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 1evs_1_A DATA FIRST_RESID 4 DATA SEQUENCE GScSKEYRVL LGQLQKQTDL MQDTSRLLDP YIRIQGLDVP KLREHcRERP DATA SEQUENCE GAFPSEETLR GLGRRGFLQT LNATLGCVLH RLADLEQRLP KAQDLERSGL DATA SEQUENCE NIEDLEKLQM ARPNILGLRN NIYcMAQLLD NXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXASDAFQRK LEGcRFLHGY HRFMHSVGRV FSKW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.927 174.900 0.045 0.000 0.946 4 G CA 0.000 45.114 45.100 0.023 0.000 0.502 5 S N -0.627 115.096 115.700 0.038 0.000 2.540 5 S HA 0.171 4.641 4.470 -0.000 0.000 0.272 5 S C 0.240 174.878 174.600 0.063 0.000 1.357 5 S CA 0.682 58.912 58.200 0.050 0.000 1.011 5 S CB 0.090 63.310 63.200 0.034 0.000 0.852 5 S HN 0.798 nan 8.310 nan 0.000 0.535 6 c N 3.842 122.484 118.600 0.071 0.000 2.717 6 c HA 0.465 5.035 4.570 -0.000 0.000 0.306 6 c C 0.525 174.640 174.090 0.041 0.000 1.225 6 c CA -0.751 55.617 56.329 0.065 0.000 1.658 6 c CB -1.093 41.469 42.510 0.088 0.000 1.714 6 c HN 0.808 nan 8.230 nan 0.000 0.463 7 S N 2.834 118.552 115.700 0.029 0.000 2.405 7 S HA 0.438 4.908 4.470 -0.000 0.000 0.291 7 S C -0.411 174.200 174.600 0.018 0.000 1.137 7 S CA 0.095 58.308 58.200 0.022 0.000 1.061 7 S CB -0.409 62.800 63.200 0.015 0.000 1.001 7 S HN 0.721 nan 8.310 nan 0.000 0.507 8 K N 3.811 124.226 120.400 0.025 0.000 2.513 8 K HA 0.438 4.758 4.320 -0.000 0.000 0.251 8 K C -1.263 175.364 176.600 0.046 0.000 0.939 8 K CA -0.596 55.709 56.287 0.029 0.000 0.793 8 K CB 2.112 34.633 32.500 0.035 0.000 1.241 8 K HN 0.481 nan 8.250 nan 0.000 0.431 9 E N 1.714 121.942 120.200 0.047 0.000 2.199 9 E HA 0.101 4.451 4.350 -0.000 0.000 0.265 9 E C -0.347 176.312 176.600 0.098 0.000 0.882 9 E CA -0.693 55.752 56.400 0.075 0.000 0.759 9 E CB 1.237 30.968 29.700 0.051 0.000 1.148 9 E HN 0.586 nan 8.360 nan 0.000 0.412 10 Y N 4.345 124.665 120.300 0.034 0.000 2.102 10 Y HA -0.311 4.239 4.550 0.000 0.000 0.280 10 Y C 1.852 177.785 175.900 0.055 0.000 1.178 10 Y CA 1.905 60.039 58.100 0.058 0.000 1.146 10 Y CB 0.240 38.742 38.460 0.072 0.000 0.968 10 Y HN 0.411 nan 8.280 nan 0.000 0.504 11 R N -0.384 120.125 120.500 0.016 0.000 2.115 11 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 11 R C 2.415 178.641 176.300 -0.123 0.000 1.111 11 R CA 1.187 57.235 56.100 -0.088 0.000 0.976 11 R CB -1.076 29.263 30.300 0.065 0.000 0.870 11 R HN 0.461 nan 8.270 nan 0.000 0.445 12 V N 1.058 120.927 119.914 -0.076 0.000 2.323 12 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 12 V C 2.147 178.164 176.094 -0.130 0.000 1.041 12 V CA 1.310 63.562 62.300 -0.080 0.000 1.025 12 V CB -0.340 31.459 31.823 -0.041 0.000 0.656 12 V HN 0.141 nan 8.190 nan 0.000 0.451 13 L N 0.060 121.197 121.223 -0.143 0.000 2.017 13 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 13 L C 2.257 178.954 176.870 -0.288 0.000 1.073 13 L CA 2.577 57.314 54.840 -0.173 0.000 0.745 13 L CB -1.003 40.983 42.059 -0.122 0.000 0.894 13 L HN 0.457 nan 8.230 nan 0.000 0.432 14 L N -0.251 120.745 121.223 -0.379 0.000 2.083 14 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 14 L C 2.300 178.942 176.870 -0.381 0.000 1.083 14 L CA 2.113 56.676 54.840 -0.462 0.000 0.752 14 L CB -1.538 40.235 42.059 -0.477 0.000 0.899 14 L HN 0.288 nan 8.230 nan 0.000 0.433 15 G N -1.366 107.280 108.800 -0.258 0.000 2.422 15 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 15 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 15 G C 1.477 176.250 174.900 -0.212 0.000 1.146 15 G CA 0.772 45.755 45.100 -0.194 0.000 0.769 15 G HN 0.556 nan 8.290 nan 0.000 0.547 16 Q N -0.445 119.226 119.800 -0.217 0.000 2.119 16 Q HA 0.097 4.437 4.340 -0.000 0.000 0.201 16 Q C 2.630 178.467 176.000 -0.271 0.000 0.972 16 Q CA 0.729 56.415 55.803 -0.196 0.000 0.847 16 Q CB -0.177 28.469 28.738 -0.154 0.000 0.903 16 Q HN 0.438 nan 8.270 nan 0.000 0.433 17 L N 0.193 121.159 121.223 -0.428 0.000 2.072 17 L HA -0.208 4.132 4.340 -0.000 0.000 0.205 17 L C 2.408 178.894 176.870 -0.640 0.000 1.079 17 L CA 1.153 55.606 54.840 -0.645 0.000 0.752 17 L CB -0.275 41.102 42.059 -1.136 0.000 0.906 17 L HN 0.258 nan 8.230 nan 0.000 0.436 18 Q N -0.086 119.377 119.800 -0.562 0.000 2.050 18 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 18 Q C 2.172 178.054 176.000 -0.197 0.000 0.980 18 Q CA 1.806 57.411 55.803 -0.329 0.000 0.840 18 Q CB -0.073 28.532 28.738 -0.223 0.000 0.898 18 Q HN 0.229 nan 8.270 nan 0.000 0.424 19 K N 1.033 121.325 120.400 -0.180 0.000 2.002 19 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 19 K C 2.054 178.593 176.600 -0.101 0.000 1.048 19 K CA 1.785 58.001 56.287 -0.118 0.000 0.930 19 K CB -0.147 32.291 32.500 -0.104 0.000 0.714 19 K HN 0.121 nan 8.250 nan 0.000 0.438 20 Q N -0.325 119.403 119.800 -0.120 0.000 2.084 20 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 20 Q C 1.762 177.725 176.000 -0.061 0.000 0.978 20 Q CA 2.356 58.111 55.803 -0.080 0.000 0.844 20 Q CB -0.208 28.482 28.738 -0.081 0.000 0.898 20 Q HN 0.637 nan 8.270 nan 0.000 0.426 21 T N -1.857 112.645 114.554 -0.086 0.000 2.821 21 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 21 T C 1.229 175.898 174.700 -0.052 0.000 1.046 21 T CA 1.276 63.348 62.100 -0.047 0.000 1.139 21 T CB -0.318 68.561 68.868 0.019 0.000 0.871 21 T HN 0.189 nan 8.240 nan 0.000 0.454 22 D N 0.810 121.176 120.400 -0.056 0.000 2.219 22 D HA 0.047 4.687 4.640 -0.000 0.000 0.205 22 D C 1.858 178.141 176.300 -0.029 0.000 0.970 22 D CA 0.357 54.330 54.000 -0.044 0.000 0.851 22 D CB -0.327 40.446 40.800 -0.045 0.000 0.943 22 D HN 0.241 nan 8.370 nan 0.000 0.488 23 L N -0.059 121.147 121.223 -0.030 0.000 2.072 23 L HA 0.030 4.370 4.340 -0.000 0.000 0.205 23 L C 2.100 178.972 176.870 0.002 0.000 1.079 