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 1kg6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQASQFSAQV LDWYDKYGRK TLPWQIDKTP YKVWLSEVML QQTQVATVIP DATA SEQUENCE YFERFMARFP TVTDLANAPL DEVLHLWTGL GYYARARNLH KAAQQVATLH DATA SEQUENCE GGKFPETFEE VAALPGVGRS TAGAILSLSL GKHFPILDGN VRRVLARCYA DATA SEQUENCE VSGWPGKKEV ENKLWSLSEQ VTPAVGVERF NQAMMDLGAM ICTRSKPKCS DATA SEQUENCE LCPLQNGCIA AANNSWALYP GKKP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.456 176.300 0.261 0.000 1.140 1 M CA 0.000 55.395 55.300 0.159 0.000 0.988 1 M CB 0.000 32.669 32.600 0.116 0.000 1.302 2 Q N 3.510 123.410 119.800 0.166 0.000 2.395 2 Q HA 0.381 4.726 4.340 0.008 0.000 0.271 2 Q C 0.524 176.626 176.000 0.170 0.000 1.026 2 Q CA 0.785 56.669 55.803 0.135 0.000 0.900 2 Q CB 1.329 30.115 28.738 0.080 0.000 1.266 2 Q HN 0.813 nan 8.270 nan 0.000 0.430 3 A N 3.034 125.917 122.820 0.105 0.000 1.972 3 A HA -0.214 4.111 4.320 0.008 0.000 0.219 3 A C 2.188 179.834 177.584 0.104 0.000 1.169 3 A CA 1.826 53.913 52.037 0.083 0.000 0.635 3 A CB -0.866 18.110 19.000 -0.041 0.000 0.810 3 A HN 0.966 nan 8.150 nan 0.000 0.446 4 S N -0.759 114.983 115.700 0.068 0.000 2.428 4 S HA -0.206 4.269 4.470 0.008 0.000 0.230 4 S C 2.010 176.671 174.600 0.101 0.000 1.014 4 S CA 1.210 59.445 58.200 0.058 0.000 0.957 4 S CB -0.382 62.835 63.200 0.027 0.000 0.784 4 S HN 0.706 nan 8.310 nan 0.000 0.499 5 Q N -0.178 119.697 119.800 0.124 0.000 2.123 5 Q HA -0.075 4.270 4.340 0.008 0.000 0.199 5 Q C 1.865 177.969 176.000 0.172 0.000 0.966 5 Q CA 1.086 56.963 55.803 0.122 0.000 0.845 5 Q CB -0.279 28.518 28.738 0.098 0.000 0.907 5 Q HN 0.575 nan 8.270 nan 0.000 0.439 6 F N 1.482 121.487 119.950 0.091 0.000 2.043 6 F HA -0.292 4.238 4.527 0.005 0.000 0.297 6 F C 2.648 178.563 175.800 0.191 0.000 1.121 6 F CA 2.232 60.314 58.000 0.136 0.000 1.199 6 F CB -0.768 38.347 39.000 0.192 0.000 0.968 6 F HN 0.234 nan 8.300 nan 0.000 0.478 7 S N 0.431 116.410 115.700 0.465 0.000 2.382 7 S HA -0.168 4.307 4.470 0.008 0.000 0.228 7 S C 2.222 176.978 174.600 0.260 0.000 1.027 7 S CA 1.023 59.426 58.200 0.338 0.000 0.991 7 S CB -1.284 61.901 63.200 -0.025 0.000 0.823 7 S HN 0.469 nan 8.310 nan 0.000 0.469 8 A N 1.559 124.480 122.820 0.168 0.000 1.898 8 A HA -0.051 4.274 4.320 0.008 0.000 0.216 8 A C 2.366 180.035 177.584 0.140 0.000 1.181 8 A CA 1.368 53.485 52.037 0.133 0.000 0.620 8 A CB -0.758 18.297 19.000 0.092 0.000 0.819 8 A HN 0.665 nan 8.150 nan 0.000 0.442 9 Q N -0.486 119.378 119.800 0.107 0.000 2.119 9 Q HA -0.085 4.260 4.340 0.008 0.000 0.201 9 Q C 2.113 178.183 176.000 0.117 0.000 0.972 9 Q CA 1.463 57.312 55.803 0.077 0.000 0.847 9 Q CB -0.281 28.449 28.738 -0.012 0.000 0.903 9 Q HN 0.496 nan 8.270 nan 0.000 0.433 10 V N 1.160 121.136 119.914 0.104 0.000 2.358 10 V HA -0.244 3.881 4.120 0.008 0.000 0.246 10 V C 2.163 178.461 176.094 0.341 0.000 1.047 10 V CA 1.468 63.863 62.300 0.159 0.000 1.035 10 V CB -0.441 31.430 31.823 0.080 0.000 0.658 10 V HN 0.340 nan 8.190 nan 0.000 0.452 11 L N -0.302 121.121 121.223 0.333 0.000 2.093 11 L HA -0.164 4.181 4.340 0.008 0.000 0.208 11 L C 2.338 179.376 176.870 0.280 0.000 1.085 11 L CA 1.407 56.436 54.840 0.314 0.000 0.755 11 L CB -0.681 41.527 42.059 0.248 0.000 0.904 11 L HN 0.335 nan 8.230 nan 0.000 0.435 12 D N -0.880 119.660 120.400 0.234 0.000 2.144 12 D HA -0.223 4.422 4.640 0.008 0.000 0.200 12 D C 1.686 178.119 176.300 0.222 0.000 0.978 12 D CA 0.977 55.087 54.000 0.184 0.000 0.833 12 D CB -0.189 40.700 40.800 0.149 0.000 0.961 12 D HN 0.396 nan 8.370 nan 0.000 0.470 13 W N 0.649 122.028 121.300 0.132 0.000 2.354 13 W HA -0.279 4.385 4.660 0.007 0.000 0.315 13 W C 2.267 178.910 176.519 0.207 0.000 1.206 13 W CA 1.288 58.742 57.345 0.181 0.000 1.290 13 W CB -0.776 28.743 29.460 0.099 0.000 1.152 13 W HN -0.006 nan 8.180 nan 0.000 0.489 14 Y N 1.850 122.240 120.300 0.150 0.000 2.165 14 Y HA -0.305 4.249 4.550 0.006 0.000 0.286 14 Y C 2.202 177.972 175.900 -0.216 0.000 1.155 14 Y CA 2.574 60.606 58.100 -0.113 0.000 1.164 14 Y CB -0.794 37.746 38.460 0.132 0.000 0.978 14 Y HN -0.085 nan 8.280 nan 0.000 0.513 15 D N -0.234 120.124 120.400 -0.071 0.000 2.149 15 D HA -0.163 4.482 4.640 0.008 0.000 0.198 15 D C 1.876 177.970 176.300 -0.343 0.000 0.990 15 D CA 1.366 55.266 54.000 -0.167 0.000 0.839 15 D CB 0.031 40.810 40.800 -0.035 0.000 0.948 15 D HN 0.324 nan 8.370 nan 0.000 0.460 16 K N -0.850 119.294 120.400 -0.427 0.000 2.276 16 K HA 0.053 4.378 4.320 0.008 0.000 0.198 16 K C 1.107 177.157 176.600 -0.916 0.000 1.052 16 K CA 0.456 56.364 56.287 -0.633 0.000 0.984 16 K CB 0.205 32.299 32.500 -0.676 0.000 0.836 16 K HN 0.287 nan 8.250 nan 0.000 0.490 17 Y N -0.174 119.666 120.300 -0.766 0.000 2.563 17 Y HA 0.309 4.863 4.550 0.007 0.000 0.250 17 Y C 1.169 176.486 175.900 -0.972 0.000 1.126 17 Y CA -0.561 57.023 58.100 -0.859 0.000 1.231 17 Y CB 0.570 38.361 38.460 -1.115 0.000 1.288 17 Y HN -0.107 nan 8.280 nan 0.000 0.537 18 G N 0.939 109.163 108.800 -0.960 0.000 2.572 18 G HA2 0.350 4.315 3.960 0.008 0.000 0.261 18 G HA3 0.350 4.315 3.960 0.008 0.000 0.261 18 G C -0.271 174.324 174.900 -0.508 0.000 1.197 18 G CA -0.734 43.885 45.100 -0.801 0.000 0.870 18 G HN 0.118 nan 8.290 nan 0.000 0.548 19 R N 0.404 120.806 120.500 -0.164 0.000 2.216 19 R HA 0.209 4.554 4.340 0.008 0.000 0.332 19 R C 0.283 176.550 176.300 -0.054 0.000 1.056 19 R CA -0.049 55.999 56.100 -0.088 0.000 0.901 19 R CB 1.003 31.316 30.300 0.021 0.000 1.039 19 R HN 0.536 nan 8.270 nan 0.000 0.456 20 K N 0.259 120.579 120.400 -0.133 0.000 2.438 20 K HA 0.037 4.362 4.320 0.008 0.000 0.206 20 K C 0.825 177.361 176.600 -0.107 0.000 1.081 20 K CA 0.233 56.476 56.287 -0.074 0.000 1.053 20 K CB 1.221 33.650 32.500 -0.119 0.000 0.908 20 K HN 0.528 nan 8.250 nan 0.000 0.556 21 T N -1.441 113.020 114.554 -0.156 0.000 3.132 21 T HA 0.328 4.683 4.350 0.008 0.000 0.274 21 T C 0.403 174.935 174.700 -0.281 0.000 1.011 21 T CA -0.506 61.487 62.100 -0.179 0.000 0.899 21 T CB -0.223 68.557 68.868 -0.147 0.000 1.089 21 T HN -0.099 nan 8.240 nan 0.000 0.543 22 L N 1.845 122.819 121.223 -0.414 0.000 2.483 22 L HA 0.252 4.597 4.340 0.008 0.000 0.276 22 L C -1.046 175.316 176.870 -0.847 0.000 1.213 22 L CA -1.909 52.451 