 0.224 117 A C 2.309 179.868 177.584 -0.041 0.000 1.203 117 A CA 3.558 55.592 52.037 -0.005 0.000 0.667 117 A CB -1.949 17.050 19.000 -0.002 0.000 0.823 117 A HN 1.466 nan 8.150 nan 0.000 0.473 118 V N -1.928 117.938 119.914 -0.080 0.000 2.317 118 V HA -0.362 3.758 4.120 0.000 0.000 0.251 118 V C 2.226 178.079 176.094 -0.401 0.000 1.065 118 V CA 2.435 64.616 62.300 -0.199 0.000 1.049 118 V CB -1.085 30.640 31.823 -0.163 0.000 0.651 118 V HN 0.637 nan 8.190 nan 0.000 0.450 119 R N 0.033 120.399 120.500 -0.223 0.000 2.115 119 R HA 0.146 4.486 4.340 0.000 0.000 0.226 119 R C 2.328 178.598 176.300 -0.049 0.000 1.100 119 R CA 1.461 57.461 56.100 -0.168 0.000 0.980 119 R CB -0.369 29.893 30.300 -0.064 0.000 0.875 119 R HN 0.448 nan 8.270 nan 0.000 0.445 120 I N 0.923 121.505 120.570 0.020 0.000 2.614 120 I HA -0.122 4.048 4.170 0.000 0.000 0.258 120 I C 2.267 178.471 176.117 0.145 0.000 1.189 120 I CA 0.824 62.218 61.300 0.157 0.000 1.462 120 I CB -1.148 36.991 38.000 0.230 0.000 1.092 120 I HN 0.113 nan 8.210 nan 0.000 0.442 121 A N 1.020 123.875 122.820 0.059 0.000 1.832 121 A HA -0.145 4.175 4.320 0.000 0.000 0.214 121 A C 2.170 179.869 177.584 0.192 0.000 1.242 121 A CA 0.993 53.097 52.037 0.113 0.000 0.603 121 A CB -1.225 17.851 19.000 0.127 0.000 0.902 121 A HN 0.434 nan 8.150 nan 0.000 0.455 122 H N -1.023 118.075 119.070 0.046 0.000 2.394 122 H HA -0.188 4.368 4.556 0.000 0.000 0.297 122 H C 2.143 177.494 175.328 0.037 0.000 1.113 122 H CA 1.333 57.402 56.048 0.035 0.000 1.277 122 H CB 0.109 29.889 29.762 0.031 0.000 1.370 122 H HN 0.576 nan 8.280 nan 0.000 0.506 123 E N 1.506 121.803 120.200 0.162 0.000 2.047 123 E HA -0.110 4.240 4.350 0.000 0.000 0.191 123 E C 2.184 178.834 176.600 0.084 0.000 0.987 123 E CA 0.655 57.121 56.400 0.109 0.000 0.799 123 E CB -0.343 29.420 29.700 0.105 0.000 0.752 123 E HN 0.424 nan 8.360 nan 0.000 0.449 124 L N -0.307 120.970 121.223 0.091 0.000 2.275 124 L HA -0.071 4.269 4.340 0.000 0.000 0.215 124 L C 2.142 179.040 176.870 0.047 0.000 1.119 124 L CA 0.779 55.648 54.840 0.048 0.000 0.790 124 L CB -0.101 42.007 42.059 0.083 0.000 0.919 124 L HN 0.337 nan 8.230 nan 0.000 0.443 125 M N -0.767 118.879 119.600 0.078 0.000 2.115 125 M HA -0.149 4.331 4.480 0.000 0.000 0.261 125 M C 1.473 177.794 176.300 0.035 0.000 1.079 125 M CA 1.566 56.902 55.300 0.059 0.000 1.143 125 M CB -0.372 32.271 32.600 0.072 0.000 1.332 125 M HN 0.075 nan 8.290 nan 0.000 0.421 126 D N 0.688 121.115 120.400 0.045 0.000 2.312 126 D HA -0.021 4.619 4.640 0.000 0.000 0.211 126 D C 1.623 177.933 176.300 0.016 0.000 0.964 126 D CA 0.981 54.997 54.000 0.027 0.000 0.877 126 D CB -0.173 40.650 40.800 0.037 0.000 0.924 126 D HN 0.330 nan 8.370 nan 0.000 0.515 127 A N 0.410 123.239 122.820 0.015 0.000 