23 L CA 1.239 56.070 54.840 -0.016 0.000 0.752 23 L CB -0.340 41.710 42.059 -0.015 0.000 0.906 23 L HN -0.015 nan 8.230 nan 0.000 0.436 24 M N -0.877 118.731 119.600 0.013 0.000 2.539 24 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 24 M C 1.923 178.268 176.300 0.074 0.000 1.069 24 M CA 1.197 56.532 55.300 0.058 0.000 1.081 24 M CB -0.304 32.323 32.600 0.045 0.000 1.412 24 M HN 0.413 nan 8.290 nan 0.000 0.482 25 Q N -0.090 119.713 119.800 0.006 0.000 2.297 25 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 25 Q C 0.255 176.193 176.000 -0.104 0.000 0.962 25 Q CA 0.687 56.495 55.803 0.008 0.000 0.879 25 Q CB -0.280 28.474 28.738 0.026 0.000 0.947 25 Q HN 0.237 nan 8.270 nan 0.000 0.462 26 D N 2.527 122.848 120.400 -0.131 0.000 2.349 26 D HA -0.047 4.593 4.640 -0.000 0.000 0.266 26 D C 0.835 176.816 176.300 -0.531 0.000 1.293 26 D CA 0.668 54.525 54.000 -0.238 0.000 0.926 26 D CB 1.283 42.013 40.800 -0.117 0.000 1.090 26 D HN 0.361 nan 8.370 nan 0.000 0.502 27 T N -0.036 114.103 114.554 -0.691 0.000 2.946 27 T HA -0.206 4.143 4.350 -0.000 0.000 0.271 27 T C 1.702 176.191 174.700 -0.351 0.000 1.104 27 T CA 1.261 62.868 62.100 -0.821 0.000 1.114 27 T CB -0.261 68.316 68.868 -0.484 0.000 0.867 27 T HN 0.293 nan 8.240 nan 0.000 0.513 28 S N 1.176 116.745 115.700 -0.219 0.000 2.607 28 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 28 S C 1.896 176.474 174.600 -0.037 0.000 0.969 28 S CA -0.307 57.836 58.200 -0.094 0.000 0.927 28 S CB -0.404 62.755 63.200 -0.068 0.000 0.772 28 S HN 0.661 nan 8.310 nan 0.000 0.533 29 R N 0.089 120.569 120.500 -0.033 0.000 2.223 29 R HA 0.406 4.746 4.340 -0.000 0.000 0.198 29 R C 1.307 177.692 176.300 0.142 0.000 0.984 29 R CA 0.578 56.717 56.100 0.063 0.000 1.018 29 R CB -0.093 30.259 30.300 0.087 0.000 0.945 29 R HN 0.410 nan 8.270 nan 0.000 0.479 30 L N -1.416 119.947 121.223 0.234 0.000 2.511 30 L HA 0.112 4.452 4.340 -0.000 0.000 0.173 30 L C 1.728 178.759 176.870 0.268 0.000 1.160 30 L CA -0.094 54.899 54.840 0.256 0.000 0.964 30 L CB -0.620 41.588 42.059 0.249 0.000 1.892 30 L HN -0.045 nan 8.230 nan 0.000 0.497 31 L N 1.379 122.831 121.223 0.381 0.000 1.971 31 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 31 L C 2.028 179.012 176.870 0.189 0.000 1.072 31 L CA 2.297 57.279 54.840 0.236 0.000 0.758 31 L CB -0.678 41.495 42.059 0.190 0.000 0.889 31 L HN 0.239 nan 8.230 nan 0.000 0.433 32 D N 0.090 120.547 120.400 0.095 0.000 2.092 32 D HA -0.143 4.497 4.640 -0.000 0.000 0.193 32 D C -0.490 175.864 176.300 0.091 0.000 0.994 32 D CA 2.183 56.225 54.000 0.069 0.000 0.828 32 D CB -1.923 38.885 40.800 0.013 0.000 0.963 32 D HN 0.386 nan 8.370 nan 0.000 0.450 33 P HA -0.186 nan 4.420 nan 0.000 0.219 33 P C 1.580 178.935 177.300 0.092 0.000 1.146 33 P CA 1.100 64.247 63.100 0.078 0.000 0.808 33 P CB -0.168 31.579 31.700 0.079 0.000 0.779 34 Y N 0.915 121.241 120.300 0.043 0.000 2.163 34 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 34 Y C 2.449 178.370 175.900 0.035 0.000 1.136 34 Y CA 1.390 59.516 58.100 0.043 0.000 1.147 34 Y CB -0.973 37.524 38.460 0.063 0.000 0.987 34 Y HN -0.260 nan 8.280 nan 0.000 0.509 35 I N -0.136 120.503 120.570 0.116 0.000 2.208 35 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 35 I C 2.611 178.690 176.117 -0.063 0.000 1.097 35 I CA 1.612 62.932 61.300 0.034 0.000 1.363 35 I CB -0.374 37.693 38.000 0.112 0.000 1.051 35 I HN 0.187 nan 8.210 nan 0.000 0.413 36 R N 0.662 121.143 120.500 -0.031 0.000 2.070 36 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 36 R C 2.370 178.625 176.300 -0.076 0.000 1.138 36 R CA 1.585 57.664 56.100 -0.036 0.000 0.936 36 R CB -0.320 29.974 30.300 -0.010 0.000 0.839 36 R HN 0.279 nan 8.270 nan 0.000 0.429 37 I N 0.752 121.259 120.570 -0.104 0.000 2.756 37 I HA -0.215 3.955 4.170 -0.000 0.000 0.262 37 I C 0.896 176.912 176.117 -0.168 0.000 1.225 37 I CA 1.127 62.359 61.300 -0.113 0.000 1.472 37 I CB 0.138 38.083 38.000 -0.092 0.000 1.094 37 I HN 0.299 nan 8.210 nan 0.000 0.454 38 Q N 0.275 119.913 119.800 -0.271 0.000 2.246 38 Q HA 0.169 4.509 4.340 -0.000 0.000 0.202 38 Q C 1.199 177.116 176.000 -0.140 0.000 0.883 38 Q CA 0.672 56.315 55.803 -0.267 0.000 0.952 38 Q CB 0.700 29.145 28.738 -0.487 0.000 1.078 38 Q HN 0.585 nan 8.270 nan 0.000 0.493 39 G N 1.510 110.256 108.800 -0.089 0.000 2.198 39 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 39 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 39 G C 0.585 175.483 174.900 -0.004 0.000 1.025 39 G CA 0.407 45.491 45.100 -0.027 0.000 0.769 39 G HN 0.425 nan 8.290 nan 0.000 0.507 40 L N -0.505 120.702 121.223 -0.027 0.000 2.607 40 L HA 0.218 4.558 4.340 -0.000 0.000 0.228 40 L C 1.247 178.142 176.870 0.042 0.000 1.123 40 L CA 0.037 54.884 54.840 0.011 0.000 0.890 40 L CB 0.275 42.331 42.059 -0.006 0.000 1.103 40 L HN 0.120 nan 8.230 nan 0.000 0.468 41 D N 2.047 122.464 120.400 0.028 0.000 2.662 41 D HA 0.125 4.765 4.640 -0.000 0.000 0.228 41 D C -0.405 175.919 176.300 0.041 0.000 1.093 41 D CA 0.260 54.281 54.000 0.034 0.000 1.075 41 D CB -0.115 40.697 40.800 0.021 0.000 1.122 41 D HN -0.000 nan 8.370 nan 0.000 0.475 42 V N -0.043 119.905 119.914 0.057 0.000 2.577 42 V HA 0.446 4.566 4.120 -0.000 0.000 0.303 42 V C -1.876 174.256 176.094 0.063 0.000 1.042 42 V CA -1.919 60.416 62.300 0.058 0.000 0.872 42 V CB 2.013 33.879 31.823 0.071 0.000 0.998 42 V HN -0.114 nan 8.190 nan 0.000 0.423 43 P HA -0.246 nan 4.420 nan 0.000 0.222 43 P C 1.430 178.756 177.300 0.042 0.000 1.159 43 P CA 2.494 65.617 63.100 0.038 0.000 0.920 43 P CB 0.112 31.830 31.700 0.029 0.000 0.793 44 K N -1.042 119.395 120.400 0.062 0.000 2.057 44 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 44 K C 2.233 