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 2rl9_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTcDLVGEKG KESEKELALL KRLTPLFQKS FESTVGQSPD MYSYVFRVcR DATA SEQUENCE EAGQHSSGAG LVQIQKSNGK ETVVGRFNET QIFQGSNWIM LIYKGGDEYD DATA SEQUENCE NHcGREQRRA VVMIScNRHT LADNFNPVSE ERGKVQDcFY LFEMDSSLAc DATA SEQUENCE S 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 0.000 176.603 176.600 0.005 0.000 0.988 4 K CA 0.000 56.323 56.287 0.061 0.000 0.838 4 K CB 0.000 32.581 32.500 0.136 0.000 1.064 5 T N 0.045 114.607 114.554 0.015 0.000 2.807 5 T HA 0.460 4.814 4.350 0.007 0.000 0.277 5 T C -0.118 174.626 174.700 0.073 0.000 1.006 5 T CA -0.357 61.669 62.100 -0.123 0.000 1.006 5 T CB 0.778 69.586 68.868 -0.100 0.000 1.274 5 T HN 0.597 nan 8.240 nan 0.000 0.569 6 c N 2.515 121.124 118.600 0.015 0.000 2.679 6 c HA 0.349 4.923 4.570 0.007 0.000 0.417 6 c C 0.032 174.225 174.090 0.172 0.000 1.302 6 c CA -0.130 56.329 56.329 0.217 0.000 1.973 6 c CB -0.843 41.782 42.510 0.192 0.000 2.715 6 c HN 0.730 nan 8.230 nan 0.000 0.628 7 D N 1.859 122.361 120.400 0.170 0.000 2.278 7 D HA 0.614 5.258 4.640 0.007 0.000 0.245 7 D C -0.219 176.147 176.300 0.110 0.000 1.052 7 D CA -0.107 53.957 54.000 0.106 0.000 0.834 7 D CB 1.010 41.846 40.800 0.060 0.000 1.194 7 D HN 0.338 nan 8.370 nan 0.000 0.481 8 L N 0.719 121.998 121.223 0.092 0.000 2.365 8 L HA 0.469 4.814 4.340 0.007 0.000 0.267 8 L C 0.360 177.271 176.870 0.068 0.000 1.033 8 L CA -1.386 53.508 54.840 0.090 0.000 0.802 8 L CB 1.370 43.481 42.059 0.086 0.000 1.267 8 L HN 0.060 nan 8.230 nan 0.000 0.457 9 V N 1.386 121.339 119.914 0.065 0.000 2.585 9 V HA 0.546 4.670 4.120 0.007 0.000 0.296 9 V C 0.365 176.482 176.094 0.039 0.000 1.035 9 V CA 0.964 63.293 62.300 0.049 0.000 1.084 9 V CB 0.050 31.901 31.823 0.046 0.000 0.953 9 V HN 0.931 nan 8.190 nan 0.000 0.483 10 G N 4.380 113.199 108.800 0.032 0.000 2.697 10 G HA2 -0.117 3.848 3.960 0.007 0.000 0.686 10 G HA3 -0.117 3.848 3.960 0.007 0.000 0.686 10 G C -0.489 174.426 174.900 0.025 0.000 1.179 10 G CA -0.053 45.063 45.100 0.026 0.000 0.765 10 G HN 1.238 nan 8.290 nan 0.000 0.649 11 E N 0.117 120.329 120.200 0.020 0.000 2.442 11 E HA 0.320 4.674 4.350 0.007 0.000 0.260 11 E C 0.758 177.371 176.600 0.022 0.000 1.148 11 E CA -0.183 56.228 56.400 0.019 0.000 0.976 11 E CB 0.346 30.055 29.700 0.015 0.000 0.967 11 E HN 0.540 nan 8.360 nan 0.000 0.454 12 K N 0.538 120.950 120.400 0.021 0.000 2.448 12 K HA 0.129 4.453 4.320 0.007 0.000 0.278 12 K C 0.517 177.130 176.600 0.021 0.000 1.009 12 K CA 1.498 57.799 56.287 0.023 0.000 0.995 12 K CB 0.348 32.861 32.500 0.022 0.000 0.917 12 K HN 0.675 nan 8.250 nan 0.000 0.481 13 G N 3.832 112.645 108.800 0.022 0.000 2.345 13 G HA2 -0.233 3.731 3.960 0.007 0.000 0.218 13 G HA3 -0.233 3.731 3.960 0.007 0.000 0.218 13 G C 0.628 175.540 174.900 0.018 0.000 1.058 13 G CA 0.088 45.200 45.100 0.019 0.000 0.632 13 G HN 0.541 nan 8.290 nan 0.000 0.508 14 K N 1.792 122.203 120.400 0.019 0.000 2.458 14 K HA 0.196 4.521 4.320 0.007 0.000 0.194 14 K C 0.637 177.250 176.600 0.022 0.000 1.024 14 K CA 0.174 56.472 56.287 0.018 0.000 1.108 14 K CB 0.264 32.774 32.500 0.016 0.000 0.846 14 K HN 0.683 nan 8.250 nan 0.000 0.518 15 E N 1.098 121.313 120.200 0.026 0.000 2.373 15 E HA 0.038 4.392 4.350 0.007 0.000 0.263 15 E C -0.216 176.403 176.600 0.031 0.000 1.073 15 E CA -0.155 56.265 56.400 0.033 0.000 0.894 15 E CB 0.791 30.514 29.700 0.039 0.000 1.008 15 E HN -0.140 nan 8.360 nan 0.000 0.420 16 S N 1.389 117.110 115.700 0.035 0.000 2.498 16 S HA -0.041 4.433 4.470 0.007 0.000 0.281 16 S C 0.895 175.515 174.600 0.034 0.000 1.265 16 S CA -0.253 57.966 58.200 0.032 0.000 1.071 16 S CB 0.568 63.791 63.200 0.037 0.000 0.894 16 S HN 0.530 nan 8.310 nan 0.000 0.491 17 E N 4.220 124.436 120.200 0.026 0.000 2.204 17 E HA -0.061 4.293 4.350 0.007 0.000 0.194 17 E C 1.695 178.310 176.600 0.024 0.000 0.989 17 E CA 1.350 57.764 56.400 0.024 0.000 0.824 17 E CB 0.126 29.836 29.700 0.016 0.000 0.756 17 E HN 0.711 nan 8.360 nan 0.000 0.477 18 K N 0.132 120.547 120.400 0.025 0.000 2.001 18 K HA -0.117 4.208 4.320 0.007 0.000 0.208 18 K C 2.057 178.681 176.600 0.040 0.000 1.048 18 K CA 1.437 57.739 56.287 0.026 0.000 0.932 18 K CB -0.078 32.438 32.500 0.027 0.000 0.715 18 K HN 0.160 nan 8.250 nan 0.000 0.437 19 E N 0.846 121.079 120.200 0.056 0.000 2.153 19 E HA -0.168 4.186 4.350 0.007 0.000 0.194 19 E C 2.101 178.743 176.600 0.071 0.000 0.988 19 E CA 0.844 57.289 56.400 0.075 0.000 0.811 19 E CB -0.063 29.690 29.700 0.088 0.000 0.746 19 E HN 0.243 nan 8.360 nan 0.000 0.466 20 L N 0.496 121.755 121.223 0.059 0.000 2.056 20 L HA -0.129 4.216 4.340 0.007 0.000 0.207 20 L C 2.600 179.498 176.870 0.048 0.000 1.078 20 L CA 0.946 55.821 54.840 0.060 0.000 0.749 20 L CB -0.420 41.668 42.059 0.048 0.000 0.901 20 L HN 0.105 nan 8.230 nan 0.000 0.433 21 A N -0.280 122.559 122.820 0.032 0.000 1.978 21 A HA -0.178 4.146 4.320 0.007 0.000 0.220 21 A C 2.281 179.872 177.584 0.011 0.000 1.170 21 A CA 1.435 53.482 52.037 0.015 0.000 0.636 21 A CB -0.585 18.419 19.000 0.006 0.000 0.810 21 A HN 0.377 nan 8.150 nan 0.000 0.448 22 L N -0.975 120.263 121.223 0.024 0.000 2.095 22 L HA -0.060 4.284 4.340 0.007 0.000 0.204 22 