2.095 127 A HA 0.370 4.690 4.320 0.000 0.000 0.212 127 A C 2.190 179.763 177.584 -0.019 0.000 1.162 127 A CA 0.888 52.924 52.037 -0.001 0.000 0.753 127 A CB -0.163 18.834 19.000 -0.005 0.000 0.840 127 A HN 0.178 nan 8.150 nan 0.000 0.468 128 A N 0.491 123.301 122.820 -0.016 0.000 1.902 128 A HA -0.144 4.176 4.320 0.000 0.000 0.217 128 A C 1.872 179.448 177.584 -0.014 0.000 1.181 128 A CA 1.744 53.768 52.037 -0.022 0.000 0.623 128 A CB -0.398 18.598 19.000 -0.006 0.000 0.818 128 A HN 0.584 nan 8.150 nan 0.000 0.443 129 E N -1.825 118.371 120.200 -0.006 0.000 2.016 129 E HA 0.210 4.560 4.350 0.000 0.000 0.190 129 E C 1.305 177.900 176.600 -0.008 0.000 0.985 129 E CA 0.986 57.383 56.400 -0.005 0.000 0.802 129 E CB -0.126 29.572 29.700 -0.003 0.000 0.762 129 E HN 0.713 nan 8.360 nan 0.000 0.448 130 G N 0.539 109.335 108.800 -0.007 0.000 2.407 130 G HA2 -0.138 3.822 3.960 0.000 0.000 0.210 130 G HA3 -0.138 3.822 3.960 0.000 0.000 0.210 130 G C 0.455 175.351 174.900 -0.007 0.000 1.015 130 G CA 0.146 45.242 45.100 -0.007 0.000 0.807 130 G HN 0.222 nan 8.290 nan 0.000 0.539 131 K N 0.338 120.736 120.400 -0.004 0.000 2.414 131 K HA 0.519 4.839 4.320 0.000 0.000 0.204 131 K C 1.034 177.634 176.600 0.000 0.000 1.026 131 K CA 0.151 56.435 56.287 -0.004 0.000 1.108 131 K CB 1.034 33.532 32.500 -0.003 0.000 0.855 131 K HN 0.378 nan 8.250 nan 0.000 0.517 132 G N 0.356 109.159 108.800 0.004 0.000 2.544 132 G HA2 0.262 4.222 3.960 0.000 0.000 0.242 132 G HA3 0.262 4.222 3.960 0.000 0.000 0.242 132 G C 0.818 175.718 174.900 0.001 0.000 1.247 132 G CA -0.274 44.834 45.100 0.013 0.000 0.840 132 G HN 0.236 nan 8.290 nan 0.000 0.578 133 G N 0.631 109.434 108.800 0.005 0.000 2.443 133 G HA2 0.071 4.031 3.960 0.000 0.000 0.219 133 G HA3 0.071 4.031 3.960 0.000 0.000 0.219 133 G C 1.783 176.663 174.900 -0.035 0.000 1.131 133 G CA 1.409 46.500 45.100 -0.015 0.000 0.775 133 G HN 0.927 nan 8.290 nan 0.000 0.547 134 A N 0.162 122.982 122.820 0.000 0.000 2.066 134 A HA 0.206 4.526 4.320 0.000 0.000 0.218 134 A C 2.411 179.985 177.584 -0.017 0.000 1.157 134 A CA 1.402 53.451 52.037 0.019 0.000 0.670 134 A CB -0.155 18.906 19.000 0.102 0.000 0.804 134 A HN 0.256 nan 8.150 nan 0.000 0.453 135 V N -0.254 119.646 119.914 -0.023 0.000 2.719 135 V HA -0.130 3.990 4.120 0.000 0.000 0.252 135 V C 2.388 178.425 176.094 -0.095 0.000 1.065 135 V CA 1.518 63.800 62.300 -0.030 0.000 1.086 135 V CB -0.551 31.263 31.823 -0.015 0.000 0.700 135 V HN 0.341 nan 8.190 nan 0.000 0.467 136 K N 0.765 121.098 120.400 -0.112 0.000 2.044 136 K HA -0.175 4.145 4.320 0.000 0.000 0.210 136 K C 2.227 178.686 176.600 -0.236 0.000 1.049 136 K CA 1.403 57.608 56.287 -0.136 0.000 0.927 136 K CB -0.319 32.112 32.500 -0.115 0.000 0.713 136 K HN 0.338 nan 8.250 nan 0.000 