178.920 176.600 0.144 0.000 1.050 44 K CA 1.090 57.424 56.287 0.079 0.000 0.935 44 K CB -0.727 31.838 32.500 0.107 0.000 0.715 44 K HN 0.162 nan 8.250 nan 0.000 0.439 45 L N 0.905 122.247 121.223 0.197 0.000 2.056 45 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 45 L C 2.538 179.532 176.870 0.207 0.000 1.078 45 L CA 1.114 56.130 54.840 0.293 0.000 0.749 45 L CB -0.280 41.904 42.059 0.209 0.000 0.901 45 L HN 0.194 nan 8.230 nan 0.000 0.433 46 R N 0.407 120.976 120.500 0.115 0.000 2.113 46 R HA -0.262 4.078 4.340 -0.000 0.000 0.244 46 R C 2.057 178.390 176.300 0.055 0.000 1.142 46 R CA 2.128 58.281 56.100 0.088 0.000 0.953 46 R CB -0.618 29.719 30.300 0.062 0.000 0.860 46 R HN 0.584 nan 8.270 nan 0.000 0.438 47 E N 0.236 120.415 120.200 -0.035 0.000 2.273 47 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 47 E C 0.983 177.492 176.600 -0.151 0.000 1.002 47 E CA 1.281 57.610 56.400 -0.118 0.000 0.828 47 E CB -0.275 29.296 29.700 -0.216 0.000 0.747 47 E HN 0.535 nan 8.360 nan 0.000 0.491 48 H N -0.448 118.658 119.070 0.060 0.000 2.547 48 H HA 0.134 4.690 4.556 -0.000 0.000 0.274 48 H C 0.155 175.518 175.328 0.060 0.000 1.024 48 H CA 0.152 56.233 56.048 0.056 0.000 1.155 48 H CB -0.020 29.783 29.762 0.068 0.000 1.344 48 H HN 0.259 nan 8.280 nan 0.000 0.598 49 c N 2.678 121.369 118.600 0.152 0.000 2.306 49 c HA 0.192 4.762 4.570 -0.000 0.000 0.341 49 c C 1.004 175.156 174.090 0.104 0.000 1.381 49 c CA -0.778 55.651 56.329 0.167 0.000 1.784 49 c CB -1.623 41.019 42.510 0.220 0.000 2.555 49 c HN 0.457 nan 8.230 nan 0.000 0.565 50 R N 0.711 121.191 120.500 -0.033 0.000 2.500 50 R HA 0.517 4.857 4.340 -0.000 0.000 0.277 50 R C 0.025 176.204 176.300 -0.201 0.000 1.026 50 R CA -0.480 55.448 56.100 -0.286 0.000 1.058 50 R CB 0.397 30.576 30.300 -0.202 0.000 1.078 50 R HN 0.452 nan 8.270 nan 0.000 0.509 51 E N 1.368 121.374 120.200 -0.323 0.000 2.508 51 E HA -0.140 4.210 4.350 -0.000 0.000 0.266 51 E C -0.524 176.088 176.600 0.020 0.000 1.010 51 E CA -0.165 56.193 56.400 -0.069 0.000 0.955 51 E CB 0.669 30.338 29.700 -0.050 0.000 0.946 51 E HN 0.342 nan 8.360 nan 0.000 0.454 52 R N 4.379 124.944 120.500 0.109 0.000 2.216 52 R HA 0.253 4.593 4.340 -0.000 0.000 0.332 52 R C -2.380 173.982 176.300 0.103 0.000 1.056 52 R CA -2.031 54.131 56.100 0.104 0.000 0.901 52 R CB 0.677 31.056 30.300 0.131 0.000 1.039 52 R HN 0.446 nan 8.270 nan 0.000 0.456 53 P HA 0.018 nan 4.420 nan 0.000 0.261 53 P C 0.438 177.779 177.300 0.068 0.000 1.183 53 P CA 0.890 64.029 63.100 0.066 0.000 0.761 53 P CB 0.580 32.306 31.700 0.045 0.000 0.785 54 G N 2.945 111.793 108.800 0.081 0.000 2.179 54 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 54 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 54 G C 1.125 176.049 174.900 0.041 0.000 0.977 54 G CA 0.394 45.530 45.100 0.060 0.000 0.641 54 G HN 0.661 nan 8.290 nan 0.000 0.533 55 A N -1.059 121.812 122.820 0.086 0.000 1.929 55 A HA 0.596 4.916 4.320 -0.000 0.000 0.216 55 A C 0.742 178.212 177.584 -0.190 0.000 1.176 55 A CA 1.324 53.355 52.037 -0.011 0.000 0.628 55 A CB -0.015 19.085 19.000 0.167 0.000 0.816 55 A HN 0.752 nan 8.150 nan 0.000 0.444 56 F N -1.496 118.444 119.950 -0.017 0.000 2.576 56 F HA 0.513 5.040 4.527 -0.000 0.000 0.313 56 F C -2.521 173.299 175.800 0.033 0.000 1.078 56 F CA -2.711 55.242 58.000 -0.079 0.000 0.921 56 F CB 1.106 40.030 39.000 -0.127 0.000 1.232 56 F HN -0.205 nan 8.300 nan 0.000 0.459 57 P HA 0.091 nan 4.420 nan 0.000 0.264 57 P C -0.642 176.856 177.300 0.330 0.000 1.183 57 P CA -0.125 63.143 63.100 0.279 0.000 0.763 57 P CB 0.461 32.368 31.700 0.346 0.000 0.807 58 S N 1.026 116.855 115.700 0.215 0.000 2.593 58 S HA 0.070 4.540 4.470 -0.000 0.000 0.269 58 S C 1.314 176.007 174.600 0.155 0.000 1.334 58 S CA -0.530 57.773 58.200 0.172 0.000 1.015 58 S CB 0.876 64.147 63.200 0.117 0.000 0.912 58 S HN 0.603 nan 8.310 nan 0.000 0.541 59 E N 0.667 120.934 120.200 0.113 0.000 2.118 59 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 59 E C 1.898 178.528 176.600 0.050 0.000 0.992 59 E CA 1.528 57.966 56.400 0.064 0.000 0.804 59 E CB -0.192 29.533 29.700 0.041 0.000 0.741 59 E HN 0.890 nan 8.360 nan 0.000 0.458 60 E N -0.457 119.776 120.200 0.056 0.000 2.077 60 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 60 E C 1.828 178.459 176.600 0.052 0.000 0.989 60 E CA 1.794 58.219 56.400 0.042 0.000 0.800 60 E CB -0.050 29.675 29.700 0.041 0.000 0.746 60 E HN 0.204 nan 8.360 nan 0.000 0.452 61 T N 1.461 116.063 114.554 0.079 0.000 2.708 61 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 61 T C 1.726 176.493 174.700 0.112 0.000 1.037 61 T CA 0.947 63.102 62.100 0.091 0.000 1.146 61 T CB -0.174 68.761 68.868 0.112 0.000 0.865 61 T HN 0.072 nan 8.240 nan 0.000 0.435 62 L N 1.215 122.525 121.223 0.144 0.000 2.042 62 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 62 L C 2.552 179.461 176.870 0.065 0.000 1.076 62 L CA 1.610 56.570 54.840 0.201 0.000 0.749 62 L CB -0.910 41.282 42.059 0.222 0.000 0.893 62 L HN 0.174 nan 8.230 nan 0.000 0.432 63 R N -0.948 119.548 120.500 -0.008 0.000 2.115 63 R HA -0.037 4.303 4.340 -0.000 0.000 0.226 63 R C 2.043 178.321 176.300 -0.036 0.000 1.100 63 R CA 1.078 57.136 56.100 -0.070 0.000 0.980 63 R CB -0.630 29.636 30.300 -0.057 0.000 0.875 63 R HN 0.460 nan 8.270 nan 0.000 0.445 64 G N 0.655 109.459 108.800 0.007 0.000 2.559 64 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 64 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 64 G C 1.416 176.329 174.900 0.021 0.000 1.126 64 G CA 0.048 45.155 45.100 0.011 0.000 0.778 64 G HN 0.171 nan 8.290 nan 0.000 0.543 65 L N 0.067 121.319 121.223 0.048 0.000 2.217 65 L HA 0.229 4.569 4.340 -0.000 0.000 0.211 65 