54.840 -0.800 0.000 0.843 22 L CB 0.313 41.661 42.059 -1.184 0.000 1.107 22 L HN -0.039 nan 8.230 nan 0.000 0.487 23 P HA -0.166 nan 4.420 nan 0.000 0.218 23 P C 0.798 177.919 177.300 -0.297 0.000 1.148 23 P CA 1.370 64.224 63.100 -0.409 0.000 0.822 23 P CB -0.102 31.508 31.700 -0.149 0.000 0.784 24 W N -0.250 120.831 121.300 -0.365 0.000 3.377 24 W HA 0.291 4.956 4.660 0.007 0.000 0.277 24 W C 1.103 177.567 176.519 -0.091 0.000 1.311 24 W CA -0.188 56.998 57.345 -0.265 0.000 1.703 24 W CB -1.480 27.674 29.460 -0.510 0.000 1.095 24 W HN 0.018 nan 8.180 nan 0.000 0.715 25 Q N 0.469 120.170 119.800 -0.165 0.000 2.246 25 Q HA 0.135 4.480 4.340 0.008 0.000 0.222 25 Q C 0.080 176.074 176.000 -0.010 0.000 0.851 25 Q CA -0.125 55.653 55.803 -0.042 0.000 0.945 25 Q CB 0.725 29.404 28.738 -0.098 0.000 1.122 25 Q HN 0.135 nan 8.270 nan 0.000 0.508 26 I N 2.265 122.824 120.570 -0.018 0.000 2.321 26 I HA 0.117 4.292 4.170 0.008 0.000 0.291 26 I C -0.350 175.806 176.117 0.065 0.000 0.998 26 I CA -0.473 60.834 61.300 0.012 0.000 1.227 26 I CB 0.877 38.871 38.000 -0.010 0.000 1.368 26 I HN 0.103 nan 8.210 nan 0.000 0.466 27 D N 4.306 124.745 120.400 0.066 0.000 2.699 27 D HA -0.188 4.457 4.640 0.008 0.000 0.239 27 D C 0.295 176.663 176.300 0.114 0.000 1.136 27 D CA 0.695 54.746 54.000 0.085 0.000 0.668 27 D CB -0.614 40.237 40.800 0.087 0.000 1.060 27 D HN 0.580 nan 8.370 nan 0.000 0.429 28 K N 0.443 120.909 120.400 0.111 0.000 2.436 28 K HA 0.267 4.592 4.320 0.008 0.000 0.275 28 K C 1.060 177.736 176.600 0.127 0.000 0.999 28 K CA 0.493 56.859 56.287 0.131 0.000 0.980 28 K CB 0.609 33.179 32.500 0.116 0.000 0.919 28 K HN 0.347 nan 8.250 nan 0.000 0.484 29 T N -0.795 113.844 114.554 0.142 0.000 2.883 29 T HA 0.285 4.640 4.350 0.008 0.000 0.301 29 T C -2.396 172.343 174.700 0.066 0.000 1.158 29 T CA -2.031 60.142 62.100 0.122 0.000 1.007 29 T CB 1.856 70.829 68.868 0.175 0.000 1.186 29 T HN 0.145 nan 8.240 nan 0.000 0.499 30 P HA -0.129 nan 4.420 nan 0.000 0.216 30 P C 1.092 178.162 177.300 -0.385 0.000 1.153 30 P CA 0.957 63.894 63.100 -0.271 0.000 0.858 30 P CB -0.172 31.326 31.700 -0.337 0.000 0.789 31 Y N 1.304 121.448 120.300 -0.260 0.000 2.128 31 Y HA -0.205 4.350 4.550 0.008 0.000 0.284 31 Y C 1.922 177.963 175.900 0.234 0.000 1.154 31 Y CA 1.655 59.781 58.100 0.043 0.000 1.149 31 Y CB -0.734 37.867 38.460 0.235 0.000 0.976 31 Y HN -0.154 nan 8.280 nan 0.000 0.505 32 K N -0.764 119.699 120.400 0.107 0.000 2.057 32 K HA -0.111 4.214 4.320 0.008 0.000 0.206 32 K C 2.036 178.743 176.600 0.179 0.000 1.050 32 K CA 1.544 57.935 56.287 0.172 0.000 0.935 32 K CB -0.351 32.363 32.500 0.357 0.000 0.715 32 K HN 0.206 nan 8.250 nan 0.000 0.439 33 V N 0.309 120.283 119.914 0.100 0.000 2.307 33 V HA -0.222 3.903 4.120 0.008 0.000 0.245 33 V C 1.957 178.046 176.094 -0.008 0.000 1.045 33 V CA 1.679 63.999 62.300 0.033 0.000 1.024 33 V CB -0.552 31.296 31.823 0.041 0.000 0.651 33 V HN 0.497 nan 8.190 nan 0.000 0.449 34 W N 0.872 122.060 121.300 -0.188 0.000 2.317 34 W HA -0.264 4.401 4.660 0.008 0.000 0.318 34 W C 2.155 178.623 176.519 -0.086 0.000 1.227 34 W CA 2.080 59.348 57.345 -0.127 0.000 1.269 34 W CB -0.632 28.758 29.460 -0.116 0.000 1.155 34 W HN 0.232 nan 8.180 nan 0.000 0.484 35 L N 1.722 122.725 121.223 -0.366 0.000 2.042 35 L HA -0.201 4.144 4.340 0.008 0.000 0.210 35 L C 2.854 179.486 176.870 -0.396 0.000 1.076 35 L CA 3.079 57.547 54.840 -0.620 0.000 0.749 35 L CB -1.432 40.371 42.059 -0.427 0.000 0.893 35 L HN 0.224 nan 8.230 nan 0.000 0.432 36 S N -1.648 113.878 115.700 -0.291 0.000 2.383 36 S HA -0.156 4.319 4.470 0.008 0.000 0.227 36 S C 1.839 176.059 174.600 -0.635 0.000 1.026 36 S CA 0.952 58.745 58.200 -0.678 0.000 0.981 36 S CB -0.639 61.726 63.200 -1.392 0.000 0.818 36 S HN 0.536 nan 8.310 nan 0.000 0.472 37 E N 1.181 121.116 120.200 -0.441 0.000 2.077 37 E HA -0.048 4.307 4.350 0.008 0.000 0.193 37 E C 2.379 178.820 176.600 -0.266 0.000 0.989 37 E CA 1.181 57.400 56.400 -0.302 0.000 0.800 37 E CB -0.646 28.963 29.700 -0.151 0.000 0.746 37 E HN 0.486 nan 8.360 nan 0.000 0.452 38 V N 1.397 121.123 119.914 -0.313 0.000 2.358 38 V HA -0.250 3.875 4.120 0.008 0.000 0.246 38 V C 2.472 178.474 176.094 -0.153 0.000 1.047 38 V CA 1.630 63.790 62.300 -0.234 0.000 1.035 38 V CB -0.470 31.139 31.823 -0.357 0.000 0.658 38 V HN 0.247 nan 8.190 nan 0.000 0.452 39 M N -0.788 118.674 119.600 -0.230 0.000 2.159 39 M HA -0.143 4.342 4.480 0.008 0.000 0.263 39 M C 1.996 178.124 176.300 -0.288 0.000 1.063 39 M CA 1.823 56.951 55.300 -0.288 0.000 1.110 39 M CB -0.343 32.007 32.600 -0.418 0.000 1.374 39 M HN 0.270 nan 8.290 nan 0.000 0.411 40 L N -0.669 120.369 121.223 -0.308 0.000 2.492 40 L HA -0.101 4.244 4.340 0.008 0.000 0.223 40 L C 2.295 179.057 176.870 -0.181 0.000 1.132 40 L CA 0.394 55.079 54.840 -0.258 0.000 0.850 40 L CB -0.420 41.454 42.059 -0.309 0.000 0.966 40 L HN 0.350 nan 8.230 nan 0.000 0.454 41 Q N 0.128 119.830 119.800 -0.164 0.000 2.096 41 Q HA -0.223 4.122 4.340 0.008 0.000 0.204 41 Q C 1.180 177.084 176.000 -0.160 0.000 0.982 41 Q CA 1.495 57.216 55.803 -0.137 0.000 0.850 41 Q CB 0.092 28.761 28.738 -0.115 0.000 0.901 41 Q HN 0.570 nan 8.270 nan 0.000 0.422 42 Q N -0.985 118.705 119.800 -0.182 0.000 2.112 42 Q HA 0.192 4.537 4.340 0.008 0.000 0.222 42 Q C -0.857 175.064 176.000 -0.132 0.000 0.798 42 Q CA -0.025 55.635 55.803 -0.239 0.000 1.060 42 Q CB 1.928 30.349 28.738 -0.528 0.000 1.184 42 Q HN 0.034 nan 8.270 nan 0.000 0.475 43 T N 0.993 115.472 114.554 -0.125 0.000 2.909 43 T HA 0.232 4.587 4.350 0.008 0.000 0.299 43 T C -0.778 173.869 174.700 -0.088 0.000 1.073 43 T CA -0.850 61.185 62.100 -0.108 0.000 0.999 43 T CB 1.886 70.641 68.868 -0.187 0.000 1.098 43 T HN 0.184 nan 8.240 nan 0.000 0.477 44 Q N 1.546 121.316 119.800 -0.050 0.000 2.392 44 Q HA 0.412 4.757 4.340 0.008 0.000 0.262 44 Q C 0.854 176.855 176.000 0.002 0.000 1.003 44 Q CA -0.623 55.168 55.803 -0.019 0.000 0.888 44 Q CB 0.484 29.221 28.738 -0.002 0.000 1.260 44 Q HN 0.325 nan 8.270 nan 0.000 0.435 45 V N 2.490 122.428 119.914 0.041 0.000 2.278 45 V HA -0.382 3.743 4.120 0.008 0.000 0.251 45 V C 2.308 178.470 176.094 0.115 0.000 1.062 45 V CA 2.587 64.957 62.300 0.117 0.000 1.038 45 V CB -1.360 