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 3cma_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.651 176.600 0.084 0.000 0.988 4 K CA 0.000 56.338 56.287 0.085 0.000 0.838 4 K CB 0.000 32.599 32.500 0.166 0.000 1.064 5 P HA 0.284 nan 4.420 nan 0.000 0.279 5 P C 0.297 177.647 177.300 0.084 0.000 1.239 5 P CA -0.361 62.768 63.100 0.048 0.000 0.789 5 P CB 0.852 32.559 31.700 0.011 0.000 0.933 6 A N 2.023 124.891 122.820 0.080 0.000 2.067 6 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 6 A C 2.050 179.679 177.584 0.076 0.000 1.158 6 A CA 1.611 53.715 52.037 0.111 0.000 0.661 6 A CB -1.282 17.761 19.000 0.073 0.000 0.801 6 A HN 0.624 nan 8.150 nan 0.000 0.452 7 S N -0.383 115.331 115.700 0.024 0.000 2.440 7 S HA -0.194 4.276 4.470 -0.000 0.000 0.238 7 S C 1.826 176.386 174.600 -0.066 0.000 1.010 7 S CA 1.660 59.852 58.200 -0.013 0.000 0.972 7 S CB -0.627 62.559 63.200 -0.023 0.000 0.774 7 S HN 0.563 nan 8.310 nan 0.000 0.501 8 M N -0.410 119.121 119.600 -0.116 0.000 2.254 8 M HA 0.070 4.550 4.480 -0.000 0.000 0.265 8 M C 0.618 176.595 176.300 -0.537 0.000 1.066 8 M CA 1.297 56.364 55.300 -0.389 0.000 1.123 8 M CB -0.089 32.155 32.600 -0.593 0.000 1.388 8 M HN 0.452 nan 8.290 nan 0.000 0.425 9 Y N -1.587 118.711 120.300 -0.002 0.000 2.717 9 Y HA 0.233 4.783 4.550 -0.000 0.000 0.250 9 Y C 1.757 177.662 175.900 0.008 0.000 1.149 9 Y CA -0.629 57.472 58.100 0.002 0.000 1.211 9 Y CB -0.254 38.213 38.460 0.012 0.000 1.289 9 Y HN 0.112 nan 8.280 nan 0.000 0.552 10 R N -0.128 120.445 120.500 0.122 0.000 2.115 10 R HA 0.006 4.346 4.340 -0.000 0.000 0.226 10 R C -0.575 175.759 176.300 0.058 0.000 1.100 10 R CA 1.025 57.174 56.100 0.082 0.000 0.980 10 R CB -0.257 30.074 30.300 0.053 0.000 0.875 10 R HN 0.056 nan 8.270 nan 0.000 0.445 11 D N 1.462 121.887 120.400 0.041 0.000 2.313 11 D HA 0.200 4.840 4.640 -0.000 0.000 0.247 11 D C -0.031 176.292 176.300 0.039 0.000 1.094 11 D CA -0.288 53.729 54.000 0.028 0.000 0.925 11 D CB 1.522 42.328 40.800 0.010 0.000 1.188 11 D HN 0.112 nan 8.370 nan 0.000 0.430 12 I N 2.059 122.649 120.570 0.034 0.000 2.241 12 I HA 0.010 4.180 4.170 -0.000 0.000 0.294 12 I C 0.088 176.222 176.117 0.028 0.000 1.145 12 I CA -0.065 61.258 61.300 0.039 0.000 1.261 12 I CB -0.102 37.920 38.000 0.037 0.000 1.475 12 I HN 0.249 nan 8.210 nan 0.000 0.533 13 D N 4.021 124.436 120.400 0.025 0.000 2.740 13 D HA 0.245 4.885 4.640 -0.000 0.000 0.301 13 D C -0.137 176.169 176.300 0.010 0.000 1.408 13 D CA -0.400 53.607 54.000 0.012 0.000 0.808 13 D CB 0.444 41.243 40.800 -0.001 0.000 1.128 13 D HN 0.209 nan 8.370 nan 0.000 0.465 14 K N 0.032 120.445 120.400 0.022 0.000 2.533 14 K HA 0.518 4.838 4.320 -0.000 0.000 0.272 14 K C -2.811 173.812 176.600 0.038 0.000 0.985 14 K CA -1.787 54.511 56.287 0.017 0.000 0.876 14 K CB 1.669 34.171 32.500 0.003 0.000 1.452 14 K HN -0.152 nan 8.250 nan 0.000 0.439 15 P HA 0.045 nan 4.420 nan 0.000 0.271 15 P C -1.188 176.177 177.300 0.108 0.000 1.233 15 P CA -0.309 62.832 63.100 0.068 0.000 0.789 15 P CB 0.391 32.135 31.700 0.073 0.000 0.951 16 A N 1.586 124.475 122.820 0.116 0.000 2.454 16 A HA 0.194 4.514 4.320 -0.000 0.000 0.260 16 A C -0.976 176.745 177.584 0.228 0.000 1.106 16 A CA 0.189 52.311 52.037 0.141 0.000 0.780 16 A CB -0.750 18.308 19.000 0.097 0.000 1.044 16 A HN 0.532 nan 8.150 nan 0.000 0.498 17 Y N 3.308 123.651 120.300 0.071 0.000 2.805 17 Y HA 0.381 4.931 4.550 -0.000 0.000 0.339 17 Y C 1.131 177.081 175.900 0.083 0.000 1.012 17 Y CA -0.084 58.068 58.100 0.087 0.000 1.262 17 Y CB 1.134 39.650 38.460 0.093 0.000 1.100 17 Y HN 0.745 nan 8.280 nan 0.000 0.559 18 T N -0.979 113.573 114.554 -0.003 0.000 2.969 18 T HA 0.226 4.576 4.350 -0.000 0.000 0.258 18 T C 0.480 175.132 174.700 -0.081 0.000 0.962 18 T CA -0.302 61.776 62.100 -0.037 0.000 0.903 18 T CB 0.070 68.945 68.868 0.012 0.000 1.177 18 T HN 0.202 nan 8.240 nan 0.000 0.511 19 R N 3.096 123.560 120.500 -0.060 0.000 2.630 19 R HA 0.230 4.570 4.340 -0.000 0.000 0.286 19 R C 1.155 177.407 176.300 -0.079 0.000 1.391 19 R CA -0.208 55.889 56.100 -0.004 0.000 1.027 19 R CB -0.481 29.945 30.300 0.210 0.000 1.099 19 R HN 0.422 nan 8.270 nan 0.000 0.525 20 R N 1.729 122.161 120.500 -0.113 0.000 2.211 20 R HA -0.167 4.173 4.340 -0.000 0.000 0.240 20 R C 1.231 177.424 176.300 -0.178 0.000 1.144 20 R CA 1.196 57.220 56.100 -0.127 0.000 0.992 20 R CB 0.174 30.415 30.300 -0.099 0.000 0.869 20 R HN 0.613 nan 8.270 nan 0.000 0.462 21 E N -0.598 119.422 120.200 -0.300 0.000 2.482 21 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 21 E C 0.467 176.661 176.600 -0.676 0.000 1.047 21 E CA 0.898 56.991 56.400 -0.512 0.000 0.869 21 E CB -0.038 29.248 29.700 -0.689 0.000 0.836 21 E HN 0.515 nan 8.360 nan 0.000 0.520 22 Y N 0.236 120.498 120.300 -0.062 0.000 2.563 22 Y HA 0.421 4.971 4.550 -0.000 0.000 0.250 22 Y C 0.705 176.576 175.900 -0.048 0.000 1.126 22 Y CA -0.463 57.610 58.100 -0.045 0.000 1.231 22 Y CB 1.018 39.456 38.460 -0.036 0.000 1.288 22 Y HN -0.129 nan 8.280 nan 0.000 0.537 23 I N 0.720 121.290 120.570 0.000 0.000 2.608 23 I HA 0.480 4.649 4.170 -0.000 0.000 0.295 23 I C -0.421 175.687 176.117 -0.014 0.000 1.049 23 I CA -0.767 60.521 61.300 -0.020 0.000 1.063 23 I CB 2.446 40.335 38.000 -0.186 0.000 1.248 23 I HN -0.047 nan 8.210 nan 0.000 0.424 24 T N -0.046 114.525 114.554 0.029 0.000 2.883 24 T HA 0.653 5.003 4.350 -0.000 0.000 0.301 24 T C 0.376 175.096 174.700 0.033 0.000 1.158 24 T CA -0.140 61.971 62.100 0.018 