L C 1.524 178.429 176.870 0.059 0.000 1.107 65 L CA 0.552 55.440 54.840 0.080 0.000 0.783 65 L CB -0.606 41.557 42.059 0.175 0.000 0.919 65 L HN 0.375 nan 8.230 nan 0.000 0.442 66 G N -0.259 108.545 108.800 0.007 0.000 2.721 66 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.686 66 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.686 66 G C 0.221 175.142 174.900 0.035 0.000 1.236 66 G CA -0.005 45.088 45.100 -0.012 0.000 0.786 66 G HN 0.153 nan 8.290 nan 0.000 0.616 67 R N 0.792 121.262 120.500 -0.050 0.000 2.097 67 R HA -0.132 4.208 4.340 -0.000 0.000 0.236 67 R C 2.744 179.178 176.300 0.223 0.000 1.135 67 R CA 2.255 58.347 56.100 -0.013 0.000 0.934 67 R CB -0.207 29.942 30.300 -0.252 0.000 0.846 67 R HN 0.633 nan 8.270 nan 0.000 0.431 68 R N -0.698 119.886 120.500 0.139 0.000 2.092 68 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 68 R C 2.219 178.617 176.300 0.164 0.000 1.119 68 R CA 1.588 57.784 56.100 0.160 0.000 0.970 68 R CB -0.508 29.849 30.300 0.095 0.000 0.864 68 R HN 0.432 nan 8.270 nan 0.000 0.440 69 G N 0.166 109.054 108.800 0.146 0.000 2.422 69 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 69 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 69 G C 1.202 176.213 174.900 0.185 0.000 1.146 69 G CA 0.616 45.798 45.100 0.137 0.000 0.769 69 G HN 0.397 nan 8.290 nan 0.000 0.547 70 F N 1.339 121.340 119.950 0.086 0.000 2.102 70 F HA 0.049 4.576 4.527 -0.000 0.000 0.298 70 F C 2.442 178.295 175.800 0.088 0.000 1.105 70 F CA 1.088 59.134 58.000 0.077 0.000 1.239 70 F CB -0.330 38.723 39.000 0.088 0.000 0.991 70 F HN 0.038 nan 8.300 nan 0.000 0.474 71 L N -0.045 121.212 121.223 0.056 0.000 2.042 71 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 71 L C 2.524 179.375 176.870 -0.032 0.000 1.076 71 L CA 1.639 56.459 54.840 -0.032 0.000 0.749 71 L CB -0.977 41.198 42.059 0.192 0.000 0.893 71 L HN 0.271 nan 8.230 nan 0.000 0.432 72 Q N -0.731 119.091 119.800 0.037 0.000 2.084 72 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 72 Q C 2.188 178.204 176.000 0.026 0.000 0.978 72 Q CA 1.972 57.803 55.803 0.047 0.000 0.844 72 Q CB -0.252 28.525 28.738 0.065 0.000 0.898 72 Q HN 0.465 nan 8.270 nan 0.000 0.426 73 T N 1.552 116.114 114.554 0.013 0.000 2.821 73 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 73 T C 1.755 176.482 174.700 0.045 0.000 1.046 73 T CA 0.828 62.951 62.100 0.038 0.000 1.139 73 T CB -0.190 68.724 68.868 0.077 0.000 0.871 73 T HN 0.126 nan 8.240 nan 0.000 0.454 74 L N 2.048 123.221 121.223 -0.084 0.000 2.017 74 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 74 L C 2.021 178.939 176.870 0.081 0.000 1.073 74 L CA 1.778 56.599 54.840 -0.032 0.000 0.745 74 L CB -0.917 40.881 42.059 -0.435 0.000 0.894 74 L HN 0.232 nan 8.230 nan 0.000 0.432 75 N N -0.736 117.983 118.700 0.032 0.000 2.188 75 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 75 N C 1.742 177.299 175.510 0.080 0.000 1.018 75 N CA 1.092 54.184 53.050 0.071 0.000 0.858 75 N CB 0.068 38.598 38.487 0.072 0.000 0.989 75 N HN 0.525 nan 8.380 nan 0.000 0.426 76 A N 0.183 123.040 122.820 0.062 0.000 1.929 76 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 76 A C 2.277 179.885 177.584 0.039 0.000 1.176 76 A CA 1.579 53.643 52.037 0.045 0.000 0.628 76 A CB -0.870 18.145 19.000 0.026 0.000 0.816 76 A HN 0.328 nan 8.150 nan 0.000 0.444 77 T N 0.657 115.239 114.554 0.047 0.000 2.708 77 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 77 T C 1.783 176.528 174.700 0.076 0.000 1.037 77 T CA 1.467 63.560 62.100 -0.012 0.000 1.146 77 T CB -0.400 68.398 68.868 -0.117 0.000 0.865 77 T HN 0.364 nan 8.240 nan 0.000 0.435 78 L N 0.705 122.030 121.223 0.169 0.000 2.131 78 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 78 L C 2.936 179.888 176.870 0.136 0.000 1.092 78 L CA 1.158 56.118 54.840 0.199 0.000 0.759 78 L CB -0.941 41.240 42.059 0.204 0.000 0.903 78 L HN 0.356 nan 8.230 nan 0.000 0.435 79 G N -0.732 108.139 108.800 0.118 0.000 2.421 79 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.216 79 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.216 79 G C 1.826 176.866 174.900 0.233 0.000 1.171 79 G CA 0.845 46.035 45.100 0.149 0.000 0.775 79 G HN 0.494 nan 8.290 nan 0.000 0.543 80 C N 0.170 119.542 119.300 0.121 0.000 2.425 80 C HA 0.028 4.488 4.460 -0.000 0.000 0.277 80 C C 3.028 178.083 174.990 0.109 0.000 1.280 80 C CA 1.151 60.210 59.018 0.069 0.000 1.744 80 C CB -1.014 26.691 27.740 -0.058 0.000 1.989 80 C HN 0.218 nan 8.230 nan 0.000 0.491 81 V N 1.083 121.087 119.914 0.151 0.000 2.358 81 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 81 V C 2.544 178.699 176.094 0.101 0.000 1.047 81 V CA 2.209 64.651 62.300 0.236 0.000 1.035 81 V CB -0.666 31.280 31.823 0.206 0.000 0.658 81 V HN 0.602 nan 8.190 nan 0.000 0.452 82 L N -0.753 120.491 121.223 0.036 0.000 2.042 82 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 82 L C 2.553 179.333 176.870 -0.149 0.000 1.076 82 L CA 1.916 56.709 54.840 -0.078 0.000 0.749 82 L CB -0.735 41.242 42.059 -0.137 0.000 0.893 82 L HN 0.425 nan 8.230 nan 0.000 0.432 83 H N -1.061 117.979 119.070 -0.049 0.000 2.357 83 H HA -0.110 4.446 4.556 0.000 0.000 0.301 83 H C 2.416 177.666 175.328 -0.130 0.000 1.082 83 H CA 1.269 57.270 56.048 -0.078 0.000 1.342 83 H CB 0.028 29.742 29.762 -0.080 0.000 1.389 83 H HN 0.053 nan 8.280 nan 0.000 0.511 84 R N 0.161 120.612 120.500 -0.082 0.000 2.096 84 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 84 R C 2.278 178.428 176.300 -0.249 0.000 1.127 84 R CA 0.696 56.602 56.100 -0.323 0.000 0.968 84 R CB -0.512 29.287 30.300 -0.835 0.000 0.861 84 R HN 0.287 nan 8.270 nan 0.000 0.440 85 L N -0.460 120.697 121.223 -0.111 0.000 2.046 85 