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 2wh1_1_G 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 0.000 177.575 177.584 -0.015 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 3 R N -0.156 120.337 120.500 -0.013 0.000 2.127 3 R HA 0.104 4.444 4.340 -0.000 0.000 0.217 3 R C 1.998 178.288 176.300 -0.017 0.000 1.074 3 R CA 1.200 57.291 56.100 -0.014 0.000 0.991 3 R CB 0.072 30.366 30.300 -0.010 0.000 0.895 3 R HN 0.659 nan 8.270 nan 0.000 0.450 4 R N -0.149 120.342 120.500 -0.014 0.000 2.029 4 R HA 0.089 4.429 4.340 -0.000 0.000 0.210 4 R C 0.458 176.748 176.300 -0.017 0.000 1.272 4 R CA 0.425 56.516 56.100 -0.015 0.000 0.998 4 R CB -0.211 30.082 30.300 -0.012 0.000 0.823 4 R HN -0.121 nan 8.270 nan 0.000 0.481 5 R N 1.239 121.730 120.500 -0.015 0.000 2.531 5 R HA 0.129 4.469 4.340 -0.000 0.000 0.273 5 R C 0.486 176.774 176.300 -0.019 0.000 1.070 5 R CA 0.019 56.109 56.100 -0.016 0.000 1.112 5 R CB 0.485 30.777 30.300 -0.013 0.000 1.049 5 R HN 0.148 nan 8.270 nan 0.000 0.508 6 R N 2.360 122.847 120.500 -0.021 0.000 3.441 6 R HA 0.109 4.449 4.340 -0.000 0.000 0.225 6 R C -0.321 175.967 176.300 -0.020 0.000 1.756 6 R CA 0.687 56.772 56.100 -0.024 0.000 1.504 6 R CB -0.884 29.399 30.300 -0.027 0.000 1.183 6 R HN 0.787 nan 8.270 nan 0.000 0.567 7 A N 0.601 123.411 122.820 -0.017 0.000 6.458 7 A HA -0.267 4.053 4.320 -0.000 0.000 0.279 7 A C -0.502 177.074 177.584 -0.014 0.000 2.024 7 A CA 1.070 53.098 52.037 -0.014 0.000 0.770 7 A CB -0.376 18.615 19.000 -0.015 0.000 1.107 7 A HN 0.653 nan 8.150 nan 0.000 0.396 8 E N -1.411 118.782 120.200 -0.012 0.000 2.378 8 E HA 0.433 4.783 4.350 -0.000 0.000 0.282 8 E C -0.849 175.745 176.600 -0.010 0.000 0.910 8 E CA -0.614 55.779 56.400 -0.011 0.000 0.816 8 E CB 1.675 31.370 29.700 -0.009 0.000 1.359 8 E HN 0.876 nan 8.360 nan 0.000 0.397 9 V N 2.815 122.722 119.914 -0.011 0.000 2.839 9 V HA -0.193 3.927 4.120 -0.000 0.000 0.296 9 V C 0.820 176.910 176.094 -0.007 0.000 1.239 9 V CA 1.020 63.314 62.300 -0.010 0.000 1.349 9 V CB -0.255 31.562 31.823 -0.010 0.000 0.852 9 V HN 0.625 nan 8.190 nan 0.000 0.504 10 R N 3.726 124.222 120.500 -0.007 0.000 2.340 10 R HA 0.307 4.647 4.340 -0.000 0.000 0.300 10 R C -0.125 176.175 176.300 -0.001 0.000 1.069 10 R CA -0.573 55.525 56.100 -0.004 0.000 0.984 10 R CB 0.632 30.928 30.300 -0.006 0.000 1.003 10 R HN 0.753 nan 8.270 nan 0.000 0.459 11 Q N 3.957 123.759 119.800 0.003 0.000 2.256 11 Q HA 0.288 4.628 4.340 -0.000 0.000 0.254 11 Q C -0.903 175.104 176.000 0.012 0.000 0.916 11 Q CA -0.279 55.528 55.803 0.008 0.000 0.932 11 Q CB 1.241 29.984 28.738 0.008 0.000 1.207 11 Q HN 0.627 nan 8.270 nan 0.000 0.426 12 L N 1.783 123.016 121.223 0.018 0.000 2.488 12 L HA 0.417 4.757 4.340 -0.000 0.000 0.249 12 L C 0.304 177.192 176.870 0.031 0.000 1.151 12 L CA -0.646 54.209 54.840 0.024 0.000 0.806 12 L CB 0.828 42.906 42.059 0.031 0.000 1.261 12 L HN 0.593 nan 8.230 nan 0.000 0.484 13 Q N 0.595 120.418 119.800 0.037 0.000 2.312 13 Q HA 0.385 4.725 4.340 -0.000 0.000 0.263 13 Q C -2.412 173.625 176.000 0.062 0.000 0.995 13 Q CA -1.835 53.994 55.803 0.043 0.000 0.853 13 Q CB 2.052 30.813 28.738 0.038 0.000 1.300 13 Q HN 0.230 nan 8.270 nan 0.000 0.448 14 P HA -0.097 nan 4.420 nan 0.000 0.270 14 P C -1.130 176.236 177.300 0.110 0.000 1.216 14 P CA 0.133 63.284 63.100 0.085 0.000 0.788 14 P CB 0.439 32.181 31.700 0.070 0.000 0.883 15 D N 0.753 121.240 120.400 0.146 0.000 2.295 15 D HA 0.066 4.706 4.640 -0.000 0.000 0.248 15 D C 0.647 177.050 176.300 0.171 0.000 1.154 15 D CA -0.020 54.100 54.000 0.200 0.000 0.857 15 D CB 0.161 41.130 40.800 0.283 0.000 1.117 15 D HN 0.211 nan 8.370 nan 0.000 0.468 16 L N 3.338 124.666 121.223 0.175 0.000 2.821 16 L HA -0.020 4.320 4.340 -0.000 0.000 0.254 16 L C 0.805 177.719 176.870 0.073 0.000 1.151 16 L CA -0.039 54.873 54.840 0.121 0.000 0.937 16 L CB -0.292 41.845 42.059 0.130 0.000 1.141 16 L HN 0.363 nan 8.230 nan 0.000 0.425 17 V N -3.484 116.468 119.914 0.063 0.000 3.474 17 V HA -0.036 4.084 4.120 -0.000 0.000 0.195 17 V C 0.753 176.737 176.094 -0.184 0.000 1.431 17 V CA 0.043 62.269 62.300 -0.125 0.000 1.268 17 V CB 0.064 31.686 31.823 -0.336 0.000 1.195 17 V HN 0.091 nan 8.190 nan 0.000 0.542 18 Y N 1.403 121.671 120.300 -0.052 0.000 2.444 18 Y HA 0.574 5.124 4.550 -0.000 0.000 0.249 18 Y C 1.712 177.632 175.900 0.033 0.000 1.134 18 Y CA 0.101 58.194 58.100 -0.013 0.000 1.261 18 Y CB 0.345 38.813 38.460 0.013 0.000 1.143 18 Y HN 0.353 nan 8.280 nan 0.000 0.523 19 G N 1.960 110.872 108.800 0.186 0.000 2.370 19 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.293 19 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.293 19 G C -0.645 174.344 174.900 0.149 0.000 0.992 19 G CA 0.672 45.853 45.100 0.135 0.000 1.247 19 G HN 0.331 nan 8.290 nan 0.000 0.505 20 D N -0.428 120.080 120.400 0.180 0.000 2.896 20 D HA 0.389 5.029 4.640 -0.000 0.000 0.241 20 D C 1.599 177.989 176.300 0.149 0.000 1.188 20 D CA 0.009 54.108 54.000 0.164 0.000 0.879 20 D CB 2.032 42.953 40.800 0.201 0.000 1.553 20 D HN 0.432 nan 8.370 nan 0.000 0.515 21 V N 2.562 122.544 119.914 0.114 0.000 2.407 21 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 21 V C 2.238 178.398 176.094 0.110 0.000 1.055 21 V CA 0.975 63.331 62.300 0.094 0.000 1.049 21 V CB -0.752 31.110 31.823 0.065 0.000 0.662 21 V HN 0.511 nan 8.190 nan 0.000 0.455 