0.000 1.007 24 T CB 1.843 70.723 68.868 0.020 0.000 1.186 24 T HN 1.159 nan 8.240 nan 0.000 0.499 25 G N 1.174 109.985 108.800 0.019 0.000 2.137 25 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.237 25 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.237 25 G C 0.051 174.962 174.900 0.018 0.000 1.002 25 G CA -0.061 45.053 45.100 0.024 0.000 0.702 25 G HN 1.061 nan 8.290 nan 0.000 0.515 26 I N 1.725 122.297 120.570 0.003 0.000 2.505 26 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 26 I C -1.325 174.776 176.117 -0.027 0.000 1.104 26 I CA -1.596 59.696 61.300 -0.013 0.000 1.387 26 I CB 0.417 38.399 38.000 -0.031 0.000 1.404 26 I HN -0.065 nan 8.210 nan 0.000 0.528 27 P HA 0.087 nan 4.420 nan 0.000 0.268 27 P C 0.326 177.581 177.300 -0.074 0.000 1.205 27 P CA -0.207 62.875 63.100 -0.029 0.000 0.771 27 P CB 0.535 32.231 31.700 -0.005 0.000 0.858 28 G N 1.364 110.146 108.800 -0.030 0.000 2.544 28 G HA2 0.216 4.176 3.960 -0.000 0.000 0.242 28 G HA3 0.216 4.176 3.960 -0.000 0.000 0.242 28 G C -0.000 174.867 174.900 -0.056 0.000 1.247 28 G CA -0.285 44.797 45.100 -0.031 0.000 0.840 28 G HN 0.511 nan 8.290 nan 0.000 0.578 29 S N -0.163 115.506 115.700 -0.053 0.000 2.531 29 S HA 0.116 4.586 4.470 -0.000 0.000 0.279 29 S C 1.323 176.055 174.600 0.219 0.000 1.305 29 S CA -0.401 57.807 58.200 0.014 0.000 1.058 29 S CB 0.506 63.722 63.200 0.026 0.000 0.899 29 S HN 0.538 nan 8.310 nan 0.000 0.493 30 K N 3.769 124.458 120.400 0.481 0.000 2.487 30 K HA 0.183 4.503 4.320 -0.000 0.000 0.192 30 K C -0.091 176.561 176.600 0.087 0.000 1.027 30 K CA 0.281 56.677 56.287 0.182 0.000 1.054 30 K CB -0.116 32.399 32.500 0.026 0.000 0.824 30 K HN 0.634 nan 8.250 nan 0.000 0.510 31 I N 1.422 122.049 120.570 0.095 0.000 2.421 31 I HA -0.021 4.149 4.170 -0.000 0.000 0.291 31 I C 1.319 177.456 176.117 0.033 0.000 1.089 31 I CA -0.299 61.008 61.300 0.012 0.000 1.354 31 I CB 1.282 39.248 38.000 -0.058 0.000 1.413 31 I HN 0.089 nan 8.210 nan 0.000 0.513 32 A N 5.942 128.771 122.820 0.015 0.000 2.016 32 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 32 A C 0.786 178.403 177.584 0.054 0.000 1.162 32 A CA 1.090 53.150 52.037 0.037 0.000 0.662 32 A CB 0.063 19.079 19.000 0.027 0.000 0.812 32 A HN 0.808 nan 8.150 nan 0.000 0.450 33 Q N -3.730 116.085 119.800 0.025 0.000 2.472 33 Q HA 0.451 4.791 4.340 -0.000 0.000 0.281 33 Q C -0.845 175.138 176.000 -0.029 0.000 0.997 33 Q CA -0.525 55.319 55.803 0.067 0.000 0.828 33 Q CB 1.380 30.157 28.738 0.065 0.000 1.443 33 Q HN 0.462 nan 8.270 nan 0.000 0.390 34 H N -0.903 118.168 119.070 0.002 0.000 2.927 34 H HA 0.230 4.786 4.556 -0.000 0.000 0.255 34 H C -0.600 174.762 175.328 0.057 0.000 0.974 34 H CA 0.190 56.214 56.048 -0.040 0.000 1.199 34 H CB 1.020 30.710 29.762 -0.119 0.000 1.447 34 H HN 0.023 nan 8.280 nan 0.000 0.467 35 K N 1.458 121.972 120.400 0.190 0.000 2.293 35 K HA 0.430 4.750 4.320 -0.000 0.000 0.267 35 K C -0.792 175.875 176.600 0.112 0.000 1.010 35 K CA -0.008 56.367 56.287 0.148 0.000 0.875 35 K CB 1.788 34.362 32.500 0.124 0.000 1.106 35 K HN 0.168 nan 8.250 nan 0.000 0.450 36 M N 0.284 119.956 119.600 0.119 0.000 2.644 36 M HA 0.536 5.016 4.480 -0.000 0.000 0.304 36 M C 0.401 176.706 176.300 0.008 0.000 1.215 36 M CA -0.345 55.016 55.300 0.102 0.000 0.871 36 M CB 2.378 35.086 32.600 0.179 0.000 1.740 36 M HN 0.812 nan 8.290 nan 0.000 0.464 37 G N 1.003 109.729 108.800 -0.124 0.000 2.681 37 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 37 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 37 G C -0.862 173.848 174.900 -0.315 0.000 1.353 37 G CA -0.819 43.930 45.100 -0.584 0.000 0.872 37 G HN 0.757 nan 8.290 nan 0.000 0.557 38 R N 0.872 121.175 120.500 -0.329 0.000 2.606 38 R HA 0.131 4.471 4.340 -0.000 0.000 0.276 38 R C 1.545 177.807 176.300 -0.063 0.000 1.416 38 R CA 0.715 56.740 56.100 -0.125 0.000 1.064 38 R CB -0.105 30.165 30.300 -0.050 0.000 1.117 38 R HN 0.622 nan 8.270 nan 0.000 0.543 39 K N 0.852 121.224 120.400 -0.047 0.000 2.522 39 K HA -0.059 4.261 4.320 -0.000 0.000 0.194 39 K C 0.715 177.312 176.600 -0.005 0.000 1.026 39 K CA 0.584 56.861 56.287 -0.017 0.000 1.119 39 K CB 0.390 32.891 32.500 0.003 0.000 0.856 39 K HN 0.448 nan 8.250 nan 0.000 0.513 40 Q N 0.612 120.409 119.800 -0.005 0.000 2.317 40 Q HA 0.117 4.457 4.340 -0.000 0.000 0.220 40 Q C -0.050 175.950 176.000 0.001 0.000 0.873 40 Q CA 0.023 55.825 55.803 -0.002 0.000 0.936 40 Q CB 0.680 29.415 28.738 -0.005 0.000 1.105 40 Q HN 0.223 nan 8.270 nan 0.000 0.520 41 K N 1.308 121.717 120.400 0.015 0.000 2.098 41 K HA 0.106 4.426 4.320 -0.000 0.000 0.261 41 K C -0.715 175.905 176.600 0.033 0.000 0.987 41 K CA -0.442 55.866 56.287 0.034 0.000 0.916 41 K CB 0.905 33.458 32.500 0.089 0.000 1.039 41 K HN -0.122 nan 8.250 nan 0.000 0.455 42 D N 1.443 121.855 120.400 0.021 0.000 2.312 42 D HA 0.094 4.734 4.640 -0.000 0.000 0.248 42 D C 0.652 176.942 176.300 -0.017 0.000 1.086 42 D CA -0.044 53.947 54.000 -0.015 0.000 0.948 42 D CB 1.664 42.454 40.800 -0.016 0.000 1.162 42 D HN 0.672 nan 8.370 nan 0.000 0.446 43 A N 1.406 124.112 122.820 -0.190 0.000 2.067 43 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 43 A C 1.366 178.924 177.584 -0.044 0.000 1.158 43 A CA 1.158 52.927 52.037 -0.447 0.000 0.661 43 A CB -0.074 18.451 19.000 -0.791 0.000 0.801 43 A HN 0.478 nan 8.150 nan 0.000 0.452 44 D N 0.215 120.627 120.400 0.020 0.000 2.289 44 D HA -0.075 4.565 4.640 -0.000 0.000 0.207 44 D C 0.374 176.725 176.300 0.084 