0.443 137 K N 0.923 121.092 120.400 -0.385 0.000 2.009 137 K HA -0.186 4.134 4.320 0.000 0.000 0.210 137 K C 2.124 178.277 176.600 -0.745 0.000 1.049 137 K CA 1.166 57.013 56.287 -0.733 0.000 0.929 137 K CB -0.257 31.448 32.500 -1.326 0.000 0.714 137 K HN 0.166 nan 8.250 nan 0.000 0.440 138 K N 1.545 121.618 120.400 -0.545 0.000 2.009 138 K HA -0.194 4.126 4.320 0.000 0.000 0.210 138 K C 1.874 178.422 176.600 -0.088 0.000 1.049 138 K CA 1.663 57.863 56.287 -0.145 0.000 0.929 138 K CB -0.062 32.503 32.500 0.109 0.000 0.714 138 K HN 0.171 nan 8.250 nan 0.000 0.440 139 E N 0.448 120.593 120.200 -0.091 0.000 2.097 139 E HA -0.242 4.108 4.350 0.000 0.000 0.196 139 E C 1.833 178.393 176.600 -0.068 0.000 1.000 139 E CA 1.901 58.266 56.400 -0.059 0.000 0.804 139 E CB -0.141 29.524 29.700 -0.058 0.000 0.740 139 E HN 0.434 nan 8.360 nan 0.000 0.454 140 D N -0.095 120.235 120.400 -0.117 0.000 2.097 140 D HA -0.114 4.526 4.640 0.000 0.000 0.197 140 D C 1.457 177.714 176.300 -0.071 0.000 0.984 140 D CA 0.679 54.618 54.000 -0.101 0.000 0.826 140 D CB 0.209 40.924 40.800 -0.142 0.000 0.973 140 D HN -0.080 nan 8.370 nan 0.000 0.460 141 V N 0.551 120.409 119.914 -0.093 0.000 3.519 141 V HA -0.050 4.070 4.120 0.000 0.000 0.272 141 V C 1.246 177.364 176.094 0.041 0.000 1.238 141 V CA 1.186 63.488 62.300 0.003 0.000 1.194 141 V CB -0.816 31.061 31.823 0.091 0.000 0.923 141 V HN 0.248 nan 8.190 nan 0.000 0.517 142 E N -0.899 119.308 120.200 0.012 0.000 2.475 142 E HA 0.126 4.476 4.350 0.000 0.000 0.205 142 E C 2.174 178.782 176.600 0.013 0.000 0.822 142 E CA -0.290 56.123 56.400 0.022 0.000 1.240 142 E CB 0.177 29.888 29.700 0.018 0.000 1.222 142 E HN 0.391 nan 8.360 nan 0.000 0.581 143 R N 0.763 121.263 120.500 -0.001 0.000 2.117 143 R HA -0.114 4.226 4.340 0.000 0.000 0.243 143 R C 2.241 178.547 176.300 0.010 0.000 1.143 143 R CA 1.341 57.441 56.100 -0.000 0.000 0.968 143 R CB -0.174 30.119 30.300 -0.011 0.000 0.863 143 R HN 0.174 nan 8.270 nan 0.000 0.444 144 M N 0.284 119.892 119.600 0.013 0.000 2.126 144 M HA -0.110 4.370 4.480 0.000 0.000 0.259 144 M C 2.540 178.863 176.300 0.039 0.000 1.073 144 M CA 1.782 57.097 55.300 0.025 0.000 1.103 144 M CB -1.313 31.303 32.600 0.028 0.000 1.284 144 M HN 0.165 nan 8.290 nan 0.000 0.420 145 A N -0.389 122.457 122.820 0.044 0.000 2.139 145 A HA -0.176 4.144 4.320 0.000 0.000 0.221 145 A C 2.173 179.786 177.584 0.047 0.000 1.159 145 A CA 1.579 53.647 52.037 0.052 0.000 0.662 145 A CB -0.547 18.483 19.000 0.049 0.000 0.796 145 A HN 0.501 nan 8.150 nan 0.000 0.463 146 E N -0.480 119.741 120.200 0.035 0.000 2.075 146 E HA 0.062 4.412 4.350 0.000 0.000 0.190 146 E C 2.441 179.059 176.600 0.030 0.000 0.969 146 E CA 1.002 57.419 56.400 0.028 0.000 0.815 146 E CB -0.431 29.280 29.700 