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 85 L C 2.281 179.117 176.870 -0.057 0.000 1.077 85 L CA 1.343 56.155 54.840 -0.047 0.000 0.747 85 L CB -0.435 41.605 42.059 -0.032 0.000 0.896 85 L HN 0.294 nan 8.230 nan 0.000 0.432 86 A N -0.284 122.490 122.820 -0.076 0.000 1.908 86 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 86 A C 1.917 179.473 177.584 -0.048 0.000 1.181 86 A CA 2.203 54.201 52.037 -0.066 0.000 0.627 86 A CB -0.690 18.254 19.000 -0.094 0.000 0.818 86 A HN 0.512 nan 8.150 nan 0.000 0.445 87 D N -0.256 120.107 120.400 -0.061 0.000 2.097 87 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 87 D C 1.857 178.133 176.300 -0.041 0.000 0.989 87 D CA 1.258 55.224 54.000 -0.057 0.000 0.827 87 D CB -0.246 40.502 40.800 -0.087 0.000 0.966 87 D HN 0.379 nan 8.370 nan 0.000 0.456 88 L N 0.228 121.422 121.223 -0.049 0.000 2.042 88 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 88 L C 2.562 179.465 176.870 0.055 0.000 1.076 88 L CA 1.619 56.468 54.840 0.015 0.000 0.749 88 L CB -0.561 41.513 42.059 0.024 0.000 0.893 88 L HN 0.260 nan 8.230 nan 0.000 0.432 89 E N 0.221 120.440 120.200 0.032 0.000 2.153 89 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 89 E C 2.145 178.758 176.600 0.022 0.000 0.988 89 E CA 1.348 57.769 56.400 0.035 0.000 0.811 89 E CB 0.066 29.775 29.700 0.015 0.000 0.746 89 E HN 0.636 nan 8.360 nan 0.000 0.466 90 Q N -0.029 119.776 119.800 0.008 0.000 2.167 90 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 90 Q C 1.659 177.665 176.000 0.010 0.000 0.970 90 Q CA 1.033 56.838 55.803 0.004 0.000 0.855 90 Q CB -0.135 28.601 28.738 -0.005 0.000 0.911 90 Q HN 0.149 nan 8.270 nan 0.000 0.438 91 R N 0.008 120.518 120.500 0.018 0.000 2.317 91 R HA 0.216 4.556 4.340 -0.000 0.000 0.208 91 R C -0.219 176.096 176.300 0.024 0.000 0.914 91 R CA -0.295 55.817 56.100 0.021 0.000 1.060 91 R CB 0.158 30.473 30.300 0.025 0.000 1.015 91 R HN 0.162 nan 8.270 nan 0.000 0.498 92 L N 1.978 123.219 121.223 0.030 0.000 2.395 92 L HA 0.272 4.612 4.340 -0.000 0.000 0.269 92 L C -2.084 174.787 176.870 0.002 0.000 1.133 92 L CA -2.257 52.595 54.840 0.020 0.000 0.812 92 L CB 0.450 42.535 42.059 0.043 0.000 1.125 92 L HN -0.150 nan 8.230 nan 0.000 0.452 93 P HA 0.032 nan 4.420 nan 0.000 0.264 93 P C -1.195 176.103 177.300 -0.004 0.000 1.183 93 P CA 0.168 63.261 63.100 -0.011 0.000 0.763 93 P CB 0.241 31.928 31.700 -0.022 0.000 0.807 94 K N 2.021 122.419 120.400 -0.002 0.000 2.218 94 K HA 0.322 4.642 4.320 -0.000 0.000 0.276 94 K C 1.388 177.988 176.600 -0.000 0.000 1.022 94 K CA -0.264 56.023 56.287 0.000 0.000 0.946 94 K CB 0.652 33.152 32.500 0.001 0.000 1.000 94 K HN 0.364 nan 8.250 nan 0.000 0.468 95 A N 2.736 125.556 122.820 0.001 0.000 1.927 95 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 95 A C 2.014 179.598 177.584 0.000 0.000 1.185 95 A CA 1.858 53.895 52.037 0.001 0.000 0.639 95 A CB -0.567 18.435 19.000 0.002 0.000 0.820 95 A HN 0.895 nan 8.150 nan 0.000 0.451 96 Q N -0.821 118.979 119.800 0.000 0.000 2.369 96 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 96 Q C 0.025 176.025 176.000 -0.001 0.000 0.963 96 Q CA 1.618 57.421 55.803 -0.000 0.000 0.894 96 Q CB -0.340 28.398 28.738 0.000 0.000 0.965 96 Q HN 0.636 nan 8.270 nan 0.000 0.475 97 D N 0.624 121.023 120.400 -0.001 0.000 2.369 97 D HA 0.170 4.810 4.640 -0.000 0.000 0.211 97 D C 1.911 178.209 176.300 -0.003 0.000 1.077 97 D CA -0.078 53.921 54.000 -0.001 0.000 0.842 97 D CB 0.302 41.102 40.800 -0.001 0.000 0.947 97 D HN 0.220 nan 8.370 nan 0.000 0.509 98 L N 0.807 122.029 121.223 -0.003 0.000 1.989 98 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 98 L C 2.546 179.414 176.870 -0.004 0.000 1.071 98 L CA 1.359 56.196 54.840 -0.005 0.000 0.749 98 L CB -0.440 41.617 42.059 -0.004 0.000 0.890 98 L HN 0.011 nan 8.230 nan 0.000 0.431 99 E N 0.615 120.814 120.200 -0.002 0.000 2.038 99 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 99 E C 2.384 178.983 176.600 -0.001 0.000 1.000 99 E CA 1.513 57.912 56.400 -0.001 0.000 0.803 99 E CB -0.040 29.659 29.700 -0.001 0.000 0.750 99 E HN 0.232 nan 8.360 nan 0.000 0.448 100 R N -0.185 120.314 120.500 -0.001 0.000 2.127 100 R HA -0.072 4.268 4.340 -0.000 0.000 0.238 100 R C 1.751 178.051 176.300 -0.000 0.000 1.134 100 R CA 1.630 57.730 56.100 -0.000 0.000 0.975 100 R CB -0.028 30.272 30.300 0.000 0.000 0.865 100 R HN 0.063 nan 8.270 nan 0.000 0.447 101 S N -0.897 114.802 115.700 -0.001 0.000 2.593 101 S HA 0.153 4.623 4.470 -0.000 0.000 0.217 101 S C 0.876 175.475 174.600 -0.002 0.000 0.966 101 S CA 0.524 58.723 58.200 -0.002 0.000 0.914 101 S CB 1.028 64.225 63.200 -0.004 0.000 0.776 101 S HN 0.678 nan 8.310 nan 0.000 0.523 102 G N 1.443 110.242 108.800 -0.002 0.000 2.143 102 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 102 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 102 G C -0.045 174.853 174.900 -0.004 0.000 0.991 102 G CA 0.148 45.247 45.100 -0.002 0.000 0.689 102 G HN 0.453 nan 8.290 nan 0.000 0.522 103 L N -0.640 120.579 121.223 -0.007 0.000 2.400 103 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 103 L C 0.713 177.579 176.870 -0.007 0.000 1.061 103 L CA -0.972 53.862 54.840 -0.011 0.000 0.799 103 L CB 1.266 43.315 42.059 -0.017 0.000 1.240 103 L HN 0.222 nan 8.230 nan 0.000 0.461 104 N N 0.249 118.945 118.700 -0.007 0.000 2.425 104 N HA 0.161 4.901 4.740 -0.000 0.000 0.268 104 N C 0.757 176.267 175.510 -0.000 0.000 0.991 104 N CA -0.514 52.535 53.050 -0.002 0.000 0.931 104 N CB 1.360 39.846 38.487 -0.001 0.000 1.130 104 N HN 0.579 nan 8.380 nan 0.000 0.493 105 I N 3.744 124.315 120.570 0.001 0.000 2.361 105 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 105 I C 2.067 178.188 176.117 