0.000 0.966 44 D CA 0.653 54.697 54.000 0.074 0.000 0.868 44 D CB -0.279 40.544 40.800 0.039 0.000 0.943 44 D HN 0.365 nan 8.370 nan 0.000 0.514 45 D N 0.013 120.451 120.400 0.064 0.000 2.392 45 D HA -0.079 4.561 4.640 -0.000 0.000 0.228 45 D C 0.047 176.247 176.300 -0.166 0.000 1.003 45 D CA 0.612 54.575 54.000 -0.062 0.000 0.917 45 D CB 0.002 40.715 40.800 -0.146 0.000 0.890 45 D HN 0.305 nan 8.370 nan 0.000 0.532 46 Y N -0.827 119.503 120.300 0.050 0.000 2.446 46 Y HA 0.281 4.831 4.550 -0.000 0.000 0.338 46 Y C -1.430 174.527 175.900 0.095 0.000 1.055 46 Y CA -2.246 55.907 58.100 0.089 0.000 1.101 46 Y CB 1.530 40.082 38.460 0.154 0.000 1.221 46 Y HN -0.252 nan 8.280 nan 0.000 0.460 47 P HA 0.005 nan 4.420 nan 0.000 0.222 47 P C -0.614 176.780 177.300 0.158 0.000 1.157 47 P CA 0.823 64.012 63.100 0.149 0.000 0.816 47 P CB 0.564 32.325 31.700 0.101 0.000 0.813 48 V N 0.551 120.581 119.914 0.193 0.000 2.513 48 V HA 0.407 4.527 4.120 -0.000 0.000 0.299 48 V C -0.226 175.944 176.094 0.126 0.000 1.035 48 V CA -0.484 61.895 62.300 0.132 0.000 0.889 48 V CB 1.769 33.645 31.823 0.089 0.000 0.988 48 V HN -0.067 nan 8.190 nan 0.000 0.440 49 Q N 4.493 124.330 119.800 0.062 0.000 2.414 49 Q HA 0.560 4.900 4.340 -0.000 0.000 0.256 49 Q C -1.771 174.195 176.000 -0.056 0.000 0.974 49 Q CA -0.350 55.427 55.803 -0.043 0.000 0.723 49 Q CB 1.458 30.220 28.738 0.040 0.000 1.281 49 Q HN 0.790 nan 8.270 nan 0.000 0.470 50 I N 2.321 122.848 120.570 -0.072 0.000 2.378 50 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 50 I C -0.257 176.003 176.117 0.237 0.000 0.992 50 I CA -0.604 60.731 61.300 0.059 0.000 1.154 50 I CB 2.033 40.051 38.000 0.030 0.000 1.315 50 I HN 0.459 nan 8.210 nan 0.000 0.448 51 S N 5.956 121.772 115.700 0.194 0.000 2.638 51 S HA 0.610 5.080 4.470 -0.000 0.000 0.298 51 S C -0.659 173.949 174.600 0.014 0.000 1.111 51 S CA -0.650 57.622 58.200 0.121 0.000 1.027 51 S CB 2.204 65.419 63.200 0.024 0.000 1.064 51 S HN 0.415 nan 8.310 nan 0.000 0.525 52 L N 2.559 123.602 121.223 -0.299 0.000 2.276 52 L HA 0.575 4.915 4.340 -0.000 0.000 0.286 52 L C -1.244 175.558 176.870 -0.114 0.000 1.024 52 L CA -0.204 54.433 54.840 -0.338 0.000 0.826 52 L CB 0.032 41.680 42.059 -0.684 0.000 1.211 52 L HN 0.594 nan 8.230 nan 0.000 0.422 53 I N 5.387 125.934 120.570 -0.039 0.000 2.377 53 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 53 I C -0.292 175.818 176.117 -0.013 0.000 0.987 53 I CA -0.993 60.295 61.300 -0.020 0.000 1.185 53 I CB 1.890 39.888 38.000 -0.003 0.000 1.341 53 I HN 0.219 nan 8.210 nan 0.000 0.455 54 V N 6.446 126.351 119.914 -0.015 0.000 2.583 54 V HA 0.058 4.178 4.120 -0.000 0.000 0.287 54 V C 1.068 177.153 176.094 -0.016 0.000 1.051 54 V CA 0.092 62.384 62.300 -0.013 0.000 1.010 54 V CB 1.130 32.946 31.823 -0.012 0.000 0.988 54 V HN 0.802 nan 8.190 nan 0.000 0.478 55 E N 2.502 122.687 120.200 -0.025 0.000 2.447 55 E HA 0.115 4.465 4.350 -0.000 0.000 0.195 55 E C 0.083 176.672 176.600 -0.019 0.000 1.028 55 E CA 0.275 56.660 56.400 -0.025 0.000 0.876 55 E CB 0.527 30.203 29.700 -0.040 0.000 0.885 55 E HN 0.743 nan 8.360 nan 0.000 0.500 56 E N 0.143 120.334 120.200 -0.015 0.000 2.369 56 E HA 0.270 4.620 4.350 -0.000 0.000 0.270 56 E C -0.969 175.630 176.600 -0.002 0.000 0.909 56 E CA -0.542 55.852 56.400 -0.009 0.000 0.775 56 E CB 2.086 31.780 29.700 -0.011 0.000 1.270 56 E HN -0.174 nan 8.360 nan 0.000 0.445 57 T N 1.372 115.928 114.554 0.003 0.000 2.884 57 T HA 0.397 4.747 4.350 -0.000 0.000 0.298 57 T C -0.025 174.683 174.700 0.013 0.000 0.998 57 T CA -0.335 61.770 62.100 0.009 0.000 1.124 57 T CB 0.422 69.297 68.868 0.012 0.000 0.931 57 T HN 0.366 nan 8.240 nan 0.000 0.531 58 V N 1.203 121.128 119.914 0.018 0.000 3.230 58 V HA 0.597 4.717 4.120 -0.000 0.000 0.302 58 V C -1.741 174.373 176.094 0.033 0.000 1.421 58 V CA -1.318 60.997 62.300 0.025 0.000 1.065 58 V CB 2.153 33.989 31.823 0.021 0.000 1.097 58 V HN 0.688 nan 8.190 nan 0.000 0.460 59 Q N 1.047 120.874 119.800 0.045 0.000 2.325 59 Q HA 0.706 5.046 4.340 -0.000 0.000 0.270 59 Q C -1.594 174.436 176.000 0.050 0.000 1.020 59 Q CA -0.513 55.322 55.803 0.054 0.000 0.785 59 Q CB 2.485 31.270 28.738 0.079 0.000 1.259 59 Q HN 0.670 nan 8.270 nan 0.000 0.452 60 L N 3.067 124.310 121.223 0.034 0.000 2.287 60 L HA 0.526 4.866 4.340 -0.000 0.000 0.287 60 L C 0.228 177.116 176.870 0.029 0.000 1.022 60 L CA -0.813 54.043 54.840 0.026 0.000 0.814 60 L CB 1.026 43.088 42.059 0.004 0.000 1.217 60 L HN 0.376 nan 8.230 nan 0.000 0.420 61 R N 2.032 122.550 120.500 0.030 0.000 2.594 61 R HA 0.066 4.405 4.340 -0.000 0.000 0.272 61 R C 1.287 177.619 176.300 0.053 0.000 1.074 61 R CA -0.536 55.591 56.100 0.045 0.000 1.105 61 R CB 0.660 30.957 30.300 -0.005 0.000 1.008 61 R HN 0.678 nan 8.270 nan 0.000 0.472 62 H N 1.786 120.825 119.070 -0.052 0.000 2.390 62 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 62 H C 1.622 176.927 175.328 -0.039 0.000 1.106 62 H CA 1.761 57.780 56.048 -0.049 0.000 1.297 62 H CB -0.596 29.142 29.762 -0.040 0.000 1.375 62 H HN 0.797 nan 8.280 nan 0.000 0.509 63 G N 0.189 108.673 108.800 -0.527 0.000 2.432 63 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 63 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 63 G C 1.811 176.623 174.900 -0.147 0.000 1.135 63 G CA 0.931 45.817 45.100 -0.358 0.000 0.767 63 G HN 0.509 nan 8.290 nan 0.000 0.550 64 S N 0.323 115.965 115.700 -0.096 0.000 2.371 64 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 64 S C 2.230 