L C 2.524 179.420 176.870 0.043 0.000 1.080 22 L CA 0.709 55.560 54.840 0.019 0.000 0.759 22 L CB -0.266 41.807 42.059 0.024 0.000 0.914 22 L HN 0.398 nan 8.230 nan 0.000 0.439 23 L N -0.112 121.162 121.223 0.085 0.000 2.042 23 L HA -0.298 4.047 4.340 0.007 0.000 0.210 23 L C 2.650 179.582 176.870 0.103 0.000 1.076 23 L CA 1.482 56.417 54.840 0.158 0.000 0.749 23 L CB -0.406 41.766 42.059 0.190 0.000 0.893 23 L HN 0.283 nan 8.230 nan 0.000 0.432 24 K N 0.120 120.546 120.400 0.044 0.000 2.103 24 K HA -0.249 4.075 4.320 0.007 0.000 0.207 24 K C 2.290 178.836 176.600 -0.091 0.000 1.048 24 K CA 1.390 57.665 56.287 -0.019 0.000 0.930 24 K CB -0.029 32.468 32.500 -0.006 0.000 0.716 24 K HN 0.145 nan 8.250 nan 0.000 0.444 25 R N 0.551 121.012 120.500 -0.064 0.000 2.092 25 R HA -0.042 4.302 4.340 0.007 0.000 0.231 25 R C 1.931 178.155 176.300 -0.127 0.000 1.119 25 R CA 1.025 57.076 56.100 -0.083 0.000 0.970 25 R CB -0.073 30.195 30.300 -0.053 0.000 0.864 25 R HN 0.217 nan 8.270 nan 0.000 0.440 26 L N 0.445 121.596 121.223 -0.120 0.000 2.610 26 L HA -0.003 4.341 4.340 0.007 0.000 0.232 26 L C 1.802 178.370 176.870 -0.504 0.000 1.149 26 L CA 0.328 55.084 54.840 -0.140 0.000 0.872 26 L CB -0.249 41.848 42.059 0.064 0.000 0.992 26 L HN 0.230 nan 8.230 nan 0.000 0.447 27 T N 1.137 115.208 114.554 -0.806 0.000 2.620 27 T HA -0.162 4.192 4.350 0.007 0.000 0.267 27 T C -0.421 173.761 174.700 -0.864 0.000 1.044 27 T CA 1.934 63.209 62.100 -1.374 0.000 1.161 27 T CB -1.189 67.288 68.868 -0.652 0.000 0.862 27 T HN 0.338 nan 8.240 nan 0.000 0.438 28 P HA 0.001 nan 4.420 nan 0.000 0.226 28 P C 1.087 178.317 177.300 -0.117 0.000 1.146 28 P CA 0.955 63.933 63.100 -0.204 0.000 0.773 28 P CB -0.292 31.331 31.700 -0.127 0.000 0.772 29 L N -2.986 118.174 121.223 -0.106 0.000 2.585 29 L HA 0.116 4.460 4.340 0.007 0.000 0.226 29 L C 2.181 179.144 176.870 0.154 0.000 1.113 29 L CA -0.033 54.846 54.840 0.066 0.000 0.876 29 L CB -0.640 41.512 42.059 0.155 0.000 1.072 29 L HN -0.179 nan 8.230 nan 0.000 0.468 30 F N 1.723 121.624 119.950 -0.083 0.000 2.126 30 F HA -0.260 4.270 4.527 0.006 0.000 0.299 30 F C 2.737 178.437 175.800 -0.167 0.000 1.096 30 F CA 1.369 59.289 58.000 -0.133 0.000 1.255 30 F CB -1.036 37.897 39.000 -0.112 0.000 0.997 30 F HN 0.362 nan 8.300 nan 0.000 0.479 31 Q N 0.676 120.511 119.800 0.058 0.000 2.369 31 Q HA -0.078 4.266 4.340 0.007 0.000 0.206 31 Q C 0.392 176.311 176.000 -0.136 0.000 0.963 31 Q CA 0.731 56.507 55.803 -0.045 0.000 0.894 31 Q CB -0.251 28.464 28.738 -0.039 0.000 0.965 31 Q HN 0.256 nan 8.270 nan 0.000 0.475 32 K N 1.127 121.418 120.400 -0.183 0.000 2.126 32 K HA 0.340 4.664 4.320 0.007 0.000 0.257 32 K C -0.675 175.551 176.600 -0.624 0.000 1.007 32 K CA -0.187 55.862 56.287 -0.397 0.000 0.928 32 K CB 1.484 33.727 32.500 -0.429 0.000 1.013 32 K HN -0.029 nan 8.250 nan 0.000 0.473 33 S N 1.443 116.648 115.700 -0.825 0.000 2.536 33 S HA 0.654 5.128 4.470 0.007 0.000 0.287 33 S C -1.641 172.384 174.600 -0.958 0.000 1.101 33 S CA -0.799 56.958 58.200 -0.739 0.000 0.950 33 S CB 0.417 63.394 63.200 -0.371 0.000 1.056 33 S HN 0.368 nan 8.310 nan 0.000 0.481 34 F N 2.327 122.134 119.950 -0.239 0.000 2.532 34 F HA 0.682 5.212 4.527 0.005 0.000 0.321 34 F C 0.347 175.995 175.800 -0.254 0.000 1.089 34 F CA -0.687 57.160 58.000 -0.254 0.000 0.926 34 F CB 1.812 40.555 39.000 -0.429 0.000 1.168 34 F HN 0.460 nan 8.300 nan 0.000 0.459 35 E N 1.252 121.551 120.200 0.166 0.000 2.367 35 E HA 0.651 5.005 4.350 0.007 0.000 0.273 35 E C -1.684 175.197 176.600 0.470 0.000 0.903 35 E CA -0.441 56.111 56.400 0.254 0.000 0.764 35 E CB 2.491 32.282 29.700 0.151 0.000 1.252 35 E HN 0.575 nan 8.360 nan 0.000 0.446 36 S N 1.173 117.169 115.700 0.493 0.000 2.542 36 S HA 0.447 4.921 4.470 0.007 0.000 0.276 36 S C -1.702 173.117 174.600 0.365 0.000 1.148 36 S CA -0.441 58.022 58.200 0.438 0.000 0.886 36 S CB 1.378 64.871 63.200 0.488 0.000 1.109 36 S HN 0.324 nan 8.310 nan 0.000 0.458 37 T N 3.784 118.491 114.554 0.255 0.000 2.842 37 T HA 0.587 4.942 4.350 0.007 0.000 0.308 37 T C -0.585 174.230 174.700 0.192 0.000 1.041 37 T CA -0.338 61.883 62.100 0.203 0.000 0.964 37 T CB 0.914 69.859 68.868 0.129 0.000 0.972 37 T HN 0.477 nan 8.240 nan 0.000 0.460 38 V N 2.182 122.246 119.914 0.251 0.000 2.994 38 V HA 1.002 5.126 4.120 0.007 0.000 0.318 38 V C 0.710 176.911 176.094 0.179 0.000 1.085 38 V CA -0.253 62.179 62.300 0.221 0.000 0.998 38 V CB 1.492 33.493 31.823 0.297 0.000 1.063 38 V HN 1.215 nan 8.190 nan 0.000 0.447 39 G N 1.716 110.588 108.800 0.120 0.000 2.541 39 G HA2 -0.020 3.945 3.960 0.007 0.000 0.686 39 G HA3 -0.020 3.945 3.960 0.007 0.000 0.686 39 G C -0.413 174.490 174.900 0.006 0.000 1.286 39 G CA -0.054 45.081 45.100 0.058 0.000 0.894 39 G HN 0.490 nan 8.290 nan 0.000 0.575 40 Q N -0.826 118.961 119.800 -0.023 0.000 2.389 40 Q HA 0.378 4.722 4.340 0.007 0.000 0.198 40 Q C 2.213 178.183 176.000 -0.050 0.000 0.967 40 Q CA 1.839 57.627 55.803 -0.026 0.000 0.863 40 Q CB 0.275 29.003 28.738 -0.016 0.000 0.987 40 Q HN 0.619 nan 8.270 nan 0.000 0.557 41 S N -0.672 114.983 115.700 -0.074 0.000 4.471 41 S HA 0.097 4.571 4.470 0.007 0.000 0.191 41 S C -2.015 172.505 174.600 -0.134 0.000 1.128 41 S CA 0.038 58.186 