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 3ccj_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 0.000 176.656 176.600 0.093 0.000 0.988 4 K CA 0.000 56.345 56.287 0.096 0.000 0.838 4 K CB 0.000 32.593 32.500 0.155 0.000 1.064 5 P HA 0.216 nan 4.420 nan 0.000 0.271 5 P C 0.384 177.718 177.300 0.057 0.000 1.216 5 P CA -0.146 62.977 63.100 0.038 0.000 0.771 5 P CB 0.656 32.356 31.700 0.001 0.000 0.864 6 A N 2.583 125.445 122.820 0.071 0.000 2.076 6 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 6 A C 2.158 179.768 177.584 0.044 0.000 1.160 6 A CA 1.808 53.904 52.037 0.097 0.000 0.653 6 A CB -1.347 17.701 19.000 0.079 0.000 0.801 6 A HN 0.642 nan 8.150 nan 0.000 0.455 7 S N -0.024 115.672 115.700 -0.005 0.000 2.407 7 S HA -0.268 4.202 4.470 -0.000 0.000 0.235 7 S C 1.841 176.370 174.600 -0.118 0.000 1.036 7 S CA 1.903 60.075 58.200 -0.045 0.000 1.013 7 S CB -0.726 62.445 63.200 -0.048 0.000 0.820 7 S HN 0.575 nan 8.310 nan 0.000 0.476 8 M N -0.445 119.026 119.600 -0.215 0.000 2.374 8 M HA 0.058 4.537 4.480 -0.000 0.000 0.264 8 M C 0.663 176.504 176.300 -0.766 0.000 1.067 8 M CA 1.312 56.287 55.300 -0.542 0.000 1.103 8 M CB -0.209 31.921 32.600 -0.785 0.000 1.402 8 M HN 0.474 nan 8.290 nan 0.000 0.444 9 Y N -1.852 118.437 120.300 -0.018 0.000 2.791 9 Y HA 0.214 4.764 4.550 -0.000 0.000 0.263 9 Y C 1.791 177.684 175.900 -0.012 0.000 1.089 9 Y CA -0.667 57.421 58.100 -0.020 0.000 1.253 9 Y CB -0.082 38.367 38.460 -0.019 0.000 1.360 9 Y HN 0.102 nan 8.280 nan 0.000 0.569 10 R N 0.222 120.779 120.500 0.095 0.000 2.148 10 R HA 0.004 4.344 4.340 -0.000 0.000 0.227 10 R C -0.662 175.662 176.300 0.040 0.000 1.103 10 R CA 1.122 57.260 56.100 0.064 0.000 0.983 10 R CB -0.267 30.056 30.300 0.040 0.000 0.874 10 R HN 0.073 nan 8.270 nan 0.000 0.451 11 D N 1.384 121.798 120.400 0.024 0.000 2.229 11 D HA 0.260 4.900 4.640 -0.000 0.000 0.249 11 D C -0.103 176.209 176.300 0.021 0.000 1.027 11 D CA -0.536 53.472 54.000 0.012 0.000 0.923 11 D CB 1.773 42.569 40.800 -0.007 0.000 1.174 11 D HN 0.066 nan 8.370 nan 0.000 0.443 12 I N 1.844 122.425 120.570 0.017 0.000 2.256 12 I HA 0.044 4.214 4.170 -0.000 0.000 0.294 12 I C 0.021 176.143 176.117 0.008 0.000 1.127 12 I CA -0.141 61.171 61.300 0.021 0.000 1.247 12 I CB 0.040 38.053 38.000 0.022 0.000 1.460 12 I HN 0.256 nan 8.210 nan 0.000 0.511 13 D N 5.078 125.480 120.400 0.002 0.000 2.837 13 D HA 0.228 4.868 4.640 -0.000 0.000 0.340 13 D C -0.174 176.112 176.300 -0.022 0.000 1.451 13 D CA -0.434 53.559 54.000 -0.012 0.000 0.798 13 D CB 0.532 41.319 40.800 -0.023 0.000 1.169 13 D HN 0.147 nan 8.370 nan 0.000 0.449 14 K N 0.314 120.707 120.400 -0.012 0.000 2.533 14 K HA 0.527 4.847 4.320 -0.000 0.000 0.272 14 K C -2.800 173.802 176.600 0.004 0.000 0.985 14 K CA -1.365 54.905 56.287 -0.029 0.000 0.876 14 K CB 1.667 34.137 32.500 -0.050 0.000 1.452 14 K HN -0.089 nan 8.250 nan 0.000 0.439 15 P HA 0.156 nan 4.420 nan 0.000 0.275 15 P C -1.012 176.346 177.300 0.097 0.000 1.270 15 P CA -0.457 62.675 63.100 0.053 0.000 0.791 15 P CB 0.327 32.069 31.700 0.069 0.000 1.089 16 A N 0.503 123.387 122.820 0.108 0.000 2.450 16 A HA 0.218 4.538 4.320 -0.000 0.000 0.255 16 A C -1.083 176.637 177.584 0.226 0.000 1.096 16 A CA 0.292 52.406 52.037 0.129 0.000 0.778 16 A CB -0.788 18.259 19.000 0.078 0.000 1.031 16 A HN 0.473 nan 8.150 nan 0.000 0.494 17 Y N 2.931 123.260 120.300 0.050 0.000 2.555 17 Y HA 0.399 4.949 4.550 -0.000 0.000 0.326 17 Y C 1.178 177.124 175.900 0.075 0.000 0.984 17 Y CA 0.043 58.183 58.100 0.067 0.000 1.298 17 Y CB 1.479 39.974 38.460 0.059 0.000 1.094 17 Y HN 0.829 nan 8.280 nan 0.000 0.500 18 T N -0.974 113.528 114.554 -0.087 0.000 3.154 18 T HA 0.153 4.503 4.350 -0.000 0.000 0.258 18 T C 0.528 175.179 174.700 -0.081 0.000 0.899 18 T CA -0.358 61.715 62.100 -0.045 0.000 0.908 18 T CB 0.031 68.909 68.868 0.017 0.000 1.260 18 T HN 0.222 nan 8.240 nan 0.000 0.521 19 R N 3.047 123.505 120.500 -0.071 0.000 3.419 19 R HA 0.133 4.473 4.340 -0.000 0.000 0.236 19 R C 1.004 177.271 176.300 -0.055 0.000 1.375 19 R CA -0.006 56.098 56.100 0.006 0.000 0.977 19 R CB -0.904 29.541 30.300 0.241 0.000 1.121 19 R HN 0.585 nan 8.270 nan 0.000 0.516 20 R N 1.200 121.649 120.500 -0.084 0.000 2.241 20 R HA -0.147 4.192 4.340 -0.000 0.000 0.224 20 R C 1.355 177.572 176.300 -0.139 0.000 1.101 20 R CA 1.317 57.364 56.100 -0.088 0.000 0.995 20 R CB 0.091 30.359 30.300 -0.053 0.000 0.870 20 R HN 0.621 nan 8.270 nan 0.000 0.463 21 E N -0.513 119.537 120.200 -0.250 0.000 2.516 21 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 21 E C 0.416 176.620 176.600 -0.660 0.000 1.069 21 E CA 0.959 57.090 56.400 -0.449 0.000 0.876 21 E CB 0.083 29.439 29.700 -0.573 0.000 0.843 21 E HN 0.545 nan 8.360 nan 0.000 0.530 22 Y N 0.170 120.430 120.300 -0.066 0.000 2.550 22 Y HA 0.330 4.880 4.550 -0.000 0.000 0.275 22 Y C 0.980 176.841 175.900 -0.065 0.000 1.148 22 Y CA -0.708 57.355 58.100 -0.062 0.000 1.200 22 Y CB 0.912 39.331 38.460 -0.068 0.000 1.299 22 Y HN -0.128 nan 8.280 nan 0.000 0.509 23 I N 2.040 122.624 120.570 0.024 0.000 2.342 23 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 23 I C -0.002 176.120 176.117 0.010 0.000 1.010 23 I CA -0.323 60.977 61.300 0.000 0.000 1.308 23 I CB 1.266 39.189 38.000 -0.129 0.000 1.400 23 I HN 0.046 nan 8.210 nan 0.000 0.488 24 T N 0.851 115.430 114.554 0.042 0.000 2.906 24 T HA 0.670 5.020 4.350 -0.000 0.000 0.295 24 T C 0.463 175.192 174.700 0.047 0.000 1.075 24 T CA -0.231 61.887 