30.553 31.823 0.151 0.000 0.646 45 V HN 1.009 nan 8.190 nan 0.000 0.447 46 A N -0.675 122.186 122.820 0.069 0.000 1.972 46 A HA -0.222 4.103 4.320 0.008 0.000 0.219 46 A C 2.362 179.990 177.584 0.074 0.000 1.169 46 A CA 2.456 54.529 52.037 0.061 0.000 0.635 46 A CB -0.821 18.201 19.000 0.036 0.000 0.810 46 A HN 0.540 nan 8.150 nan 0.000 0.446 47 T N -0.747 113.845 114.554 0.063 0.000 2.857 47 T HA -0.054 4.301 4.350 0.008 0.000 0.266 47 T C 1.847 176.631 174.700 0.141 0.000 1.048 47 T CA 1.345 63.495 62.100 0.083 0.000 1.139 47 T CB -0.249 68.631 68.868 0.020 0.000 0.874 47 T HN 0.152 nan 8.240 nan 0.000 0.455 48 V N 1.422 121.384 119.914 0.080 0.000 2.427 48 V HA -0.098 4.027 4.120 0.008 0.000 0.248 48 V C 2.353 178.599 176.094 0.254 0.000 1.051 48 V CA 1.234 63.583 62.300 0.081 0.000 1.048 48 V CB -0.582 31.213 31.823 -0.047 0.000 0.666 48 V HN 0.472 nan 8.190 nan 0.000 0.456 49 I N 0.223 120.956 120.570 0.273 0.000 2.151 49 I HA -0.197 3.978 4.170 0.008 0.000 0.243 49 I C -0.119 176.160 176.117 0.271 0.000 1.080 49 I CA 1.880 63.364 61.300 0.307 0.000 1.339 49 I CB -1.421 36.669 38.000 0.151 0.000 1.039 49 I HN 0.379 nan 8.210 nan 0.000 0.409 50 P HA -0.163 nan 4.420 nan 0.000 0.218 50 P C 1.304 178.636 177.300 0.054 0.000 1.149 50 P CA 1.528 64.665 63.100 0.062 0.000 0.817 50 P CB -0.098 31.571 31.700 -0.051 0.000 0.785 51 Y N -2.053 118.307 120.300 0.100 0.000 2.200 51 Y HA -0.133 4.422 4.550 0.008 0.000 0.290 51 Y C 2.350 178.382 175.900 0.220 0.000 1.137 51 Y CA 1.129 59.298 58.100 0.114 0.000 1.163 51 Y CB -1.144 37.270 38.460 -0.077 0.000 0.988 51 Y HN -0.119 nan 8.280 nan 0.000 0.518 52 F N 1.209 121.291 119.950 0.219 0.000 2.095 52 F HA -0.230 4.303 4.527 0.009 0.000 0.298 52 F C 2.211 178.153 175.800 0.236 0.000 1.104 52 F CA 1.696 59.812 58.000 0.194 0.000 1.232 52 F CB -0.170 38.984 39.000 0.257 0.000 0.987 52 F HN -0.036 nan 8.300 nan 0.000 0.475 53 E N 0.456 120.840 120.200 0.307 0.000 2.077 53 E HA -0.203 4.152 4.350 0.008 0.000 0.193 53 E C 2.371 179.007 176.600 0.059 0.000 0.989 53 E CA 1.236 57.725 56.400 0.148 0.000 0.800 53 E CB -0.421 29.377 29.700 0.163 0.000 0.746 53 E HN 0.522 nan 8.360 nan 0.000 0.452 54 R N -0.419 120.133 120.500 0.086 0.000 2.092 54 R HA -0.080 4.265 4.340 0.008 0.000 0.231 54 R C 2.359 178.675 176.300 0.027 0.000 1.119 54 R CA 0.994 57.110 56.100 0.027 0.000 0.970 54 R CB -0.310 29.991 30.300 0.003 0.000 0.864 54 R HN 0.119 nan 8.270 nan 0.000 0.440 55 F N 0.423 120.377 119.950 0.006 0.000 2.146 55 F HA -0.138 4.394 4.527 0.009 0.000 0.298 55 F C 2.440 178.268 175.800 0.047 0.000 1.096 55 F CA 1.197 59.264 58.000 0.112 0.000 1.275 55 F CB -0.120 38.974 39.000 0.157 0.000 1.008 55 F HN -0.076 nan 8.300 nan 0.000 0.480 56 M N -0.641 118.968 119.600 0.015 0.000 2.296 56 M HA -0.065 4.420 4.480 0.008 0.000 0.265 56 M C 2.437 178.762 176.300 0.042 0.000 1.064 56 M CA 1.332 56.632 55.300 -0.000 0.000 1.109 56 M CB -1.654 30.830 32.600 -0.194 0.000 1.396 56 M HN 0.174 nan 8.290 nan 0.000 0.430 57 A N 0.143 122.955 122.820 -0.013 0.000 1.898 57 A HA -0.164 4.161 4.320 0.008 0.000 0.216 57 A C 2.330 179.852 177.584 -0.103 0.000 1.181 57 A CA 1.786 53.801 52.037 -0.036 0.000 0.620 57 A CB -0.477 18.496 19.000 -0.044 0.000 0.819 57 A HN 0.391 nan 8.150 nan 0.000 0.442 58 R N -1.323 119.030 120.500 -0.245 0.000 2.119 58 R HA 0.069 4.414 4.340 0.008 0.000 0.222 58 R C -0.754 175.218 176.300 -0.547 0.000 1.088 58 R CA 0.890 56.677 56.100 -0.522 0.000 0.984 58 R CB -0.309 29.447 30.300 -0.908 0.000 0.884 58 R HN 0.332 nan 8.270 nan 0.000 0.447 59 F N 0.287 120.290 119.950 0.087 0.000 2.449 59 F HA 0.440 4.972 4.527 0.008 0.000 0.344 59 F C -1.921 174.026 175.800 0.244 0.000 1.180 59 F CA -2.906 55.198 58.000 0.172 0.000 1.209 59 F CB 1.863 41.029 39.000 0.276 0.000 1.440 59 F HN -0.053 nan 8.300 nan 0.000 0.526 60 P HA -0.069 nan 4.420 nan 0.000 0.222 60 P C 0.495 177.949 177.300 0.256 0.000 1.147 60 P CA 1.329 64.584 63.100 0.258 0.000 0.790 60 P CB 0.204 31.991 31.700 0.144 0.000 0.780 61 T N -6.267 108.344 114.554 0.095 0.000 2.906 61 T HA 0.302 4.657 4.350 0.008 0.000 0.295 61 T C 0.733 175.125 174.700 -0.513 0.000 1.075 61 T CA -0.762 61.202 62.100 -0.227 0.000 1.005 61 T CB 1.537 70.351 68.868 -0.089 0.000 1.136 61 T HN -0.263 nan 8.240 nan 0.000 0.498 62 V N 1.720 121.122 119.914 -0.853 0.000 2.469 62 V HA -0.129 3.996 4.120 0.008 0.000 0.251 62 V C 2.394 178.400 176.094 -0.148 0.000 1.064 62 V CA 2.880 64.896 62.300 -0.474 0.000 1.066 62 V CB -1.134 30.524 31.823 -0.275 0.000 0.667 62 V HN 1.134 nan 8.190 nan 0.000 0.461 63 T N -0.374 114.113 114.554 -0.112 0.000 2.821 63 T HA -0.147 4.208 4.350 0.008 0.000 0.267 63 T C 1.576 176.290 174.700 0.023 0.000 1.046 63 T CA 1.501 63.577 62.100 -0.040 0.000 1.139 63 T CB -0.375 68.476 68.868 -0.028 0.000 0.871 63 T HN 0.596 nan 8.240 nan 0.000 0.454 64 D N 1.153 121.592 120.400 0.066 0.000 2.123 64 D HA -0.074 4.571 4.640 0.008 0.000 0.196 64 D C 2.098 178.534 176.300 0.228 0.000 0.992 64 D CA 0.776 54.888 54.000 0.187 0.000 0.833 64 D CB -0.296 40.662 40.800 0.264 0.000 0.954 64 D HN 0.206 nan 8.370 nan 0.000 0.455 65 L N 1.291 122.573 121.223 0.099 0.000 2.046 65 L HA -0.075 4.270 4.340 0.008 0.000 0.208 65 L C 2.248 179.126 176.870 0.014 0.000 1.077 65 L CA 1.735 56.449 54.840 -0.210 0.000 0.747 65 L CB -0.839 41.193 42.059 -0.045 0.000 0.896 65 L HN -0.052 nan 8.230 nan 0.000 0.432 66 A N -0.478 122.362 122.820 0.033 0.000 1.908 66 A HA -0.217 4.108 4.320 0.008 0.000 0.218 66 A C 1.992 179.595 177.584 0.031 0.000 1.181 66 A CA 1.958 53.976 52.037 -0.032 0.000 0.627 66 A CB -0.742 18.214 19.000 -0.074 0.000 0.818 66 A HN 0.605 nan 8.150 nan 0.000 0.445 67 N N -0.026 118.720 118.700 0.077 0.000 2.463 67 N HA 0.181 4.926 4.740 0.008 0.000 0.181 67 N C 0.585 176.189 175.510 0.157 0.000 1.078 67 N CA 0.760 53.867 53.050 0.095 0.000 0.902 67 N CB -0.370 38.164 38.487 0.078 0.000 0.970 67 N HN 0.493 nan 8.380 nan 0.000 0.451 68 A N 1.626 124.578 122.820 0.220 0.000 2.386 68 A HA 0.416 4.741 4.320 0.008 0.000 0.248 68 A C -2.183 175.513 177.584 0.186 0.000 1.082 68 A CA -0.960 51.213 52.037 0.226 0.000 0.789 68 A CB -0.161 19.017 19.000 0.298 0.000 1.025 68 A HN -0.031 nan 8.150 