22 L N 0.630 121.932 121.223 0.130 0.000 2.005 22 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 22 L C 2.529 179.562 176.870 0.271 0.000 1.072 22 L CA 2.099 57.035 54.840 0.160 0.000 0.744 22 L CB -0.691 41.447 42.059 0.131 0.000 0.895 22 L HN 0.154 nan 8.230 nan 0.000 0.433 23 V N 0.030 120.136 119.914 0.321 0.000 2.636 23 V HA -0.330 3.790 4.120 -0.000 0.000 0.258 23 V C 2.590 178.760 176.094 0.126 0.000 1.092 23 V CA 2.082 64.534 62.300 0.252 0.000 1.110 23 V CB -1.643 30.335 31.823 0.259 0.000 0.685 23 V HN 0.813 nan 8.190 nan 0.000 0.481 24 T N -2.048 112.590 114.554 0.140 0.000 2.866 24 T HA 0.052 4.402 4.350 -0.000 0.000 0.250 24 T C 2.038 176.760 174.700 0.038 0.000 1.033 24 T CA 0.997 63.145 62.100 0.080 0.000 1.145 24 T CB -0.413 68.507 68.868 0.086 0.000 0.866 24 T HN 0.417 nan 8.240 nan 0.000 0.434 25 A N 1.343 124.207 122.820 0.074 0.000 1.940 25 A HA -0.078 4.242 4.320 -0.000 0.000 0.221 25 A C 2.082 179.699 177.584 0.055 0.000 1.190 25 A CA 2.030 54.100 52.037 0.055 0.000 0.647 25 A CB -1.410 17.633 19.000 0.072 0.000 0.821 25 A HN 0.542 nan 8.150 nan 0.000 0.457 26 F N 0.609 120.523 119.950 -0.060 0.000 2.134 26 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 26 F C 1.987 177.642 175.800 -0.243 0.000 1.097 26 F CA 1.496 59.427 58.000 -0.115 0.000 1.264 26 F CB -0.259 38.712 39.000 -0.048 0.000 1.001 26 F HN 0.214 nan 8.300 nan 0.000 0.479 27 I N 0.216 120.574 120.570 -0.353 0.000 2.226 27 I HA -0.346 3.824 4.170 -0.000 0.000 0.245 27 I C 2.107 178.043 176.117 -0.302 0.000 1.100 27 I CA 1.199 62.251 61.300 -0.413 0.000 1.374 27 I CB -0.737 37.115 38.000 -0.247 0.000 1.057 27 I HN 0.184 nan 8.210 nan 0.000 0.413 28 N N 1.248 119.833 118.700 -0.193 0.000 2.094 28 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 28 N C 1.761 177.169 175.510 -0.170 0.000 1.023 28 N CA 1.226 54.191 53.050 -0.141 0.000 0.857 28 N CB -0.236 38.200 38.487 -0.085 0.000 1.013 28 N HN 0.338 nan 8.380 nan 0.000 0.426 29 K N 1.305 121.571 120.400 -0.223 0.000 2.063 29 K HA -0.028 4.292 4.320 -0.000 0.000 0.208 29 K C 1.963 178.413 176.600 -0.250 0.000 1.048 29 K CA 0.612 56.768 56.287 -0.219 0.000 0.928 29 K CB -0.587 31.763 32.500 -0.250 0.000 0.713 29 K HN 0.276 nan 8.250 nan 0.000 0.442 30 I N 0.619 120.966 120.570 -0.372 0.000 2.700 30 I HA -0.076 4.094 4.170 -0.000 0.000 0.261 30 I C 1.422 177.424 176.117 -0.192 0.000 1.219 30 I CA 0.295 61.409 61.300 -0.311 0.000 1.463 30 I CB -1.308 36.460 38.000 -0.388 0.000 1.092 30 I HN 0.170 nan 8.210 nan 0.000 0.452 31 M N 2.372 121.870 119.600 -0.170 0.000 2.228 31 M HA 0.193 4.673 4.480 -0.000 0.000 0.351 31 M C -0.237 176.012 176.300 -0.085 0.000 1.233 31 M CA 0.452 55.683 55.300 -0.115 0.000 1.129 31 M CB 0.542 33.080 32.600 -0.103 0.000 1.604 31 M HN 0.045 nan 8.290 nan 0.000 0.457 32 R N 4.048 124.508 120.500 -0.067 0.000 2.483 32 R HA 0.247 4.587 4.340 -0.000 0.000 0.303 32 R C -1.038 175.239 176.300 -0.039 0.000 0.987 32 R CA -0.661 55.409 56.100 -0.050 0.000 0.881 32 R CB 1.100 31.373 30.300 -0.045 0.000 1.177 32 R HN 0.874 nan 8.270 nan 0.000 0.451 33 D N 1.779 122.160 120.400 -0.033 0.000 2.907 33 D HA -0.173 4.467 4.640 -0.000 0.000 0.226 33 D C 0.852 177.136 176.300 -0.027 0.000 1.141 33 D CA 1.615 55.599 54.000 -0.026 0.000 0.779 33 D CB -0.918 39.868 40.800 -0.022 0.000 1.095 33 D HN 1.107 nan 8.370 nan 0.000 0.430 34 G N 0.126 108.906 108.800 -0.032 0.000 2.189 34 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.267 34 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.267 34 G C 0.418 175.298 174.900 -0.033 0.000 0.975 34 G CA 0.701 45.782 45.100 -0.031 0.000 0.644 34 G HN 0.467 nan 8.290 nan 0.000 0.537 35 K N 0.690 121.068 120.400 -0.036 0.000 2.408 35 K HA 0.199 4.519 4.320 -0.000 0.000 0.231 35 K C 1.647 178.219 176.600 -0.047 0.000 1.261 35 K CA 0.304 56.569 56.287 -0.036 0.000 1.193 35 K CB 0.265 32.745 32.500 -0.034 0.000 1.431 35 K HN 0.405 nan 8.250 nan 0.000 0.243 36 K N 1.232 121.605 120.400 -0.045 0.000 2.148 36 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 36 K C 1.646 178.214 176.600 -0.054 0.000 1.050 36 K CA 1.365 57.619 56.287 -0.054 0.000 0.942 36 K CB 0.098 32.575 32.500 -0.039 0.000 0.724 36 K HN 0.227 nan 8.250 nan 0.000 0.446 37 N N 0.708 119.386 118.700 -0.037 0.000 2.149 37 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 37 N C 1.593 177.078 175.510 -0.042 0.000 1.019 37 N CA 0.985 54.017 53.050 -0.030 0.000 0.857 37 N CB -0.094 38.384 38.487 -0.016 0.000 0.997 37 N HN 0.162 nan 8.380 nan 0.000 0.426 38 L N 0.153 121.349 121.223 -0.045 0.000 2.095 38 L HA 0.275 4.615 4.340 -0.000 0.000 0.204 38 L C 2.059 178.885 176.870 -0.072 0.000 1.080 38 L CA 1.616 56.427 54.840 -0.049 0.000 0.759 38 L CB -1.260 40.775 42.059 -0.040 0.000 0.914 38 L HN 0.167 nan 8.230 nan 0.000 0.439 39 A N 0.017 122.783 122.820 -0.089 0.000 1.865 39 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 39 A C 2.485 179.979 177.584 -0.151 0.000 1.191 39 A CA 2.295 54.257 52.037 -0.124 0.000 0.623 39 A CB -1.343 17.573 19.000 -0.139 0.000 0.826 39 A HN 0.582 nan 8.150 nan 0.000 0.444 40 A N -0.330 122.393 122.820 -0.163 0.000 1.859 40 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 40 A C 2.201 179.568 177.584 -0.362 0.000 1.198 40 A CA 1.904 53.777 52.037 -0.273 0.000 0.629 40 A CB -0.633 18.249 19.000 -0.196 0.000 0.830 40 A HN 0.575 