62.100 0.030 0.000 1.005 24 T CB 1.852 70.732 68.868 0.020 0.000 1.136 24 T HN 1.065 nan 8.240 nan 0.000 0.498 25 G N 1.340 110.162 108.800 0.036 0.000 2.149 25 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.235 25 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.235 25 G C -0.052 174.876 174.900 0.047 0.000 1.018 25 G CA -0.093 45.032 45.100 0.042 0.000 0.728 25 G HN 1.001 nan 8.290 nan 0.000 0.508 26 I N 1.304 121.898 120.570 0.040 0.000 2.396 26 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 26 I C -1.442 174.695 176.117 0.033 0.000 1.056 26 I CA -1.913 59.409 61.300 0.037 0.000 1.365 26 I CB 0.788 38.805 38.000 0.028 0.000 1.407 26 I HN -0.085 nan 8.210 nan 0.000 0.509 27 P HA 0.055 nan 4.420 nan 0.000 0.264 27 P C 0.282 177.629 177.300 0.079 0.000 1.193 27 P CA -0.110 63.024 63.100 0.056 0.000 0.763 27 P CB 0.485 32.222 31.700 0.063 0.000 0.810 28 G N 2.104 110.954 108.800 0.084 0.000 2.491 28 G HA2 0.175 4.135 3.960 -0.000 0.000 0.238 28 G HA3 0.175 4.135 3.960 -0.000 0.000 0.238 28 G C 0.130 175.126 174.900 0.161 0.000 1.277 28 G CA -0.312 44.843 45.100 0.093 0.000 0.851 28 G HN 0.527 nan 8.290 nan 0.000 0.573 29 S N 0.170 115.972 115.700 0.171 0.000 2.549 29 S HA 0.057 4.527 4.470 -0.000 0.000 0.286 29 S C 1.429 176.039 174.600 0.016 0.000 1.314 29 S CA -0.202 58.149 58.200 0.252 0.000 1.062 29 S CB 0.466 63.764 63.200 0.163 0.000 0.865 29 S HN 0.568 nan 8.310 nan 0.000 0.498 30 K N 3.528 123.752 120.400 -0.294 0.000 2.459 30 K HA 0.168 4.488 4.320 -0.000 0.000 0.193 30 K C 0.054 176.536 176.600 -0.196 0.000 1.030 30 K CA 0.270 56.353 56.287 -0.339 0.000 1.026 30 K CB -0.072 32.076 32.500 -0.587 0.000 0.809 30 K HN 0.654 nan 8.250 nan 0.000 0.504 31 I N 1.374 121.860 120.570 -0.140 0.000 2.505 31 I HA -0.078 4.092 4.170 -0.000 0.000 0.287 31 I C 1.355 177.412 176.117 -0.099 0.000 1.104 31 I CA -0.314 60.901 61.300 -0.142 0.000 1.387 31 I CB 1.226 39.112 38.000 -0.191 0.000 1.404 31 I HN 0.095 nan 8.210 nan 0.000 0.528 32 A N 6.262 129.025 122.820 -0.095 0.000 1.855 32 A HA 0.020 4.340 4.320 -0.000 0.000 0.213 32 A C 0.863 178.430 177.584 -0.029 0.000 1.195 32 A CA 1.036 53.045 52.037 -0.047 0.000 0.610 32 A CB 0.036 19.014 19.000 -0.037 0.000 0.837 32 A HN 0.778 nan 8.150 nan 0.000 0.444 33 Q N -3.246 116.514 119.800 -0.067 0.000 2.484 33 Q HA 0.577 4.917 4.340 -0.000 0.000 0.285 33 Q C -0.645 175.277 176.000 -0.130 0.000 1.097 33 Q CA -0.507 55.283 55.803 -0.022 0.000 0.802 33 Q CB 1.716 30.462 28.738 0.014 0.000 1.444 33 Q HN 0.538 nan 8.270 nan 0.000 0.429 34 H N -1.143 117.933 119.070 0.009 0.000 3.205 34 H HA 0.226 4.782 4.556 -0.000 0.000 0.252 34 H C -0.650 174.727 175.328 0.083 0.000 1.015 34 H CA 0.097 56.145 56.048 0.001 0.000 1.192 34 H CB 1.045 30.784 29.762 -0.039 0.000 1.474 34 H HN 0.076 nan 8.280 nan 0.000 0.484 35 K N 1.103 121.610 120.400 0.179 0.000 2.221 35 K HA 0.500 4.820 4.320 -0.000 0.000 0.258 35 K C -0.924 175.724 176.600 0.080 0.000 0.944 35 K CA -0.260 56.108 56.287 0.135 0.000 0.823 35 K CB 2.568 35.135 32.500 0.111 0.000 1.113 35 K HN 0.076 nan 8.250 nan 0.000 0.431 36 M N -0.042 119.592 119.600 0.057 0.000 2.658 36 M HA 0.507 4.987 4.480 -0.000 0.000 0.295 36 M C 0.596 176.784 176.300 -0.187 0.000 1.248 36 M CA -0.071 55.233 55.300 0.007 0.000 0.843 36 M CB 2.385 35.047 32.600 0.102 0.000 1.749 36 M HN 0.853 nan 8.290 nan 0.000 0.464 37 G N 1.209 109.800 108.800 -0.349 0.000 2.527 37 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.262 37 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.262 37 G C -0.598 174.077 174.900 -0.376 0.000 1.153 37 G CA -0.495 44.078 45.100 -0.878 0.000 0.954 37 G HN 0.676 nan 8.290 nan 0.000 0.552 38 R N 1.548 121.860 120.500 -0.313 0.000 2.423 38 R HA 0.324 4.664 4.340 -0.000 0.000 0.293 38 R C 1.340 177.607 176.300 -0.056 0.000 1.196 38 R CA 0.164 56.198 56.100 -0.110 0.000 1.262 38 R CB 0.750 31.030 30.300 -0.032 0.000 1.116 38 R HN 0.702 nan 8.270 nan 0.000 0.566 39 K N 0.778 121.151 120.400 -0.045 0.000 2.574 39 K HA -0.123 4.197 4.320 -0.000 0.000 0.193 39 K C 0.879 177.477 176.600 -0.003 0.000 1.035 39 K CA 0.974 57.252 56.287 -0.015 0.000 0.982 39 K CB 0.301 32.803 32.500 0.003 0.000 0.795 39 K HN 0.446 nan 8.250 nan 0.000 0.491 40 Q N 1.062 120.861 119.800 -0.002 0.000 2.204 40 Q HA 0.037 4.377 4.340 -0.000 0.000 0.198 40 Q C 0.458 176.461 176.000 0.004 0.000 0.946 40 Q CA 0.574 56.377 55.803 0.001 0.000 0.859 40 Q CB 0.239 28.977 28.738 0.000 0.000 0.946 40 Q HN 0.251 nan 8.270 nan 0.000 0.474 41 K N 1.348 121.760 120.400 0.020 0.000 2.168 41 K HA 0.020 4.340 4.320 -0.000 0.000 0.258 41 K C -0.649 175.973 176.600 0.037 0.000 1.010 41 K CA -0.260 56.047 56.287 0.033 0.000 0.929 41 K CB 0.673 33.225 32.500 0.086 0.000 0.998 41 K HN -0.088 nan 8.250 nan 0.000 0.479 42 D N 1.196 121.603 120.400 0.012 0.000 2.312 42 D HA 0.110 4.750 4.640 -0.000 0.000 0.248 42 D C 0.686 176.982 176.300 -0.006 0.000 1.086 42 D CA -0.068 53.921 54.000 -0.019 0.000 0.948 42 D CB 1.669 42.449 40.800 -0.033 0.000 1.162 42 D HN 0.651 nan 8.370 nan 0.000 0.446 43 A N 1.480 124.189 122.820 -0.185 0.000 1.933 43 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 43 A C 1.370 178.897 177.584 -0.095 0.000 1.175 43 A CA 1.505 53.247 52.037 -0.493 0.000 0.628 43 A CB -0.321 18.185 19.000 -0.824 0.000 0.814 43 A HN 0.503 nan 8.150 nan 0.000 0.444 44 D N -0.031 120.352 120.400 -0.028 0.000 2.363 44 D HA -0.010 4.630 4.640 -0.000 0.000 0.220 44 D C 0.512 176.833 176.300 0.034 