58.200 -0.086 0.000 1.153 41 S CB -0.438 62.731 63.200 -0.051 0.000 1.583 41 S HN 0.171 nan 8.310 nan 0.000 0.590 42 P HA 0.248 nan 4.420 nan 0.000 0.253 42 P C -0.425 176.741 177.300 -0.224 0.000 1.281 42 P CA 0.932 63.960 63.100 -0.120 0.000 0.792 42 P CB 0.093 31.766 31.700 -0.045 0.000 1.193 43 D N -1.228 118.992 120.400 -0.301 0.000 2.525 43 D HA 0.080 4.725 4.640 0.007 0.000 0.231 43 D C 0.430 176.381 176.300 -0.581 0.000 1.216 43 D CA -0.071 53.673 54.000 -0.427 0.000 0.813 43 D CB 0.304 41.069 40.800 -0.057 0.000 1.108 43 D HN -0.072 nan 8.370 nan 0.000 0.524 44 M N 2.127 121.474 119.600 -0.421 0.000 3.047 44 M HA -0.007 4.477 4.480 0.007 0.000 0.296 44 M C -1.090 175.015 176.300 -0.325 0.000 1.669 44 M CA 0.623 55.769 55.300 -0.257 0.000 1.574 44 M CB -1.296 31.210 32.600 -0.157 0.000 1.656 44 M HN -0.054 nan 8.290 nan 0.000 0.481 45 Y N -0.151 120.134 120.300 -0.026 0.000 2.487 45 Y HA 0.433 4.987 4.550 0.006 0.000 0.337 45 Y C 0.486 176.298 175.900 -0.147 0.000 1.076 45 Y CA -1.055 56.954 58.100 -0.152 0.000 1.115 45 Y CB 1.812 40.103 38.460 -0.280 0.000 1.235 45 Y HN 0.426 nan 8.280 nan 0.000 0.468 46 S N 2.178 117.853 115.700 -0.042 0.000 2.659 46 S HA 0.534 5.009 4.470 0.007 0.000 0.312 46 S C -1.840 172.721 174.600 -0.066 0.000 1.114 46 S CA -0.499 57.716 58.200 0.024 0.000 1.063 46 S CB -0.080 63.152 63.200 0.053 0.000 0.996 46 S HN 0.459 nan 8.310 nan 0.000 0.478 47 Y N 3.301 123.769 120.300 0.280 0.000 2.335 47 Y HA 0.490 5.044 4.550 0.006 0.000 0.339 47 Y C 0.148 176.193 175.900 0.241 0.000 0.987 47 Y CA -0.699 57.569 58.100 0.281 0.000 1.140 47 Y CB 1.399 40.128 38.460 0.449 0.000 1.173 47 Y HN 0.357 nan 8.280 nan 0.000 0.486 48 V N 5.714 125.772 119.914 0.241 0.000 2.370 48 V HA 0.310 4.434 4.120 0.007 0.000 0.283 48 V C -0.791 175.365 176.094 0.103 0.000 1.023 48 V CA -0.856 61.514 62.300 0.116 0.000 0.857 48 V CB 1.049 32.904 31.823 0.055 0.000 0.985 48 V HN 0.534 nan 8.190 nan 0.000 0.443 49 F N 6.221 126.025 119.950 -0.244 0.000 2.520 49 F HA 0.811 5.342 4.527 0.006 0.000 0.322 49 F C -0.164 175.583 175.800 -0.088 0.000 1.103 49 F CA -0.894 56.965 58.000 -0.235 0.000 0.926 49 F CB 1.489 40.125 39.000 -0.607 0.000 1.154 49 F HN 0.402 nan 8.300 nan 0.000 0.453 50 R N 3.608 123.763 120.500 -0.575 0.000 2.774 50 R HA 0.644 4.988 4.340 0.007 0.000 0.272 50 R C -1.847 174.073 176.300 -0.634 0.000 1.000 50 R CA -1.276 54.438 56.100 -0.644 0.000 0.906 50 R CB 2.366 32.454 30.300 -0.354 0.000 1.227 50 R HN 0.432 nan 8.270 nan 0.000 0.468 51 V N 1.518 121.171 119.914 -0.435 0.000 2.304 51 V HA 0.100 4.224 4.120 0.007 0.000 0.269 51 V C 0.336 176.211 176.094 -0.365 0.000 1.036 51 V CA -0.562 61.642 62.300 -0.161 0.000 0.840 51 V CB 0.623 32.485 31.823 0.066 0.000 1.036 51 V HN 1.046 nan 8.190 nan 0.000 0.466 52 c N 4.090 122.449 118.600 -0.402 0.000 4.456 52 c HA -0.125 4.449 4.570 0.007 0.000 0.288 52 c C 0.808 174.043 174.090 -1.425 0.000 1.374 52 c CA 0.308 56.078 56.329 -0.932 0.000 1.956 52 c CB -2.533 39.371 42.510 -1.010 0.000 1.255 52 c HN 0.872 nan 8.230 nan 0.000 0.788 53 R N 0.078 119.836 120.500 -1.238 0.000 2.771 53 R HA 0.526 4.870 4.340 0.007 0.000 0.274 53 R C -0.318 175.641 176.300 -0.570 0.000 0.987 53 R CA -0.757 54.812 56.100 -0.884 0.000 0.908 53 R CB 0.904 30.921 30.300 -0.473 0.000 1.213 53 R HN 0.337 nan 8.270 nan 0.000 0.468 54 E N 1.213 121.297 120.200 -0.193 0.000 2.491 54 E HA 0.077 4.432 4.350 0.007 0.000 0.250 54 E C 0.251 176.839 176.600 -0.021 0.000 1.061 54 E CA 0.316 56.761 56.400 0.074 0.000 0.942 54 E CB 0.629 30.378 29.700 0.081 0.000 0.957 54 E HN 0.643 nan 8.360 nan 0.000 0.480 55 A N 3.910 126.733 122.820 0.005 0.000 2.275 55 A HA 0.339 4.664 4.320 0.007 0.000 0.212 55 A C 0.921 178.506 177.584 0.002 0.000 1.201 55 A CA 0.440 52.463 52.037 -0.023 0.000 0.843 55 A CB 0.137 19.137 19.000 0.001 0.000 0.873 55 A HN 0.572 nan 8.150 nan 0.000 0.492 56 G N -1.755 107.058 108.800 0.021 0.000 2.597 56 G HA2 0.499 4.463 3.960 0.007 0.000 0.317 56 G HA3 0.499 4.463 3.960 0.007 0.000 0.317 56 G C -0.155 174.792 174.900 0.079 0.000 1.230 56 G CA -0.368 44.753 45.100 0.034 0.000 0.996 56 G HN 0.214 nan 8.290 nan 0.000 0.490 57 Q N -0.922 118.983 119.800 0.175 0.000 2.165 57 Q HA 0.193 4.537 4.340 0.007 0.000 0.245 57 Q C -0.240 175.916 176.000 0.261 0.000 0.841 57 Q CA -0.048 55.869 55.803 0.190 0.000 1.078 57 Q CB 0.602 29.435 28.738 0.159 0.000 1.169 57 Q HN 0.631 nan 8.270 nan 0.000 0.475 58 H N -1.493 117.568 119.070 -0.014 0.000 3.078 58 H HA 0.207 4.767 4.556 0.007 0.000 0.263 58 H C 0.244 175.560 175.328 -0.020 0.000 1.177 58 H CA -0.428 55.610 56.048 -0.016 0.000 1.128 58 H CB 0.973 30.724 29.762 -0.018 0.000 1.623 58 H HN 0.052 nan 8.280 nan 0.000 0.592 59 S N -0.151 115.600 115.700 0.085 0.000 3.473 59 S HA -0.229 4.245 4.470 0.007 0.000 0.339 59 S C 1.399 176.009 174.600 0.016 0.000 1.148 59 S CA 0.922 59.144 58.200 0.038 0.000 0.969 59 S CB -1.862 61.346 63.200 0.013 0.000 0.936 59 S HN 0.700 nan 8.310 nan 0.000 0.530 60 S N 0.102 115.812 115.700 0.017 0.000 2.631 60 S HA 0.452 4.927 4.470 0.007 0.000 0.217 60 S C 1.370 175.902 174.600 -0.114 0.000 0.958 60 S CA 0.448 58.627 58.200 -0.035 0.000 0.920 60 S CB 0.245 63.431 63.200 -0.023 0.000 