nan 8.150 nan 0.000 0.446 41 R N -0.574 119.815 120.500 -0.185 0.000 2.171 41 R HA -0.224 4.116 4.340 -0.000 0.000 0.232 41 R C 2.063 178.315 176.300 -0.080 0.000 1.116 41 R CA 2.147 58.187 56.100 -0.100 0.000 0.901 41 R CB -0.901 29.377 30.300 -0.037 0.000 0.850 41 R HN 0.619 nan 8.270 nan 0.000 0.431 42 I N 0.029 120.570 120.570 -0.049 0.000 2.141 42 I HA -0.413 3.757 4.170 -0.000 0.000 0.243 42 I C 2.386 178.545 176.117 0.069 0.000 1.035 42 I CA 1.691 62.990 61.300 -0.001 0.000 1.302 42 I CB -0.592 37.396 38.000 -0.020 0.000 1.006 42 I HN 0.180 nan 8.210 nan 0.000 0.413 43 F N 1.548 121.397 119.950 -0.169 0.000 2.027 43 F HA -0.315 4.212 4.527 0.000 0.000 0.297 43 F C 2.567 178.390 175.800 0.039 0.000 1.129 43 F CA 1.658 59.590 58.000 -0.113 0.000 1.195 43 F CB -1.271 37.577 39.000 -0.254 0.000 0.960 43 F HN 0.075 nan 8.300 nan 0.000 0.485 44 Y N 0.132 120.352 120.300 -0.133 0.000 2.181 44 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 44 Y C 2.424 178.260 175.900 -0.106 0.000 1.146 44 Y CA 0.369 58.330 58.100 -0.232 0.000 1.164 44 Y CB -0.652 37.752 38.460 -0.094 0.000 0.982 44 Y HN 0.066 nan 8.280 nan 0.000 0.515 45 D N 0.407 120.873 120.400 0.110 0.000 2.239 45 D HA -0.208 4.432 4.640 -0.000 0.000 0.202 45 D C 1.984 178.315 176.300 0.051 0.000 0.993 45 D CA 1.376 55.416 54.000 0.066 0.000 0.874 45 D CB -0.281 40.545 40.800 0.043 0.000 0.922 45 D HN 0.433 nan 8.370 nan 0.000 0.464 46 A N 0.017 122.871 122.820 0.056 0.000 1.887 46 A HA -0.057 4.263 4.320 -0.000 0.000 0.212 46 A C 2.388 179.989 177.584 0.028 0.000 1.198 46 A CA 0.702 52.776 52.037 0.063 0.000 0.628 46 A CB -0.672 18.409 19.000 0.134 0.000 0.847 46 A HN 0.358 nan 8.150 nan 0.000 0.449 47 C N 0.067 119.329 119.300 -0.063 0.000 2.397 47 C HA -0.119 4.341 4.460 -0.000 0.000 0.286 47 C C 2.557 177.532 174.990 -0.025 0.000 1.308 47 C CA 1.456 60.401 59.018 -0.121 0.000 1.805 47 C CB -1.254 26.306 27.740 -0.300 0.000 1.952 47 C HN 0.684 nan 8.230 nan 0.000 0.518 48 K N 0.715 121.116 120.400 0.002 0.000 2.031 48 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 48 K C 1.951 178.571 176.600 0.034 0.000 1.049 48 K CA 1.061 57.359 56.287 0.019 0.000 0.939 48 K CB -0.100 32.415 32.500 0.025 0.000 0.717 48 K HN 0.265 nan 8.250 nan 0.000 0.438 49 I N 2.012 122.610 120.570 0.048 0.000 2.248 49 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 49 I C 2.306 178.469 176.117 0.078 0.000 1.107 49 I CA 1.140 62.484 61.300 0.074 0.000 1.373 49 I CB -0.904 37.155 38.000 0.098 0.000 1.055 49 I HN 0.277 nan 8.210 nan 0.000 0.418 50 I N 0.668 121.279 120.570 0.068 0.000 2.091 50 I HA -0.309 3.861 4.170 -0.000 0.000 0.239 50 I C 2.673 178.819 176.117 0.048 0.000 1.061 50 I CA 1.617 62.955 61.300 0.064 0.000 1.317 50 I CB -0.948 37.084 38.000 0.052 0.000 1.031 50 I HN 0.337 nan 8.210 nan 0.000 0.401 51 Q N 0.501 120.323 119.800 0.037 0.000 2.014 51 Q HA -0.230 4.110 4.340 -0.000 0.000 0.207 51 Q C 2.000 178.017 176.000 0.029 0.000 0.993 51 Q CA 1.417 57.238 55.803 0.029 0.000 0.850 51 Q CB -0.617 28.134 28.738 0.022 0.000 0.916 51 Q HN 0.501 nan 8.270 nan 0.000 0.417 52 E N 0.993 121.214 120.200 0.034 0.000 2.045 52 E HA -0.212 4.138 4.350 -0.000 0.000 0.212 52 E C 1.880 178.500 176.600 0.033 0.000 1.039 52 E CA 1.502 57.923 56.400 0.035 0.000 0.860 52 E CB -0.232 29.495 29.700 0.046 0.000 0.776 52 E HN 0.380 nan 8.360 nan 0.000 0.467 53 K N -0.436 119.988 120.400 0.041 0.000 2.365 53 K HA 0.022 4.342 4.320 -0.000 0.000 0.197 53 K C 0.971 177.582 176.600 0.019 0.000 1.042 53 K CA 0.459 56.762 56.287 0.027 0.000 0.987 53 K CB 0.357 32.871 32.500 0.024 0.000 0.779 53 K HN 0.003 nan 8.250 nan 0.000 0.484 54 T N -2.197 112.373 114.554 0.026 0.000 2.916 54 T HA 0.344 4.694 4.350 -0.000 0.000 0.305 54 T C 0.674 175.387 174.700 0.022 0.000 1.119 54 T CA -0.613 61.500 62.100 0.021 0.000 1.008 54 T CB 1.786 70.669 68.868 0.024 0.000 1.129 54 T HN 0.120 nan 8.240 nan 0.000 0.480 55 G N 2.156 110.967 108.800 0.018 0.000 2.559 55 G HA2 0.020 3.980 3.960 -0.000 0.000 0.216 55 G HA3 0.020 3.980 3.960 -0.000 0.000 0.216 55 G C 0.665 175.578 174.900 0.022 0.000 1.126 55 G CA 0.274 45.385 45.100 0.017 0.000 0.778 55 G HN 0.687 nan 8.290 nan 0.000 0.543 56 Q N 1.039 120.854 119.800 0.026 0.000 2.624 56 Q HA 0.060 4.400 4.340 -0.000 0.000 0.256 56 Q C 0.074 176.096 176.000 0.037 0.000 1.119 56 Q CA 0.533 56.355 55.803 0.031 0.000 0.995 56 Q CB 0.257 29.016 28.738 0.036 0.000 1.318 56 Q HN 0.548 nan 8.270 nan 0.000 0.534 57 E N 0.486 120.712 120.200 0.044 0.000 2.141 57 E HA 0.270 4.620 4.350 -0.000 0.000 0.259 57 E C -2.391 174.251 176.600 0.069 0.000 0.883 57 E CA -2.100 54.335 56.400 0.057 0.000 0.744 57 E CB 1.137 30.873 29.700 0.060 0.000 1.150 57 E HN 0.120 nan 8.360 nan 0.000 0.420 58 P HA -0.309 nan 4.420 nan 0.000 0.216 58 P C 1.540 178.853 177.300 0.022 0.000 1.062 58 P CA 1.303 64.415 63.100 0.020 0.000 0.995 58 P CB 0.078 31.758 31.700 -0.033 0.000 0.762 59 L N -1.221 119.994 121.223 -0.014 0.000 2.137 59 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 59 L C 2.055 178.996 176.870 0.119 0.000 1.085 59 L CA 2.084 56.931 54.840 0.011 0.000 0.760 59 L CB -0.965 41.174 42.059 0.132 0.000 0.893 59 L HN -0.153 nan 8.230 nan 0.000 0.434 60 K N -1.732 118.726 120.400 0.097 0.000 2.262 60 K HA 0.063 4.383 4.320 -0.000 0.000 0.200 60 K C 1.778 178.412 176.600 0.056 0.000 1.049 