0.000 0.994 44 D CA 0.532 54.556 54.000 0.040 0.000 0.890 44 D CB -0.010 40.800 40.800 0.018 0.000 0.906 44 D HN 0.288 nan 8.370 nan 0.000 0.530 45 D N -0.597 119.801 120.400 -0.002 0.000 2.352 45 D HA -0.021 4.619 4.640 -0.000 0.000 0.232 45 D C -0.493 175.612 176.300 -0.325 0.000 1.055 45 D CA 0.359 54.266 54.000 -0.155 0.000 0.891 45 D CB 0.106 40.769 40.800 -0.229 0.000 0.897 45 D HN 0.290 nan 8.370 nan 0.000 0.529 46 Y N -0.860 119.467 120.300 0.044 0.000 2.446 46 Y HA 0.279 4.829 4.550 -0.000 0.000 0.345 46 Y C -1.470 174.489 175.900 0.099 0.000 0.984 46 Y CA -2.017 56.138 58.100 0.091 0.000 1.058 46 Y CB 1.905 40.463 38.460 0.163 0.000 1.220 46 Y HN -0.213 nan 8.280 nan 0.000 0.455 47 P HA -0.042 nan 4.420 nan 0.000 0.215 47 P C -0.497 176.900 177.300 0.163 0.000 1.157 47 P CA 0.906 64.096 63.100 0.150 0.000 0.856 47 P CB 0.472 32.238 31.700 0.109 0.000 0.786 48 V N 0.742 120.769 119.914 0.189 0.000 2.532 48 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 48 V C -0.096 176.087 176.094 0.147 0.000 1.041 48 V CA -0.405 61.979 62.300 0.140 0.000 0.926 48 V CB 1.522 33.402 31.823 0.095 0.000 0.992 48 V HN 0.014 nan 8.190 nan 0.000 0.457 49 Q N 4.870 124.725 119.800 0.092 0.000 2.444 49 Q HA 0.512 4.852 4.340 -0.000 0.000 0.251 49 Q C -1.841 174.147 176.000 -0.020 0.000 0.939 49 Q CA -0.327 55.475 55.803 -0.001 0.000 0.740 49 Q CB 1.608 30.392 28.738 0.078 0.000 1.308 49 Q HN 0.770 nan 8.270 nan 0.000 0.461 50 I N 1.829 122.391 120.570 -0.013 0.000 2.441 50 I HA 0.446 4.616 4.170 -0.000 0.000 0.295 50 I C -0.127 176.113 176.117 0.205 0.000 0.994 50 I CA -0.623 60.746 61.300 0.114 0.000 1.144 50 I CB 2.187 40.299 38.000 0.186 0.000 1.314 50 I HN 0.429 nan 8.210 nan 0.000 0.445 51 S N 5.248 121.007 115.700 0.099 0.000 2.648 51 S HA 0.611 5.081 4.470 -0.000 0.000 0.305 51 S C -0.808 173.669 174.600 -0.205 0.000 1.094 51 S CA -0.589 57.583 58.200 -0.048 0.000 0.983 51 S CB 2.193 65.368 63.200 -0.043 0.000 1.101 51 S HN 0.410 nan 8.310 nan 0.000 0.514 52 L N 2.632 123.614 121.223 -0.402 0.000 2.277 52 L HA 0.561 4.901 4.340 -0.000 0.000 0.284 52 L C -1.302 175.489 176.870 -0.132 0.000 1.028 52 L CA -0.192 54.441 54.840 -0.344 0.000 0.835 52 L CB -0.036 41.733 42.059 -0.484 0.000 1.215 52 L HN 0.558 nan 8.230 nan 0.000 0.425 53 I N 5.560 126.087 120.570 -0.071 0.000 2.325 53 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 53 I C -0.135 175.957 176.117 -0.042 0.000 1.019 53 I CA -0.856 60.416 61.300 -0.047 0.000 1.302 53 I CB 1.409 39.392 38.000 -0.030 0.000 1.401 53 I HN 0.197 nan 8.210 nan 0.000 0.485 54 V N 7.013 126.903 119.914 -0.039 0.000 2.508 54 V HA 0.030 4.150 4.120 -0.000 0.000 0.281 54 V C 1.249 177.321 176.094 -0.037 0.000 1.041 54 V CA 0.078 62.357 62.300 -0.036 0.000 1.016 54 V CB 0.869 32.673 31.823 -0.030 0.000 0.984 54 V HN 0.799 nan 8.190 nan 0.000 0.478 55 E N 2.888 123.059 120.200 -0.047 0.000 2.371 55 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 55 E C 0.150 176.731 176.600 -0.032 0.000 1.012 55 E CA 0.484 56.858 56.400 -0.043 0.000 0.860 55 E CB 0.449 30.113 29.700 -0.059 0.000 0.811 55 E HN 0.741 nan 8.360 nan 0.000 0.502 56 E N 0.210 120.393 120.200 -0.028 0.000 2.317 56 E HA 0.224 4.574 4.350 -0.000 0.000 0.270 56 E C -1.114 175.479 176.600 -0.012 0.000 0.885 56 E CA -0.450 55.938 56.400 -0.019 0.000 0.760 56 E CB 2.092 31.780 29.700 -0.020 0.000 1.227 56 E HN -0.183 nan 8.360 nan 0.000 0.434 57 T N 2.002 116.551 114.554 -0.007 0.000 2.784 57 T HA 0.255 4.605 4.350 -0.000 0.000 0.291 57 T C 0.094 174.796 174.700 0.004 0.000 0.942 57 T CA -0.131 61.969 62.100 -0.001 0.000 1.161 57 T CB -0.186 68.683 68.868 0.001 0.000 0.885 57 T HN 0.334 nan 8.240 nan 0.000 0.534 58 V N 1.727 121.646 119.914 0.008 0.000 3.076 58 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 58 V C -1.322 174.788 176.094 0.026 0.000 1.346 58 V CA -1.240 61.069 62.300 0.016 0.000 1.056 58 V CB 2.264 34.096 31.823 0.015 0.000 1.093 58 V HN 0.578 nan 8.190 nan 0.000 0.468 59 Q N 1.033 120.855 119.800 0.036 0.000 2.303 59 Q HA 0.615 4.955 4.340 -0.000 0.000 0.267 59 Q C -1.720 174.308 176.000 0.046 0.000 1.011 59 Q CA -0.322 55.508 55.803 0.046 0.000 0.740 59 Q CB 2.283 31.061 28.738 0.067 0.000 1.250 59 Q HN 0.679 nan 8.270 nan 0.000 0.458 60 L N 3.349 124.590 121.223 0.030 0.000 2.276 60 L HA 0.497 4.837 4.340 -0.000 0.000 0.286 60 L C 0.304 177.189 176.870 0.025 0.000 1.024 60 L CA -0.750 54.108 54.840 0.030 0.000 0.826 60 L CB 0.768 42.834 42.059 0.012 0.000 1.211 60 L HN 0.320 nan 8.230 nan 0.000 0.422 61 R N 1.499 122.022 120.500 0.038 0.000 2.679 61 R HA -0.008 4.332 4.340 -0.000 0.000 0.268 61 R C 1.215 177.594 176.300 0.131 0.000 1.044 61 R CA -0.443 55.674 56.100 0.028 0.000 1.105 61 R CB 0.452 30.777 30.300 0.041 0.000 0.989 61 R HN 0.632 nan 8.270 nan 0.000 0.447 62 H N 1.785 120.829 119.070 -0.042 0.000 2.460 62 H HA -0.107 4.449 4.556 -0.000 0.000 0.297 62 H C 1.658 176.963 175.328 -0.037 0.000 1.103 62 H CA 1.601 57.620 56.048 -0.049 0.000 1.292 62 H CB -0.809 28.924 29.762 -0.049 0.000 1.376 62 H HN 0.798 nan 8.280 nan 0.000 0.531 63 G N -0.159 108.775 108.800 0.223 0.000 2.422 63 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 63 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 63 G C 1.802 176.718 174.900 0.026 0.000 1.140 63 G CA 0.861 45.961 45.100 0.000 0.000 0.775 63 G HN 0.531 nan 8.290 nan 0.000 0.545 64 S N 0.185 115.925 115.700 0.066 0.000 2.395 64 S HA 0.037 4.507 4.470 -0.000 0.000 0.225 64 S C 