nan 0.000 0.490 69 P HA 0.095 nan 4.420 nan 0.000 0.271 69 P C 0.913 178.175 177.300 -0.063 0.000 1.216 69 P CA -0.419 62.723 63.100 0.070 0.000 0.771 69 P CB 0.508 32.241 31.700 0.055 0.000 0.864 70 L N 3.245 124.414 121.223 -0.088 0.000 2.043 70 L HA -0.229 4.115 4.340 0.008 0.000 0.212 70 L C 1.417 178.238 176.870 -0.080 0.000 1.075 70 L CA 2.118 56.818 54.840 -0.234 0.000 0.752 70 L CB -1.022 41.028 42.059 -0.015 0.000 0.891 70 L HN 0.270 nan 8.230 nan 0.000 0.432 71 D N -0.559 119.840 120.400 -0.002 0.000 2.182 71 D HA -0.243 4.402 4.640 0.008 0.000 0.201 71 D C 2.053 178.406 176.300 0.088 0.000 0.986 71 D CA 1.444 55.470 54.000 0.043 0.000 0.847 71 D CB 0.051 40.871 40.800 0.034 0.000 0.942 71 D HN 0.655 nan 8.370 nan 0.000 0.467 72 E N 0.405 120.648 120.200 0.072 0.000 2.107 72 E HA -0.115 4.240 4.350 0.008 0.000 0.191 72 E C 2.010 178.733 176.600 0.206 0.000 0.982 72 E CA 0.632 57.112 56.400 0.133 0.000 0.809 72 E CB 0.189 29.965 29.700 0.128 0.000 0.756 72 E HN -0.016 nan 8.360 nan 0.000 0.459 73 V N 1.362 121.351 119.914 0.125 0.000 2.295 73 V HA -0.272 3.853 4.120 0.008 0.000 0.246 73 V C 2.455 178.737 176.094 0.313 0.000 1.049 73 V CA 1.628 64.033 62.300 0.176 0.000 1.024 73 V CB -0.503 31.283 31.823 -0.063 0.000 0.648 73 V HN 0.355 nan 8.190 nan 0.000 0.447 74 L N -0.558 120.804 121.223 0.231 0.000 2.093 74 L HA -0.188 4.157 4.340 0.008 0.000 0.208 74 L C 2.596 179.715 176.870 0.415 0.000 1.085 74 L CA 1.947 56.985 54.840 0.329 0.000 0.755 74 L CB -0.848 41.331 42.059 0.200 0.000 0.904 74 L HN 0.456 nan 8.230 nan 0.000 0.435 75 H N 0.129 119.340 119.070 0.234 0.000 2.319 75 H HA -0.185 4.376 4.556 0.008 0.000 0.299 75 H C 1.989 177.479 175.328 0.270 0.000 1.092 75 H CA 1.651 57.826 56.048 0.212 0.000 1.302 75 H CB 0.115 29.950 29.762 0.121 0.000 1.373 75 H HN 0.028 nan 8.280 nan 0.000 0.497 76 L N -0.322 121.045 121.223 0.238 0.000 2.291 76 L HA -0.129 4.215 4.340 0.008 0.000 0.214 76 L C 2.113 179.319 176.870 0.560 0.000 1.120 76 L CA 1.076 56.041 54.840 0.208 0.000 0.799 76 L CB -1.142 40.895 42.059 -0.036 0.000 0.925 76 L HN 0.576 nan 8.230 nan 0.000 0.446 77 W N 0.272 121.825 121.300 0.422 0.000 2.678 77 W HA -0.019 4.646 4.660 0.008 0.000 0.256 77 W C 0.213 176.810 176.519 0.129 0.000 1.280 77 W CA 0.316 57.827 57.345 0.278 0.000 1.345 77 W CB 0.045 29.595 29.460 0.150 0.000 1.118 77 W HN 0.003 nan 8.180 nan 0.000 0.629 78 T N 1.149 115.939 114.554 0.394 0.000 2.800 78 T HA 0.220 4.575 4.350 0.008 0.000 0.283 78 T C 1.063 175.874 174.700 0.185 0.000 0.999 78 T CA 1.577 63.873 62.100 0.327 0.000 1.176 78 T CB 0.164 69.161 68.868 0.215 0.000 0.973 78 T HN 0.411 nan 8.240 nan 0.000 0.519 79 G N 2.538 111.381 108.800 0.072 0.000 2.253 79 G HA2 -0.199 3.766 3.960 0.008 0.000 0.209 79 G HA3 -0.199 3.766 3.960 0.008 0.000 0.209 79 G C 0.781 175.493 174.900 -0.313 0.000 0.997 79 G CA -0.046 45.046 45.100 -0.013 0.000 0.640 79 G HN 0.643 nan 8.290 nan 0.000 0.496 80 L N 1.364 122.172 121.223 -0.692 0.000 2.509 80 L HA 0.452 4.797 4.340 0.008 0.000 0.222 80 L C 1.785 178.391 176.870 -0.441 0.000 1.123 80 L CA 0.806 55.127 54.840 -0.865 0.000 0.856 80 L CB -0.340 40.712 42.059 -1.679 0.000 0.985 80 L HN 1.062 nan 8.230 nan 0.000 0.456 81 G N -0.912 107.655 108.800 -0.388 0.000 2.888 81 G HA2 -0.335 3.630 3.960 0.008 0.000 0.441 81 G HA3 -0.335 3.630 3.960 0.008 0.000 0.441 81 G C -0.376 174.478 174.900 -0.077 0.000 1.461 81 G CA -0.260 44.687 45.100 -0.254 0.000 0.897 81 G HN 0.249 nan 8.290 nan 0.000 0.547 82 Y N -2.668 117.670 120.300 0.062 0.000 3.057 82 Y HA -0.209 4.346 4.550 0.009 0.000 0.192 82 Y C 1.412 177.367 175.900 0.091 0.000 1.448 82 Y CA 1.168 59.328 58.100 0.100 0.000 1.065 82 Y CB -2.294 36.202 38.460 0.061 0.000 1.369 82 Y HN 0.677 nan 8.280 nan 0.000 0.460 83 Y N -1.178 119.211 120.300 0.148 0.000 2.574 83 Y HA -0.058 4.498 4.550 0.009 0.000 0.294 83 Y C 2.192 178.018 175.900 -0.122 0.000 1.142 83 Y CA 0.858 58.941 58.100 -0.029 0.000 1.314 83 Y CB -0.218 38.242 38.460 -0.000 0.000 0.991 83 Y HN 0.583 nan 8.280 nan 0.000 0.555 84 A N 0.460 123.342 122.820 0.104 0.000 1.978 84 A HA -0.221 4.104 4.320 0.008 0.000 0.220 84 A C 2.287 179.832 177.584 -0.065 0.000 1.170 84 A CA 1.433 53.488 52.037 0.030 0.000 0.636 84 A CB -0.453 18.586 19.000 0.065 0.000 0.810 84 A HN 0.420 nan 8.150 nan 0.000 0.448 85 R N -0.636 119.802 120.500 -0.104 0.000 2.096 85 R HA -0.110 4.235 4.340 0.008 0.000 0.235 85 R C 2.417 178.405 176.300 -0.520 0.000 1.127 85 R CA 1.273 57.245 56.100 -0.213 0.000 0.968 85 R CB -0.393 29.858 30.300 -0.083 0.000 0.861 85 R HN 0.531 nan 8.270 nan 0.000 0.440 86 A N 0.858 123.170 122.820 -0.846 0.000 1.930 86 A HA -0.085 4.240 4.320 0.008 0.000 0.215 86 A C 2.060 179.426 177.584 -0.363 0.000 1.176 86 A CA 0.795 52.221 52.037 -1.018 0.000 0.632 86 A CB -0.217 18.005 19.000 -1.295 0.000 0.819 86 A HN 0.167 nan 8.150 nan 0.000 0.445 87 R N -0.173 120.206 120.500 -0.202 0.000 2.081 87 R HA -0.095 4.250 4.340 0.008 0.000 0.235 87 R C 1.718 178.016 176.300 -0.003 0.000 1.131 87 R CA 1.504 57.577 56.100 -0.045 0.000 0.960 87 R CB -0.253 30.040 30.300 -0.011 0.000 0.856 87 R HN 0.475 nan 8.270 nan 0.000 0.436 88 N N 0.762 119.442 118.700 -0.033 0.000 2.270 88 N HA -0.132 4.613 4.740 0.008 0.000 0.181 88 N C 1.713 177.279 175.510 0.094 0.000 1.016 88 N CA 0.684 53.748 53.050 0.023 0.000 0.870 88 N CB -0.145 38.354 38.487 0.019 0.000 0.979 88 N HN 0.104 nan 8.380 nan 0.000 0.431 89 L N 0.824 122.072 121.223 0.041 0.000 2.012 89 L HA -0.187 4.158 4.340 0.008 0.000 0.210 89 L C 2.324 179.391 176.870 0.329 0.000 1.073 89 L CA 1.782 56.725 54.840 0.173 0.000 0.748 89 L CB -0.582 41.382 42.059 -0.159 0.000 0.891 89 L HN 0.331 nan 8.230 nan 0.000 0.431 90 H N -0.539 118.570 119.070 0.066 0.000 2.357 90 H HA -0.164 4.397 4.556 0.008 0.000 0.301 90 H C 2.129 177.491 175.328 0.057 0.000 1.082 90 H CA 1.677 57.762 56.048 0.063 0.000 1.342 90 H CB 0.283 30.052 29.762 0.011 0.000 1.389 90 H HN 0.362 nan 8.280 nan 0.000 0.511 91 K N 0.211 120.634 120.400 0.039 0.000 2.063 91 K HA -0.117 4.208 4.320 0.008 0.000 0.208 91 K C 2.375 178.946 176.600 -0.049 0.000 1.048 91 K CA 1.065 57.323 56.287 -0.048 0.000 0.928 91 K CB -0.057 32.436 32.500 -0.011 0.000 