0.776 60 S HN 2.066 nan 8.310 nan 0.000 0.517 61 G N 0.892 109.622 108.800 -0.117 0.000 2.212 61 G HA2 -0.028 3.936 3.960 0.007 0.000 0.255 61 G HA3 -0.028 3.936 3.960 0.007 0.000 0.255 61 G C 0.095 174.773 174.900 -0.371 0.000 1.062 61 G CA -0.255 44.654 45.100 -0.319 0.000 0.815 61 G HN 1.182 nan 8.290 nan 0.000 0.497 62 A N -0.353 122.407 122.820 -0.100 0.000 2.366 62 A HA 0.746 5.070 4.320 0.007 0.000 0.272 62 A C 1.488 179.098 177.584 0.043 0.000 1.135 62 A CA 0.937 52.927 52.037 -0.078 0.000 0.804 62 A CB 1.025 19.997 19.000 -0.046 0.000 1.064 62 A HN 1.501 nan 8.150 nan 0.000 0.499 63 G N 0.852 109.585 108.800 -0.112 0.000 2.796 63 G HA2 0.417 4.382 3.960 0.007 0.000 0.210 63 G HA3 0.417 4.382 3.960 0.007 0.000 0.210 63 G C 0.053 175.048 174.900 0.158 0.000 1.146 63 G CA 0.275 45.255 45.100 -0.200 0.000 0.779 63 G HN 0.703 nan 8.290 nan 0.000 0.535 64 L N 1.093 122.393 121.223 0.127 0.000 2.676 64 L HA 0.486 4.830 4.340 0.007 0.000 0.262 64 L C -1.131 175.780 176.870 0.068 0.000 0.932 64 L CA -1.012 53.935 54.840 0.179 0.000 0.932 64 L CB 2.175 44.352 42.059 0.196 0.000 1.355 64 L HN -0.017 nan 8.230 nan 0.000 0.421 65 V N 1.311 121.268 119.914 0.071 0.000 2.815 65 V HA 0.608 4.732 4.120 0.007 0.000 0.314 65 V C -0.783 175.341 176.094 0.050 0.000 1.064 65 V CA -0.619 61.692 62.300 0.018 0.000 0.952 65 V CB 1.747 33.556 31.823 -0.024 0.000 1.020 65 V HN 0.877 nan 8.190 nan 0.000 0.439 66 Q N 2.808 122.578 119.800 -0.051 0.000 2.368 66 Q HA 0.578 4.923 4.340 0.007 0.000 0.263 66 Q C -1.397 174.511 176.000 -0.153 0.000 1.009 66 Q CA -0.569 55.106 55.803 -0.214 0.000 0.818 66 Q CB 1.526 30.105 28.738 -0.265 0.000 1.239 66 Q HN 0.880 nan 8.270 nan 0.000 0.464 67 I N 3.370 123.865 120.570 -0.125 0.000 2.331 67 I HA 0.189 4.363 4.170 0.007 0.000 0.292 67 I C 0.052 176.198 176.117 0.049 0.000 0.998 67 I CA -0.534 60.749 61.300 -0.028 0.000 1.267 67 I CB 1.640 39.632 38.000 -0.013 0.000 1.386 67 I HN 0.537 nan 8.210 nan 0.000 0.476 68 Q N 5.458 125.307 119.800 0.082 0.000 2.361 68 Q HA 0.075 4.419 4.340 0.007 0.000 0.250 68 Q C 0.826 176.826 176.000 0.001 0.000 1.023 68 Q CA -0.333 55.514 55.803 0.074 0.000 0.915 68 Q CB 0.871 29.661 28.738 0.086 0.000 1.238 68 Q HN 0.416 nan 8.270 nan 0.000 0.451 69 K N 1.148 121.530 120.400 -0.030 0.000 2.089 69 K HA -0.254 4.070 4.320 0.007 0.000 0.210 69 K C 1.885 178.472 176.600 -0.022 0.000 1.048 69 K CA 2.241 58.514 56.287 -0.023 0.000 0.926 69 K CB -0.144 32.337 32.500 -0.032 0.000 0.714 69 K HN 0.750 nan 8.250 nan 0.000 0.448 70 S N 1.208 116.884 115.700 -0.040 0.000 2.359 70 S HA -0.210 4.264 4.470 0.007 0.000 0.222 70 S C 1.311 175.905 174.600 -0.009 0.000 1.038 70 S CA 1.608 59.791 58.200 -0.027 0.000 1.051 70 S CB -0.673 62.504 63.200 -0.038 0.000 0.944 70 S HN 0.516 nan 8.310 nan 0.000 0.433 71 N N 0.531 119.230 118.700 -0.001 0.000 2.204 71 N HA 0.237 4.981 4.740 0.007 0.000 0.219 71 N C 1.161 176.682 175.510 0.018 0.000 1.151 71 N CA 0.517 53.573 53.050 0.010 0.000 0.867 71 N CB -0.142 38.354 38.487 0.014 0.000 1.043 71 N HN 0.721 nan 8.380 nan 0.000 0.516 72 G N 1.181 109.991 108.800 0.016 0.000 2.200 72 G HA2 -0.372 3.593 3.960 0.007 0.000 0.267 72 G HA3 -0.372 3.593 3.960 0.007 0.000 0.267 72 G C -0.120 174.795 174.900 0.025 0.000 0.993 72 G CA 0.476 45.590 45.100 0.023 0.000 0.701 72 G HN 0.479 nan 8.290 nan 0.000 0.524 73 K N 0.636 121.050 120.400 0.022 0.000 2.412 73 K HA 0.238 4.562 4.320 0.007 0.000 0.281 73 K C 0.370 176.955 176.600 -0.026 0.000 1.027 73 K CA 0.018 56.311 56.287 0.011 0.000 0.989 73 K CB 0.706 33.220 32.500 0.022 0.000 0.935 73 K HN 0.452 nan 8.250 nan 0.000 0.475 74 E N 2.318 122.459 120.200 -0.099 0.000 2.115 74 E HA 0.098 4.452 4.350 0.007 0.000 0.282 74 E C -1.073 175.420 176.600 -0.177 0.000 0.987 74 E CA -0.375 55.918 56.400 -0.178 0.000 0.797 74 E CB 0.964 30.443 29.700 -0.369 0.000 1.086 74 E HN 0.352 nan 8.360 nan 0.000 0.397 75 T N 3.181 117.659 114.554 -0.127 0.000 2.823 75 T HA 0.282 4.636 4.350 0.007 0.000 0.279 75 T C -0.516 174.106 174.700 -0.129 0.000 0.998 75 T CA -0.636 61.393 62.100 -0.120 0.000 0.994 75 T CB 1.363 70.170 68.868 -0.101 0.000 0.960 75 T HN 0.206 nan 8.240 nan 0.000 0.448 76 V N 4.521 124.359 119.914 -0.126 0.000 2.408 76 V HA 0.106 4.230 4.120 0.007 0.000 0.267 76 V C 1.221 177.240 176.094 -0.124 0.000 1.047 76 V CA -0.110 62.123 62.300 -0.112 0.000 0.937 76 V CB 1.013 32.774 31.823 -0.103 0.000 0.999 76 V HN 0.852 nan 8.190 nan 0.000 0.472 77 V N 4.093 123.934 119.914 -0.122 0.000 2.649 77 V HA 0.306 4.431 4.120 0.007 0.000 0.248 77 V C 1.128 177.204 176.094 -0.031 0.000 1.054 77 V CA 1.467 63.665 62.300 -0.171 0.000 1.073 77 V CB -0.143 31.532 31.823 -0.247 0.000 0.699 77 V HN 0.935 nan 8.190 nan 0.000 0.463 78 G N -0.450 108.360 108.800 0.016 0.000 2.720 78 G HA2 0.627 4.591 3.960 0.007 0.000 0.295 78 G HA3 0.627 4.591 3.960 0.007 0.000 0.295 78 G C -1.389 173.462 174.900 -0.082 0.000 1.437 78 G CA -0.854 44.294 45.100 0.081 0.000 0.886 78 G HN 0.067 nan 8.290 nan 0.000 0.509 79 R N 0.444 120.865 120.500 -0.131 0.000 2.494 79 R HA 0.316 4.661 4.340 0.007 0.000 0.305 79 R C 0.389 176.440 176.300 -0.415 0.000 0.959 79 R CA -0.885 55.004 56.100 -0.351 0.000 0.864 79 R CB 1.444 31.567 