2.186 176.823 174.600 0.063 0.000 1.027 64 S CA 0.266 58.503 58.200 0.061 0.000 0.965 64 S CB -0.115 63.126 63.200 0.068 0.000 0.812 64 S HN 0.144 nan 8.310 nan 0.000 0.482 65 L N 2.033 123.283 121.223 0.045 0.000 1.976 65 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 65 L C 2.584 179.478 176.870 0.039 0.000 1.071 65 L CA 1.871 56.723 54.840 0.020 0.000 0.746 65 L CB -1.099 40.937 42.059 -0.038 0.000 0.890 65 L HN 0.229 nan 8.230 nan 0.000 0.432 66 E N -0.215 119.973 120.200 -0.019 0.000 2.038 66 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 66 E C 2.139 178.737 176.600 -0.002 0.000 1.000 66 E CA 1.698 58.073 56.400 -0.042 0.000 0.803 66 E CB -0.425 29.213 29.700 -0.102 0.000 0.750 66 E HN 0.358 nan 8.360 nan 0.000 0.448 67 A N 0.333 123.154 122.820 0.002 0.000 1.917 67 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 67 A C 2.476 180.075 177.584 0.025 0.000 1.182 67 A CA 2.980 55.022 52.037 0.009 0.000 0.633 67 A CB -1.141 17.866 19.000 0.013 0.000 0.819 67 A HN 0.495 nan 8.150 nan 0.000 0.448 68 S N -0.759 114.984 115.700 0.072 0.000 2.348 68 S HA -0.135 4.335 4.470 -0.000 0.000 0.219 68 S C 2.098 176.712 174.600 0.024 0.000 1.033 68 S CA 0.986 59.232 58.200 0.077 0.000 0.974 68 S CB -0.585 62.727 63.200 0.186 0.000 0.868 68 S HN 0.542 nan 8.310 nan 0.000 0.459 69 R N 0.596 121.196 120.500 0.166 0.000 2.133 69 R HA -0.131 4.209 4.340 -0.000 0.000 0.247 69 R C 2.170 178.451 176.300 -0.032 0.000 1.151 69 R CA 1.618 57.770 56.100 0.086 0.000 0.971 69 R CB -0.861 29.596 30.300 0.261 0.000 0.866 69 R HN 0.500 nan 8.270 nan 0.000 0.447 70 L N 0.720 121.937 121.223 -0.009 0.000 1.925 70 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 70 L C 2.476 179.322 176.870 -0.040 0.000 1.082 70 L CA 2.588 57.414 54.840 -0.024 0.000 0.764 70 L CB -1.124 40.923 42.059 -0.020 0.000 0.887 70 L HN 0.315 nan 8.230 nan 0.000 0.432 71 S N -0.447 115.228 115.700 -0.041 0.000 2.441 71 S HA -0.210 4.260 4.470 -0.000 0.000 0.242 71 S C 1.907 176.463 174.600 -0.072 0.000 1.018 71 S CA 1.156 59.326 58.200 -0.049 0.000 0.988 71 S CB -0.935 62.235 63.200 -0.049 0.000 0.778 71 S HN 0.561 nan 8.310 nan 0.000 0.498 72 A N 2.509 125.263 122.820 -0.111 0.000 1.855 72 A HA -0.005 4.314 4.320 -0.000 0.000 0.213 72 A C 2.259 179.774 177.584 -0.116 0.000 1.195 72 A CA 1.212 53.158 52.037 -0.151 0.000 0.610 72 A CB -1.070 17.767 19.000 -0.271 0.000 0.837 72 A HN 0.687 nan 8.150 nan 0.000 0.444 73 N N -0.560 118.081 118.700 -0.098 0.000 2.188 73 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 73 N C 1.944 177.421 175.510 -0.055 0.000 1.018 73 N CA 0.853 53.875 53.050 -0.047 0.000 0.858 73 N CB -0.187 38.310 38.487 0.018 0.000 0.989 73 N HN 0.412 nan 8.380 nan 0.000 0.426 74 R N -0.526 119.950 120.500 -0.041 0.000 2.241 74 R HA -0.164 4.176 4.340 -0.000 0.000 0.224 74 R C 1.778 178.044 176.300 -0.058 0.000 1.101 74 R CA 1.111 57.186 56.100 -0.042 0.000 0.995 74 R CB -0.151 30.132 30.300 -0.028 0.000 0.870 74 R HN 0.423 nan 8.270 nan 0.000 0.463 75 H N -0.213 118.760 119.070 -0.162 0.000 2.370 75 H HA 0.079 4.635 4.556 -0.000 0.000 0.304 75 H C 1.863 177.035 175.328 -0.259 0.000 1.055 75 H CA 1.132 57.065 56.048 -0.191 0.000 1.373 75 H CB -0.018 29.631 29.762 -0.187 0.000 1.423 75 H HN 0.051 nan 8.280 nan 0.000 0.533 76 L N 0.009 121.066 121.223 -0.277 0.000 2.131 76 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 76 L C 2.190 178.723 176.870 -0.562 0.000 1.092 76 L CA 1.048 55.575 54.840 -0.522 0.000 0.759 76 L CB -0.263 41.379 42.059 -0.696 0.000 0.903 76 L HN 0.391 nan 8.230 nan 0.000 0.435 77 I N -0.437 119.931 120.570 -0.337 0.000 2.406 77 I HA -0.253 3.917 4.170 -0.000 0.000 0.249 77 I C 2.640 178.630 176.117 -0.212 0.000 1.122 77 I CA 0.988 62.171 61.300 -0.194 0.000 1.431 77 I CB -0.099 37.862 38.000 -0.066 0.000 1.087 77 I HN 0.242 nan 8.210 nan 0.000 0.424 78 K N 1.028 121.270 120.400 -0.264 0.000 1.973 78 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 78 K C 1.840 178.227 176.600 -0.355 0.000 1.045 78 K CA 1.340 57.463 56.287 -0.274 0.000 0.937 78 K CB 0.040 32.368 32.500 -0.287 0.000 0.721 78 K HN 0.050 nan 8.250 nan 0.000 0.438 79 E N 0.367 120.230 120.200 -0.561 0.000 2.478 79 E HA -0.070 4.280 4.350 -0.000 0.000 0.198 79 E C 1.136 177.452 176.600 -0.472 0.000 1.046 79 E CA 0.706 56.721 56.400 -0.641 0.000 0.870 79 E CB 0.307 29.357 29.700 -1.084 0.000 0.818 79 E HN 0.425 nan 8.360 nan 0.000 0.527 80 L N -1.254 119.758 121.223 -0.352 0.000 3.259 80 L HA 0.310 4.650 4.340 -0.000 0.000 0.292 80 L C 0.672 177.472 176.870 -0.117 0.000 1.219 80 L CA -0.072 54.642 54.840 -0.211 0.000 1.035 80 L CB 0.709 42.620 42.059 -0.246 0.000 1.424 80 L HN -0.019 nan 8.230 nan 0.000 0.603 81 G N 1.015 109.737 108.800 -0.130 0.000 2.755 81 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 81 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 81 G C 0.267 175.164 174.900 -0.005 0.000 1.427 81 G CA -0.082 44.984 45.100 -0.058 0.000 0.873 81 G HN 0.296 nan 8.290 nan 0.000 0.580 82 E N 0.675 120.883 120.200 0.013 0.000 2.017 82 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 82 E C 1.428 178.094 176.600 0.110 0.000 0.997 82 E CA 1.499 57.932 56.400 0.055 0.000 0.804 82 E CB 0.006 29.724 29.700 0.030 0.000 0.757 82 E HN 0.698 nan 8.360 nan 0.000 0.448 83 E N 1.150 121.395 120.200 0.075 0.000 2.452 83 E HA 0.154 4.504 4.350 -0.000 0.000 0.293 83 E C -0.003 176.660 176.600 0.105 0.000 1.535 83 E CA -0.579 55.867 56.400 0.077 0.000 1.816 83 E