0.018 0.000 0.776 146 E HN 0.487 nan 8.360 nan 0.000 0.457 147 A N 1.749 124.587 122.820 0.029 0.000 1.883 147 A HA -0.174 4.146 4.320 0.000 0.000 0.217 147 A C 1.631 179.243 177.584 0.047 0.000 1.186 147 A CA 1.625 53.680 52.037 0.030 0.000 0.624 147 A CB -0.839 18.177 19.000 0.027 0.000 0.822 147 A HN 0.306 nan 8.150 nan 0.000 0.444 148 N N -0.740 118.001 118.700 0.068 0.000 2.413 148 N HA 0.041 4.781 4.740 0.000 0.000 0.207 148 N C 1.143 176.727 175.510 0.123 0.000 1.206 148 N CA -0.086 53.033 53.050 0.114 0.000 0.832 148 N CB -0.038 38.523 38.487 0.123 0.000 1.037 148 N HN 0.476 nan 8.380 nan 0.000 0.467 149 R N 1.196 121.741 120.500 0.074 0.000 2.397 149 R HA -0.088 4.252 4.340 0.000 0.000 0.213 149 R C 1.577 177.912 176.300 0.058 0.000 1.102 149 R CA 0.526 56.664 56.100 0.064 0.000 1.040 149 R CB -0.021 30.300 30.300 0.035 0.000 0.844 149 R HN 0.244 nan 8.270 nan 0.000 0.478 150 A N 0.083 122.935 122.820 0.053 0.000 1.835 150 A HA -0.111 4.209 4.320 0.000 0.000 0.213 150 A C 1.116 178.711 177.584 0.019 0.000 1.210 150 A CA 0.774 52.781 52.037 -0.050 0.000 0.605 150 A CB -0.538 18.343 19.000 -0.199 0.000 0.860 150 A HN 0.482 nan 8.150 nan 0.000 0.447 151 Y N 0.612 120.939 120.300 0.045 0.000 2.488 151 Y HA 0.284 4.834 4.550 0.000 0.000 0.319 151 Y C 2.232 178.108 175.900 -0.039 0.000 1.212 151 Y CA -0.057 58.024 58.100 -0.031 0.000 1.273 151 Y CB -0.795 37.598 38.460 -0.112 0.000 1.074 151 Y HN 0.338 nan 8.280 nan 0.000 0.503 152 A N 0.192 123.142 122.820 0.217 0.000 2.186 152 A HA -0.219 4.101 4.320 0.000 0.000 0.219 152 A C 1.870 179.554 177.584 0.167 0.000 1.159 152 A CA 1.596 53.733 52.037 0.168 0.000 0.680 152 A CB -0.945 18.131 19.000 0.128 0.000 0.787 152 A HN 0.703 nan 8.150 nan 0.000 0.467 153 H N -3.270 115.838 119.070 0.063 0.000 2.556 153 H HA 0.023 4.579 4.556 0.000 0.000 0.268 153 H C 0.575 176.069 175.328 0.276 0.000 0.996 153 H CA 0.624 56.715 56.048 0.072 0.000 1.157 153 H CB -0.614 29.111 29.762 -0.062 0.000 1.355 153 H HN 0.733 nan 8.280 nan 0.000 0.597 154 Y N 2.106 122.309 120.300 -0.162 0.000 2.636 154 Y HA 0.129 4.679 4.550 0.000 0.000 0.260 154 Y C 0.972 176.952 175.900 0.133 0.000 1.177 154 Y CA -1.115 56.956 58.100 -0.048 0.000 1.209 154 Y CB 0.595 39.020 38.460 -0.057 0.000 1.166 154 Y HN 0.077 nan 8.280 nan 0.000 0.531 155 R N 1.423 122.103 120.500 0.301 0.000 2.905 155 R HA -0.040 4.300 4.340 0.000 0.000 0.273 155 R C -0.462 176.058 176.300 0.367 0.000 1.033 155 R CA 0.307 56.576 56.100 0.281 0.000 1.182 155 R CB -0.166 30.216 30.300 0.137 0.000 1.097 155 R HN 0.339 nan 8.270 nan 0.000 0.504 156 W N 0.000 121.324 121.300 0.040 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.357 57.345 0.021 0.000 1.226 156 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535