176.828 174.600 -0.004 0.000 1.029 64 S CA 0.355 58.536 58.200 -0.032 0.000 0.978 64 S CB -0.130 63.066 63.200 -0.008 0.000 0.833 64 S HN 0.128 nan 8.310 nan 0.000 0.466 65 L N 1.751 122.967 121.223 -0.013 0.000 2.046 65 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 65 L C 2.569 179.449 176.870 0.016 0.000 1.077 65 L CA 1.735 56.572 54.840 -0.006 0.000 0.747 65 L CB -1.539 40.473 42.059 -0.077 0.000 0.896 65 L HN 0.306 nan 8.230 nan 0.000 0.432 66 E N 0.257 120.442 120.200 -0.024 0.000 2.047 66 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 66 E C 2.212 178.808 176.600 -0.006 0.000 0.987 66 E CA 1.552 57.939 56.400 -0.022 0.000 0.799 66 E CB -0.149 29.527 29.700 -0.040 0.000 0.752 66 E HN 0.308 nan 8.360 nan 0.000 0.449 67 A N 0.398 123.208 122.820 -0.017 0.000 1.883 67 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 67 A C 2.457 180.033 177.584 -0.013 0.000 1.186 67 A CA 2.851 54.877 52.037 -0.018 0.000 0.624 67 A CB -1.146 17.841 19.000 -0.022 0.000 0.822 67 A HN 0.472 nan 8.150 nan 0.000 0.444 68 S N -0.557 115.153 115.700 0.016 0.000 2.357 68 S HA -0.163 4.307 4.470 -0.000 0.000 0.221 68 S C 2.106 176.662 174.600 -0.073 0.000 1.031 68 S CA 1.078 59.273 58.200 -0.009 0.000 0.982 68 S CB -0.570 62.680 63.200 0.083 0.000 0.853 68 S HN 0.565 nan 8.310 nan 0.000 0.458 69 R N 0.579 121.131 120.500 0.086 0.000 2.103 69 R HA -0.097 4.243 4.340 -0.000 0.000 0.242 69 R C 2.327 178.608 176.300 -0.032 0.000 1.142 69 R CA 1.643 57.785 56.100 0.069 0.000 0.960 69 R CB -0.741 29.696 30.300 0.228 0.000 0.858 69 R HN 0.489 nan 8.270 nan 0.000 0.439 70 L N 0.929 122.144 121.223 -0.014 0.000 1.961 70 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 70 L C 2.502 179.347 176.870 -0.041 0.000 1.072 70 L CA 2.569 57.397 54.840 -0.020 0.000 0.749 70 L CB -0.993 41.057 42.059 -0.015 0.000 0.889 70 L HN 0.316 nan 8.230 nan 0.000 0.432 71 S N -0.464 115.203 115.700 -0.056 0.000 2.420 71 S HA -0.195 4.275 4.470 -0.000 0.000 0.237 71 S C 1.918 176.465 174.600 -0.089 0.000 1.023 71 S CA 1.122 59.281 58.200 -0.068 0.000 0.991 71 S CB -0.939 62.213 63.200 -0.080 0.000 0.792 71 S HN 0.575 nan 8.310 nan 0.000 0.488 72 A N 3.115 125.856 122.820 -0.132 0.000 1.838 72 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 72 A C 2.212 179.739 177.584 -0.096 0.000 1.273 72 A CA 1.173 53.119 52.037 -0.151 0.000 0.602 72 A CB -1.357 17.475 19.000 -0.280 0.000 0.934 72 A HN 0.595 nan 8.150 nan 0.000 0.461 73 N N 0.016 118.664 118.700 -0.087 0.000 2.132 73 N HA -0.256 4.484 4.740 -0.000 0.000 0.191 73 N C 1.979 177.466 175.510 -0.039 0.000 1.015 73 N CA 1.809 54.834 53.050 -0.042 0.000 0.864 73 N CB -0.333 38.178 38.487 0.041 0.000 1.006 73 N HN 0.545 nan 8.380 nan 0.000 0.430 74 R N -0.418 120.069 120.500 -0.023 0.000 2.083 74 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 74 R C 2.247 178.531 176.300 -0.027 0.000 1.137 74 R CA 1.894 57.985 56.100 -0.015 0.000 0.951 74 R CB -0.506 29.790 30.300 -0.007 0.000 0.851 74 R HN 0.388 nan 8.270 nan 0.000 0.434 75 H N 0.446 119.439 119.070 -0.128 0.000 2.321 75 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 75 H C 2.012 177.214 175.328 -0.209 0.000 1.087 75 H CA 2.016 57.974 56.048 -0.151 0.000 1.319 75 H CB -0.289 29.381 29.762 -0.154 0.000 1.379 75 H HN 0.155 nan 8.280 nan 0.000 0.501 76 L N 0.057 121.125 121.223 -0.260 0.000 2.187 76 L HA -0.110 4.230 4.340 -0.000 0.000 0.213 76 L C 0.991 177.629 176.870 -0.387 0.000 1.100 76 L CA 0.510 55.055 54.840 -0.493 0.000 0.765 76 L CB -0.264 41.312 42.059 -0.806 0.000 0.904 76 L HN 0.258 nan 8.230 nan 0.000 0.437 77 I N -0.277 120.177 120.570 -0.193 0.000 0.000 77 I HA 0.287 4.457 4.170 -0.000 0.000 0.000 77 I C 0.343 176.390 176.117 -0.117 0.000 0.000 77 I CA 0.008 61.270 61.300 -0.064 0.000 0.000 77 I CB 0.730 38.733 38.000 0.005 0.000 0.000 77 I HN 0.143 nan 8.210 nan 0.000 0.000 78 K N 1.049 nan 120.400 nan 0.000 0.000 78 K HA 0.280 4.600 4.320 -0.000 0.000 0.000 78 K C -0.176 176.236 176.600 -0.312 0.000 0.000 78 K CA -0.607 55.541 56.287 -0.230 0.000 0.000 78 K CB 0.512 32.888 32.500 -0.206 0.000 0.000 78 K HN 0.247 nan 8.250 nan 0.000 0.000 79 E N 0.251 120.168 120.200 -0.472 0.000 2.110 79 E HA 0.099 4.449 4.350 -0.000 0.000 0.194 79 E C 1.701 178.068 176.600 -0.388 0.000 0.944 79 E CA 0.511 56.591 56.400 -0.533 0.000 0.899 79 E CB 0.196 29.322 29.700 -0.957 0.000 0.907 79 E HN 0.550 nan 8.360 nan 0.000 0.473 80 L N 0.984 121.991 121.223 -0.361 0.000 2.633 80 L HA 0.082 4.422 4.340 -0.000 0.000 0.235 80 L C 1.094 177.944 176.870 -0.034 0.000 1.163 80 L CA 0.550 55.298 54.840 -0.154 0.000 0.859 80 L CB -1.163 40.855 42.059 -0.069 0.000 0.973 80 L HN 0.177 nan 8.230 nan 0.000 0.451 81 G N 0.748 109.509 108.800 -0.064 0.000 2.756 81 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.678 81 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.678 81 G C 0.095 175.021 174.900 0.044 0.000 1.349 81 G CA -0.370 44.722 45.100 -0.013 0.000 0.847 81 G HN 0.345 nan 8.290 nan 0.000 0.548 82 E N 0.268 120.485 120.200 0.029 0.000 2.526 82 E HA 0.075 4.425 4.350 -0.000 0.000 0.198 82 E C 1.121 177.748 176.600 0.044 0.000 1.091 82 E CA 1.094 57.518 56.400 0.040 0.000 0.880 82 E CB 0.161 29.871 29.700 0.018 0.000 0.873 82 E HN 0.598 nan 8.360 nan 0.000 0.527 83 E N -0.484 119.748 120.200 0.053 0.000 2.722 83 E HA 0.075 4.425 4.350 -0.000 0.000 0.179 83 E C 0.329 176.953 176.600 0.040 0.000 0.918 83 E CA -0.320 56.092 56.400 0.021 0.000 1.334 83 E CB 