30.300 -0.294 0.000 1.159 79 R HN 0.610 nan 8.270 nan 0.000 0.446 80 F N 1.258 120.872 119.950 -0.561 0.000 2.802 80 F HA 0.047 4.579 4.527 0.008 0.000 0.302 80 F C 0.983 176.742 175.800 -0.067 0.000 1.211 80 F CA -0.219 57.561 58.000 -0.367 0.000 1.431 80 F CB -0.188 38.564 39.000 -0.414 0.000 1.114 80 F HN 0.381 nan 8.300 nan 0.000 0.567 81 N N 0.725 119.272 118.700 -0.255 0.000 2.214 81 N HA 0.021 4.765 4.740 0.007 0.000 0.214 81 N C -0.152 175.348 175.510 -0.016 0.000 1.132 81 N CA 0.054 53.035 53.050 -0.116 0.000 0.856 81 N CB -0.096 38.249 38.487 -0.236 0.000 1.020 81 N HN 0.592 nan 8.380 nan 0.000 0.509 82 E N 0.409 120.633 120.200 0.040 0.000 4.170 82 E HA 0.181 4.536 4.350 0.007 0.000 0.215 82 E C -1.010 175.702 176.600 0.188 0.000 1.119 82 E CA -0.175 56.276 56.400 0.087 0.000 1.396 82 E CB 0.863 30.596 29.700 0.054 0.000 1.182 82 E HN 0.097 nan 8.360 nan 0.000 0.438 83 T N 0.990 115.683 114.554 0.232 0.000 2.875 83 T HA 0.319 4.673 4.350 0.007 0.000 0.284 83 T C -0.443 174.375 174.700 0.196 0.000 0.995 83 T CA -0.304 61.972 62.100 0.293 0.000 1.060 83 T CB 1.732 70.824 68.868 0.373 0.000 0.967 83 T HN 0.158 nan 8.240 nan 0.000 0.476 84 Q N 2.540 122.448 119.800 0.181 0.000 2.331 84 Q HA 0.706 5.051 4.340 0.007 0.000 0.272 84 Q C -1.594 174.526 176.000 0.200 0.000 1.062 84 Q CA -0.838 55.076 55.803 0.185 0.000 0.806 84 Q CB 1.380 30.234 28.738 0.193 0.000 1.312 84 Q HN 0.801 nan 8.270 nan 0.000 0.431 85 I N 0.084 120.797 120.570 0.238 0.000 2.913 85 I HA 0.800 4.974 4.170 0.007 0.000 0.302 85 I C -1.375 174.946 176.117 0.340 0.000 1.246 85 I CA -1.153 60.262 61.300 0.192 0.000 1.010 85 I CB 2.054 40.105 38.000 0.084 0.000 1.259 85 I HN 0.629 nan 8.210 nan 0.000 0.434 86 F N 1.756 121.721 119.950 0.024 0.000 2.703 86 F HA 0.693 5.225 4.527 0.008 0.000 0.308 86 F C -1.491 174.212 175.800 -0.163 0.000 1.126 86 F CA -0.714 57.267 58.000 -0.032 0.000 0.959 86 F CB 1.245 40.259 39.000 0.023 0.000 1.297 86 F HN 0.780 nan 8.300 nan 0.000 0.441 87 Q N 1.459 121.110 119.800 -0.249 0.000 2.413 87 Q HA 0.887 5.231 4.340 0.007 0.000 0.276 87 Q C -0.856 174.604 176.000 -0.901 0.000 1.099 87 Q CA -1.010 54.353 55.803 -0.733 0.000 0.814 87 Q CB 2.784 31.243 28.738 -0.465 0.000 1.379 87 Q HN 1.084 nan 8.270 nan 0.000 0.436 88 G N 0.430 108.177 108.800 -1.755 0.000 3.039 88 G HA2 0.313 4.277 3.960 0.007 0.000 0.159 88 G HA3 0.313 4.277 3.960 0.007 0.000 0.159 88 G C 0.596 175.124 174.900 -0.621 0.000 1.284 88 G CA -0.135 44.359 45.100 -1.010 0.000 0.996 88 G HN 0.744 nan 8.290 nan 0.000 0.592 89 S N 0.194 115.752 115.700 -0.238 0.000 2.355 89 S HA -0.109 4.365 4.470 0.007 0.000 0.222 89 S C 1.277 175.808 174.600 -0.115 0.000 1.031 89 S CA 1.640 59.778 58.200 -0.103 0.000 0.993 89 S CB -0.227 62.997 63.200 0.040 0.000 0.859 89 S HN 0.728 nan 8.310 nan 0.000 0.453 90 N N 0.329 119.013 118.700 -0.028 0.000 2.451 90 N HA 0.166 4.910 4.740 0.007 0.000 0.271 90 N C -0.433 175.154 175.510 0.128 0.000 1.410 90 N CA -0.706 52.367 53.050 0.038 0.000 0.884 90 N CB 0.030 38.580 38.487 0.106 0.000 1.332 90 N HN 0.816 nan 8.380 nan 0.000 0.498 91 W N -0.196 121.084 121.300 -0.032 0.000 3.074 91 W HA 0.665 5.329 4.660 0.006 0.000 0.332 91 W C -2.023 174.444 176.519 -0.086 0.000 1.253 91 W CA -1.030 56.281 57.345 -0.056 0.000 1.180 91 W CB 0.546 29.970 29.460 -0.061 0.000 1.445 91 W HN -0.274 nan 8.180 nan 0.000 0.573 92 I N 2.614 123.235 120.570 0.085 0.000 2.534 92 I HA 0.302 4.477 4.170 0.007 0.000 0.288 92 I C -0.557 175.583 176.117 0.038 0.000 1.077 92 I CA -0.944 60.287 61.300 -0.115 0.000 1.051 92 I CB 2.455 40.389 38.000 -0.111 0.000 1.234 92 I HN 0.402 nan 8.210 nan 0.000 0.425 93 M N 7.058 126.566 119.600 -0.153 0.000 2.180 93 M HA 0.539 5.023 4.480 0.007 0.000 0.350 93 M C -1.782 174.340 176.300 -0.296 0.000 1.125 93 M CA -0.733 54.412 55.300 -0.259 0.000 1.031 93 M CB 1.573 33.847 32.600 -0.543 0.000 1.623 93 M HN 0.505 nan 8.290 nan 0.000 0.451 94 L N 7.092 128.226 121.223 -0.149 0.000 2.341 94 L HA 0.716 5.060 4.340 0.007 0.000 0.278 94 L C -1.723 175.074 176.870 -0.122 0.000 1.005 94 L CA -0.273 54.490 54.840 -0.128 0.000 0.818 94 L CB 1.592 43.577 42.059 -0.123 0.000 1.259 94 L HN 0.744 nan 8.230 nan 0.000 0.418 95 I N 5.276 125.803 120.570 -0.071 0.000 2.499 95 I HA 0.319 4.493 4.170 0.007 0.000 0.288 95 I C -1.397 174.766 176.117 0.077 0.000 1.048 95 I CA -0.609 60.699 61.300 0.013 0.000 1.062 95 I CB 1.747 39.817 38.000 0.117 0.000 1.238 95 I HN 0.442 nan 8.210 nan 0.000 0.426 96 Y N 5.641 126.030 120.300 0.147 0.000 2.335 96 Y HA 0.513 5.067 4.550 0.006 0.000 0.338 96 Y C 0.244 176.211 175.900 0.111 0.000 0.977 96 Y CA -0.992 57.189 58.100 0.135 0.000 1.114 96 Y CB 1.497 40.044 38.460 0.147 0.000 1.182 96 Y HN 0.436 nan 8.280 nan 0.000 0.463 97 K N 0.335 120.886 120.400 0.251 0.000 2.531 97 K HA 0.639 4.964 4.320 0.007 0.000 0.265 97 K C 0.567 177.222 176.600 0.091 0.000 1.045 97 K CA -0.571 55.811 56.287 0.159 0.000 1.040 97 K CB 0.815 33.393 32.500 0.129 0.000 1.436 97 K HN 0.702 nan 8.250 nan 0.000 0.571 98 G N 0.211 109.047 108.800 0.060 0.000 2.225 98 G HA2 -0.237 3.727 3.960 0.007 0.000 0.267 98 G HA3 -0.237 3.727 3.960 0.007 0.000 0.267 98 G C 0.374 175.268 174.900 -0.010 0.000 1.024 98 G CA 