0.007 0.000 1.133 105 I CA 1.520 62.822 61.300 0.004 0.000 1.413 105 I CB -0.310 37.691 38.000 0.003 0.000 1.073 105 I HN 0.736 nan 8.210 nan 0.000 0.424 106 E N 0.021 120.225 120.200 0.007 0.000 2.153 106 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 106 E C 1.589 178.198 176.600 0.015 0.000 0.988 106 E CA 1.416 57.822 56.400 0.010 0.000 0.811 106 E CB -0.053 29.652 29.700 0.008 0.000 0.746 106 E HN 0.504 nan 8.360 nan 0.000 0.466 107 D N 0.515 120.923 120.400 0.014 0.000 2.144 107 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 107 D C 1.982 178.299 176.300 0.029 0.000 0.978 107 D CA 0.610 54.623 54.000 0.022 0.000 0.833 107 D CB -0.161 40.646 40.800 0.012 0.000 0.961 107 D HN 0.219 nan 8.370 nan 0.000 0.470 108 L N 1.251 122.486 121.223 0.020 0.000 2.109 108 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 108 L C 1.886 178.772 176.870 0.027 0.000 1.086 108 L CA 1.582 56.437 54.840 0.024 0.000 0.760 108 L CB -0.269 41.798 42.059 0.014 0.000 0.910 108 L HN -0.086 nan 8.230 nan 0.000 0.437 109 E N -0.420 119.793 120.200 0.021 0.000 2.051 109 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 109 E C 2.135 178.751 176.600 0.027 0.000 0.991 109 E CA 1.428 57.841 56.400 0.020 0.000 0.799 109 E CB -0.108 29.601 29.700 0.015 0.000 0.748 109 E HN 0.464 nan 8.360 nan 0.000 0.449 110 K N 0.606 121.025 120.400 0.033 0.000 2.032 110 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 110 K C 2.157 178.789 176.600 0.053 0.000 1.048 110 K CA 1.039 57.352 56.287 0.042 0.000 0.927 110 K CB -0.156 32.372 32.500 0.047 0.000 0.712 110 K HN 0.095 nan 8.250 nan 0.000 0.441 111 L N 0.908 122.168 121.223 0.060 0.000 2.191 111 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 111 L C 2.174 179.072 176.870 0.047 0.000 1.103 111 L CA 1.186 56.069 54.840 0.071 0.000 0.769 111 L CB -0.240 41.875 42.059 0.093 0.000 0.908 111 L HN 0.253 nan 8.230 nan 0.000 0.438 112 Q N -1.094 118.727 119.800 0.035 0.000 2.435 112 Q HA -0.059 4.281 4.340 -0.000 0.000 0.207 112 Q C 2.006 178.017 176.000 0.018 0.000 0.956 112 Q CA 0.617 56.434 55.803 0.022 0.000 0.917 112 Q CB 0.161 28.909 28.738 0.017 0.000 0.997 112 Q HN 0.440 nan 8.270 nan 0.000 0.497 113 M N -0.463 119.152 119.600 0.026 0.000 2.419 113 M HA 0.024 4.504 4.480 -0.000 0.000 0.264 113 M C 2.120 178.436 176.300 0.027 0.000 1.082 113 M CA 0.710 56.026 55.300 0.026 0.000 1.119 113 M CB -0.928 31.693 32.600 0.034 0.000 1.398 113 M HN 0.203 nan 8.290 nan 0.000 0.453 114 A N 0.933 123.768 122.820 0.025 0.000 1.884 114 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 114 A C 2.407 179.986 177.584 -0.008 0.000 1.197 114 A CA 2.383 54.424 52.037 0.007 0.000 0.637 114 A CB -0.794 18.188 19.000 -0.031 0.000 0.827 114 A HN 0.502 nan 8.150 nan 0.000 0.450 115 R N -0.270 120.220 120.500 -0.016 0.000 2.062 115 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 115 R C -0.837 175.459 176.300 -0.007 0.000 1.136 115 R CA 1.716 57.803 56.100 -0.023 0.000 0.948 115 R CB -1.159 29.122 30.300 -0.032 0.000 0.845 115 R HN 0.383 nan 8.270 nan 0.000 0.430 116 P HA -0.083 nan 4.420 nan 0.000 0.215 116 P C 0.358 177.666 177.300 0.014 0.000 1.153 116 P CA 1.292 64.394 63.100 0.003 0.000 0.853 116 P CB -0.108 31.594 31.700 0.004 0.000 0.788 117 N N -0.482 118.233 118.700 0.025 0.000 2.084 117 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 117 N C 1.788 177.328 175.510 0.050 0.000 1.030 117 N CA 1.136 54.209 53.050 0.039 0.000 0.849 117 N CB -0.918 37.605 38.487 0.060 0.000 1.012 117 N HN 0.172 nan 8.380 nan 0.000 0.423 118 I N 0.808 121.413 120.570 0.058 0.000 2.315 118 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 118 I C 1.948 178.097 176.117 0.052 0.000 1.117 118 I CA 0.678 62.024 61.300 0.077 0.000 1.404 118 I CB -0.171 37.870 38.000 0.068 0.000 1.071 118 I HN 0.078 nan 8.210 nan 0.000 0.419 119 L N 0.272 121.510 121.223 0.026 0.000 2.046 119 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 119 L C 2.698 179.580 176.870 0.020 0.000 1.077 119 L CA 1.565 56.415 54.840 0.015 0.000 0.747 119 L CB -1.240 40.819 42.059 -0.001 0.000 0.896 119 L HN 0.318 nan 8.230 nan 0.000 0.432 120 G N 0.335 109.146 108.800 0.019 0.000 2.418 120 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 120 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 120 G C 1.579 176.489 174.900 0.017 0.000 1.158 120 G CA 0.830 45.938 45.100 0.014 0.000 0.771 120 G HN 0.232 nan 8.290 nan 0.000 0.545 121 L N 0.755 121.994 121.223 0.027 0.000 2.027 121 L HA 0.059 4.399 4.340 -0.000 0.000 0.206 121 L C 2.823 179.719 176.870 0.043 0.000 1.074 121 L CA 1.582 56.437 54.840 0.025 0.000 0.745 121 L CB -0.535 41.555 42.059 0.051 0.000 0.898 121 L HN 0.079 nan 8.230 nan 0.000 0.433 122 R N -0.066 120.469 120.500 0.059 0.000 2.105 122 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 122 R C 1.990 178.342 176.300 0.086 0.000 1.135 122 R CA 1.466 57.610 56.100 0.073 0.000 0.967 122 R CB -0.993 29.343 30.300 0.060 0.000 0.861 122 R HN 0.526 nan 8.270 nan 0.000 0.442 123 N N 0.986 119.725 118.700 0.064 0.000 2.120 123 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 123 N C 1.385 176.966 175.510 0.117 0.000 1.024 123 N CA 1.097 54.199 53.050 0.086 0.000 0.852 123 N CB -0.447 38.069 38.487 0.049 0.000 1.003 123 N HN 0.219 nan 8.380 nan 0.000 0.424 124 N N 0.847 119.582 118.700 0.058 0.000 2.331 124 N HA 0.033 4.773 4.740 -0.000 0.000 0.180 124 N C 1.797 177.330 175.510 0.038 0.000 1.019 124 N CA 0.262 53.326 53.050 0.022 0.000 0.881 124 N CB -0.098 38.359 38.487 -0.049 0.000 0.972 124 N HN 0.312 nan 8.380 nan 0.000 0.435 125 I N -0.335 120.280 120.570 0.075 0.000 2.315 125 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 125 I C 2.119 178.322 