CB 0.408 30.134 29.700 0.043 0.000 1.494 83 E HN 0.119 nan 8.360 nan 0.000 0.464 84 G N 0.779 109.692 108.800 0.188 0.000 2.528 84 G HA2 0.074 4.034 3.960 -0.000 0.000 0.289 84 G HA3 0.074 4.034 3.960 -0.000 0.000 0.289 84 G C -0.753 174.326 174.900 0.298 0.000 1.192 84 G CA -0.619 44.613 45.100 0.221 0.000 0.921 84 G HN 0.177 nan 8.290 nan 0.000 0.512 85 D N -0.363 120.200 120.400 0.272 0.000 2.393 85 D HA 0.482 5.122 4.640 -0.000 0.000 0.232 85 D C -0.516 176.051 176.300 0.445 0.000 1.192 85 D CA -0.081 54.099 54.000 0.299 0.000 0.882 85 D CB -0.207 40.730 40.800 0.229 0.000 1.038 85 D HN 0.471 nan 8.370 nan 0.000 0.499 86 Y N -0.123 120.270 120.300 0.156 0.000 2.932 86 Y HA 0.318 4.868 4.550 -0.000 0.000 0.384 86 Y C -2.205 173.638 175.900 -0.096 0.000 1.193 86 Y CA -1.489 56.575 58.100 -0.061 0.000 1.161 86 Y CB 0.680 39.107 38.460 -0.055 0.000 1.500 86 Y HN 0.209 nan 8.280 nan 0.000 0.463 87 K N 2.615 122.779 120.400 -0.393 0.000 2.636 87 K HA 0.483 4.803 4.320 -0.000 0.000 0.286 87 K C -2.073 174.558 176.600 0.051 0.000 1.100 87 K CA -0.711 55.383 56.287 -0.322 0.000 0.991 87 K CB 1.712 34.090 32.500 -0.204 0.000 1.323 87 K HN 0.956 nan 8.250 nan 0.000 0.478 88 M N 2.082 121.749 119.600 0.112 0.000 2.471 88 M HA 0.474 4.954 4.480 -0.000 0.000 0.309 88 M C -1.081 175.365 176.300 0.245 0.000 1.186 88 M CA 0.186 55.622 55.300 0.226 0.000 1.008 88 M CB 2.073 34.820 32.600 0.245 0.000 1.551 88 M HN 0.804 nan 8.290 nan 0.000 0.477 89 T N 3.102 117.843 114.554 0.310 0.000 2.923 89 T HA 0.498 4.848 4.350 -0.000 0.000 0.311 89 T C -1.821 173.093 174.700 0.356 0.000 1.183 89 T CA -0.653 61.633 62.100 0.311 0.000 1.020 89 T CB 1.673 70.733 68.868 0.321 0.000 1.165 89 T HN 0.584 nan 8.240 nan 0.000 0.482 90 L N 3.909 125.304 121.223 0.287 0.000 2.318 90 L HA 0.499 4.839 4.340 -0.000 0.000 0.277 90 L C 1.239 178.221 176.870 0.186 0.000 1.008 90 L CA -0.495 54.415 54.840 0.116 0.000 0.846 90 L CB 0.714 42.761 42.059 -0.020 0.000 1.220 90 L HN 0.668 nan 8.230 nan 0.000 0.423 91 R N 1.883 122.449 120.500 0.109 0.000 2.310 91 R HA 0.207 4.547 4.340 -0.000 0.000 0.202 91 R C -0.313 176.118 176.300 0.219 0.000 0.933 91 R CA -0.162 56.050 56.100 0.186 0.000 1.054 91 R CB -0.085 30.294 30.300 0.132 0.000 0.985 91 R HN 0.317 nan 8.270 nan 0.000 0.489 92 K N 1.138 121.610 120.400 0.120 0.000 2.118 92 K HA 0.415 4.735 4.320 -0.000 0.000 0.254 92 K C -1.012 175.706 176.600 0.196 0.000 0.961 92 K CA -0.719 55.662 56.287 0.156 0.000 0.876 92 K CB 1.072 33.572 32.500 -0.001 0.000 1.077 92 K HN -0.118 nan 8.250 nan 0.000 0.440 93 F N 1.768 121.719 119.950 0.002 0.000 2.578 93 F HA 0.308 4.835 4.527 -0.000 0.000 0.311 93 F C -1.990 173.670 175.800 -0.233 0.000 1.094 93 F CA -2.193 55.737 58.000 -0.117 0.000 0.923 93 F CB 2.158 40.981 39.000 -0.294 0.000 1.230 93 F HN 0.273 nan 8.300 nan 0.000 0.450 94 P HA 0.175 nan 4.420 nan 0.000 0.279 94 P C -0.341 176.839 177.300 -0.199 0.000 1.318 94 P CA 0.188 63.233 63.100 -0.092 0.000 0.819 94 P CB 0.569 32.238 31.700 -0.050 0.000 0.927 95 H N 1.064 120.175 119.070 0.070 0.000 2.695 95 H HA 0.076 4.632 4.556 -0.000 0.000 0.267 95 H C 0.692 176.040 175.328 0.034 0.000 0.973 95 H CA 0.173 56.250 56.048 0.047 0.000 1.223 95 H CB 0.307 30.093 29.762 0.041 0.000 1.442 95 H HN 0.370 nan 8.280 nan 0.000 0.478 96 Q N 2.615 122.506 119.800 0.152 0.000 2.263 96 Q HA 0.119 4.459 4.340 -0.000 0.000 0.270 96 Q C -0.776 175.271 176.000 0.079 0.000 1.104 96 Q CA -0.012 55.864 55.803 0.121 0.000 0.909 96 Q CB 0.186 28.981 28.738 0.095 0.000 1.214 96 Q HN -0.005 nan 8.270 nan 0.000 0.400 97 V N 6.689 126.695 119.914 0.153 0.000 2.488 97 V HA 0.216 4.336 4.120 -0.000 0.000 0.277 97 V C 0.270 176.453 176.094 0.147 0.000 1.046 97 V CA -0.313 62.078 62.300 0.152 0.000 0.986 97 V CB 0.380 32.354 31.823 0.251 0.000 0.989 97 V HN 0.683 nan 8.190 nan 0.000 0.475 98 L N 6.354 127.551 121.223 -0.044 0.000 2.344 98 L HA 0.787 5.127 4.340 -0.000 0.000 0.272 98 L C 0.157 176.966 176.870 -0.102 0.000 1.035 98 L CA -0.820 53.919 54.840 -0.168 0.000 0.807 98 L CB 1.436 43.146 42.059 -0.582 0.000 1.237 98 L HN 0.732 nan 8.230 nan 0.000 0.442 99 R N 0.448 120.928 120.500 -0.033 0.000 2.855 99 R HA 0.769 5.109 4.340 -0.000 0.000 0.266 99 R C -1.372 174.999 176.300 0.119 0.000 1.034 99 R CA -1.028 55.082 56.100 0.018 0.000 0.944 99 R CB 2.317 32.587 30.300 -0.050 0.000 1.219 99 R HN 0.579 nan 8.270 nan 0.000 0.474 100 E N 0.942 121.194 120.200 0.087 0.000 2.291 100 E HA 0.113 4.463 4.350 -0.000 0.000 0.276 100 E C -1.420 175.208 176.600 0.047 0.000 0.896 100 E CA -0.725 55.730 56.400 0.092 0.000 0.774 100 E CB 1.795 31.578 29.700 0.140 0.000 1.227 100 E HN 0.651 nan 8.360 nan 0.000 0.413 101 N N 4.400 123.109 118.700 0.016 0.000 3.103 101 N HA -0.007 4.733 4.740 -0.000 0.000 0.305 101 N C -0.462 175.062 175.510 0.024 0.000 1.232 101 N CA 0.060 53.120 53.050 0.016 0.000 1.190 101 N CB 0.094 38.578 38.487 -0.007 0.000 1.461 101 N HN 0.331 nan 8.380 nan 0.000 0.538 115 G N 0.088 108.895 108.800 0.012 0.000 2.481 115 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.230 115 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.230 115 G C 0.559 175.464 174.900 0.009 0.000 1.210 115 G CA 0.485 45.589 45.100 0.008 0.000 0.936 115 G HN 0.424 nan 8.290 nan 0.000 0.583 116 M N 1.306 120.909 119.600 0.006 0.000 2.556 116 M HA 0.154 4.634 4.480 -0.000 0.000 0.245 116 M C 1.471 177.780 176.300 0.015 0.000 1.128 116 M CA 0.343 55.647 55.300 0.007 0.000 1.069 116 M CB -0.784 