60 K CA 0.961 57.291 56.287 0.070 0.000 0.979 60 K CB -0.040 32.494 32.500 0.057 0.000 0.773 60 K HN 0.224 nan 8.250 nan 0.000 0.474 61 V N 0.549 120.508 119.914 0.076 0.000 2.283 61 V HA -0.147 3.973 4.120 -0.000 0.000 0.243 61 V C 1.878 178.019 176.094 0.078 0.000 1.039 61 V CA 1.637 63.979 62.300 0.069 0.000 1.016 61 V CB -0.603 31.270 31.823 0.082 0.000 0.650 61 V HN 0.301 nan 8.190 nan 0.000 0.449 62 F N 1.505 121.429 119.950 -0.043 0.000 2.373 62 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 62 F C 2.104 177.842 175.800 -0.103 0.000 1.080 62 F CA 1.812 59.759 58.000 -0.088 0.000 1.417 62 F CB -0.139 38.828 39.000 -0.056 0.000 1.070 62 F HN 0.059 nan 8.300 nan 0.000 0.546 63 K N 0.336 120.658 120.400 -0.131 0.000 2.128 63 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 63 K C 2.178 178.679 176.600 -0.166 0.000 1.050 63 K CA 1.308 57.480 56.287 -0.193 0.000 0.966 63 K CB -0.454 32.014 32.500 -0.054 0.000 0.759 63 K HN 0.411 nan 8.250 nan 0.000 0.454 64 Q N -0.448 119.296 119.800 -0.094 0.000 2.123 64 Q HA -0.007 4.333 4.340 -0.000 0.000 0.199 64 Q C 1.777 177.726 176.000 -0.084 0.000 0.966 64 Q CA 1.286 57.049 55.803 -0.067 0.000 0.845 64 Q CB -0.173 28.549 28.738 -0.027 0.000 0.907 64 Q HN 0.342 nan 8.270 nan 0.000 0.439 65 A N 0.200 122.961 122.820 -0.100 0.000 1.834 65 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 65 A C 2.203 179.705 177.584 -0.136 0.000 1.203 65 A CA 1.836 53.819 52.037 -0.091 0.000 0.621 65 A CB -1.278 17.673 19.000 -0.082 0.000 0.841 65 A HN 0.297 nan 8.150 nan 0.000 0.446 66 V N 0.267 120.013 119.914 -0.279 0.000 2.357 66 V HA -0.338 3.782 4.120 -0.000 0.000 0.257 66 V C 2.645 178.644 176.094 -0.158 0.000 1.082 66 V CA 2.757 64.883 62.300 -0.290 0.000 1.078 66 V CB -0.858 30.667 31.823 -0.496 0.000 0.663 66 V HN 0.752 nan 8.190 nan 0.000 0.455 67 E N 0.564 120.683 120.200 -0.135 0.000 2.106 67 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 67 E C 1.602 178.182 176.600 -0.033 0.000 0.984 67 E CA 1.040 57.394 56.400 -0.076 0.000 0.806 67 E CB -0.260 29.400 29.700 -0.066 0.000 0.750 67 E HN 0.604 nan 8.360 nan 0.000 0.458 68 N N -0.291 118.394 118.700 -0.025 0.000 2.362 68 N HA 0.016 4.756 4.740 -0.000 0.000 0.211 68 N C 0.049 175.584 175.510 0.041 0.000 1.170 68 N CA 0.192 53.246 53.050 0.007 0.000 0.828 68 N CB 1.125 39.614 38.487 0.004 0.000 1.034 68 N HN 0.065 nan 8.380 nan 0.000 0.475 69 V N -0.604 119.344 119.914 0.057 0.000 3.408 69 V HA 0.081 4.201 4.120 -0.000 0.000 0.263 69 V C 0.585 176.795 176.094 0.192 0.000 1.503 69 V CA -0.032 62.359 62.300 0.152 0.000 1.046 69 V CB 0.684 32.605 31.823 0.164 0.000 0.851 69 V HN 0.045 nan 8.190 nan 0.000 0.435 70 K N 3.828 124.272 120.400 0.072 0.000 2.436 70 K HA 0.142 4.462 4.320 -0.000 0.000 0.282 70 K C -2.391 174.270 176.600 0.102 0.000 1.044 70 K CA -0.926 55.385 56.287 0.041 0.000 1.028 70 K CB 0.394 32.885 32.500 -0.014 0.000 0.919 70 K HN 0.253 nan 8.250 nan 0.000 0.474 71 P HA 0.123 nan 4.420 nan 0.000 0.287 71 P C -0.069 177.289 177.300 0.097 0.000 1.294 71 P CA -0.289 62.918 63.100 0.177 0.000 0.776 71 P CB 1.526 33.415 31.700 0.314 0.000 0.889 72 R N 3.737 124.282 120.500 0.074 0.000 2.112 72 R HA -0.068 4.272 4.340 -0.000 0.000 0.242 72 R C 0.935 177.267 176.300 0.055 0.000 1.137 72 R CA 2.040 58.170 56.100 0.051 0.000 0.944 72 R CB -0.317 30.008 30.300 0.042 0.000 0.857 72 R HN 0.538 nan 8.270 nan 0.000 0.435 73 M N -1.602 118.038 119.600 0.068 0.000 2.664 73 M HA 0.340 4.820 4.480 -0.000 0.000 0.279 73 M C -1.278 175.076 176.300 0.090 0.000 1.275 73 M CA -0.895 54.447 55.300 0.070 0.000 0.829 73 M CB 2.965 35.601 32.600 0.060 0.000 1.727 73 M HN 0.071 nan 8.290 nan 0.000 0.459 74 E N -0.300 119.954 120.200 0.091 0.000 2.445 74 E HA 0.660 5.010 4.350 -0.000 0.000 0.279 74 E C -1.520 175.135 176.600 0.092 0.000 1.018 74 E CA -1.208 55.254 56.400 0.102 0.000 0.816 74 E CB 2.013 31.789 29.700 0.127 0.000 1.356 74 E HN 0.496 nan 8.360 nan 0.000 0.462 75 V N -0.394 119.574 119.914 0.089 0.000 2.328 75 V HA 0.595 4.715 4.120 -0.000 0.000 0.278 75 V C -0.238 175.905 176.094 0.083 0.000 1.021 75 V CA -0.859 61.491 62.300 0.084 0.000 0.838 75 V CB 0.540 32.406 31.823 0.073 0.000 0.999 75 V HN 0.590 nan 8.190 nan 0.000 0.447 76 R N 2.828 123.383 120.500 0.092 0.000 2.486 76 R HA 0.569 4.909 4.340 -0.000 0.000 0.286 76 R C 0.803 177.143 176.300 0.066 0.000 0.999 76 R CA -0.327 55.827 56.100 0.090 0.000 0.993 76 R CB 1.802 32.175 30.300 0.121 0.000 1.084 76 R HN 0.874 nan 8.270 nan 0.000 0.487 77 S N 0.623 116.350 115.700 0.046 0.000 2.695 77 S HA 0.102 4.572 4.470 -0.000 0.000 0.250 77 S C 0.032 174.610 174.600 -0.037 0.000 1.355 77 S CA 0.478 58.682 58.200 0.005 0.000 0.965 77 S CB 0.443 63.643 63.200 -0.001 0.000 0.987 77 S HN 0.577 nan 8.310 nan 0.000 0.576 78 R N -0.567 119.865 120.500 -0.113 0.000 3.231 78 R HA 0.356 4.696 4.340 -0.000 0.000 0.279 78 R C -2.336 173.776 176.300 -0.315 0.000 0.990 78 R CA -0.479 55.462 56.100 -0.266 0.000 0.879 78 R CB 0.361 30.497 30.300 -0.272 0.000 1.289 78 R HN 0.539 nan 8.270 nan 0.000 0.529 79 R N 2.731 122.959 120.500 -0.453 0.000 2.388 79 R HA 0.404 4.744 4.340 -0.000 0.000 0.314 79 R C -0.281 175.732 176.300 -0.478 0.000 0.959 79 R CA -0.434 55.425 56.100 -0.402 0.000 0.851 79 R CB 1.697 31.814 30.300 -0.305 0.000 1.168 79 R HN 0.519 nan 8.270 nan 0.000 0.472 80 V N 0.805 