0.880 30.584 29.700 0.008 0.000 1.064 83 E HN 0.162 nan 8.360 nan 0.000 0.513 84 G N 1.483 110.360 108.800 0.128 0.000 2.614 84 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.229 84 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.229 84 G C -0.032 174.972 174.900 0.174 0.000 1.232 84 G CA 0.156 45.371 45.100 0.192 0.000 0.857 84 G HN 0.066 nan 8.290 nan 0.000 0.560 85 D N 0.565 121.084 120.400 0.199 0.000 2.545 85 D HA 0.374 5.014 4.640 -0.000 0.000 0.227 85 D C -0.262 176.324 176.300 0.477 0.000 1.150 85 D CA 0.085 54.234 54.000 0.250 0.000 1.046 85 D CB -0.526 40.378 40.800 0.174 0.000 1.098 85 D HN 0.432 nan 8.370 nan 0.000 0.502 86 Y N -0.686 119.751 120.300 0.227 0.000 2.689 86 Y HA 0.537 5.087 4.550 -0.000 0.000 0.333 86 Y C -1.890 173.952 175.900 -0.098 0.000 1.208 86 Y CA -1.433 56.652 58.100 -0.026 0.000 1.055 86 Y CB 1.011 39.455 38.460 -0.027 0.000 1.304 86 Y HN 0.045 nan 8.280 nan 0.000 0.455 87 K N 2.945 123.258 120.400 -0.145 0.000 2.571 87 K HA 0.585 4.905 4.320 -0.000 0.000 0.252 87 K C -2.071 174.698 176.600 0.280 0.000 0.956 87 K CA -0.862 55.374 56.287 -0.085 0.000 0.822 87 K CB 2.506 34.916 32.500 -0.150 0.000 1.286 87 K HN 0.999 nan 8.250 nan 0.000 0.439 88 M N 1.840 121.635 119.600 0.325 0.000 2.602 88 M HA 0.480 4.960 4.480 -0.000 0.000 0.312 88 M C -1.465 175.032 176.300 0.329 0.000 1.181 88 M CA -0.130 55.383 55.300 0.355 0.000 0.910 88 M CB 2.759 35.568 32.600 0.347 0.000 1.723 88 M HN 0.802 nan 8.290 nan 0.000 0.459 89 T N 3.906 118.672 114.554 0.354 0.000 2.921 89 T HA 0.458 4.808 4.350 -0.000 0.000 0.297 89 T C -1.499 173.329 174.700 0.213 0.000 1.013 89 T CA -0.581 61.689 62.100 0.283 0.000 0.990 89 T CB 1.562 70.605 68.868 0.291 0.000 1.023 89 T HN 0.604 nan 8.240 nan 0.000 0.447 90 L N 4.748 126.008 121.223 0.063 0.000 2.287 90 L HA 0.423 4.763 4.340 -0.000 0.000 0.280 90 L C 1.508 178.292 176.870 -0.144 0.000 1.055 90 L CA -0.402 54.248 54.840 -0.317 0.000 0.863 90 L CB 0.228 41.999 42.059 -0.481 0.000 1.245 90 L HN 0.601 nan 8.230 nan 0.000 0.432 91 R N 1.677 122.117 120.500 -0.100 0.000 2.316 91 R HA 0.104 4.444 4.340 -0.000 0.000 0.202 91 R C -0.144 176.234 176.300 0.130 0.000 1.029 91 R CA 0.179 56.325 56.100 0.077 0.000 1.018 91 R CB -0.286 30.060 30.300 0.076 0.000 0.888 91 R HN 0.354 nan 8.270 nan 0.000 0.471 92 K N 1.224 121.593 120.400 -0.051 0.000 2.118 92 K HA 0.372 4.692 4.320 -0.000 0.000 0.254 92 K C -0.879 175.674 176.600 -0.079 0.000 0.961 92 K CA -0.670 55.634 56.287 0.028 0.000 0.876 92 K CB 1.024 33.482 32.500 -0.070 0.000 1.077 92 K HN -0.136 nan 8.250 nan 0.000 0.440 93 F N 1.960 121.849 119.950 -0.102 0.000 2.540 93 F HA 0.289 4.816 4.527 -0.000 0.000 0.317 93 F C -1.825 173.731 175.800 -0.408 0.000 1.104 93 F CA -2.433 55.427 58.000 -0.233 0.000 0.913 93 F CB 1.818 40.540 39.000 -0.462 0.000 1.170 93 F HN 0.268 nan 8.300 nan 0.000 0.450 94 P HA 0.071 nan 4.420 nan 0.000 0.256 94 P C 0.118 177.352 177.300 -0.109 0.000 1.688 94 P CA 0.241 63.285 63.100 -0.093 0.000 1.162 94 P CB 0.048 31.724 31.700 -0.039 0.000 1.870 95 H N 0.415 119.528 119.070 0.071 0.000 2.448 95 H HA 0.017 4.573 4.556 -0.000 0.000 0.292 95 H C 0.958 176.303 175.328 0.029 0.000 1.035 95 H CA 0.586 56.657 56.048 0.039 0.000 1.349 95 H CB 0.091 29.875 29.762 0.036 0.000 1.425 95 H HN 0.375 nan 8.280 nan 0.000 0.539 96 Q N 1.814 121.706 119.800 0.154 0.000 2.297 96 Q HA 0.177 4.517 4.340 -0.000 0.000 0.267 96 Q C -0.792 175.271 176.000 0.105 0.000 1.006 96 Q CA -0.098 55.785 55.803 0.133 0.000 0.896 96 Q CB 0.623 29.435 28.738 0.123 0.000 1.186 96 Q HN -0.051 nan 8.270 nan 0.000 0.392 97 V N 6.303 126.312 119.914 0.158 0.000 2.546 97 V HA 0.337 4.457 4.120 -0.000 0.000 0.284 97 V C 0.022 176.248 176.094 0.219 0.000 1.050 97 V CA -0.516 61.883 62.300 0.165 0.000 0.981 97 V CB 0.863 32.785 31.823 0.164 0.000 0.990 97 V HN 0.712 nan 8.190 nan 0.000 0.474 98 L N 5.617 126.880 121.223 0.068 0.000 2.334 98 L HA 0.707 5.047 4.340 -0.000 0.000 0.276 98 L C 0.142 177.022 176.870 0.017 0.000 1.014 98 L CA -0.746 54.090 54.840 -0.006 0.000 0.815 98 L CB 1.641 43.498 42.059 -0.335 0.000 1.268 98 L HN 0.610 nan 8.230 nan 0.000 0.428 99 R N 1.006 121.539 120.500 0.055 0.000 3.006 99 R HA 0.757 5.097 4.340 -0.000 0.000 0.235 99 R C -1.075 175.294 176.300 0.114 0.000 1.362 99 R CA -0.988 55.112 56.100 -0.000 0.000 1.067 99 R CB 1.781 31.936 30.300 -0.241 0.000 1.396 99 R HN 0.611 nan 8.270 nan 0.000 0.504 100 E N 0.735 120.948 120.200 0.022 0.000 2.522 100 E HA 0.045 4.395 4.350 -0.000 0.000 0.315 100 E C -1.659 174.933 176.600 -0.013 0.000 0.917 100 E CA -0.462 55.963 56.400 0.041 0.000 0.796 100 E CB 1.133 30.903 29.700 0.117 0.000 1.323 100 E HN 0.505 nan 8.360 nan 0.000 0.397 101 N N 4.565 123.242 118.700 -0.038 0.000 2.819 101 N HA 0.046 4.786 4.740 -0.000 0.000 0.284 101 N C -0.668 174.840 175.510 -0.005 0.000 1.196 101 N CA 0.062 53.096 53.050 -0.026 0.000 1.114 101 N CB 0.177 38.643 38.487 -0.035 0.000 1.437 101 N HN 0.438 nan 8.380 nan 0.000 0.518 115 G N 2.000 110.806 108.800 0.010 0.000 2.446 115 G HA2 0.152 4.112 3.960 -0.000 0.000 0.202 115 G HA3 0.152 4.112 3.960 -0.000 0.000 0.202 115 G C 0.836 175.740 174.900 0.007 0.000 1.842 115 G CA 0.080 45.184 45.100 0.006 0.000 0.703 115 G HN 0.383 nan 8.290 nan 0.000 0.731 116 M N 0.746 120.350 119.600 0.008 0.000 2.313 116 M HA 0.366 4.846 4.480 -0.000 0.000 0.273 116 M C 0.926 177.237 176.300 0.017 0.000 1.049 116 M CA -0.312 54.994 55.300 0.009 0.000 1.004 116 M CB 