0.228 45.335 45.100 0.013 0.000 0.784 98 G HN 0.719 nan 8.290 nan 0.000 0.507 99 G N -0.906 107.901 108.800 0.012 0.000 2.616 99 G HA2 0.462 4.426 3.960 0.007 0.000 0.268 99 G HA3 0.462 4.426 3.960 0.007 0.000 0.268 99 G C -0.019 174.852 174.900 -0.048 0.000 1.213 99 G CA -0.138 44.946 45.100 -0.027 0.000 0.926 99 G HN 0.243 nan 8.290 nan 0.000 0.523 100 D N 0.313 120.662 120.400 -0.085 0.000 2.443 100 D HA 0.071 4.715 4.640 0.007 0.000 0.239 100 D C 0.698 176.940 176.300 -0.098 0.000 1.136 100 D CA 0.636 54.586 54.000 -0.083 0.000 0.879 100 D CB 0.860 41.604 40.800 -0.095 0.000 1.195 100 D HN 0.334 nan 8.370 nan 0.000 0.443 101 E N 0.661 120.839 120.200 -0.037 0.000 2.413 101 E HA -0.002 4.352 4.350 0.007 0.000 0.263 101 E C -0.354 176.256 176.600 0.017 0.000 1.015 101 E CA 0.005 56.414 56.400 0.014 0.000 0.916 101 E CB 0.482 30.214 29.700 0.053 0.000 0.947 101 E HN 0.296 nan 8.360 nan 0.000 0.440 102 Y N 1.611 121.966 120.300 0.092 0.000 2.326 102 Y HA -0.032 4.522 4.550 0.007 0.000 0.333 102 Y C 1.261 177.221 175.900 0.099 0.000 1.240 102 Y CA 0.272 58.442 58.100 0.116 0.000 1.365 102 Y CB 0.748 39.294 38.460 0.144 0.000 1.289 102 Y HN 0.573 nan 8.280 nan 0.000 0.548 103 D N 0.062 120.640 120.400 0.296 0.000 2.323 103 D HA -0.025 4.619 4.640 0.007 0.000 0.218 103 D C 0.174 176.553 176.300 0.131 0.000 0.973 103 D CA 0.883 54.986 54.000 0.173 0.000 0.890 103 D CB 0.394 41.275 40.800 0.135 0.000 1.011 103 D HN 0.542 nan 8.370 nan 0.000 0.499 104 N N 0.024 118.813 118.700 0.149 0.000 2.451 104 N HA 0.106 4.851 4.740 0.007 0.000 0.271 104 N C -0.977 174.358 175.510 -0.291 0.000 1.410 104 N CA -0.008 53.011 53.050 -0.051 0.000 0.884 104 N CB 1.133 39.556 38.487 -0.106 0.000 1.332 104 N HN 0.188 nan 8.380 nan 0.000 0.498 105 H N -1.734 117.313 119.070 -0.038 0.000 3.016 105 H HA 0.252 4.813 4.556 0.007 0.000 0.362 105 H C 0.209 175.365 175.328 -0.288 0.000 1.233 105 H CA -0.510 55.387 56.048 -0.250 0.000 1.124 105 H CB 1.345 30.771 29.762 -0.560 0.000 1.850 105 H HN 0.025 nan 8.280 nan 0.000 0.549 106 c N 2.074 120.582 118.600 -0.153 0.000 4.114 106 c HA -0.101 4.473 4.570 0.007 0.000 0.300 106 c C 1.732 175.831 174.090 0.015 0.000 1.423 106 c CA 1.267 57.538 56.329 -0.097 0.000 2.034 106 c CB -2.527 39.880 42.510 -0.173 0.000 1.299 106 c HN 1.480 nan 8.230 nan 0.000 0.727 107 G N 0.044 108.852 108.800 0.014 0.000 2.203 107 G HA2 -0.338 3.626 3.960 0.007 0.000 0.263 107 G HA3 -0.338 3.626 3.960 0.007 0.000 0.263 107 G C 0.481 175.429 174.900 0.079 0.000 1.012 107 G CA 0.729 45.852 45.100 0.039 0.000 0.749 107 G HN 1.250 nan 8.290 nan 0.000 0.512 108 R N -1.180 119.392 120.500 0.120 0.000 3.416 108 R HA -0.215 4.129 4.340 0.007 0.000 0.263 108 R C 0.880 177.290 176.300 0.184 0.000 1.053 108 R CA 1.553 57.761 56.100 0.180 0.000 0.705 108 R CB -1.620 28.750 30.300 0.117 0.000 1.124 108 R HN 1.011 nan 8.270 nan 0.000 0.444 109 E N 0.731 121.066 120.200 0.226 0.000 2.314 109 E HA 0.172 4.526 4.350 0.007 0.000 0.262 109 E C -0.426 176.306 176.600 0.221 0.000 1.093 109 E CA -0.806 55.709 56.400 0.193 0.000 0.908 109 E CB 0.753 30.559 29.700 0.178 0.000 1.091 109 E HN 0.170 nan 8.360 nan 0.000 0.425 110 Q N 1.297 121.179 119.800 0.137 0.000 2.432 110 Q HA 0.088 4.433 4.340 0.007 0.000 0.264 110 Q C 0.034 176.097 176.000 0.106 0.000 1.035 110 Q CA 0.156 56.009 55.803 0.083 0.000 0.908 110 Q CB 0.692 29.467 28.738 0.060 0.000 1.280 110 Q HN 0.352 nan 8.270 nan 0.000 0.455 111 R N 1.313 121.813 120.500 0.000 0.000 2.707 111 R HA 0.316 4.660 4.340 0.007 0.000 0.270 111 R C 0.002 176.397 176.300 0.158 0.000 1.083 111 R CA -0.017 56.106 56.100 0.038 0.000 1.182 111 R CB 0.571 30.803 30.300 -0.112 0.000 1.084 111 R HN 0.521 nan 8.270 nan 0.000 0.528 112 R N -0.218 120.455 120.500 0.288 0.000 2.651 112 R HA 0.502 4.846 4.340 0.007 0.000 0.278 112 R C -1.944 174.595 176.300 0.398 0.000 1.010 112 R CA -0.452 55.834 56.100 0.310 0.000 0.896 112 R CB 2.137 32.634 30.300 0.330 0.000 1.211 112 R HN 0.712 nan 8.270 nan 0.000 0.456 113 A N 3.395 126.422 122.820 0.345 0.000 2.319 113 A HA 0.562 4.886 4.320 0.007 0.000 0.310 113 A C -1.246 176.518 177.584 0.299 0.000 1.152 113 A CA -0.596 51.684 52.037 0.405 0.000 0.783 113 A CB 1.679 20.858 19.000 0.299 0.000 1.184 113 A HN 0.375 nan 8.150 nan 0.000 0.474 114 V N 3.622 123.747 119.914 0.351 0.000 2.357 114 V HA 0.400 4.525 4.120 0.007 0.000 0.284 114 V C -0.411 175.786 176.094 0.171 0.000 1.018 114 V CA -0.447 61.959 62.300 0.177 0.000 0.841 114 V CB 1.400 33.285 31.823 0.104 0.000 0.991 114 V HN 0.630 nan 8.190 nan 0.000 0.437 115 V N 6.098 126.023 119.914 0.018 0.000 2.334 115 V HA 0.436 4.560 4.120 0.007 0.000 0.281 115 V C 0.011 176.080 176.094 -0.040 0.000 1.016 115 V CA -0.567 61.711 62.300 -0.036 0.000 0.832 115 V CB 1.443 33.109 31.823 -0.263 0.000 0.999 115 V HN 0.886 nan 8.190 nan 0.000 0.439 116 M N 7.269 126.855 119.600 -0.024 0.000 2.105 116 M HA 0.510 4.994 4.480 0.007 0.000 0.350 116 M C -0.820 175.488 176.300 0.014 0.000 1.308 116 M CA 0.147 55.435 55.300 -0.019 0.000 1.108 116 M CB 0.196 32.760 32.600 -0.060 0.000 1.622 116 M HN 0.531 nan 8.290 nan 0.000 0.468 117 I N 4.569 125.174 120.570 0.058 0.000 2.337 117 I HA 0.291 4.465 4.170 0.007 0.000 0.285 117 