120.414 119.914 -0.510 0.000 3.354 80 V HA 0.244 4.364 4.120 -0.000 0.000 0.258 80 V C 0.867 176.737 176.094 -0.373 0.000 1.159 80 V CA 0.759 62.743 62.300 -0.526 0.000 1.125 80 V CB 0.253 31.678 31.823 -0.663 0.000 0.774 80 V HN 0.937 nan 8.190 nan 0.000 0.464 81 G N -0.586 108.021 108.800 -0.322 0.000 2.421 81 G HA2 0.435 4.395 3.960 -0.000 0.000 0.360 81 G HA3 0.435 4.395 3.960 -0.000 0.000 0.360 81 G C 0.531 175.314 174.900 -0.195 0.000 1.219 81 G CA -0.386 44.587 45.100 -0.213 0.000 1.257 81 G HN 1.126 nan 8.290 nan 0.000 0.609 82 G N -0.684 108.014 108.800 -0.171 0.000 2.189 82 G HA2 0.201 4.161 3.960 -0.000 0.000 0.267 82 G HA3 0.201 4.161 3.960 -0.000 0.000 0.267 82 G C 0.812 175.606 174.900 -0.176 0.000 0.975 82 G CA 1.438 46.458 45.100 -0.135 0.000 0.644 82 G HN 2.452 nan 8.290 nan 0.000 0.537 83 A N -0.191 122.445 122.820 -0.306 0.000 2.331 83 A HA 0.732 5.052 4.320 -0.000 0.000 0.320 83 A C 0.065 177.343 177.584 -0.510 0.000 1.138 83 A CA -0.599 51.141 52.037 -0.495 0.000 0.790 83 A CB 0.819 19.230 19.000 -0.981 0.000 1.206 83 A HN 0.210 nan 8.150 nan 0.000 0.470 84 N N 2.311 120.823 118.700 -0.312 0.000 2.908 84 N HA 0.152 4.892 4.740 -0.000 0.000 0.316 84 N C -1.214 174.257 175.510 -0.065 0.000 1.619 84 N CA 0.121 53.057 53.050 -0.191 0.000 1.045 84 N CB 0.223 38.650 38.487 -0.101 0.000 1.357 84 N HN 0.720 nan 8.380 nan 0.000 0.501 85 Y N 1.068 121.232 120.300 -0.226 0.000 2.605 85 Y HA -0.008 4.542 4.550 0.000 0.000 0.336 85 Y C 1.155 176.903 175.900 -0.254 0.000 1.111 85 Y CA -0.539 57.327 58.100 -0.392 0.000 1.422 85 Y CB 0.497 38.646 38.460 -0.518 0.000 1.193 85 Y HN -0.000 nan 8.280 nan 0.000 0.526 86 Q N 3.724 123.492 119.800 -0.053 0.000 2.325 86 Q HA 0.139 4.479 4.340 -0.000 0.000 0.256 86 Q C -0.479 175.553 176.000 0.054 0.000 1.142 86 Q CA -0.353 55.454 55.803 0.007 0.000 0.902 86 Q CB 0.448 29.198 28.738 0.019 0.000 1.350 86 Q HN 0.443 nan 8.270 nan 0.000 0.449 87 V N 4.515 124.471 119.914 0.071 0.000 2.686 87 V HA 0.322 4.442 4.120 -0.000 0.000 0.295 87 V C -2.099 174.057 176.094 0.103 0.000 1.057 87 V CA -1.997 60.366 62.300 0.105 0.000 1.012 87 V CB 1.005 32.895 31.823 0.112 0.000 1.006 87 V HN 0.612 nan 8.190 nan 0.000 0.477 88 P HA 0.658 nan 4.420 nan 0.000 0.282 88 P C -0.796 176.564 177.300 0.100 0.000 1.259 88 P CA -0.684 62.471 63.100 0.092 0.000 0.826 88 P CB 0.883 32.629 31.700 0.077 0.000 1.064 89 M N -2.313 117.342 119.600 0.091 0.000 2.724 89 M HA 0.397 4.877 4.480 -0.000 0.000 0.280 89 M C -1.287 175.058 176.300 0.075 0.000 1.090 89 M CA -0.858 54.497 55.300 0.091 0.000 0.838 89 M CB 1.534 34.203 32.600 0.115 0.000 1.729 89 M HN 0.109 nan 8.290 nan 0.000 0.530 90 E N 1.156 121.394 120.200 0.063 0.000 2.422 90 E HA 0.377 4.727 4.350 -0.000 0.000 0.260 90 E C -0.723 175.905 176.600 0.047 0.000 1.108 90 E CA -0.475 55.954 56.400 0.050 0.000 0.943 90 E CB 1.233 30.956 29.700 0.039 0.000 0.961 90 E HN 0.434 nan 8.360 nan 0.000 0.443 91 V N 2.294 122.231 119.914 0.038 0.000 2.311 91 V HA 0.057 4.177 4.120 -0.000 0.000 0.275 91 V C 0.310 176.408 176.094 0.008 0.000 1.022 91 V CA -0.670 61.647 62.300 0.027 0.000 0.830 91 V CB 1.058 32.899 31.823 0.029 0.000 1.012 91 V HN 0.662 nan 8.190 nan 0.000 0.452 92 S N 8.176 123.878 115.700 0.004 0.000 2.810 92 S HA 0.008 4.478 4.470 -0.000 0.000 0.329 92 S C -0.258 174.331 174.600 -0.019 0.000 1.231 92 S CA -0.335 57.860 58.200 -0.007 0.000 1.042 92 S CB 0.638 63.831 63.200 -0.011 0.000 0.756 92 S HN 0.727 nan 8.310 nan 0.000 0.504 93 P HA -0.222 nan 4.420 nan 0.000 0.218 93 P C 1.113 178.391 177.300 -0.036 0.000 1.154 93 P CA 1.551 64.635 63.100 -0.026 0.000 0.872 93 P CB 0.017 31.706 31.700 -0.019 0.000 0.790 94 R N -0.439 120.042 120.500 -0.032 0.000 2.096 94 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 94 R C 2.818 179.087 176.300 -0.051 0.000 1.127 94 R CA 1.416 57.494 56.100 -0.036 0.000 0.968 94 R CB -0.561 29.723 30.300 -0.028 0.000 0.861 94 R HN 0.198 nan 8.270 nan 0.000 0.440 95 R N 0.966 121.435 120.500 -0.052 0.000 2.062 95 R HA -0.119 4.221 4.340 -0.000 0.000 0.226 95 R C 2.269 178.502 176.300 -0.111 0.000 1.125 95 R CA 1.335 57.392 56.100 -0.072 0.000 0.966 95 R CB -0.079 30.191 30.300 -0.049 0.000 0.861 95 R HN 0.179 nan 8.270 nan 0.000 0.433 96 Q N 0.655 120.402 119.800 -0.089 0.000 2.103 96 Q HA -0.337 4.003 4.340 -0.000 0.000 0.213 96 Q C 2.140 178.047 176.000 -0.156 0.000 1.008 96 Q CA 2.617 58.357 55.803 -0.106 0.000 0.879 96 Q CB -0.118 28.585 28.738 -0.058 0.000 0.946 96 Q HN 0.472 nan 8.270 nan 0.000 0.413 97 Q N -0.839 118.888 119.800 -0.121 0.000 2.119 97 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 97 Q C 2.039 177.947 176.000 -0.153 0.000 0.972 97 Q CA 1.580 57.309 55.803 -0.125 0.000 0.847 97 Q CB 0.050 28.738 28.738 -0.084 0.000 0.903 97 Q HN 0.366 nan 8.270 nan 0.000 0.433 98 S N 1.025 116.632 115.700 -0.156 0.000 2.354 98 S HA -0.197 4.273 4.470 -0.000 0.000 0.219 98 S C 1.931 176.354 174.600 -0.295 0.000 1.035 98 S CA 1.452 59.551 58.200 -0.168 0.000 1.037 98 S CB -0.536 62.580 63.200 -0.139 0.000 0.956 98 S HN 0.345 nan 8.310 nan 0.000 0.428 99 L N 1.538 122.488 121.223 -0.456 0.000 1.963 99 L HA -0.265 4.075 4.340 -0.000 0.000 0.220 99 L C 2.862 179.120 176.870 -1.021 0.000 1.076 99 L CA 1.466 55.729 54.840 -0.962 0.000 0.772 99 L CB -1.085 40.259 42.059 -1.191 0.000 0.892 99 L HN 0.360 nan 8.230 nan 0.000 