0.159 32.762 32.600 0.005 0.000 1.461 116 M HN 0.237 nan 8.290 nan 0.000 0.514 117 R N 1.676 122.186 120.500 0.017 0.000 2.401 117 R HA 0.369 4.709 4.340 -0.000 0.000 0.299 117 R C 0.133 176.451 176.300 0.031 0.000 1.064 117 R CA 0.740 56.852 56.100 0.021 0.000 1.000 117 R CB 0.334 30.645 30.300 0.017 0.000 0.973 117 R HN 0.277 nan 8.270 nan 0.000 0.438 118 A N 3.189 126.032 122.820 0.038 0.000 2.136 118 A HA -0.190 4.130 4.320 -0.000 0.000 0.274 118 A C 0.722 178.349 177.584 0.072 0.000 1.388 118 A CA 0.869 52.940 52.037 0.056 0.000 0.741 118 A CB -1.622 17.407 19.000 0.048 0.000 1.173 118 A HN 1.033 nan 8.150 nan 0.000 0.329 119 A N 1.415 124.284 122.820 0.082 0.000 2.348 119 A HA 0.511 4.831 4.320 -0.000 0.000 0.224 119 A C 0.460 178.097 177.584 0.089 0.000 1.227 119 A CA 0.247 52.324 52.037 0.067 0.000 0.885 119 A CB 0.001 19.022 19.000 0.035 0.000 0.933 119 A HN 1.637 nan 8.150 nan 0.000 0.506 120 F N 1.875 121.822 119.950 -0.005 0.000 2.593 120 F HA 0.356 4.883 4.527 -0.000 0.000 0.393 120 F C 1.219 177.022 175.800 0.004 0.000 1.037 120 F CA 0.136 58.130 58.000 -0.010 0.000 1.195 120 F CB 0.228 39.226 39.000 -0.003 0.000 1.034 120 F HN 0.185 nan 8.300 nan 0.000 0.552 121 G N 5.748 114.303 108.800 -0.409 0.000 2.636 121 G HA2 0.244 4.204 3.960 -0.000 0.000 0.246 121 G HA3 0.244 4.204 3.960 -0.000 0.000 0.246 121 G C -0.865 173.957 174.900 -0.130 0.000 1.216 121 G CA -0.849 44.116 45.100 -0.224 0.000 0.854 121 G HN 0.857 nan 8.290 nan 0.000 0.572 122 K N -0.120 120.271 120.400 -0.014 0.000 2.098 122 K HA 0.500 4.820 4.320 -0.000 0.000 0.261 122 K C -0.185 176.439 176.600 0.041 0.000 0.987 122 K CA -0.814 55.504 56.287 0.051 0.000 0.916 122 K CB 1.531 34.066 32.500 0.058 0.000 1.039 122 K HN 0.298 nan 8.250 nan 0.000 0.455 123 I N 2.846 123.465 120.570 0.081 0.000 2.618 123 I HA -0.095 4.075 4.170 -0.000 0.000 0.284 123 I C 1.030 177.175 176.117 0.047 0.000 1.146 123 I CA -0.139 61.209 61.300 0.080 0.000 1.425 123 I CB 1.046 39.111 38.000 0.108 0.000 1.383 123 I HN 0.717 nan 8.210 nan 0.000 0.562 124 V N 2.105 122.033 119.914 0.024 0.000 3.431 124 V HA 0.636 4.756 4.120 -0.000 0.000 0.255 124 V C 0.554 176.638 176.094 -0.016 0.000 1.403 124 V CA 0.567 62.873 62.300 0.010 0.000 1.101 124 V CB 0.194 32.031 31.823 0.022 0.000 0.891 124 V HN 0.834 nan 8.190 nan 0.000 0.446 125 G N 0.451 109.214 108.800 -0.062 0.000 2.634 125 G HA2 0.621 4.581 3.960 -0.000 0.000 0.309 125 G HA3 0.621 4.581 3.960 -0.000 0.000 0.309 125 G C -0.940 173.891 174.900 -0.116 0.000 1.299 125 G CA 0.184 45.243 45.100 -0.068 0.000 0.798 125 G HN 0.865 nan 8.290 nan 0.000 0.490 126 T N -2.954 111.509 114.554 -0.151 0.000 2.933 126 T HA 0.881 5.231 4.350 -0.000 0.000 0.305 126 T C -0.452 174.233 174.700 -0.025 0.000 1.092 126 T CA 0.112 62.137 62.100 -0.126 0.000 1.008 126 T CB 1.712 70.444 68.868 -0.228 0.000 1.102 126 T HN 2.098 nan 8.240 nan 0.000 0.469 127 A N 1.200 124.020 122.820 0.000 0.000 2.532 127 A HA 1.014 5.334 4.320 -0.000 0.000 0.290 127 A C -0.755 176.848 177.584 0.031 0.000 1.143 127 A CA -0.843 51.211 52.037 0.029 0.000 0.728 127 A CB 1.375 20.393 19.000 0.030 0.000 1.317 127 A HN 1.752 nan 8.150 nan 0.000 0.414 128 A N 0.812 123.647 122.820 0.025 0.000 2.318 128 A HA 0.678 4.998 4.320 -0.000 0.000 0.317 128 A C -0.159 177.449 177.584 0.039 0.000 1.159 128 A CA -0.612 51.440 52.037 0.025 0.000 0.799 128 A CB 0.530 19.523 19.000 -0.012 0.000 1.194 128 A HN 0.720 nan 8.150 nan 0.000 0.479 129 R N 1.347 121.884 120.500 0.063 0.000 2.298 129 R HA 0.459 4.799 4.340 -0.000 0.000 0.310 129 R C -1.088 175.237 176.300 0.042 0.000 1.068 129 R CA -0.158 55.976 56.100 0.056 0.000 0.957 129 R CB 1.059 31.401 30.300 0.069 0.000 1.003 129 R HN 0.436 nan 8.270 nan 0.000 0.454 130 V N 4.082 124.012 119.914 0.027 0.000 2.483 130 V HA 0.153 4.273 4.120 -0.000 0.000 0.297 130 V C -0.196 175.906 176.094 0.014 0.000 1.027 130 V CA -1.073 61.235 62.300 0.014 0.000 0.855 130 V CB 1.668 33.488 31.823 -0.006 0.000 0.995 130 V HN 0.612 nan 8.190 nan 0.000 0.424 131 Q N 2.508 122.317 119.800 0.016 0.000 2.340 131 Q HA 0.578 4.918 4.340 -0.000 0.000 0.249 131 Q C 0.495 176.499 176.000 0.007 0.000 0.957 131 Q CA -0.178 55.633 55.803 0.014 0.000 0.882 131 Q CB 1.584 30.332 28.738 0.017 0.000 1.235 131 Q HN 0.926 nan 8.270 nan 0.000 0.439 132 A N 0.662 123.485 122.820 0.005 0.000 2.547 132 A HA 0.368 4.688 4.320 -0.000 0.000 0.233 132 A C 1.284 178.868 177.584 0.001 0.000 1.067 132 A CA 0.928 52.966 52.037 0.000 0.000 0.763 132 A CB -0.470 18.529 19.000 -0.001 0.000 1.007 132 A HN 1.046 nan 8.150 nan 0.000 0.506 133 G N 0.392 109.191 108.800 -0.002 0.000 2.234 133 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 133 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 133 G C 0.224 175.126 174.900 0.002 0.000 0.987 133 G CA 0.695 45.795 45.100 0.001 0.000 0.625 133 G HN 0.919 nan 8.290 nan 0.000 0.532 134 E N 0.548 120.748 120.200 -0.000 0.000 2.392 134 E HA 0.363 4.713 4.350 -0.000 0.000 0.256 134 E C 0.293 176.885 176.600 -0.014 0.000 1.145 134 E CA -0.158 56.241 56.400 -0.002 0.000 0.929 134 E CB 0.314 30.014 29.700 -0.001 0.000 0.998 134 E HN 0.530 nan 8.360 nan 0.000 0.442 135 Q N 1.620 121.410 119.800 -0.015 0.000 2.303 135 Q HA 0.121 4.461 4.340 -0.000 0.000 0.257 135 Q C 0.313 176.267 176.000 -0.077 0.000 0.941 135 Q CA -0.302 55.481 55.803 -0.034 0.000 0.931 135 Q CB 1.431 30.162 28.738 -0.011 0.000 1.215 135 Q HN 0.381 nan 8.270 nan 0.000 0.437 136 L N 2.716 123.866 