I C -0.167 176.010 176.117 0.100 0.000 1.041 117 I CA -0.381 60.954 61.300 0.058 0.000 1.199 117 I CB 0.843 38.869 38.000 0.044 0.000 1.370 117 I HN 0.637 nan 8.210 nan 0.000 0.470 118 S N 4.303 120.052 115.700 0.081 0.000 2.616 118 S HA 0.197 4.672 4.470 0.007 0.000 0.277 118 S C -0.159 174.484 174.600 0.072 0.000 1.234 118 S CA -0.597 57.663 58.200 0.101 0.000 1.028 118 S CB 1.566 64.809 63.200 0.071 0.000 0.988 118 S HN 0.771 nan 8.310 nan 0.000 0.522 119 c N 4.118 122.762 118.600 0.074 0.000 2.627 119 c HA 0.429 5.004 4.570 0.007 0.000 0.404 119 c C -0.038 174.079 174.090 0.045 0.000 1.340 119 c CA -0.423 55.933 56.329 0.044 0.000 1.758 119 c CB -1.417 41.113 42.510 0.033 0.000 2.501 119 c HN 0.806 nan 8.230 nan 0.000 0.588 120 N N 4.699 123.423 118.700 0.041 0.000 2.558 120 N HA 0.305 5.050 4.740 0.007 0.000 0.285 120 N C 0.790 176.313 175.510 0.022 0.000 1.112 120 N CA -0.523 52.566 53.050 0.064 0.000 0.857 120 N CB 0.817 39.361 38.487 0.095 0.000 1.376 120 N HN 0.736 nan 8.380 nan 0.000 0.526 121 R N 1.173 121.634 120.500 -0.065 0.000 2.193 121 R HA -0.062 4.282 4.340 0.007 0.000 0.229 121 R C 0.663 176.848 176.300 -0.191 0.000 1.110 121 R CA 0.893 56.895 56.100 -0.164 0.000 0.988 121 R CB -0.165 29.968 30.300 -0.278 0.000 0.871 121 R HN 0.622 nan 8.270 nan 0.000 0.458 122 H N -0.732 118.349 119.070 0.019 0.000 2.548 122 H HA 0.089 4.650 4.556 0.009 0.000 0.268 122 H C 0.363 175.707 175.328 0.027 0.000 0.975 122 H CA 0.739 56.800 56.048 0.022 0.000 1.195 122 H CB 0.569 30.344 29.762 0.023 0.000 1.397 122 H HN 0.010 nan 8.280 nan 0.000 0.572 123 T N -0.251 114.377 114.554 0.123 0.000 3.012 123 T HA 0.143 4.497 4.350 0.007 0.000 0.330 123 T C 0.569 175.313 174.700 0.075 0.000 1.321 123 T CA -0.658 61.502 62.100 0.098 0.000 1.067 123 T CB 1.241 70.177 68.868 0.113 0.000 1.235 123 T HN -0.017 nan 8.240 nan 0.000 0.479 124 L N 3.988 125.253 121.223 0.070 0.000 2.079 124 L HA 0.538 4.883 4.340 0.007 0.000 0.210 124 L C 0.692 177.619 176.870 0.094 0.000 1.081 124 L CA 2.315 57.194 54.840 0.065 0.000 0.752 124 L CB -0.533 41.562 42.059 0.060 0.000 0.896 124 L HN 0.908 nan 8.230 nan 0.000 0.433 125 A N -1.415 121.485 122.820 0.133 0.000 2.573 125 A HA 0.602 4.926 4.320 0.007 0.000 0.299 125 A C -1.548 176.155 177.584 0.198 0.000 1.060 125 A CA -0.394 51.736 52.037 0.155 0.000 0.736 125 A CB 0.745 19.928 19.000 0.306 0.000 1.280 125 A HN 0.122 nan 8.150 nan 0.000 0.401 126 D N 0.580 121.050 120.400 0.117 0.000 2.926 126 D HA 0.327 4.972 4.640 0.007 0.000 0.282 126 D C -0.661 175.705 176.300 0.110 0.000 1.201 126 D CA 0.287 54.382 54.000 0.159 0.000 0.735 126 D CB 0.663 41.548 40.800 0.142 0.000 1.257 126 D HN 0.649 nan 8.370 nan 0.000 0.428 127 N N 0.460 119.248 118.700 0.146 0.000 2.783 127 N HA -0.238 4.506 4.740 0.007 0.000 0.247 127 N C -0.563 175.015 175.510 0.113 0.000 1.089 127 N CA 0.399 53.517 53.050 0.114 0.000 0.690 127 N CB -1.807 36.718 38.487 0.064 0.000 0.991 127 N HN 0.341 nan 8.380 nan 0.000 0.552 128 F N 2.542 122.513 119.950 0.035 0.000 2.519 128 F HA 0.194 4.724 4.527 0.005 0.000 0.375 128 F C 0.539 176.395 175.800 0.093 0.000 1.084 128 F CA -0.536 57.477 58.000 0.023 0.000 1.147 128 F CB 0.250 39.300 39.000 0.083 0.000 1.088 128 F HN 0.162 nan 8.300 nan 0.000 0.555 129 N N 7.650 126.033 118.700 -0.529 0.000 2.295 129 N HA 0.437 5.182 4.740 0.007 0.000 0.293 129 N C -3.469 171.778 175.510 -0.438 0.000 1.040 129 N CA -2.027 50.777 53.050 -0.409 0.000 0.840 129 N CB 2.733 41.126 38.487 -0.157 0.000 1.468 129 N HN 0.183 nan 8.380 nan 0.000 0.478 130 P HA 0.120 nan 4.420 nan 0.000 0.275 130 P C 0.373 177.469 177.300 -0.340 0.000 1.227 130 P CA -0.342 62.526 63.100 -0.387 0.000 0.781 130 P CB 1.460 33.010 31.700 -0.251 0.000 0.906 131 V N 0.872 120.523 119.914 -0.438 0.000 2.911 131 V HA 0.152 4.276 4.120 0.007 0.000 0.237 131 V C 0.782 176.711 176.094 -0.275 0.000 1.156 131 V CA 1.200 63.330 62.300 -0.284 0.000 1.180 131 V CB -0.027 31.656 31.823 -0.234 0.000 0.932 131 V HN 0.758 nan 8.190 nan 0.000 0.483 132 S N -0.951 114.521 115.700 -0.379 0.000 2.636 132 S HA 0.547 5.021 4.470 0.007 0.000 0.266 132 S C -1.414 172.890 174.600 -0.494 0.000 1.147 132 S CA -0.708 57.282 58.200 -0.351 0.000 0.815 132 S CB 2.656 65.687 63.200 -0.281 0.000 1.119 132 S HN 0.325 nan 8.310 nan 0.000 0.470 133 E N 0.083 119.977 120.200 -0.510 0.000 2.260 133 E HA 0.429 4.783 4.350 0.007 0.000 0.266 133 E C -1.731 174.477 176.600 -0.653 0.000 0.887 133 E CA -0.285 55.672 56.400 -0.739 0.000 0.777 133 E CB 1.704 30.915 29.700 -0.814 0.000 1.205 133 E HN 0.574 nan 8.360 nan 0.000 0.414 134 E N 4.241 123.943 120.200 -0.829 0.000 2.028 134 E HA 0.150 4.505 4.350 0.007 0.000 0.266 134 E C -0.471 175.848 176.600 -0.467 0.000 0.962 134 E CA -0.341 55.675 56.400 -0.641 0.000 0.784 134 E CB 0.266 29.455 29.700 -0.853 0.000 1.114 134 E HN 0.533 nan 8.360 nan 0.000 0.414 135 R N 2.509 122.777 120.500 -0.387 0.000 2.700 135 R HA 0.420 4.764 4.340 0.007 0.000 0.399 135 R C 0.552 176.711 176.300 -0.235 0.000 1.115 135 R CA -0.223 55.634 56.100 -0.406 0.000 1.058 135 R CB 0.380 30.315 30.300 -0.609 0.000 1.389 135 R HN 0.348 nan 8.270 nan 0.000 0.582 136 G N 0.649 109.350 108.800 -0.164 0.000 3.651 136 G HA2 0.184 4.148 