0.435 100 A N 0.376 122.811 122.820 -0.642 0.000 1.873 100 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 100 A C 2.245 179.758 177.584 -0.118 0.000 1.269 100 A CA 2.487 54.360 52.037 -0.273 0.000 0.671 100 A CB -1.217 17.684 19.000 -0.166 0.000 0.842 100 A HN 0.403 nan 8.150 nan 0.000 0.460 101 L N -1.512 119.659 121.223 -0.087 0.000 1.990 101 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 101 L C 2.855 179.799 176.870 0.123 0.000 1.072 101 L CA 2.137 57.040 54.840 0.105 0.000 0.755 101 L CB -0.636 41.500 42.059 0.129 0.000 0.889 101 L HN 0.519 nan 8.230 nan 0.000 0.432 102 R N -0.347 120.124 120.500 -0.048 0.000 2.113 102 R HA -0.238 4.102 4.340 -0.000 0.000 0.231 102 R C 2.296 178.672 176.300 0.126 0.000 1.129 102 R CA 2.396 58.477 56.100 -0.030 0.000 0.915 102 R CB -0.412 29.797 30.300 -0.151 0.000 0.837 102 R HN 0.314 nan 8.270 nan 0.000 0.430 103 W N 0.795 122.127 121.300 0.054 0.000 2.290 103 W HA -0.257 4.403 4.660 -0.000 0.000 0.311 103 W C 2.090 178.653 176.519 0.074 0.000 1.238 103 W CA 0.554 57.929 57.345 0.050 0.000 1.255 103 W CB -1.111 28.371 29.460 0.037 0.000 1.145 103 W HN 0.250 nan 8.180 nan 0.000 0.506 104 L N -0.272 121.152 121.223 0.334 0.000 1.956 104 L HA -0.238 4.102 4.340 -0.000 0.000 0.216 104 L C 2.342 179.373 176.870 0.269 0.000 1.073 104 L CA 1.823 56.844 54.840 0.301 0.000 0.762 104 L CB -1.813 40.471 42.059 0.374 0.000 0.889 104 L HN -0.113 nan 8.230 nan 0.000 0.433 105 V N -0.100 119.955 119.914 0.235 0.000 2.233 105 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 105 V C 2.625 178.770 176.094 0.085 0.000 1.050 105 V CA 1.777 64.130 62.300 0.089 0.000 1.010 105 V CB -0.790 30.995 31.823 -0.063 0.000 0.637 105 V HN 0.529 nan 8.190 nan 0.000 0.444 106 Q N 0.312 120.176 119.800 0.106 0.000 2.029 106 Q HA -0.308 4.032 4.340 -0.000 0.000 0.209 106 Q C 2.436 178.490 176.000 0.090 0.000 0.999 106 Q CA 2.185 58.047 55.803 0.098 0.000 0.857 106 Q CB -0.670 28.157 28.738 0.147 0.000 0.926 106 Q HN 0.660 nan 8.270 nan 0.000 0.415 107 A N 1.403 124.294 122.820 0.117 0.000 1.883 107 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 107 A C 2.442 180.077 177.584 0.086 0.000 1.186 107 A CA 1.871 53.962 52.037 0.090 0.000 0.624 107 A CB -1.042 18.020 19.000 0.103 0.000 0.822 107 A HN 0.458 nan 8.150 nan 0.000 0.444 108 A N 0.231 123.116 122.820 0.109 0.000 1.997 108 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 108 A C 1.821 179.441 177.584 0.061 0.000 1.172 108 A CA 1.937 54.035 52.037 0.101 0.000 0.645 108 A CB -0.638 18.438 19.000 0.126 0.000 0.813 108 A HN 0.648 nan 8.150 nan 0.000 0.454 109 N N -0.737 117.992 118.700 0.048 0.000 2.424 109 N HA -0.035 4.705 4.740 -0.000 0.000 0.178 109 N C 1.052 176.579 175.510 0.028 0.000 1.060 109 N CA 0.429 53.496 53.050 0.028 0.000 0.901 109 N CB -0.091 38.407 38.487 0.017 0.000 0.979 109 N HN 0.658 nan 8.380 nan 0.000 0.451 110 Q N 0.494 120.316 119.800 0.036 0.000 2.387 110 Q HA 0.117 4.457 4.340 -0.000 0.000 0.211 110 Q C 0.062 176.082 176.000 0.032 0.000 0.952 110 Q CA 0.271 56.091 55.803 0.029 0.000 0.957 110 Q CB 0.269 29.023 28.738 0.027 0.000 1.002 110 Q HN 0.178 nan 8.270 nan 0.000 0.502 111 R N 1.007 121.529 120.500 0.037 0.000 2.536 111 R HA 0.175 4.515 4.340 -0.000 0.000 0.279 111 R C -1.734 174.587 176.300 0.035 0.000 1.001 111 R CA -1.724 54.403 56.100 0.044 0.000 1.027 111 R CB 0.771 31.106 30.300 0.058 0.000 1.096 111 R HN -0.052 nan 8.270 nan 0.000 0.502 112 P HA 0.018 nan 4.420 nan 0.000 0.257 112 P C -0.880 176.440 177.300 0.033 0.000 1.325 112 P CA 0.268 63.388 63.100 0.033 0.000 0.850 112 P CB 0.406 32.127 31.700 0.034 0.000 1.324 113 E N 0.743 120.963 120.200 0.033 0.000 2.383 113 E HA 0.085 4.435 4.350 -0.000 0.000 0.264 113 E C 1.194 177.795 176.600 0.002 0.000 1.050 113 E CA -0.356 56.056 56.400 0.020 0.000 0.896 113 E CB 1.010 30.697 29.700 -0.022 0.000 0.982 113 E HN 0.036 nan 8.360 nan 0.000 0.424 114 R N 2.141 122.643 120.500 0.003 0.000 2.089 114 R HA -0.012 4.328 4.340 -0.000 0.000 0.222 114 R C 1.127 177.421 176.300 -0.011 0.000 1.151 114 R CA 0.988 57.088 56.100 0.000 0.000 0.908 114 R CB -0.881 29.422 30.300 0.006 0.000 0.813 114 R HN 0.489 nan 8.270 nan 0.000 0.440 115 R N -0.112 120.378 120.500 -0.017 0.000 2.980 115 R HA 0.072 4.412 4.340 -0.000 0.000 0.285 115 R C 1.507 177.786 176.300 -0.035 0.000 1.072 115 R CA 0.428 56.514 56.100 -0.023 0.000 1.203 115 R CB 0.039 30.324 30.300 -0.025 0.000 1.163 115 R HN 0.362 nan 8.270 nan 0.000 0.545 116 A N 0.341 123.142 122.820 -0.031 0.000 1.938 116 A HA 0.165 4.485 4.320 -0.000 0.000 0.207 116 A C 2.126 179.690 177.584 -0.034 0.000 1.292 116 A CA 0.716 52.735 52.037 -0.030 0.000 0.700 116 A CB -0.906 18.080 19.000 -0.023 0.000 0.947 116 A HN 0.721 nan 8.150 nan 0.000 0.476 117 A N 0.598 123.406 122.820 -0.019 0.000 1.909 117 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 117 A C 2.326 179.880 177.584 -0.050 0.000 1.223 117 A CA 3.481 55.518 52.037 -0.001 0.000 0.658 117 A CB -1.784 17.221 19.000 0.008 0.000 0.831 117 A HN 1.199 nan 8.150 nan 0.000 0.462 118 V N -1.655 118.178 119.914 -0.135 0.000 2.250 118 V HA -0.380 3.740 4.120 -0.000 0.000 0.250 118 V C 2.336 178.131 176.094 -0.499 0.000 1.060 118 V CA 2.431 64.495 62.300 -0.393 0.000 1.030 118 V CB -1.301 30.279 31.823 -0.404 0.000 0.643 118 V HN 0.575 nan 8.190 nan 0.000 0.445 119 R N -0.144 