121.223 -0.122 0.000 2.145 136 L HA 0.261 4.601 4.340 -0.000 0.000 0.201 136 L C -0.421 176.171 176.870 -0.462 0.000 1.075 136 L CA 1.652 56.332 54.840 -0.267 0.000 0.773 136 L CB 0.378 42.307 42.059 -0.218 0.000 0.936 136 L HN 0.480 nan 8.230 nan 0.000 0.451 137 F N -1.414 118.404 119.950 -0.220 0.000 2.598 137 F HA 0.598 5.125 4.527 -0.000 0.000 0.327 137 F C -0.147 175.552 175.800 -0.168 0.000 1.057 137 F CA -0.699 57.172 58.000 -0.214 0.000 0.957 137 F CB 1.966 40.727 39.000 -0.399 0.000 1.278 137 F HN -0.426 nan 8.300 nan 0.000 0.484 138 T N 1.219 115.904 114.554 0.218 0.000 3.237 138 T HA 0.668 5.018 4.350 -0.000 0.000 0.319 138 T C -1.072 173.642 174.700 0.023 0.000 1.037 138 T CA -0.661 61.487 62.100 0.079 0.000 1.048 138 T CB 1.423 70.255 68.868 -0.059 0.000 1.081 138 T HN 0.772 nan 8.240 nan 0.000 0.455 139 A N 2.699 125.494 122.820 -0.043 0.000 2.322 139 A HA 0.961 5.281 4.320 -0.000 0.000 0.327 139 A C -1.780 175.473 177.584 -0.552 0.000 1.134 139 A CA -0.723 51.225 52.037 -0.148 0.000 0.831 139 A CB 1.012 19.934 19.000 -0.130 0.000 1.288 139 A HN 0.797 nan 8.150 nan 0.000 0.472 140 Y N -0.523 119.715 120.300 -0.104 0.000 2.361 140 Y HA 0.506 5.056 4.550 -0.000 0.000 0.328 140 Y C 0.256 175.894 175.900 -0.437 0.000 1.044 140 Y CA -0.764 57.196 58.100 -0.234 0.000 1.085 140 Y CB 1.715 39.971 38.460 -0.340 0.000 1.194 140 Y HN 1.048 nan 8.280 nan 0.000 0.438 141 C N 0.244 119.561 119.300 0.028 0.000 3.336 141 C HA 0.671 5.131 4.460 -0.000 0.000 0.352 141 C C -1.043 174.186 174.990 0.397 0.000 1.567 141 C CA -1.016 58.127 59.018 0.209 0.000 1.328 141 C CB 1.620 29.422 27.740 0.102 0.000 1.922 141 C HN 0.762 nan 8.230 nan 0.000 0.439 142 N N 0.501 119.396 118.700 0.324 0.000 2.492 142 N HA 0.353 5.093 4.740 -0.000 0.000 0.289 142 N C 1.190 176.773 175.510 0.122 0.000 1.133 142 N CA -0.479 52.694 53.050 0.205 0.000 0.961 142 N CB 1.699 40.278 38.487 0.153 0.000 1.186 142 N HN 0.632 nan 8.380 nan 0.000 0.493 143 V N 1.237 121.202 119.914 0.084 0.000 2.636 143 V HA -0.261 3.859 4.120 -0.000 0.000 0.258 143 V C 1.904 178.017 176.094 0.032 0.000 1.092 143 V CA 1.715 64.044 62.300 0.049 0.000 1.110 143 V CB -0.622 31.223 31.823 0.036 0.000 0.685 143 V HN 0.622 nan 8.190 nan 0.000 0.481 144 E N 0.377 120.605 120.200 0.047 0.000 2.006 144 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 144 E C 1.131 177.750 176.600 0.033 0.000 0.993 144 E CA 1.283 57.706 56.400 0.038 0.000 0.808 144 E CB -0.263 29.474 29.700 0.061 0.000 0.764 144 E HN 0.617 nan 8.360 nan 0.000 0.449 145 D N 0.621 121.076 120.400 0.093 0.000 2.494 145 D HA 0.071 4.711 4.640 -0.000 0.000 0.249 145 D C 0.804 177.118 176.300 0.022 0.000 1.223 145 D CA 0.125 54.209 54.000 0.140 0.000 0.865 145 D CB 0.279 41.178 40.800 0.164 0.000 0.974 145 D HN 0.130 nan 8.370 nan 0.000 0.491 146 A N 0.463 123.263 122.820 -0.033 0.000 1.975 146 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 146 A C 1.960 179.473 177.584 -0.118 0.000 1.170 146 A CA 0.591 52.591 52.037 -0.063 0.000 0.656 146 A CB 0.180 19.159 19.000 -0.036 0.000 0.821 146 A HN -0.020 nan 8.150 nan 0.000 0.449 147 E N -0.471 119.624 120.200 -0.175 0.000 2.435 147 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 147 E C 1.277 177.742 176.600 -0.224 0.000 1.029 147 E CA 0.387 56.662 56.400 -0.209 0.000 0.865 147 E CB -0.228 29.326 29.700 -0.244 0.000 0.833 147 E HN 0.675 nan 8.360 nan 0.000 0.510 148 H N -0.158 118.854 119.070 -0.096 0.000 2.415 148 H HA 0.021 4.577 4.556 -0.000 0.000 0.297 148 H C 2.191 177.424 175.328 -0.159 0.000 1.048 148 H CA 0.748 56.742 56.048 -0.090 0.000 1.365 148 H CB -0.183 29.498 29.762 -0.134 0.000 1.421 148 H HN 0.017 nan 8.280 nan 0.000 0.533 149 V N 1.435 121.255 119.914 -0.157 0.000 2.427 149 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 149 V C 1.948 177.703 176.094 -0.565 0.000 1.051 149 V CA 1.621 63.656 62.300 -0.442 0.000 1.048 149 V CB -0.212 31.307 31.823 -0.507 0.000 0.666 149 V HN 0.241 nan 8.190 nan 0.000 0.456 150 K N -0.318 119.888 120.400 -0.323 0.000 2.147 150 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 150 K C 2.124 178.629 176.600 -0.157 0.000 1.049 150 K CA 1.635 57.801 56.287 -0.202 0.000 0.936 150 K CB -0.115 32.323 32.500 -0.103 0.000 0.722 150 K HN 0.405 nan 8.250 nan 0.000 0.446 151 E N 0.804 120.913 120.200 -0.151 0.000 2.216 151 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 151 E C 1.612 178.048 176.600 -0.274 0.000 0.988 151 E CA 0.978 57.272 56.400 -0.178 0.000 0.834 151 E CB -0.002 29.637 29.700 -0.102 0.000 0.772 151 E HN 0.276 nan 8.360 nan 0.000 0.479 152 A N -0.201 122.491 122.820 -0.214 0.000 1.897 152 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 152 A C 2.184 179.694 177.584 -0.123 0.000 1.181 152 A CA 0.960 52.877 52.037 -0.199 0.000 0.620 152 A CB -0.879 18.008 19.000 -0.188 0.000 0.821 152 A HN 0.383 nan 8.150 nan 0.000 0.443 153 F N -0.612 119.169 119.950 -0.281 0.000 2.171 153 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 153 F C 2.687 178.204 175.800 -0.472 0.000 1.090 153 F CA 1.024 58.841 58.000 -0.305 0.000 1.293 153 F CB -0.098 38.801 39.000 -0.168 0.000 1.013 153 F HN 0.214 nan 8.300 nan 0.000 0.486 154 R N 1.132 121.431 120.500 -0.336 0.000 2.091 154 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 154 R C 2.194 177.977 176.300 -0.861 0.000 1.136 154 R CA 1.309 56.908 56.100 -0.834 0.000 0.959 154 R CB -0.192 29.858 30.300 -0.417 0.000 0.856 154 R HN 0.249 nan 8.270 nan 0.000 0.437 155 