31.817 32.600 0.001 0.000 1.469 116 M HN 0.538 nan 8.290 nan 0.000 0.494 117 R N 1.503 122.013 120.500 0.016 0.000 2.449 117 R HA 0.313 4.653 4.340 -0.000 0.000 0.296 117 R C 0.121 176.439 176.300 0.030 0.000 1.047 117 R CA 0.702 56.814 56.100 0.020 0.000 1.018 117 R CB 0.233 30.543 30.300 0.016 0.000 0.962 117 R HN 0.290 nan 8.270 nan 0.000 0.428 118 A N 3.143 125.986 122.820 0.038 0.000 2.416 118 A HA -0.206 4.113 4.320 -0.000 0.000 0.293 118 A C 0.880 178.509 177.584 0.074 0.000 1.452 118 A CA 0.842 52.912 52.037 0.056 0.000 0.738 118 A CB -1.716 17.310 19.000 0.044 0.000 1.123 118 A HN 1.037 nan 8.150 nan 0.000 0.389 119 A N 0.311 123.177 122.820 0.077 0.000 2.251 119 A HA 0.455 4.775 4.320 -0.000 0.000 0.209 119 A C 0.536 178.173 177.584 0.088 0.000 1.187 119 A CA 0.406 52.480 52.037 0.063 0.000 0.823 119 A CB -0.122 18.891 19.000 0.022 0.000 0.846 119 A HN 1.520 nan 8.150 nan 0.000 0.486 120 F N 1.160 121.106 119.950 -0.007 0.000 2.608 120 F HA 0.374 4.901 4.527 -0.000 0.000 0.380 120 F C 1.275 177.073 175.800 -0.003 0.000 1.083 120 F CA 0.202 58.194 58.000 -0.013 0.000 1.266 120 F CB 0.480 39.477 39.000 -0.004 0.000 1.076 120 F HN 0.196 nan 8.300 nan 0.000 0.574 121 G N 4.817 113.619 108.800 0.003 0.000 2.621 121 G HA2 0.331 4.291 3.960 -0.000 0.000 0.271 121 G HA3 0.331 4.291 3.960 -0.000 0.000 0.271 121 G C -1.324 173.701 174.900 0.207 0.000 1.236 121 G CA -0.887 44.257 45.100 0.072 0.000 0.958 121 G HN 0.754 nan 8.290 nan 0.000 0.512 122 K N -0.707 119.776 120.400 0.138 0.000 2.221 122 K HA 0.536 4.856 4.320 -0.000 0.000 0.258 122 K C -0.814 175.856 176.600 0.117 0.000 0.944 122 K CA -0.948 55.426 56.287 0.145 0.000 0.823 122 K CB 1.938 34.500 32.500 0.104 0.000 1.113 122 K HN 0.154 nan 8.250 nan 0.000 0.431 123 I N 3.305 123.958 120.570 0.138 0.000 2.919 123 I HA -0.205 3.965 4.170 -0.000 0.000 0.299 123 I C 1.207 177.355 176.117 0.052 0.000 1.221 123 I CA 0.437 61.802 61.300 0.108 0.000 1.424 123 I CB 0.367 38.440 38.000 0.122 0.000 1.358 123 I HN 0.732 nan 8.210 nan 0.000 0.551 124 V N 3.193 123.110 119.914 0.004 0.000 3.151 124 V HA 0.713 4.833 4.120 -0.000 0.000 0.241 124 V C 0.819 176.863 176.094 -0.082 0.000 1.173 124 V CA 0.952 63.237 62.300 -0.024 0.000 1.154 124 V CB -0.106 31.705 31.823 -0.019 0.000 0.898 124 V HN 0.797 nan 8.190 nan 0.000 0.473 125 G N -0.138 108.556 108.800 -0.178 0.000 2.772 125 G HA2 0.643 4.603 3.960 -0.000 0.000 0.284 125 G HA3 0.643 4.603 3.960 -0.000 0.000 0.284 125 G C -1.185 173.518 174.900 -0.328 0.000 1.217 125 G CA 0.209 45.140 45.100 -0.282 0.000 0.831 125 G HN 0.417 nan 8.290 nan 0.000 0.523 126 T N -0.730 113.511 114.554 -0.521 0.000 2.982 126 T HA 0.753 5.103 4.350 -0.000 0.000 0.321 126 T C -0.589 173.922 174.700 -0.315 0.000 1.229 126 T CA 0.145 62.028 62.100 -0.362 0.000 1.044 126 T CB 1.594 70.278 68.868 -0.307 0.000 1.184 126 T HN 1.646 nan 8.240 nan 0.000 0.477 127 A N 1.291 124.026 122.820 -0.142 0.000 2.527 127 A HA 0.988 5.308 4.320 -0.000 0.000 0.293 127 A C -1.057 176.526 177.584 -0.001 0.000 1.117 127 A CA -0.969 51.029 52.037 -0.064 0.000 0.723 127 A CB 1.487 20.466 19.000 -0.036 0.000 1.313 127 A HN 1.357 nan 8.150 nan 0.000 0.411 128 A N 1.283 124.114 122.820 0.017 0.000 2.293 128 A HA 0.607 4.927 4.320 -0.000 0.000 0.312 128 A C 0.003 177.618 177.584 0.051 0.000 1.309 128 A CA -0.589 51.479 52.037 0.051 0.000 0.839 128 A CB 0.181 19.202 19.000 0.035 0.000 1.155 128 A HN 0.722 nan 8.150 nan 0.000 0.501 129 R N 1.358 121.901 120.500 0.072 0.000 2.458 129 R HA 0.309 4.649 4.340 -0.000 0.000 0.303 129 R C -0.966 175.359 176.300 0.042 0.000 1.013 129 R CA 0.215 56.348 56.100 0.054 0.000 1.026 129 R CB 0.566 30.901 30.300 0.059 0.000 0.948 129 R HN 0.404 nan 8.270 nan 0.000 0.417 130 V N 4.893 124.822 119.914 0.024 0.000 2.409 130 V HA 0.102 4.222 4.120 -0.000 0.000 0.290 130 V C -0.135 175.963 176.094 0.006 0.000 1.017 130 V CA -0.890 61.417 62.300 0.011 0.000 0.841 130 V CB 1.622 33.441 31.823 -0.008 0.000 1.003 130 V HN 0.646 nan 8.190 nan 0.000 0.426 131 Q N 2.533 122.337 119.800 0.007 0.000 2.394 131 Q HA 0.544 4.884 4.340 -0.000 0.000 0.248 131 Q C 0.499 176.497 176.000 -0.004 0.000 0.992 131 Q CA -0.146 55.659 55.803 0.003 0.000 0.888 131 Q CB 1.379 30.120 28.738 0.005 0.000 1.257 131 Q HN 0.864 nan 8.270 nan 0.000 0.462 132 A N 0.318 123.134 122.820 -0.006 0.000 2.466 132 A HA 0.431 4.751 4.320 -0.000 0.000 0.238 132 A C 0.955 178.533 177.584 -0.010 0.000 1.074 132 A CA 0.656 52.686 52.037 -0.011 0.000 0.774 132 A CB -0.352 18.640 19.000 -0.012 0.000 1.015 132 A HN 1.041 nan 8.150 nan 0.000 0.498 133 G N 0.778 109.569 108.800 -0.015 0.000 2.248 133 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.263 133 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.263 133 G C -0.275 174.620 174.900 -0.010 0.000 1.082 133 G CA 0.503 45.596 45.100 -0.012 0.000 0.863 133 G HN 0.923 nan 8.290 nan 0.000 0.495 134 E N -0.828 119.363 120.200 -0.016 0.000 2.369 134 E HA 0.415 4.765 4.350 -0.000 0.000 0.270 134 E C -0.183 176.398 176.600 -0.031 0.000 0.909 134 E CA -0.889 55.501 56.400 -0.016 0.000 0.775 134 E CB 1.320 31.013 29.700 -0.013 0.000 1.270 134 E HN 0.424 nan 8.360 nan 0.000 0.445 135 Q N 1.831 121.615 119.800 -0.028 0.000 2.337 135 Q HA 0.152 4.492 4.340 -0.000 0.000 0.255 135 Q C 0.377 176.330 176.000 -0.079 0.000 0.997 135 Q CA -0.174 55.602 55.803 -0.045 0.000 0.925 135 Q CB 1.300 30.028 28.738 -0.016 0.000 1.212 135 Q HN 0.383 nan 8.270 nan 0.000 0.436 136 L N 2.706 