176.117 0.144 0.000 1.117 125 I CA 0.836 62.200 61.300 0.105 0.000 1.404 125 I CB -0.172 37.896 38.000 0.114 0.000 1.071 125 I HN 0.078 nan 8.210 nan 0.000 0.419 126 Y N 0.863 121.194 120.300 0.052 0.000 2.200 126 Y HA -0.280 4.270 4.550 -0.000 0.000 0.290 126 Y C 2.631 178.569 175.900 0.063 0.000 1.137 126 Y CA 1.328 59.462 58.100 0.057 0.000 1.163 126 Y CB -0.522 37.963 38.460 0.042 0.000 0.988 126 Y HN 0.179 nan 8.280 nan 0.000 0.518 127 c N 0.090 118.719 118.600 0.048 0.000 2.413 127 c HA -0.216 4.354 4.570 -0.000 0.000 0.276 127 c C 2.736 176.790 174.090 -0.061 0.000 1.248 127 c CA 1.395 57.693 56.329 -0.052 0.000 1.742 127 c CB -1.340 41.195 42.510 0.041 0.000 2.017 127 c HN 0.738 nan 8.230 nan 0.000 0.481 128 M N 2.036 121.645 119.600 0.015 0.000 2.132 128 M HA 0.027 4.507 4.480 -0.000 0.000 0.263 128 M C 2.213 178.587 176.300 0.124 0.000 1.065 128 M CA 1.983 57.347 55.300 0.105 0.000 1.122 128 M CB -0.804 31.885 32.600 0.148 0.000 1.365 128 M HN 0.263 nan 8.290 nan 0.000 0.411 129 A N -0.394 122.460 122.820 0.057 0.000 1.940 129 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 129 A C 2.064 179.614 177.584 -0.057 0.000 1.176 129 A CA 1.674 53.732 52.037 0.034 0.000 0.631 129 A CB -0.787 18.214 19.000 0.002 0.000 0.814 129 A HN 0.629 nan 8.150 nan 0.000 0.446 130 Q N -1.178 118.503 119.800 -0.198 0.000 2.291 130 Q HA -0.028 4.312 4.340 -0.000 0.000 0.205 130 Q C 1.532 177.504 176.000 -0.047 0.000 0.970 130 Q CA 0.749 56.441 55.803 -0.185 0.000 0.876 130 Q CB -0.205 28.355 28.738 -0.296 0.000 0.935 130 Q HN 0.521 nan 8.270 nan 0.000 0.455 131 L N -0.348 120.888 121.223 0.022 0.000 2.446 131 L HA 0.113 4.452 4.340 -0.000 0.000 0.219 131 L C 0.739 177.656 176.870 0.079 0.000 1.116 131 L CA 0.503 55.391 54.840 0.079 0.000 0.844 131 L CB -0.299 41.866 42.059 0.177 0.000 0.970 131 L HN 0.077 nan 8.230 nan 0.000 0.457 132 L N 0.297 121.573 121.223 0.088 0.000 2.416 132 L HA 0.069 4.409 4.340 -0.000 0.000 0.272 132 L C 0.126 177.006 176.870 0.017 0.000 1.161 132 L CA -0.084 54.794 54.840 0.062 0.000 0.845 132 L CB 0.219 42.333 42.059 0.092 0.000 1.119 132 L HN 0.042 nan 8.230 nan 0.000 0.464 133 D N 4.086 124.480 120.400 -0.010 0.000 2.336 133 D HA 0.246 4.885 4.640 -0.000 0.000 0.249 133 D C -0.402 175.892 176.300 -0.010 0.000 1.213 133 D CA 0.307 54.298 54.000 -0.016 0.000 0.870 133 D CB 0.766 41.546 40.800 -0.034 0.000 1.076 133 D HN 0.525 nan 8.370 nan 0.000 0.483 157 S N 2.059 117.769 115.700 0.016 0.000 2.537 157 S HA 0.550 5.019 4.470 -0.000 0.000 0.301 157 S C -0.936 173.687 174.600 0.038 0.000 1.092 157 S CA -0.273 57.945 58.200 0.030 0.000 1.048 157 S CB 1.509 64.726 63.200 0.029 0.000 1.053 157 S HN 0.666 nan 8.310 nan 0.000 0.501 158 D N 1.209 121.644 120.400 0.059 0.000 2.414 158 D HA 0.413 5.053 4.640 -0.000 0.000 0.259 158 D C 1.198 177.547 176.300 0.081 0.000 1.269 158 D CA -0.504 53.537 54.000 0.068 0.000 1.028 158 D CB 0.052 40.899 40.800 0.079 0.000 1.093 158 D HN 0.412 nan 8.370 nan 0.000 0.545 159 A N -0.670 122.202 122.820 0.086 0.000 1.972 159 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 159 A C 1.919 179.559 177.584 0.093 0.000 1.169 159 A CA 1.056 53.139 52.037 0.076 0.000 0.635 159 A CB -1.091 17.949 19.000 0.068 0.000 0.810 159 A HN 0.557 nan 8.150 nan 0.000 0.446 160 F N 0.479 120.437 119.950 0.013 0.000 2.113 160 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 160 F C 2.403 178.218 175.800 0.025 0.000 1.103 160 F CA 2.233 60.242 58.000 0.015 0.000 1.248 160 F CB -0.291 38.712 39.000 0.005 0.000 0.999 160 F HN 0.306 nan 8.300 nan 0.000 0.475 161 Q N 0.745 120.622 119.800 0.129 0.000 2.124 161 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 161 Q C 2.244 178.229 176.000 -0.025 0.000 0.977 161 Q CA 1.706 57.536 55.803 0.045 0.000 0.850 161 Q CB -0.322 28.479 28.738 0.104 0.000 0.901 161 Q HN 0.370 nan 8.270 nan 0.000 0.429 162 R N -0.411 120.087 120.500 -0.004 0.000 2.115 162 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 162 R C 2.153 178.462 176.300 0.014 0.000 1.111 162 R CA 1.423 57.526 56.100 0.004 0.000 0.976 162 R CB 0.033 30.341 30.300 0.014 0.000 0.870 162 R HN 0.199 nan 8.270 nan 0.000 0.445 163 K N -0.054 120.325 120.400 -0.034 0.000 2.057 163 K HA -0.139 4.180 4.320 -0.000 0.000 0.207 163 K C 1.808 178.447 176.600 0.064 0.000 1.049 163 K CA 1.034 57.332 56.287 0.019 0.000 0.931 163 K CB -0.146 32.266 32.500 -0.147 0.000 0.714 163 K HN 0.014 nan 8.250 nan 0.000 0.440 164 L N 1.804 122.968 121.223 -0.099 0.000 2.046 164 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 164 L C 2.238 179.144 176.870 0.059 0.000 1.077 164 L CA 1.734 56.554 54.840 -0.034 0.000 0.747 164 L CB -0.534 41.457 42.059 -0.113 0.000 0.896 164 L HN 0.148 nan 8.230 nan 0.000 0.432 165 E N -0.576 119.652 120.200 0.047 0.000 2.110 165 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 165 E C 2.192 178.851 176.600 0.098 0.000 0.988 165 E CA 1.170 57.611 56.400 0.068 0.000 0.804 165 E CB -0.572 29.148 29.700 0.032 0.000 0.745 165 E HN 0.525 nan 8.360 nan 0.000 0.458 166 G N 0.794 109.642 108.800 0.081 0.000 2.440 166 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 166 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 166 G C 1.971 176.779 174.900 -0.153 0.000 1.154 166 G CA 1.057 46.137 45.100 -0.033 0.000 0.767 166 G HN 0.349 nan 8.290 nan 0.000 0.552 167 c N 0.350 118.977 118.600 0.044 0.000 2.388 167 c HA -0.046 4.524 4.570 -0.000 0.000 0.277 167 c C 3.135 177.305 174.090 0.133 0.000 1.210 167 c CA 1.307 57.716 56.329 0.134 0.000 1.743 167 c CB -0.809 41.833 42.510 0.220 0.000 2.047 167 c HN 0.521 nan 8.230 nan 0.000 0.458 168 R N -0.812 119.778 120.500 0.151 0.000 2.075 168 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 