R N -0.440 119.782 120.500 -0.463 0.000 2.148 155 R HA -0.026 4.314 4.340 -0.000 0.000 0.223 155 R C 2.206 178.345 176.300 -0.268 0.000 1.088 155 R CA 1.016 56.919 56.100 -0.329 0.000 0.985 155 R CB -0.151 29.982 30.300 -0.279 0.000 0.880 155 R HN 0.225 nan 8.270 nan 0.000 0.451 156 A N 1.484 124.135 122.820 -0.281 0.000 1.872 156 A HA -0.174 4.146 4.320 -0.000 0.000 0.214 156 A C 1.854 179.400 177.584 -0.064 0.000 1.187 156 A CA 1.049 52.966 52.037 -0.200 0.000 0.614 156 A CB -0.661 18.149 19.000 -0.317 0.000 0.826 156 A HN 0.505 nan 8.150 nan 0.000 0.442 157 Y N -0.357 119.918 120.300 -0.041 0.000 2.680 157 Y HA 0.124 4.674 4.550 -0.000 0.000 0.303 157 Y C 1.180 177.070 175.900 -0.016 0.000 1.166 157 Y CA 0.059 58.147 58.100 -0.020 0.000 1.344 157 Y CB -1.192 37.257 38.460 -0.019 0.000 1.002 157 Y HN 0.231 nan 8.280 nan 0.000 0.537 158 N N 0.935 119.756 118.700 0.202 0.000 2.336 158 N HA 0.013 4.753 4.740 -0.000 0.000 0.189 158 N C 0.473 176.028 175.510 0.076 0.000 1.113 158 N CA 0.322 53.469 53.050 0.163 0.000 0.858 158 N CB 0.148 38.668 38.487 0.056 0.000 0.970 158 N HN 0.540 nan 8.380 nan 0.000 0.471 159 K N 0.478 120.914 120.400 0.061 0.000 2.469 159 K HA 0.269 4.589 4.320 -0.000 0.000 0.204 159 K C 0.443 177.071 176.600 0.047 0.000 1.047 159 K CA 0.009 56.318 56.287 0.036 0.000 1.072 159 K CB 1.107 33.612 32.500 0.008 0.000 0.863 159 K HN 0.163 nan 8.250 nan 0.000 0.530 160 I N -4.267 116.345 120.570 0.070 0.000 3.264 160 I HA 0.384 4.554 4.170 -0.000 0.000 0.309 160 I C 0.778 176.924 176.117 0.048 0.000 1.099 160 I CA -0.892 60.444 61.300 0.061 0.000 0.989 160 I CB 1.767 39.814 38.000 0.079 0.000 1.250 160 I HN -0.313 nan 8.210 nan 0.000 0.478 161 T N 0.491 115.066 114.554 0.035 0.000 2.852 161 T HA 0.157 4.507 4.350 -0.000 0.000 0.256 161 T C -1.626 173.079 174.700 0.007 0.000 1.038 161 T CA 0.746 62.860 62.100 0.023 0.000 1.141 161 T CB -0.934 67.948 68.868 0.023 0.000 0.869 161 T HN 0.612 nan 8.240 nan 0.000 0.439 162 P HA 0.401 nan 4.420 nan 0.000 0.277 162 P C -0.689 176.580 177.300 -0.050 0.000 1.240 162 P CA -0.118 62.970 63.100 -0.019 0.000 0.798 162 P CB 0.911 32.604 31.700 -0.012 0.000 0.979 163 S N 0.307 115.955 115.700 -0.087 0.000 2.585 163 S HA 0.302 4.772 4.470 -0.000 0.000 0.273 163 S C 0.242 174.754 174.600 -0.147 0.000 1.339 163 S CA -0.212 57.886 58.200 -0.170 0.000 1.028 163 S CB -0.044 63.062 63.200 -0.157 0.000 0.906 163 S HN 0.544 nan 8.310 nan 0.000 0.528 164 C N 1.401 120.564 119.300 -0.228 0.000 2.971 164 C HA 0.663 5.123 4.460 -0.000 0.000 0.310 164 C C -0.215 174.734 174.990 -0.069 0.000 1.285 164 C CA -1.127 57.835 59.018 -0.094 0.000 1.593 164 C CB 1.464 29.222 27.740 0.029 0.000 2.076 164 C HN 0.821 nan 8.230 nan 0.000 0.472 165 R N 0.832 121.335 120.500 0.005 0.000 2.534 165 R HA 0.611 4.951 4.340 -0.000 0.000 0.301 165 R C -1.287 175.064 176.300 0.084 0.000 0.961 165 R CA -0.401 55.720 56.100 0.035 0.000 0.871 165 R CB 1.293 31.604 30.300 0.017 0.000 1.170 165 R HN 0.622 nan 8.270 nan 0.000 0.446 166 I N 3.354 124.005 120.570 0.136 0.000 2.268 166 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 166 I C 0.295 176.494 176.117 0.137 0.000 1.125 166 I CA -0.257 61.157 61.300 0.191 0.000 1.236 166 I CB 0.325 38.480 38.000 0.258 0.000 1.469 166 I HN 0.331 nan 8.210 nan 0.000 0.512 167 K N 5.012 125.476 120.400 0.106 0.000 2.249 167 K HA 0.403 4.723 4.320 -0.000 0.000 0.280 167 K C -0.749 175.899 176.600 0.080 0.000 1.033 167 K CA -0.446 55.886 56.287 0.075 0.000 0.946 167 K CB 1.387 33.918 32.500 0.052 0.000 1.005 167 K HN 0.241 nan 8.250 nan 0.000 0.469 168 V N 4.614 124.563 119.914 0.058 0.000 2.364 168 V HA 0.041 4.161 4.120 -0.000 0.000 0.272 168 V C 0.932 177.051 176.094 0.042 0.000 1.036 168 V CA -0.205 62.123 62.300 0.046 0.000 0.880 168 V CB 0.940 32.783 31.823 0.034 0.000 0.991 168 V HN 0.947 nan 8.190 nan 0.000 0.460 169 E N 4.577 124.802 120.200 0.041 0.000 2.075 169 E HA 0.071 4.421 4.350 -0.000 0.000 0.190 169 E C 1.052 177.683 176.600 0.053 0.000 0.969 169 E CA 1.012 57.439 56.400 0.045 0.000 0.815 169 E CB 0.314 30.041 29.700 0.045 0.000 0.776 169 E HN 0.576 nan 8.360 nan 0.000 0.457 170 R N -0.173 120.363 120.500 0.060 0.000 2.505 170 R HA 0.538 4.878 4.340 -0.000 0.000 0.284 170 R C -0.938 175.400 176.300 0.063 0.000 1.324 170 R CA 0.103 56.245 56.100 0.071 0.000 1.432 170 R CB 1.362 31.725 30.300 0.105 0.000 1.107 170 R HN 0.107 nan 8.270 nan 0.000 0.587 171 G N 1.145 109.973 108.800 0.048 0.000 2.354 171 G HA2 0.091 4.051 3.960 -0.000 0.000 0.285 171 G HA3 0.091 4.051 3.960 -0.000 0.000 0.285 171 G C -0.100 174.819 174.900 0.031 0.000 1.390 171 G CA -0.351 44.773 45.100 0.040 0.000 1.231 171 G HN 0.254 nan 8.290 nan 0.000 0.603 172 E N 1.102 121.320 120.200 0.030 0.000 2.501 172 E HA 0.076 4.426 4.350 -0.000 0.000 0.200 172 E C 0.170 176.782 176.600 0.019 0.000 1.016 172 E CA 0.060 56.474 56.400 0.024 0.000 0.921 172 E CB 1.194 30.909 29.700 0.025 0.000 1.034 172 E HN 0.531 nan 8.360 nan 0.000 0.468 173 E N 0.972 121.183 120.200 0.019 0.000 2.368 173 E HA 0.203 4.553 4.350 -0.000 0.000 0.283 173 E C -0.391 176.213 176.600 0.007 0.000 1.476 173 E CA -0.100 56.308 56.400 0.014 0.000 1.786 173 E CB 0.001 29.710 29.700 0.016 0.000 1.518 173 E HN 0.005 nan 8.360 nan 0.000 0.456 174 L N 0.000 121.227 121.223 0.007 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.842 54.840 0.004 0.000 0.813 174 L CB 0.000 42.062 42.059 0.004 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502