123.845 121.223 -0.140 0.000 2.127 136 L HA 0.204 4.544 4.340 -0.000 0.000 0.203 136 L C -0.418 176.178 176.870 -0.457 0.000 1.080 136 L CA 1.684 56.343 54.840 -0.303 0.000 0.768 136 L CB 0.353 42.200 42.059 -0.353 0.000 0.924 136 L HN 0.494 nan 8.230 nan 0.000 0.444 137 F N -1.653 118.219 119.950 -0.129 0.000 2.618 137 F HA 0.606 5.133 4.527 -0.000 0.000 0.332 137 F C -0.181 175.544 175.800 -0.125 0.000 1.061 137 F CA -0.801 57.138 58.000 -0.102 0.000 0.974 137 F CB 1.898 40.803 39.000 -0.157 0.000 1.310 137 F HN -0.462 nan 8.300 nan 0.000 0.491 138 T N 0.994 115.676 114.554 0.212 0.000 3.705 138 T HA 0.590 4.940 4.350 -0.000 0.000 0.342 138 T C -0.970 173.703 174.700 -0.046 0.000 1.043 138 T CA -0.681 61.436 62.100 0.028 0.000 1.071 138 T CB 1.217 70.043 68.868 -0.070 0.000 1.124 138 T HN 0.791 nan 8.240 nan 0.000 0.467 139 A N 2.738 125.546 122.820 -0.019 0.000 2.256 139 A HA 0.958 5.278 4.320 -0.000 0.000 0.318 139 A C -1.559 175.695 177.584 -0.550 0.000 1.103 139 A CA -0.632 51.336 52.037 -0.114 0.000 0.860 139 A CB 0.831 19.825 19.000 -0.010 0.000 1.182 139 A HN 0.806 nan 8.150 nan 0.000 0.501 140 Y N -0.943 119.299 120.300 -0.096 0.000 2.362 140 Y HA 0.494 5.044 4.550 -0.000 0.000 0.326 140 Y C 0.112 175.711 175.900 -0.501 0.000 1.083 140 Y CA -0.596 57.355 58.100 -0.249 0.000 1.073 140 Y CB 1.902 40.154 38.460 -0.347 0.000 1.211 140 Y HN 1.085 nan 8.280 nan 0.000 0.433 141 C N 0.580 119.864 119.300 -0.026 0.000 3.336 141 C HA 0.646 5.106 4.460 -0.000 0.000 0.339 141 C C -1.263 173.925 174.990 0.331 0.000 1.468 141 C CA -1.052 58.047 59.018 0.136 0.000 1.287 141 C CB 1.493 29.274 27.740 0.069 0.000 1.682 141 C HN 0.765 nan 8.230 nan 0.000 0.451 142 N N 0.696 119.573 118.700 0.296 0.000 2.493 142 N HA 0.318 5.058 4.740 -0.000 0.000 0.275 142 N C 1.297 176.872 175.510 0.109 0.000 1.186 142 N CA -0.477 52.691 53.050 0.195 0.000 0.978 142 N CB 1.384 39.963 38.487 0.153 0.000 1.184 142 N HN 0.656 nan 8.380 nan 0.000 0.487 143 V N 1.067 121.027 119.914 0.077 0.000 2.527 143 V HA -0.231 3.889 4.120 -0.000 0.000 0.255 143 V C 1.910 178.010 176.094 0.010 0.000 1.081 143 V CA 1.696 64.021 62.300 0.041 0.000 1.092 143 V CB -0.466 31.377 31.823 0.033 0.000 0.673 143 V HN 0.618 nan 8.190 nan 0.000 0.470 144 E N -0.304 119.904 120.200 0.013 0.000 2.122 144 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 144 E C 1.819 178.382 176.600 -0.062 0.000 0.977 144 E CA 1.090 57.478 56.400 -0.019 0.000 0.820 144 E CB -0.157 29.545 29.700 0.002 0.000 0.770 144 E HN 0.597 nan 8.360 nan 0.000 0.462 145 D N 0.939 121.333 120.400 -0.010 0.000 2.269 145 D HA -0.040 4.600 4.640 -0.000 0.000 0.208 145 D C 1.795 178.045 176.300 -0.084 0.000 0.963 145 D CA 0.732 54.729 54.000 -0.006 0.000 0.864 145 D CB -0.186 40.656 40.800 0.069 0.000 0.936 145 D HN 0.098 nan 8.370 nan 0.000 0.505 146 A N 1.383 124.160 122.820 -0.071 0.000 1.940 146 A HA -0.260 4.060 4.320 -0.000 0.000 0.221 146 A C 1.927 179.435 177.584 -0.125 0.000 1.190 146 A CA 1.517 53.506 52.037 -0.080 0.000 0.647 146 A CB -0.400 18.575 19.000 -0.041 0.000 0.821 146 A HN 0.080 nan 8.150 nan 0.000 0.457 147 E N -0.775 119.308 120.200 -0.196 0.000 2.409 147 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 147 E C 1.512 178.005 176.600 -0.177 0.000 1.024 147 E CA 0.808 57.086 56.400 -0.202 0.000 0.861 147 E CB -0.303 29.258 29.700 -0.231 0.000 0.788 147 E HN 0.794 nan 8.360 nan 0.000 0.521 148 H N -0.693 118.338 119.070 -0.065 0.000 2.418 148 H HA 0.103 4.659 4.556 -0.000 0.000 0.300 148 H C 2.130 177.386 175.328 -0.120 0.000 1.041 148 H CA 0.250 56.273 56.048 -0.042 0.000 1.364 148 H CB -0.344 29.359 29.762 -0.099 0.000 1.439 148 H HN -0.048 nan 8.280 nan 0.000 0.540 149 V N 1.556 121.410 119.914 -0.099 0.000 2.720 149 V HA -0.211 3.909 4.120 -0.000 0.000 0.256 149 V C 1.843 177.614 176.094 -0.539 0.000 1.082 149 V CA 1.688 63.777 62.300 -0.352 0.000 1.101 149 V CB -0.233 31.412 31.823 -0.296 0.000 0.693 149 V HN 0.336 nan 8.190 nan 0.000 0.479 150 K N -0.476 119.771 120.400 -0.254 0.000 2.099 150 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 150 K C 2.086 178.606 176.600 -0.134 0.000 1.047 150 K CA 1.104 57.308 56.287 -0.138 0.000 0.963 150 K CB -0.091 32.387 32.500 -0.037 0.000 0.759 150 K HN 0.328 nan 8.250 nan 0.000 0.451 151 E N 1.649 121.764 120.200 -0.141 0.000 2.153 151 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 151 E C 1.653 178.026 176.600 -0.377 0.000 0.988 151 E CA 1.345 57.609 56.400 -0.225 0.000 0.811 151 E CB -0.121 29.470 29.700 -0.182 0.000 0.746 151 E HN 0.272 nan 8.360 nan 0.000 0.466 152 A N -0.430 122.194 122.820 -0.327 0.000 2.019 152 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 152 A C 2.062 179.521 177.584 -0.207 0.000 1.164 152 A CA 1.142 52.992 52.037 -0.311 0.000 0.644 152 A CB -0.771 18.047 19.000 -0.303 0.000 0.805 152 A HN 0.436 nan 8.150 nan 0.000 0.449 153 F N -1.478 118.334 119.950 -0.230 0.000 2.387 153 F HA 0.023 4.550 4.527 -0.000 0.000 0.294 153 F C 2.582 178.155 175.800 -0.379 0.000 1.093 153 F CA 0.411 58.276 58.000 -0.225 0.000 1.420 153 F CB -0.026 38.919 39.000 -0.092 0.000 1.086 153 F HN 0.136 nan 8.300 nan 0.000 0.531 154 R N 1.221 121.556 120.500 -0.275 0.000 2.081 154 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 154 R C 2.086 177.950 176.300 -0.726 0.000 1.131 154 R CA 1.318 56.986 56.100 -0.719 0.000 0.960 154 R CB -0.142 29.932 30.300 -0.375 0.000 0.856 154 R HN 0.249 nan 8.270 nan 0.000 0.436 155 R N -0.540 119.718 120.500 -0.402 0.000 2.189 155 R HA 0.010 4.350 4.340 -0.000 0.000 0.218 155 R C 2.163 178.339 176.300 -0.205 0.000 1.074 155 R CA 0.885 56.816 56.100 -0.282 0.000 0.991 155 R CB -0.072 30.079 30.300 -0.249 0.000 0.883 155 R HN 0.196 nan 8.270 nan 0.000 0.457 156 A N 1.383 124.090 122.820 -0.188 0.000 1.854 156 A HA -0.178 4.142 4.320 -0.000 0.000 0.214 156 A C 1.950 179.560 177.584 0.043 0.000 1.192 156 A CA 1.096 53.091 52.037 -0.070 0.000 0.611 156 A CB -0.710 18.239 19.000 -0.084 0.000 0.832 156 A HN 0.500 nan 8.150 nan 0.000 0.442 157 Y N 0.275 120.608 120.300 0.055 0.000 2.574 157 Y HA 0.003 4.553 4.550 -0.000 0.000 0.294 157 Y C 1.372 177.292 175.900 0.033 0.000 1.142 157 Y CA 0.552 58.681 58.100 0.048 0.000 1.314 157 Y CB -1.122 37.356 38.460 0.030 0.000 0.991 157 Y HN 0.208 nan 8.280 nan 0.000 0.555 158 N N 1.112 119.912 118.700 0.168 0.000 2.409 158 N HA -0.067 4.673 4.740 -0.000 0.000 0.179 158 N C 0.850 176.424 175.510 0.106 0.000 1.032 158 N CA 0.935 54.080 53.050 0.158 0.000 0.898 158 N CB -0.076 38.418 38.487 0.011 0.000 0.971 158 N HN 0.536 nan 8.380 nan 0.000 0.441 159 K N 0.508 120.961 120.400 0.088 0.000 2.397 159 K HA 0.239 4.559 4.320 -0.000 0.000 0.202 159 K C 0.192 176.846 176.600 0.091 0.000 1.022 159 K CA -0.002 56.329 56.287 0.073 0.000 1.141 159 K CB 0.546 33.074 32.500 0.048 0.000 0.857 159 K HN 0.240 nan 8.250 nan 0.000 0.514 160 I N -3.203 117.436 120.570 0.116 0.000 2.498 160 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 160 I C 0.841 177.007 176.117 0.081 0.000 1.032 160 I CA -0.782 60.577 61.300 0.099 0.000 1.073 160 I CB 2.018 40.085 38.000 0.112 0.000 1.251 160 I HN -0.193 nan 8.210 nan 0.000 0.426 161 T N 3.568 118.157 114.554 0.058 0.000 2.567 161 T HA -0.128 4.222 4.350 -0.000 0.000 0.261 161 T C -1.115 173.599 174.700 0.023 0.000 1.123 161 T CA 1.935 64.060 62.100 0.040 0.000 1.166 161 T CB -1.687 67.202 68.868 0.035 0.000 0.860 161 T HN 0.678 nan 8.240 nan 0.000 0.436 162 P HA 0.364 nan 4.420 nan 0.000 0.276 162 P C -0.551 176.719 177.300 -0.049 0.000 1.252 162 P CA -0.177 62.913 63.100 -0.016 0.000 0.802 162 P CB 0.782 32.472 31.700 -0.016 0.000 1.035 163 S N -0.225 115.417 115.700 -0.097 0.000 2.614 163 S HA 0.419 4.889 4.470 -0.000 0.000 0.265 163 S C 0.118 174.590 174.600 -0.213 0.000 1.303 163 S CA -0.220 57.856 58.200 -0.208 0.000 1.000 163 S CB 0.115 63.203 63.200 -0.187 0.000 0.935 163 S HN 0.571 nan 8.310 nan 0.000 0.551 164 C N 0.630 119.713 119.300 -0.362 0.000 3.236 164 C HA 0.643 5.103 4.460 -0.000 0.000 0.312 164 C C 0.013 174.908 174.990 -0.159 0.000 1.374 164 C CA -1.108 57.789 59.018 -0.202 0.000 1.455 164 C CB 1.514 29.212 27.740 -0.070 0.000 1.834 164 C HN 0.853 nan 8.230 nan 0.000 0.460 165 R N 0.309 120.776 120.500 -0.056 0.000 2.782 165 R HA 0.810 5.150 4.340 -0.000 0.000 0.258 165 R C -1.232 175.090 176.300 0.037 0.000 1.055 165 R CA -0.608 55.486 56.100 -0.011 0.000 1.065 165 R CB 1.077 31.369 30.300 -0.012 0.000 1.172 165 R HN 0.595 nan 8.270 nan 0.000 0.510 166 I N 1.631 122.243 120.570 0.071 0.000 2.641 166 I HA 0.195 4.365 4.170 -0.000 0.000 0.275 166 I C -0.635 175.536 176.117 0.090 0.000 1.129 166 I CA -0.356 61.013 61.300 0.115 0.000 1.094 166 I CB 1.409 39.534 38.000 0.209 0.000 1.232 166 I HN 0.320 nan 8.210 nan 0.000 0.503 167 K N 5.062 125.498 120.400 0.061 0.000 2.248 167 K HA 0.422 4.742 4.320 -0.000 0.000 0.281 167 K C -0.495 176.141 176.600 0.060 0.000 1.054 167 K CA -0.477 55.841 56.287 0.050 0.000 0.903 167 K CB 1.488 34.006 32.500 0.030 0.000 1.077 167 K HN 0.264 nan 8.250 nan 0.000 0.474 168 V N 5.012 124.960 119.914 0.057 0.000 2.341 168 V HA -0.010 4.110 4.120 -0.000 0.000 0.248 168 V C 1.084 177.207 176.094 0.048 0.000 1.107 168 V CA 0.165 62.498 62.300 0.055 0.000 1.069 168 V CB 0.363 32.215 31.823 0.047 0.000 1.177 168 V HN 0.844 nan 8.190 nan 0.000 0.492 169 E N 4.027 124.256 120.200 0.048 0.000 2.482 169 E HA 0.022 4.372 4.350 -0.000 0.000 0.196 169 E C 0.594 177.232 176.600 0.062 0.000 1.047 169 E CA 0.657 57.087 56.400 0.050 0.000 0.869 169 E CB 0.202 29.931 29.700 0.048 0.000 0.836 169 E HN 0.636 nan 8.360 nan 0.000 0.520 170 R N -1.187 119.354 120.500 0.067 0.000 2.695 170 R HA 0.512 4.852 4.340 -0.000 0.000 0.288 170 R C -1.119 175.223 176.300 0.071 0.000 1.344 170 R CA 0.025 56.171 56.100 0.078 0.000 1.005 170 R CB 1.568 31.935 30.300 0.111 0.000 1.233 170 R HN 0.043 nan 8.270 nan 0.000 0.442 171 G N 2.276 111.110 108.800 0.057 0.000 2.681 171 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.210 171 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.210 171 G C -0.226 174.696 174.900 0.037 0.000 3.399 171 G CA -0.660 44.469 45.100 0.049 0.000 0.649 171 G HN 0.563 nan 8.290 nan 0.000 0.428 172 E N 0.261 120.481 120.200 0.033 0.000 2.335 172 E HA 0.106 4.456 4.350 -0.000 0.000 0.191 172 E C -0.052 176.561 176.600 0.022 0.000 1.077 172 E CA 0.027 56.443 56.400 0.026 0.000 1.010 172 E CB 0.582 30.296 29.700 0.025 0.000 1.141 172 E HN 0.498 nan 8.360 nan 0.000 0.452 173 E N 1.524 121.738 120.200 0.023 0.000 2.079 173 E HA 0.356 4.706 4.350 -0.000 0.000 0.252 173 E C -0.869 175.738 176.600 0.012 0.000 0.992 173 E CA -0.132 56.279 56.400 0.018 0.000 0.829 173 E CB 0.551 30.264 29.700 0.021 0.000 1.158 173 E HN 0.034 nan 8.360 nan 0.000 0.435 174 L N 0.000 121.228 121.223 0.009 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.843 54.840 0.004 0.000 0.813 174 L CB 0.000 42.061 42.059 0.003 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502