0.713 91 K HN 0.234 nan 8.250 nan 0.000 0.442 92 A N 1.467 124.309 122.820 0.038 0.000 1.930 92 A HA -0.083 4.242 4.320 0.008 0.000 0.217 92 A C 2.377 179.853 177.584 -0.179 0.000 1.175 92 A CA 1.700 53.708 52.037 -0.048 0.000 0.627 92 A CB -0.661 18.390 19.000 0.083 0.000 0.815 92 A HN 0.330 nan 8.150 nan 0.000 0.443 93 A N -0.502 122.296 122.820 -0.036 0.000 1.883 93 A HA -0.247 4.078 4.320 0.008 0.000 0.217 93 A C 2.121 179.613 177.584 -0.154 0.000 1.186 93 A CA 1.757 53.751 52.037 -0.073 0.000 0.624 93 A CB -0.629 18.460 19.000 0.148 0.000 0.822 93 A HN 0.653 nan 8.150 nan 0.000 0.444 94 Q N -1.134 118.559 119.800 -0.179 0.000 2.124 94 Q HA -0.245 4.100 4.340 0.008 0.000 0.202 94 Q C 2.322 178.217 176.000 -0.175 0.000 0.977 94 Q CA 1.635 57.322 55.803 -0.192 0.000 0.850 94 Q CB -0.173 28.421 28.738 -0.240 0.000 0.901 94 Q HN 0.859 nan 8.270 nan 0.000 0.429 95 Q N 0.277 119.969 119.800 -0.179 0.000 2.124 95 Q HA -0.149 4.196 4.340 0.008 0.000 0.202 95 Q C 2.016 177.893 176.000 -0.206 0.000 0.977 95 Q CA 1.249 56.941 55.803 -0.186 0.000 0.850 95 Q CB 0.191 28.831 28.738 -0.165 0.000 0.901 95 Q HN 0.223 nan 8.270 nan 0.000 0.429 96 V N 0.791 120.561 119.914 -0.241 0.000 2.358 96 V HA -0.232 3.893 4.120 0.008 0.000 0.246 96 V C 2.328 178.326 176.094 -0.160 0.000 1.047 96 V CA 1.656 63.821 62.300 -0.225 0.000 1.035 96 V CB -0.954 30.579 31.823 -0.483 0.000 0.658 96 V HN 0.506 nan 8.190 nan 0.000 0.452 97 A N -0.170 122.555 122.820 -0.158 0.000 1.902 97 A HA -0.207 4.118 4.320 0.008 0.000 0.217 97 A C 2.394 179.906 177.584 -0.120 0.000 1.181 97 A CA 2.574 54.541 52.037 -0.117 0.000 0.623 97 A CB -0.799 18.140 19.000 -0.102 0.000 0.818 97 A HN 0.516 nan 8.150 nan 0.000 0.443 98 T N -0.129 114.335 114.554 -0.149 0.000 2.852 98 T HA 0.100 4.455 4.350 0.008 0.000 0.256 98 T C 1.760 176.338 174.700 -0.202 0.000 1.038 98 T CA 1.243 63.252 62.100 -0.152 0.000 1.141 98 T CB -0.226 68.555 68.868 -0.146 0.000 0.869 98 T HN 0.316 nan 8.240 nan 0.000 0.439 99 L N -0.172 120.855 121.223 -0.326 0.000 2.307 99 L HA 0.125 4.470 4.340 0.008 0.000 0.211 99 L C 1.605 178.132 176.870 -0.572 0.000 1.099 99 L CA 0.886 55.416 54.840 -0.517 0.000 0.816 99 L CB -0.118 41.440 42.059 -0.836 0.000 0.952 99 L HN 0.335 nan 8.230 nan 0.000 0.455 100 H N -0.609 118.380 119.070 -0.134 0.000 2.567 100 H HA 0.273 4.834 4.556 0.009 0.000 0.267 100 H C 1.227 176.495 175.328 -0.101 0.000 1.148 100 H CA 0.463 56.436 56.048 -0.125 0.000 1.031 100 H CB 0.766 30.419 29.762 -0.181 0.000 1.691 100 H HN 0.270 nan 8.280 nan 0.000 0.588 101 G N 1.056 109.841 108.800 -0.024 0.000 2.203 101 G HA2 -0.297 3.668 3.960 0.008 0.000 0.263 101 G HA3 -0.297 3.668 3.960 0.008 0.000 0.263 101 G C 1.329 176.215 174.900 -0.023 0.000 1.012 101 G CA 0.778 45.864 45.100 -0.023 0.000 0.749 101 G HN 0.916 nan 8.290 nan 0.000 0.512 102 G N -1.243 107.533 108.800 -0.040 0.000 2.179 102 G HA2 -0.263 3.702 3.960 0.008 0.000 0.260 102 G HA3 -0.263 3.702 3.960 0.008 0.000 0.260 102 G C 0.233 175.116 174.900 -0.028 0.000 0.977 102 G CA 1.403 46.474 45.100 -0.049 0.000 0.641 102 G HN 1.343 nan 8.290 nan 0.000 0.533 103 K N -0.082 120.313 120.400 -0.008 0.000 2.244 103 K HA 0.616 4.941 4.320 0.008 0.000 0.260 103 K C -0.389 176.213 176.600 0.004 0.000 0.951 103 K CA -1.139 55.165 56.287 0.027 0.000 0.826 103 K CB 0.621 33.142 32.500 0.034 0.000 1.108 103 K HN -0.056 nan 8.250 nan 0.000 0.433 104 F N 6.011 125.920 119.950 -0.070 0.000 2.578 104 F HA 0.074 4.606 4.527 0.009 0.000 0.376 104 F C -1.503 174.191 175.800 -0.177 0.000 1.085 104 F CA -0.995 56.928 58.000 -0.128 0.000 1.260 104 F CB 0.499 39.459 39.000 -0.068 0.000 1.095 104 F HN 0.486 nan 8.300 nan 0.000 0.573 105 P HA 0.047 nan 4.420 nan 0.000 0.272 105 P C -0.878 176.381 177.300 -0.068 0.000 1.223 105 P CA -0.020 62.875 63.100 -0.342 0.000 0.784 105 P CB 0.739 31.973 31.700 -0.778 0.000 0.923 106 E N -0.531 119.638 120.200 -0.052 0.000 2.693 106 E HA 0.098 4.453 4.350 0.008 0.000 0.214 106 E C 0.047 176.673 176.600 0.043 0.000 0.990 106 E CA -0.052 56.365 56.400 0.027 0.000 1.047 106 E CB 0.583 30.307 29.700 0.041 0.000 1.039 106 E HN 0.533 nan 8.360 nan 0.000 0.475 107 T N -2.822 111.734 114.554 0.004 0.000 2.888 107 T HA 0.268 4.623 4.350 0.008 0.000 0.284 107 T C 0.598 175.309 174.700 0.019 0.000 1.017 107 T CA -0.800 61.335 62.100 0.059 0.000 1.022 107 T CB 1.430 70.327 68.868 0.048 0.000 1.013 107 T HN -0.034 nan 8.240 nan 0.000 0.465 108 F N 1.471 121.376 119.950 -0.075 0.000 2.065 108 F HA -0.089 4.444 4.527 0.009 0.000 0.298 108 F C 2.490 178.194 175.800 -0.160 0.000 1.112 108 F CA 1.998 59.855 58.000 -0.238 0.000 1.212 108 F CB -0.102 38.666 39.000 -0.387 0.000 0.975 108 F HN 0.830 nan 8.300 nan 0.000 0.476 109 E N 0.003 120.240 120.200 0.061 0.000 2.110 109 E HA -0.246 4.109 4.350 0.008 0.000 0.193 109 E C 2.069 178.609 176.600 -0.100 0.000 0.988 109 E CA 1.716 58.115 56.400 -0.002 0.000 0.804 109 E CB -0.134 29.596 29.700 0.051 0.000 0.745 109 E HN 0.615 nan 8.360 nan 0.000 0.458 110 E N -0.315 119.825 120.200 -0.102 0.000 2.152 110 E HA -0.115 4.240 4.350 0.008 0.000 0.192 110 E C 2.123 178.604 176.600 -0.199 0.000 0.983 110 E CA 0.761 57.090 56.400 -0.118 0.000 0.818 110 E CB 0.226 29.828 29.700 -0.163 0.000 0.758 110 E HN 0.075 nan 8.360 nan 0.000 0.467 111 V N 1.243 121.002 119.914 -0.258 0.000 2.323 111 V HA -0.184 3.941 4.120 0.008 0.000 0.244 111 V C 2.282 178.209 176.094 -0.279 0.000 1.041 111 V CA 1.711 63.857 62.300 -0.255 0.000 1.025 111 V CB -0.537 31.148 31.823 -0.229 0.000 0.656 111 V HN 0.301 nan 8.190 nan 0.000 0.451 112 A N 0.078 122.642 122.820 -0.426 0.000 2.070 112 A HA -0.033 4.292 4.320 0.008 0.000 0.220 112 A C 2.271 179.753 177.584 -0.170 0.000 1.159 112 A CA 1.636 53.469 52.037 -0.340 0.000 0.656 112 A CB -0.565 18.166 19.000 -0.448 0.000 0.800 112 A HN 0.570 nan 8.150 nan 0.000 0.453 113 A N -0.615 122.120 122.820 -0.141 0.000 2.172 113 A HA 0.289 4.614 4.320 0.008 0.000 0.216 113 A C 0.922 178.459 177.584 -0.078 0.000 1.154 113 A CA 0.098 52.084 52.037 -0.085 0.000 0.701 113 A CB -0.481 18.482 19.000 -0.063 0.000 0.789 113 A HN 0.462 nan 8.150 nan 0.000 0.465 114 L N 0.965 122.129 121.223 -0.098 0.000 2.426 114 L HA 0.230 4.575 4.340 0.008 