120.209 120.500 -0.245 0.000 2.113 119 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 119 R C 2.472 178.776 176.300 0.006 0.000 1.129 119 R CA 2.216 58.255 56.100 -0.101 0.000 0.915 119 R CB -0.655 29.628 30.300 -0.027 0.000 0.837 119 R HN 0.426 nan 8.270 nan 0.000 0.430 120 I N 0.982 121.585 120.570 0.055 0.000 2.185 120 I HA -0.321 3.849 4.170 -0.000 0.000 0.246 120 I C 2.506 178.740 176.117 0.195 0.000 1.088 120 I CA 1.621 63.025 61.300 0.173 0.000 1.347 120 I CB -1.522 36.604 38.000 0.210 0.000 1.041 120 I HN 0.257 nan 8.210 nan 0.000 0.415 121 A N 0.682 123.574 122.820 0.120 0.000 1.823 121 A HA -0.233 4.087 4.320 -0.000 0.000 0.214 121 A C 2.185 179.912 177.584 0.237 0.000 1.227 121 A CA 1.758 53.893 52.037 0.163 0.000 0.616 121 A CB -1.541 17.537 19.000 0.131 0.000 0.874 121 A HN 0.518 nan 8.150 nan 0.000 0.455 122 H N -1.134 117.987 119.070 0.085 0.000 2.330 122 H HA -0.247 4.309 4.556 -0.000 0.000 0.290 122 H C 2.128 177.503 175.328 0.078 0.000 1.111 122 H CA 1.573 57.663 56.048 0.070 0.000 1.226 122 H CB -0.024 29.773 29.762 0.058 0.000 1.355 122 H HN 0.614 nan 8.280 nan 0.000 0.485 123 E N 1.186 121.519 120.200 0.222 0.000 2.209 123 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 123 E C 1.962 178.653 176.600 0.152 0.000 0.993 123 E CA 0.703 57.203 56.400 0.167 0.000 0.819 123 E CB -0.118 29.679 29.700 0.162 0.000 0.745 123 E HN 0.473 nan 8.360 nan 0.000 0.477 124 L N -0.792 120.531 121.223 0.167 0.000 2.354 124 L HA 0.109 4.449 4.340 -0.000 0.000 0.212 124 L C 2.202 179.137 176.870 0.107 0.000 1.091 124 L CA 0.302 55.224 54.840 0.138 0.000 0.828 124 L CB -0.110 42.059 42.059 0.183 0.000 0.973 124 L HN 0.199 nan 8.230 nan 0.000 0.461 125 M N -0.613 119.057 119.600 0.117 0.000 2.319 125 M HA -0.133 4.347 4.480 -0.000 0.000 0.265 125 M C 1.233 177.567 176.300 0.057 0.000 1.068 125 M CA 1.276 56.625 55.300 0.082 0.000 1.118 125 M CB -0.219 32.429 32.600 0.080 0.000 1.395 125 M HN 0.164 nan 8.290 nan 0.000 0.435 126 D N 0.612 121.052 120.400 0.065 0.000 2.146 126 D HA 0.042 4.682 4.640 -0.000 0.000 0.209 126 D C 2.085 178.409 176.300 0.041 0.000 0.973 126 D CA 1.419 55.447 54.000 0.047 0.000 0.860 126 D CB -0.408 40.424 40.800 0.053 0.000 1.015 126 D HN 0.202 nan 8.370 nan 0.000 0.465 127 A N 1.405 124.255 122.820 0.051 0.000 1.884 127 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 127 A C 2.308 179.904 177.584 0.020 0.000 1.197 127 A CA 2.942 55.003 52.037 0.039 0.000 0.637 127 A CB -1.166 17.862 19.000 0.046 0.000 0.827 127 A HN 0.243 nan 8.150 nan 0.000 0.450 128 A N -1.018 121.813 122.820 0.018 0.000 1.986 128 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 128 A C 2.013 179.602 177.584 0.008 0.000 1.171 128 A CA 2.082 54.122 52.037 0.005 0.000 0.640 128 A CB -0.487 18.523 19.000 0.016 0.000 0.811 128 A HN 0.718 nan 8.150 nan 0.000 0.451 129 E N -2.224 117.985 120.200 0.015 0.000 2.122 129 E HA 0.220 4.570 4.350 -0.000 0.000 0.190 129 E C 1.067 177.673 176.600 0.010 0.000 0.977 129 E CA 0.627 57.033 56.400 0.011 0.000 0.820 129 E CB 0.047 29.755 29.700 0.013 0.000 0.770 129 E HN 0.739 nan 8.360 nan 0.000 0.462 130 G N 1.459 110.267 108.800 0.013 0.000 2.155 130 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.135 130 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.135 130 G C 0.045 174.952 174.900 0.012 0.000 1.023 130 G CA 0.139 45.246 45.100 0.012 0.000 0.688 130 G HN 0.269 nan 8.290 nan 0.000 0.499 131 K N -0.573 119.836 120.400 0.015 0.000 3.350 131 K HA 0.598 4.918 4.320 -0.000 0.000 0.181 131 K C 0.456 177.068 176.600 0.019 0.000 1.064 131 K CA -0.215 56.079 56.287 0.013 0.000 0.839 131 K CB 1.014 33.520 32.500 0.009 0.000 0.819 131 K HN 0.677 nan 8.250 nan 0.000 0.523 132 G N -0.722 108.093 108.800 0.025 0.000 2.644 132 G HA2 0.473 4.433 3.960 -0.000 0.000 0.307 132 G HA3 0.473 4.433 3.960 -0.000 0.000 0.307 132 G C 0.608 175.523 174.900 0.025 0.000 1.250 132 G CA -0.688 44.434 45.100 0.036 0.000 0.996 132 G HN 0.160 nan 8.290 nan 0.000 0.489 133 G N -0.240 108.578 108.800 0.030 0.000 2.432 133 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 1.848 176.746 174.900 -0.002 0.000 1.135 133 G CA 1.823 46.929 45.100 0.010 0.000 0.767 133 G HN 0.990 nan 8.290 nan 0.000 0.550 134 A N 0.114 122.959 122.820 0.043 0.000 1.969 134 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 134 A C 2.548 180.155 177.584 0.037 0.000 1.169 134 A CA 1.702 53.784 52.037 0.075 0.000 0.635 134 A CB -0.342 18.754 19.000 0.159 0.000 0.810 134 A HN 0.267 nan 8.150 nan 0.000 0.445 135 V N 0.174 120.104 119.914 0.026 0.000 2.379 135 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 135 V C 2.418 178.486 176.094 -0.044 0.000 1.044 135 V CA 2.148 64.455 62.300 0.012 0.000 1.036 135 V CB -0.730 31.103 31.823 0.017 0.000 0.664 135 V HN 0.675 nan 8.190 nan 0.000 0.453 136 K N 1.108 121.474 120.400 -0.057 0.000 1.978 136 K HA -0.223 4.097 4.320 -0.000 0.000 0.214 136 K C 1.964 178.469 176.600 -0.158 0.000 1.049 136 K CA 1.809 58.046 56.287 -0.083 0.000 0.939 136 K CB -0.251 32.208 32.500 -0.067 0.000 0.721 136 K HN 0.329 nan 8.250 nan 0.000 0.441 137 K N 0.583 120.844 120.400 -0.231 0.000 2.640 137 K HA -0.148 4.172 4.320 -0.000 0.000 0.193 137 K C 1.706 177.899 176.600 -0.678 0.000 1.036 137 K CA 0.688 56.717 56.287 -0.431 0.000 0.962 137 K CB 0.090 32.285 32.500 -0.509 0.000 0.791 137 K HN 0.238 