3.960 0.007 0.000 0.279 136 G HA3 0.184 4.148 3.960 0.007 0.000 0.279 136 G C -0.339 174.523 174.900 -0.063 0.000 1.024 136 G CA -0.356 44.693 45.100 -0.084 0.000 0.813 136 G HN 0.085 nan 8.290 nan 0.000 0.518 137 K N -0.061 120.299 120.400 -0.068 0.000 2.238 137 K HA 0.379 4.704 4.320 0.007 0.000 0.239 137 K C 1.280 177.863 176.600 -0.028 0.000 0.987 137 K CA -0.738 55.531 56.287 -0.030 0.000 0.857 137 K CB 2.449 34.950 32.500 0.001 0.000 1.154 137 K HN -0.066 nan 8.250 nan 0.000 0.439 138 V N -1.852 118.056 119.914 -0.011 0.000 3.217 138 V HA -0.120 4.004 4.120 0.007 0.000 0.264 138 V C 0.393 176.494 176.094 0.012 0.000 1.135 138 V CA 0.840 63.136 62.300 -0.006 0.000 1.142 138 V CB -1.311 30.511 31.823 -0.002 0.000 0.754 138 V HN 0.895 nan 8.190 nan 0.000 0.484 139 Q N -1.939 117.877 119.800 0.026 0.000 2.756 139 Q HA 0.280 4.624 4.340 0.007 0.000 0.295 139 Q C -1.362 174.687 176.000 0.081 0.000 0.903 139 Q CA -0.409 55.427 55.803 0.054 0.000 0.768 139 Q CB 0.652 29.419 28.738 0.049 0.000 1.472 139 Q HN 0.151 nan 8.270 nan 0.000 0.416 140 D N -0.416 120.053 120.400 0.114 0.000 2.705 140 D HA -0.140 4.504 4.640 0.007 0.000 0.240 140 D C -0.529 175.931 176.300 0.266 0.000 1.137 140 D CA 0.856 54.949 54.000 0.155 0.000 0.677 140 D CB -1.767 39.094 40.800 0.102 0.000 1.049 140 D HN 0.582 nan 8.370 nan 0.000 0.427 141 c N 0.339 119.097 118.600 0.263 0.000 2.345 141 c HA 0.859 5.434 4.570 0.007 0.000 0.369 141 c C 0.414 174.786 174.090 0.471 0.000 1.273 141 c CA -0.379 56.096 56.329 0.244 0.000 2.310 141 c CB 0.476 43.027 42.510 0.069 0.000 2.219 141 c HN 0.471 nan 8.230 nan 0.000 0.587 142 F N -2.021 117.978 119.950 0.083 0.000 2.952 142 F HA 0.504 5.035 4.527 0.007 0.000 0.329 142 F C -2.103 173.720 175.800 0.038 0.000 1.137 142 F CA -1.562 56.531 58.000 0.155 0.000 0.889 142 F CB 0.142 39.211 39.000 0.115 0.000 1.335 142 F HN 0.450 nan 8.300 nan 0.000 0.449 143 Y N 2.251 122.592 120.300 0.069 0.000 2.377 143 Y HA 0.723 5.277 4.550 0.007 0.000 0.339 143 Y C -0.397 175.392 175.900 -0.186 0.000 1.011 143 Y CA -1.066 56.905 58.100 -0.215 0.000 1.093 143 Y CB 1.845 40.236 38.460 -0.115 0.000 1.201 143 Y HN 0.753 nan 8.280 nan 0.000 0.455 144 L N 4.266 125.241 121.223 -0.413 0.000 2.334 144 L HA 0.650 4.994 4.340 0.007 0.000 0.276 144 L C -1.556 174.808 176.870 -0.842 0.000 1.014 144 L CA -0.585 54.078 54.840 -0.295 0.000 0.815 144 L CB 1.177 43.184 42.059 -0.086 0.000 1.268 144 L HN 0.573 nan 8.230 nan 0.000 0.428 145 F N 1.011 120.857 119.950 -0.173 0.000 2.643 145 F HA 0.559 5.090 4.527 0.006 0.000 0.314 145 F C -0.415 175.228 175.800 -0.262 0.000 1.096 145 F CA -0.806 56.999 58.000 -0.326 0.000 0.953 145 F CB 1.812 40.544 39.000 -0.446 0.000 1.345 145 F HN 0.306 nan 8.300 nan 0.000 0.468 146 E N 1.709 121.843 120.200 -0.109 0.000 2.393 146 E HA 0.796 5.150 4.350 0.007 0.000 0.273 146 E C -1.264 175.293 176.600 -0.073 0.000 0.918 146 E CA -1.151 55.202 56.400 -0.078 0.000 0.773 146 E CB 3.485 33.136 29.700 -0.082 0.000 1.275 146 E HN 0.683 nan 8.360 nan 0.000 0.451 147 M N -0.435 119.153 119.600 -0.020 0.000 2.643 147 M HA 0.504 4.988 4.480 0.007 0.000 0.276 147 M C -2.097 174.204 176.300 0.003 0.000 1.200 147 M CA -0.897 54.403 55.300 -0.001 0.000 0.863 147 M CB 2.319 34.926 32.600 0.011 0.000 1.711 147 M HN 0.166 nan 8.290 nan 0.000 0.492 148 D N 1.620 122.026 120.400 0.010 0.000 2.277 148 D HA 0.733 5.378 4.640 0.007 0.000 0.250 148 D C -1.077 175.236 176.300 0.022 0.000 1.032 148 D CA 0.120 54.137 54.000 0.029 0.000 0.947 148 D CB 2.053 42.884 40.800 0.051 0.000 1.159 148 D HN 0.659 nan 8.370 nan 0.000 0.460 149 S N -0.970 114.750 115.700 0.034 0.000 2.578 149 S HA 0.139 4.613 4.470 0.007 0.000 0.285 149 S C 0.462 175.077 174.600 0.025 0.000 1.126 149 S CA -0.428 57.792 58.200 0.033 0.000 0.878 149 S CB 0.901 64.115 63.200 0.024 0.000 1.091 149 S HN 0.314 nan 8.310 nan 0.000 0.450 150 S N 3.839 119.552 115.700 0.021 0.000 2.489 150 S HA 0.087 4.561 4.470 0.007 0.000 0.228 150 S C 1.703 176.296 174.600 -0.012 0.000 0.995 150 S CA 0.293 58.493 58.200 0.001 0.000 0.934 150 S CB -0.579 62.619 63.200 -0.005 0.000 0.771 150 S HN 0.687 nan 8.310 nan 0.000 0.522 151 L N 0.916 122.133 121.223 -0.009 0.000 2.275 151 L HA 0.065 4.409 4.340 0.007 0.000 0.215 151 L C 2.761 179.609 176.870 -0.037 0.000 1.119 151 L CA 1.004 55.829 54.840 -0.025 0.000 0.790 151 L CB -0.595 41.450 42.059 -0.023 0.000 0.919 151 L HN 0.483 nan 8.230 nan 0.000 0.443 152 A N -1.299 121.506 122.820 -0.026 0.000 2.238 152 A HA 0.040 4.365 4.320 0.007 0.000 0.208 152 A C 0.999 178.553 177.584 -0.049 0.000 1.177 152 A CA -0.107 51.904 52.037 -0.042 0.000 0.804 152 A CB -0.636 18.362 19.000 -0.002 0.000 0.823 152 A HN 0.414 nan 8.150 nan 0.000 0.482 153 c N -0.720 117.858 118.600 -0.037 0.000 2.422 153 c HA 0.719 5.293 4.570 0.007 0.000 0.364 153 c C 0.958 175.018 174.090 -0.049 0.000 1.251 153 c CA -0.442 55.866 56.329 -0.035 0.000 2.441 153 c CB 1.143 43.636 42.510 -0.029 0.000 2.393 153 c HN 0.465 nan 8.230 nan 0.000 0.606 154 S N 0.000 115.674 115.700 -0.043 0.000 2.498 154 S HA 0.000 4.474 4.470 0.007 0.000 0.327 154 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 154 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517