0.000 0.271 114 L C -2.231 174.627 176.870 -0.020 0.000 1.169 114 L CA -2.006 52.784 54.840 -0.083 0.000 0.836 114 L CB 0.356 42.336 42.059 -0.133 0.000 1.112 114 L HN 0.024 nan 8.230 nan 0.000 0.465 115 P HA 0.048 nan 4.420 nan 0.000 0.265 115 P C 0.769 178.114 177.300 0.075 0.000 1.193 115 P CA 0.488 63.604 63.100 0.026 0.000 0.765 115 P CB 0.798 32.511 31.700 0.021 0.000 0.823 116 G N 1.221 110.057 108.800 0.059 0.000 2.179 116 G HA2 -0.202 3.763 3.960 0.008 0.000 0.260 116 G HA3 -0.202 3.763 3.960 0.008 0.000 0.260 116 G C -0.106 174.848 174.900 0.090 0.000 0.977 116 G CA -0.025 45.116 45.100 0.069 0.000 0.641 116 G HN 0.539 nan 8.290 nan 0.000 0.533 117 V N 1.029 120.996 119.914 0.088 0.000 2.334 117 V HA 0.759 4.884 4.120 0.008 0.000 0.281 117 V C 0.979 177.083 176.094 0.016 0.000 1.016 117 V CA 0.044 62.392 62.300 0.080 0.000 0.832 117 V CB 1.087 32.969 31.823 0.099 0.000 0.999 117 V HN 0.663 nan 8.190 nan 0.000 0.439 118 G N 3.242 112.059 108.800 0.028 0.000 2.828 118 G HA2 0.378 4.343 3.960 0.008 0.000 0.244 118 G HA3 0.378 4.343 3.960 0.008 0.000 0.244 118 G C 0.665 175.584 174.900 0.031 0.000 1.365 118 G CA -0.466 44.650 45.100 0.027 0.000 1.041 118 G HN 0.596 nan 8.290 nan 0.000 0.560 119 R N -0.952 119.608 120.500 0.100 0.000 2.081 119 R HA -0.090 4.255 4.340 0.008 0.000 0.235 119 R C 2.592 179.070 176.300 0.297 0.000 1.131 119 R CA 2.136 58.337 56.100 0.168 0.000 0.960 119 R CB -0.528 29.802 30.300 0.050 0.000 0.856 119 R HN 0.448 nan 8.270 nan 0.000 0.436 120 S N -0.845 115.106 115.700 0.418 0.000 2.357 120 S HA -0.091 4.384 4.470 0.008 0.000 0.221 120 S C 1.731 176.466 174.600 0.226 0.000 1.031 120 S CA 1.747 60.210 58.200 0.439 0.000 0.982 120 S CB -0.231 63.161 63.200 0.321 0.000 0.853 120 S HN 0.501 nan 8.310 nan 0.000 0.458 121 T N 2.092 116.726 114.554 0.134 0.000 2.788 121 T HA 0.005 4.360 4.350 0.008 0.000 0.268 121 T C 2.020 176.754 174.700 0.056 0.000 1.044 121 T CA 1.269 63.419 62.100 0.085 0.000 1.139 121 T CB -0.629 68.284 68.868 0.074 0.000 0.867 121 T HN 0.505 nan 8.240 nan 0.000 0.454 122 A N 1.408 124.206 122.820 -0.036 0.000 1.902 122 A HA 0.102 4.427 4.320 0.008 0.000 0.217 122 A C 2.645 180.154 177.584 -0.124 0.000 1.181 122 A CA 1.844 53.747 52.037 -0.224 0.000 0.623 122 A CB -1.351 17.203 19.000 -0.742 0.000 0.818 122 A HN 0.511 nan 8.150 nan 0.000 0.443 123 G N -0.642 108.215 108.800 0.095 0.000 2.422 123 G HA2 0.023 3.988 3.960 0.008 0.000 0.218 123 G HA3 0.023 3.988 3.960 0.008 0.000 0.218 123 G C 1.699 176.741 174.900 0.237 0.000 1.146 123 G CA 1.406 46.657 45.100 0.251 0.000 0.769 123 G HN 0.785 nan 8.290 nan 0.000 0.547 124 A N 0.793 123.719 122.820 0.177 0.000 1.877 124 A HA 0.056 4.381 4.320 0.008 0.000 0.216 124 A C 2.389 180.042 177.584 0.115 0.000 1.186 124 A CA 1.255 53.378 52.037 0.143 0.000 0.620 124 A CB -0.350 18.708 19.000 0.096 0.000 0.822 124 A HN 0.364 nan 8.150 nan 0.000 0.443 125 I N -0.480 120.141 120.570 0.085 0.000 2.179 125 I HA -0.266 3.909 4.170 0.008 0.000 0.242 125 I C 2.348 178.508 176.117 0.072 0.000 1.088 125 I CA 1.291 62.623 61.300 0.054 0.000 1.357 125 I CB -0.278 37.742 38.000 0.034 0.000 1.051 125 I HN 0.277 nan 8.210 nan 0.000 0.409 126 L N -0.001 121.289 121.223 0.112 0.000 2.131 126 L HA -0.128 4.217 4.340 0.008 0.000 0.206 126 L C 2.766 179.767 176.870 0.217 0.000 1.087 126 L CA 1.315 56.258 54.840 0.172 0.000 0.767 126 L CB -0.573 41.634 42.059 0.246 0.000 0.917 126 L HN 0.331 nan 8.230 nan 0.000 0.441 127 S N 0.152 116.009 115.700 0.262 0.000 2.357 127 S HA -0.104 4.370 4.470 0.008 0.000 0.221 127 S C 1.932 176.627 174.600 0.159 0.000 1.031 127 S CA 0.805 59.141 58.200 0.226 0.000 0.982 127 S CB -0.655 62.707 63.200 0.270 0.000 0.853 127 S HN 0.336 nan 8.310 nan 0.000 0.458 128 L N 2.026 123.333 121.223 0.140 0.000 2.179 128 L HA 0.039 4.384 4.340 0.008 0.000 0.208 128 L C 2.965 179.897 176.870 0.103 0.000 1.096 128 L CA 1.250 56.159 54.840 0.116 0.000 0.779 128 L CB -0.545 41.581 42.059 0.112 0.000 0.922 128 L HN 0.588 nan 8.230 nan 0.000 0.443 129 S N -1.086 114.668 115.700 0.090 0.000 2.486 129 S HA 0.133 4.608 4.470 0.008 0.000 0.220 129 S C 1.480 176.124 174.600 0.074 0.000 1.011 129 S CA 0.047 58.292 58.200 0.075 0.000 0.921 129 S CB 0.128 63.353 63.200 0.042 0.000 0.785 129 S HN 0.365 nan 8.310 nan 0.000 0.517 130 L N 0.166 121.437 121.223 0.079 0.000 3.086 130 L HA 0.482 4.827 4.340 0.008 0.000 0.274 130 L C 1.431 178.337 176.870 0.059 0.000 1.184 130 L CA 0.195 55.075 54.840 0.067 0.000 1.002 130 L CB 0.498 42.596 42.059 0.065 0.000 1.383 130 L HN 0.473 nan 8.230 nan 0.000 0.582 131 G N 0.667 109.514 108.800 0.078 0.000 2.148 131 G HA2 -0.225 3.740 3.960 0.008 0.000 0.254 131 G HA3 -0.225 3.740 3.960 0.008 0.000 0.254 131 G C 0.228 175.130 174.900 0.003 0.000 0.981 131 G CA -0.018 45.127 45.100 0.075 0.000 0.670 131 G HN 0.135 nan 8.290 nan 0.000 0.528 132 K N 0.327 120.723 120.400 -0.007 0.000 2.219 132 K HA 0.303 4.628 4.320 0.008 0.000 0.258 132 K C 0.231 176.737 176.600 -0.157 0.000 1.008 132 K CA -0.309 55.867 56.287 -0.185 0.000 0.928 132 K CB 0.232 32.775 32.500 0.071 0.000 0.983 132 K HN 0.574 nan 8.250 nan 0.000 0.484 133 H N 1.294 120.167 119.070 -0.329 0.000 2.745 133 H HA 0.233 4.795 4.556 0.010 0.000 0.235 133 H C -0.876 174.122 175.328 -0.551 0.000 1.815 133 H CA -0.379 55.465 56.048 -0.340 0.000 1.321 133 H CB -0.465 29.119 29.762 -0.296 0.000 1.716 133 H HN 0.182 nan 8.280 nan 0.000 0.546 134 F N 2.547 122.594 119.950 0.163 0.000 2.551 134 F HA 0.357 4.889 4.527 0.008 0.000 0.316 134 F C -2.207 173.705 175.800 0.185 0.000 1.089 134 F CA -2.798 55.285 58.000 0.139 0.000 0.915 134 F CB 1.944 41.053 39.000 0.180 0.000 1.186 134 F HN 0.228 nan 8.300 nan 0.000 0.456 135 P HA 0.580 nan 4.420 nan 0.000 0.281 135 P C -0.974 176.607 177.300 0.468 0.000 1.281 135 P CA -0.358 62.970 63.100 0.379 0.000 0.811 135 P CB 2.124 34.024 31.700 0.333 0.000 1.154 136 I N -2.933 117.834 120.570 0.329 0.000 3.067 136 I HA 0.682 4.857 4.170 0.008 0.000 0.312 136 I C -0.803 175.257 176.117 -0.096 0.000 1.073 136 I CA -1.386 60.049 61.300 0.224 0.000 1.016 136 I CB 2.179 40.275 38.000 0.160 0.000 1.227 136 I HN 0.102 nan 8.210 nan 0.000 0.456 137 L N 3.361 124.422 121.223 -0.269 