nan 8.250 nan 0.000 0.491 138 K N 1.166 121.333 120.400 -0.389 0.000 2.309 138 K HA -0.025 4.295 4.320 -0.000 0.000 0.210 138 K C 1.224 177.754 176.600 -0.116 0.000 1.114 138 K CA 0.365 56.493 56.287 -0.265 0.000 0.912 138 K CB 0.252 32.755 32.500 0.006 0.000 1.198 138 K HN -0.001 nan 8.250 nan 0.000 0.471 139 E N 1.510 121.664 120.200 -0.076 0.000 2.086 139 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 139 E C 1.618 178.186 176.600 -0.054 0.000 1.012 139 E CA 1.965 58.340 56.400 -0.041 0.000 0.812 139 E CB -0.231 29.447 29.700 -0.036 0.000 0.743 139 E HN 0.414 nan 8.360 nan 0.000 0.453 140 D N 0.620 120.965 120.400 -0.092 0.000 2.108 140 D HA -0.185 4.455 4.640 -0.000 0.000 0.190 140 D C 1.904 178.162 176.300 -0.070 0.000 0.995 140 D CA 1.744 55.692 54.000 -0.087 0.000 0.834 140 D CB -0.128 40.597 40.800 -0.125 0.000 0.967 140 D HN -0.017 nan 8.370 nan 0.000 0.446 141 V N 0.279 120.127 119.914 -0.110 0.000 2.764 141 V HA -0.222 3.898 4.120 -0.000 0.000 0.261 141 V C 2.074 178.183 176.094 0.026 0.000 1.108 141 V CA 2.079 64.356 62.300 -0.038 0.000 1.129 141 V CB -0.660 31.146 31.823 -0.029 0.000 0.701 141 V HN 0.329 nan 8.190 nan 0.000 0.495 142 E N -0.566 119.642 120.200 0.013 0.000 2.201 142 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 142 E C 2.406 179.017 176.600 0.019 0.000 0.957 142 E CA 0.042 56.462 56.400 0.032 0.000 0.858 142 E CB -0.036 29.684 29.700 0.034 0.000 0.816 142 E HN 0.528 nan 8.360 nan 0.000 0.475 143 R N 0.592 121.094 120.500 0.003 0.000 2.105 143 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 143 R C 2.379 178.685 176.300 0.009 0.000 1.135 143 R CA 1.313 57.413 56.100 0.001 0.000 0.967 143 R CB -0.158 30.136 30.300 -0.010 0.000 0.861 143 R HN 0.161 nan 8.270 nan 0.000 0.442 144 M N 0.912 120.519 119.600 0.012 0.000 2.115 144 M HA -0.089 4.391 4.480 -0.000 0.000 0.258 144 M C 1.503 177.824 176.300 0.036 0.000 1.071 144 M CA 1.278 56.593 55.300 0.024 0.000 1.100 144 M CB -1.123 31.493 32.600 0.027 0.000 1.292 144 M HN 0.100 nan 8.290 nan 0.000 0.415 145 A N 0.423 123.268 122.820 0.043 0.000 2.366 145 A HA 0.156 4.476 4.320 -0.000 0.000 0.250 145 A C 1.360 178.965 177.584 0.036 0.000 1.099 145 A CA 0.590 52.657 52.037 0.050 0.000 0.794 145 A CB 0.221 19.255 19.000 0.057 0.000 1.056 145 A HN 0.668 nan 8.150 nan 0.000 0.499 146 E N -1.563 118.657 120.200 0.034 0.000 4.976 146 E HA -0.341 4.009 4.350 -0.000 0.000 0.222 146 E C 1.155 177.759 176.600 0.007 0.000 0.944 146 E CA 2.544 58.955 56.400 0.019 0.000 1.778 146 E CB -1.827 27.883 29.700 0.017 0.000 1.790 146 E HN 1.430 nan 8.360 nan 0.000 0.404 147 A N 0.630 123.458 122.820 0.013 0.000 2.072 147 A HA 0.081 4.401 4.320 -0.000 0.000 0.216 147 A C 1.708 179.297 177.584 0.008 0.000 1.156 147 A CA 1.147 53.187 52.037 0.005 0.000 0.701 147 A CB -0.343 18.663 19.000 0.010 0.000 0.816 147 A HN 0.470 nan 8.150 nan 0.000 0.458 148 N N -0.957 117.764 118.700 0.035 0.000 2.214 148 N HA 0.063 4.803 4.740 -0.000 0.000 0.214 148 N C 1.168 176.700 175.510 0.036 0.000 1.132 148 N CA -0.207 52.887 53.050 0.074 0.000 0.856 148 N CB 0.206 38.785 38.487 0.153 0.000 1.020 148 N HN 0.419 nan 8.380 nan 0.000 0.509 149 R N 1.360 121.859 120.500 -0.001 0.000 2.417 149 R HA -0.119 4.221 4.340 -0.000 0.000 0.220 149 R C 1.621 177.885 176.300 -0.060 0.000 1.128 149 R CA 0.839 56.932 56.100 -0.012 0.000 1.048 149 R CB -0.006 30.283 30.300 -0.017 0.000 0.835 149 R HN 0.206 nan 8.270 nan 0.000 0.483 150 A N 0.064 122.796 122.820 -0.146 0.000 1.835 150 A HA -0.104 4.216 4.320 -0.000 0.000 0.213 150 A C 1.060 178.500 177.584 -0.241 0.000 1.210 150 A CA 0.752 52.607 52.037 -0.303 0.000 0.605 150 A CB -0.542 18.124 19.000 -0.558 0.000 0.860 150 A HN 0.489 nan 8.150 nan 0.000 0.447 151 Y N 0.327 120.579 120.300 -0.080 0.000 2.487 151 Y HA 0.337 4.887 4.550 -0.000 0.000 0.339 151 Y C 1.849 177.582 175.900 -0.277 0.000 1.191 151 Y CA 0.121 58.080 58.100 -0.236 0.000 1.279 151 Y CB -0.581 37.727 38.460 -0.254 0.000 1.122 151 Y HN 0.317 nan 8.280 nan 0.000 0.500 152 A N -0.409 122.445 122.820 0.056 0.000 2.251 152 A HA -0.044 4.276 4.320 -0.000 0.000 0.209 152 A C 1.473 179.104 177.584 0.078 0.000 1.187 152 A CA 0.085 52.154 52.037 0.054 0.000 0.823 152 A CB -0.737 18.301 19.000 0.064 0.000 0.846 152 A HN 0.629 nan 8.150 nan 0.000 0.486 153 H N -2.443 116.566 119.070 -0.102 0.000 2.547 153 H HA 0.152 4.708 4.556 -0.000 0.000 0.274 153 H C 0.715 176.185 175.328 0.237 0.000 1.024 153 H CA 0.180 56.242 56.048 0.023 0.000 1.155 153 H CB -0.742 29.016 29.762 -0.006 0.000 1.344 153 H HN 0.710 nan 8.280 nan 0.000 0.598 154 Y N 1.119 121.329 120.300 -0.151 0.000 2.351 154 Y HA 0.084 4.634 4.550 0.000 0.000 0.291 154 Y C 1.717 177.651 175.900 0.056 0.000 1.153 154 Y CA -0.217 57.817 58.100 -0.109 0.000 1.193 154 Y CB 0.347 38.701 38.460 -0.177 0.000 1.187 154 Y HN 0.014 nan 8.280 nan 0.000 0.524 155 R N -0.957 119.704 120.500 0.268 0.000 1.825 155 R HA -0.360 3.980 4.340 -0.000 0.000 0.092 155 R C 0.379 176.957 176.300 0.464 0.000 0.933 155 R CA 1.872 58.139 56.100 0.278 0.000 1.545 155 R CB -2.137 28.282 30.300 0.198 0.000 0.619 155 R HN 0.658 nan 8.270 nan 0.000 0.573 156 W N 0.000 121.337 121.300 0.062 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.362 57.345 0.028 0.000 1.226 156 W CB 0.000 29.463 29.460 0.005 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535