168 R C 2.138 178.557 176.300 0.199 0.000 1.126 168 R CA 1.805 58.001 56.100 0.161 0.000 0.963 168 R CB -0.791 29.589 30.300 0.134 0.000 0.858 168 R HN 0.639 nan 8.270 nan 0.000 0.435 169 F N 2.003 122.000 119.950 0.079 0.000 2.069 169 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 169 F C 1.902 177.781 175.800 0.131 0.000 1.113 169 F CA 1.506 59.593 58.000 0.145 0.000 1.214 169 F CB -0.410 38.616 39.000 0.043 0.000 0.978 169 F HN -0.122 nan 8.300 nan 0.000 0.474 170 L N -0.517 120.562 121.223 -0.240 0.000 2.083 170 L HA -0.259 4.081 4.340 -0.000 0.000 0.209 170 L C 2.683 179.448 176.870 -0.175 0.000 1.083 170 L CA 1.486 56.116 54.840 -0.350 0.000 0.752 170 L CB -1.122 40.806 42.059 -0.219 0.000 0.899 170 L HN 0.302 nan 8.230 nan 0.000 0.433 171 H N 0.438 119.452 119.070 -0.094 0.000 2.353 171 H HA -0.112 4.444 4.556 0.000 0.000 0.300 171 H C 2.082 177.331 175.328 -0.133 0.000 1.090 171 H CA 1.683 57.719 56.048 -0.019 0.000 1.327 171 H CB -0.114 29.660 29.762 0.020 0.000 1.383 171 H HN 0.292 nan 8.280 nan 0.000 0.508 172 G N -0.642 108.139 108.800 -0.031 0.000 2.422 172 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 172 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 172 G C 1.761 176.074 174.900 -0.977 0.000 1.146 172 G CA 0.796 45.713 45.100 -0.306 0.000 0.769 172 G HN 0.535 nan 8.290 nan 0.000 0.547 173 Y N 1.013 120.592 120.300 -1.201 0.000 2.145 173 Y HA -0.149 4.400 4.550 -0.000 0.000 0.286 173 Y C 2.794 178.383 175.900 -0.517 0.000 1.145 173 Y CA 1.993 59.422 58.100 -1.118 0.000 1.148 173 Y CB -0.415 37.527 38.460 -0.864 0.000 0.981 173 Y HN 0.290 nan 8.280 nan 0.000 0.507 174 H N 0.080 118.905 119.070 -0.408 0.000 2.353 174 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 174 H C 2.454 177.631 175.328 -0.251 0.000 1.090 174 H CA 1.677 57.502 56.048 -0.371 0.000 1.327 174 H CB -0.209 29.421 29.762 -0.219 0.000 1.383 174 H HN 0.251 nan 8.280 nan 0.000 0.508 175 R N 0.760 121.231 120.500 -0.047 0.000 2.081 175 R HA -0.136 4.203 4.340 -0.000 0.000 0.235 175 R C 2.298 178.608 176.300 0.017 0.000 1.131 175 R CA 1.040 57.152 56.100 0.020 0.000 0.960 175 R CB -1.002 29.329 30.300 0.051 0.000 0.856 175 R HN 0.261 nan 8.270 nan 0.000 0.436 176 F N 1.324 121.100 119.950 -0.290 0.000 2.091 176 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 176 F C 2.149 177.841 175.800 -0.180 0.000 1.103 176 F CA 1.708 59.571 58.000 -0.229 0.000 1.228 176 F CB -0.266 38.503 39.000 -0.384 0.000 0.984 176 F HN -0.048 nan 8.300 nan 0.000 0.477 177 M N -0.375 119.012 119.600 -0.356 0.000 2.213 177 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 177 M C 2.205 178.358 176.300 -0.244 0.000 1.062 177 M CA 1.822 56.884 55.300 -0.396 0.000 1.105 177 M CB -1.945 30.414 32.600 -0.401 0.000 1.385 177 M HN 0.418 nan 8.290 nan 0.000 0.417 178 H N 0.403 119.354 119.070 -0.200 0.000 2.321 178 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 178 H C 1.993 177.250 175.328 -0.117 0.000 1.087 178 H CA 2.403 58.377 56.048 -0.123 0.000 1.319 178 H CB 0.033 29.745 29.762 -0.084 0.000 1.379 178 H HN 0.241 nan 8.280 nan 0.000 0.501 179 S N -0.554 115.004 115.700 -0.238 0.000 2.382 179 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 179 S C 2.390 176.835 174.600 -0.259 0.000 1.027 179 S CA 1.132 59.195 58.200 -0.227 0.000 0.991 179 S CB -0.403 62.754 63.200 -0.072 0.000 0.823 179 S HN 0.271 nan 8.310 nan 0.000 0.469 180 V N 1.592 121.311 119.914 -0.326 0.000 2.343 180 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 180 V C 2.609 178.661 176.094 -0.071 0.000 1.051 180 V CA 1.958 64.132 62.300 -0.211 0.000 1.036 180 V CB -1.392 30.185 31.823 -0.410 0.000 0.654 180 V HN 0.593 nan 8.190 nan 0.000 0.451 181 G N -0.444 108.288 108.800 -0.114 0.000 2.432 181 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 181 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 181 G C 1.709 176.556 174.900 -0.087 0.000 1.135 181 G CA 0.300 45.376 45.100 -0.040 0.000 0.767 181 G HN 0.292 nan 8.290 nan 0.000 0.550 182 R N 0.188 120.556 120.500 -0.219 0.000 2.075 182 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 182 R C 2.716 178.939 176.300 -0.129 0.000 1.126 182 R CA 0.755 56.742 56.100 -0.189 0.000 0.963 182 R CB -1.201 28.947 30.300 -0.253 0.000 0.858 182 R HN 0.351 nan 8.270 nan 0.000 0.435 183 V N 0.508 120.302 119.914 -0.200 0.000 2.343 183 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 183 V C 2.142 178.140 176.094 -0.161 0.000 1.051 183 V CA 1.603 63.718 62.300 -0.308 0.000 1.036 183 V CB -0.582 30.795 31.823 -0.743 0.000 0.654 183 V HN 0.154 nan 8.190 nan 0.000 0.451 184 F N 1.108 120.929 119.950 -0.215 0.000 2.234 184 F HA -0.180 4.347 4.527 0.000 0.000 0.299 184 F C 2.703 178.443 175.800 -0.099 0.000 1.087 184 F CA 1.188 59.004 58.000 -0.307 0.000 1.340 184 F CB -0.286 38.494 39.000 -0.366 0.000 1.031 184 F HN 0.301 nan 8.300 nan 0.000 0.500 185 S N -0.171 115.600 115.700 0.118 0.000 2.474 185 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 185 S C 1.368 176.031 174.600 0.105 0.000 0.997 185 S CA 0.781 59.025 58.200 0.073 0.000 0.949 185 S CB -0.385 62.824 63.200 0.015 0.000 0.766 185 S HN 0.395 nan 8.310 nan 0.000 0.517 186 K N -0.446 120.037 120.400 0.138 0.000 2.372 186 K HA 0.192 4.512 4.320 -0.000 0.000 0.200 186 K C -0.365 176.359 176.600 0.208 0.000 1.022 186 K CA -0.490 55.870 56.287 0.122 0.000 1.125 186 K CB 0.157 32.685 32.500 0.045 0.000 0.855 186 K HN 0.329 nan 8.250 nan 0.000 0.524 187 W N 0.000 121.322 121.300 0.037 0.000 2.388 187 W HA 0.000 4.660 4.660 0.000 0.000 0.303 187 W CA 0.000 57.401 57.345 0.094 0.000 1.226 187 W CB 0.000 29.579 29.460 0.198 0.000 1.126 187 W HN 0.000 nan 8.180 nan 0.000 0.535