0.000 2.439 137 L HA 0.345 4.690 4.340 0.008 0.000 0.264 137 L C -0.890 175.806 176.870 -0.290 0.000 1.531 137 L CA -0.045 54.479 54.840 -0.527 0.000 0.727 137 L CB 0.036 41.232 42.059 -1.438 0.000 0.952 137 L HN 0.875 nan 8.230 nan 0.000 0.521 138 D N -0.817 119.497 120.400 -0.142 0.000 2.478 138 D HA 0.319 4.964 4.640 0.008 0.000 0.269 138 D C 1.314 177.556 176.300 -0.096 0.000 1.232 138 D CA 0.070 54.015 54.000 -0.092 0.000 1.059 138 D CB 0.433 41.202 40.800 -0.053 0.000 1.104 138 D HN 0.109 nan 8.370 nan 0.000 0.566 139 G N -0.778 107.981 108.800 -0.069 0.000 2.422 139 G HA2 -0.252 3.713 3.960 0.008 0.000 0.218 139 G HA3 -0.252 3.713 3.960 0.008 0.000 0.218 139 G C 1.275 176.149 174.900 -0.044 0.000 1.140 139 G CA 0.289 45.357 45.100 -0.054 0.000 0.775 139 G HN 0.431 nan 8.290 nan 0.000 0.545 140 N N 0.517 119.190 118.700 -0.045 0.000 2.106 140 N HA -0.102 4.643 4.740 0.008 0.000 0.188 140 N C 2.372 177.855 175.510 -0.046 0.000 1.029 140 N CA 1.243 54.268 53.050 -0.041 0.000 0.848 140 N CB -0.482 37.983 38.487 -0.037 0.000 1.007 140 N HN 0.194 nan 8.380 nan 0.000 0.423 141 V N 1.784 121.664 119.914 -0.058 0.000 2.358 141 V HA -0.145 3.980 4.120 0.008 0.000 0.246 141 V C 2.406 178.466 176.094 -0.057 0.000 1.047 141 V CA 1.332 63.597 62.300 -0.057 0.000 1.035 141 V CB -0.399 31.379 31.823 -0.076 0.000 0.658 141 V HN 0.250 nan 8.190 nan 0.000 0.452 142 R N -0.280 120.168 120.500 -0.088 0.000 2.091 142 R HA -0.195 4.150 4.340 0.008 0.000 0.238 142 R C 2.543 178.835 176.300 -0.013 0.000 1.136 142 R CA 1.864 57.915 56.100 -0.081 0.000 0.959 142 R CB -0.370 29.869 30.300 -0.102 0.000 0.856 142 R HN 0.424 nan 8.270 nan 0.000 0.437 143 R N 0.496 120.997 120.500 0.001 0.000 2.066 143 R HA -0.095 4.250 4.340 0.008 0.000 0.232 143 R C 2.166 178.490 176.300 0.041 0.000 1.131 143 R CA 1.219 57.342 56.100 0.038 0.000 0.955 143 R CB -0.116 30.200 30.300 0.027 0.000 0.851 143 R HN 0.023 nan 8.270 nan 0.000 0.432 144 V N 1.373 121.297 119.914 0.016 0.000 2.295 144 V HA -0.268 3.857 4.120 0.008 0.000 0.246 144 V C 2.356 178.506 176.094 0.092 0.000 1.049 144 V CA 1.784 64.100 62.300 0.028 0.000 1.024 144 V CB -0.419 31.411 31.823 0.012 0.000 0.648 144 V HN 0.345 nan 8.190 nan 0.000 0.447 145 L N 0.006 121.296 121.223 0.111 0.000 2.046 145 L HA -0.145 4.200 4.340 0.008 0.000 0.208 145 L C 2.709 179.654 176.870 0.125 0.000 1.077 145 L CA 1.596 56.532 54.840 0.161 0.000 0.747 145 L CB -0.795 41.307 42.059 0.072 0.000 0.896 145 L HN 0.367 nan 8.230 nan 0.000 0.432 146 A N 0.007 122.868 122.820 0.068 0.000 1.969 146 A HA -0.170 4.155 4.320 0.008 0.000 0.218 146 A C 2.375 179.934 177.584 -0.042 0.000 1.169 146 A CA 1.304 53.373 52.037 0.054 0.000 0.635 146 A CB -0.356 18.714 19.000 0.117 0.000 0.810 146 A HN 0.318 nan 8.150 nan 0.000 0.445 147 R N -1.473 119.033 120.500 0.011 0.000 2.062 147 R HA -0.079 4.266 4.340 0.008 0.000 0.226 147 R C 2.364 178.563 176.300 -0.169 0.000 1.125 147 R CA 1.287 57.356 56.100 -0.051 0.000 0.966 147 R CB -0.869 29.493 30.300 0.103 0.000 0.861 147 R HN 0.612 nan 8.270 nan 0.000 0.433 148 C N 0.058 119.286 119.300 -0.121 0.000 2.413 148 C HA -0.118 4.347 4.460 0.008 0.000 0.276 148 C C 1.732 176.470 174.990 -0.420 0.000 1.248 148 C CA 0.715 59.579 59.018 -0.256 0.000 1.742 148 C CB -0.610 27.006 27.740 -0.206 0.000 2.017 148 C HN 0.470 nan 8.230 nan 0.000 0.481 149 Y N 0.453 120.696 120.300 -0.096 0.000 2.485 149 Y HA 0.477 5.033 4.550 0.010 0.000 0.260 149 Y C 1.331 177.099 175.900 -0.220 0.000 1.173 149 Y CA 0.547 58.576 58.100 -0.118 0.000 1.252 149 Y CB -0.608 37.801 38.460 -0.084 0.000 1.123 149 Y HN 0.339 nan 8.280 nan 0.000 0.524 150 A N 0.041 122.636 122.820 -0.374 0.000 2.519 150 A HA -0.174 4.151 4.320 0.008 0.000 0.297 150 A C -0.315 177.086 177.584 -0.305 0.000 1.472 150 A CA 0.532 52.078 52.037 -0.818 0.000 0.739 150 A CB -2.251 16.477 19.000 -0.454 0.000 1.096 150 A HN 0.094 nan 8.150 nan 0.000 0.414 151 V N 2.681 122.516 119.914 -0.132 0.000 2.322 151 V HA 0.401 4.526 4.120 0.008 0.000 0.258 151 V C 1.176 177.449 176.094 0.298 0.000 1.074 151 V CA 0.246 62.602 62.300 0.093 0.000 0.909 151 V CB 0.428 32.288 31.823 0.060 0.000 1.090 151 V HN 1.105 nan 8.190 nan 0.000 0.486 152 S N 3.642 119.554 115.700 0.353 0.000 2.641 152 S HA 0.834 5.309 4.470 0.008 0.000 0.261 152 S C 0.451 175.153 174.600 0.170 0.000 1.257 152 S CA 0.101 58.466 58.200 0.276 0.000 0.983 152 S CB 1.389 64.707 63.200 0.197 0.000 0.990 152 S HN 2.026 nan 8.310 nan 0.000 0.572 153 G N -1.043 107.843 108.800 0.144 0.000 2.712 153 G HA2 -0.082 3.883 3.960 0.008 0.000 0.686 153 G HA3 -0.082 3.883 3.960 0.008 0.000 0.686 153 G C -0.960 174.070 174.900 0.217 0.000 1.181 153 G CA -0.495 44.699 45.100 0.156 0.000 0.762 153 G HN 1.165 nan 8.290 nan 0.000 0.641 154 W N 4.281 125.598 121.300 0.028 0.000 2.368 154 W HA 0.580 5.244 4.660 0.008 0.000 0.316 154 W C -1.547 174.989 176.519 0.028 0.000 1.375 154 W CA -2.003 55.357 57.345 0.025 0.000 1.261 154 W CB 0.960 30.431 29.460 0.019 0.000 1.298 154 W HN 0.404 nan 8.180 nan 0.000 0.539 155 P HA -0.074 nan 4.420 nan 0.000 0.231 155 P C 1.587 178.460 177.300 -0.712 0.000 1.158 155 P CA 1.604 64.476 63.100 -0.381 0.000 0.763 155 P CB 0.117 31.672 31.700 -0.243 0.000 0.805 156 G N -0.592 107.212 108.800 -1.661 0.000 2.509 156 G HA2 -0.133 3.832 3.960 0.008 0.000 0.218 156 G HA3 -0.133 3.832 3.960 0.008 0.000 0.218 156 G C 0.611 174.996 174.900 -0.860 0.000 1.124 156 G CA 0.339 44.319 45.100 -1.866 0.000 0.776 156 G HN 0.181 nan 8.290 nan 0.000 0.547 157 K N 0.470 120.619 120.400 -0.419 0.000 2.234 157 K HA 0.283 4.608 4.320 0.008 0.000 0.282 157 K C 0.845 177.399 176.600 -0.077 0.000 1.039 157 K CA -0.644 55.593 56.287 -0.082 0.000 0.928 157 K CB 1.877 34.422 32.500 0.075 0.000 1.039 157 K HN -0.015 nan 8.250 nan 0.000 0.470 158 K N 3.078 123.459 120.400 -0.032 0.000 2.074 158 K HA -0.224 4.101 4.320 0.008 0.000 0.209 158 K C 1.459 178.064 176.600 0.009 0.000 1.048 158 K CA 2.080 58.360 56.287 -0.011 0.000 0.926 158 K CB 0.135 32.639 32.500 0.006 0.000 0.713 158 K HN 0.729 nan 8.250 nan 0.000 0.444 159 E N -0.314 119.896 120.200 0.016 0.000 2.153 159 E HA -0.145 4.210 4.350 0.008 0.000 0.194 159 E C 1.758 178.371 176.600 0.022 0.000 0.988 159 E CA 1.425 57.839 56.400 0.023 0.000 0.811 159 E CB -0.236 29.480 29.700 0.027 0.000 0.746 159 E HN 0.130 nan 8.360 nan 0.000 0.466 160 V N 1.707 121.628 119.914 0.011 0.000 2.407 160 V HA -0.213 3.912 4.120 0.008 0.000 0.245 160 V C 2.480 178.566 176.094 -0.013 0.000 1.041 160 V CA 1.994 64.296 62.300 0.004 0.000 1.040 160 V CB -0.543 31.282 31.823 0.002 0.000 0.671 160 V HN 0.319 nan 8.190 nan 0.000 0.455 161 E N 0.702 120.886 120.200 -0.028 0.000 2.085 161 E HA -0.280 4.075 4.350 0.008 0.000 0.194 161 E C 2.016 178.686 176.600 0.118 0.000 0.994 161 E CA 1.991 58.392 56.400 0.002 0.000 0.801 161 E CB -0.196 29.523 29.700 0.032 0.000 0.743 161 E HN 0.733 nan 8.360 nan 0.000 0.453 162 N N 0.005 118.777 118.700 0.121 0.000 2.166 162 N HA -0.183 4.562 4.740 0.008 0.000 0.186 162 N C 1.913 177.491 175.510 0.113 0.000 1.019 162 N CA 1.029 54.168 53.050 0.148 0.000 0.856 162 N CB -0.066 38.466 38.487 0.075 0.000 0.993 162 N HN 0.071 nan 8.380 nan 0.000 0.426 163 K N 1.427 121.858 120.400 0.052 0.000 2.057 163 K HA -0.081 4.244 4.320 0.008 0.000 0.206 163 K C 1.898 178.495 176.600 -0.005 0.000 1.050 163 K CA 0.856 57.152 56.287 0.015 0.000 0.935 163 K CB -0.019 32.482 32.500 0.003 0.000 0.715 163 K HN 0.108 nan 8.250 nan 0.000 0.439 164 L N -0.621 120.588 121.223 -0.025 0.000 2.046 164 L HA -0.157 4.188 4.340 0.008 0.000 0.208 164 L C 2.230 179.044 176.870 -0.092 0.000 1.077 164 L CA 1.327 56.109 54.840 -0.097 0.000 0.747 164 L CB -0.421 41.538 42.059 -0.168 0.000 0.896 164 L HN 0.350 nan 8.230 nan 0.000 0.432 165 W N -0.597 120.680 121.300 -0.038 0.000 2.358 165 W HA -0.213 4.452 4.660 0.009 0.000 0.303 165 W C 3.107 179.594 176.519 -0.053 0.000 1.208 165 W CA 1.369 58.695 57.345 -0.032 0.000 1.274 165 W CB -0.303 29.142 29.460 -0.025 0.000 1.138 165 W HN 0.067 nan 8.180 nan 0.000 0.515 166 S N 0.397 116.198 115.700 0.168 0.000 2.368 166 S HA -0.186 4.289 4.470 0.008 0.000 0.225 166 S C 1.823 176.400 174.600 -0.038 0.000 1.030 166 S CA 1.408 59.636 58.200 0.048 0.000 0.999 166 S CB -0.460 62.743 63.200 0.006 0.000 0.844 166 S HN 0.217 nan 8.310 nan 0.000 0.459 167 L N 0.843 122.008 121.223 -0.097 0.000 2.046 167 L HA -0.081 4.264 4.340 0.008 0.000 0.208 167 L C 2.926 179.685 176.870 -0.185 0.000 1.077 167 L CA 1.531 56.235 54.840 -0.227 0.000 0.747 167 L CB -0.750 41.135 42.059 -0.291 0.000 0.896 167 L HN 0.366 nan 8.230 nan 0.000 0.432 168 S N -0.453 115.200 115.700 -0.079 0.000 2.359 168 S HA -0.275 4.200 4.470 0.008 0.000 0.224 168 S C 1.970 176.585 174.600 0.025 0.000 1.035 168 S CA 1.813 60.006 58.200 -0.012 0.000 1.018 168 S CB -0.159 63.050 63.200 0.016 0.000 0.876 168 S HN 0.448 nan 8.310 nan 0.000 0.448 169 E N 0.201 120.441 120.200 0.067 0.000 2.058 169 E HA -0.240 4.115 4.350 0.008 0.000 0.194 169 E C 2.239 178.801 176.600 -0.064 0.000 0.997 169 E CA 1.508 57.928 56.400 0.033 0.000 0.801 169 E CB -0.196 29.531 29.700 0.045 0.000 0.746 169 E HN 0.640 nan 8.360 nan 0.000 0.450 170 Q N -0.290 119.447 119.800 -0.106 0.000 2.124 170 Q HA -0.146 4.199 4.340 0.008 0.000 0.202 170 Q C 2.354 178.240 176.000 -0.191 0.000 0.977 170 Q CA 1.874 57.586 55.803 -0.151 0.000 0.850 170 Q CB 0.076 28.701 28.738 -0.188 0.000 0.901 170 Q HN 0.411 nan 8.270 nan 0.000 0.429 171 V N -3.191 116.578 119.914 -0.241 0.000 3.354 171 V HA 0.088 4.213 4.120 0.008 0.000 0.258 171 V C 0.842 176.677 176.094 -0.433 0.000 1.159 171 V CA 0.157 62.280 62.300 -0.295 0.000 1.125 171 V CB 0.110 31.618 31.823 -0.526 0.000 0.774 171 V HN -0.021 nan 8.190 nan 0.000 0.464 172 T N 5.413 119.746 114.554 -0.368 0.000 2.779 172 T HA 0.391 4.746 4.350 0.008 0.000 0.296 172 T C -2.025 172.417 174.700 -0.430 0.000 0.938 172 T CA -0.339 61.430 62.100 -0.551 0.000 1.119 172 T CB 1.106 69.922 68.868 -0.086 0.000 0.891 172 T HN 0.518 nan 8.240 nan 0.000 0.526 173 P HA 0.420 nan 4.420 nan 0.000 0.278 173 P C 0.341 177.507 177.300 -0.224 0.000 1.266 173 P CA -0.599 62.322 63.100 -0.299 0.000 0.807 173 P CB 1.102 32.646 31.700 -0.260 0.000 1.094 174 A N 1.206 123.852 122.820 -0.290 0.000 1.861 174 A HA 0.074 4.399 4.320 0.008 0.000 0.212 174 A C 0.961 178.428 177.584 -0.194 0.000 1.199 174 A CA 0.861 52.618 52.037 -0.466 0.000 0.613 174 A CB -0.995 17.421 19.000 -0.974 0.000 0.846 174 A HN 0.396 nan 8.150 nan 0.000 0.446 175 V N 0.740 120.568 119.914 -0.144 0.000 2.485 175 V HA 0.423 4.548 4.120 0.008 0.000 0.287 175 V C 1.495 177.592 176.094 0.005 0.000 1.022 175 V CA 1.081 63.359 62.300 -0.036 0.000 1.067 175 V CB -0.162 31.641 31.823 -0.034 0.000 0.967 175 V HN 1.235 nan 8.190 nan 0.000 0.479 176 G N 3.687 112.519 108.800 0.052 0.000 2.143 176 G HA2 -0.243 3.722 3.960 0.008 0.000 0.248 176 G HA3 -0.243 3.722 3.960 0.008 0.000 0.248 176 G C 0.723 175.687 174.900 0.107 0.000 0.991 176 G CA 0.445 45.594 45.100 0.082 0.000 0.689 176 G HN 0.881 nan 8.290 nan 0.000 0.522 177 V N 0.045 120.022 119.914 0.106 0.000 2.392 177 V HA -0.178 3.947 4.120 0.008 0.000 0.249 177 V C 2.593 178.786 176.094 0.165 0.000 1.059 177 V CA 3.344 65.734 62.300 0.151 0.000 1.051 177 V CB -0.186 31.738 31.823 0.168 0.000 0.658 177 V HN 0.648 nan 8.190 nan 0.000 0.455 178 E N -0.127 120.146 120.200 0.122 0.000 2.058 178 E HA -0.227 4.128 4.350 0.008 0.000 0.194 178 E C 2.418 179.018 176.600 0.000 0.000 0.997 178 E CA 1.795 58.247 56.400 0.086 0.000 0.801 178 E CB -0.309 29.442 29.700 0.086 0.000 0.746 178 E HN 0.551 nan 8.360 nan 0.000 0.450 179 R N -0.509 119.967 120.500 -0.040 0.000 2.081 179 R HA -0.101 4.244 4.340 0.008 0.000 0.235 179 R C 2.274 178.343 176.300 -0.385 0.000 1.131 179 R CA 1.304 57.205 56.100 -0.332 0.000 0.960 179 R CB -0.418 29.833 30.300 -0.082 0.000 0.856 179 R HN 0.183 nan 8.270 nan 0.000 0.436 180 F N 2.138 121.991 119.950 -0.161 0.000 2.102 180 F HA -0.189 4.341 4.527 0.005 0.000 0.298 180 F C 1.837 177.616 175.800 -0.035 0.000 1.105 180 F CA 1.529 59.497 58.000 -0.053 0.000 1.239 180 F CB -0.136 38.889 39.000 0.040 0.000 0.991 180 F HN -0.052 nan 8.300 nan 0.000 0.474 181 N N 0.248 119.019 118.700 0.118 0.000 2.188 181 N HA -0.180 4.565 4.740 0.008 0.000 0.184 181 N C 1.788 177.267 175.510 -0.052 0.000 1.018 181 N CA 1.225 54.312 53.050 0.062 0.000 0.858 181 N CB -0.618 37.968 38.487 0.166 0.000 0.989 181 N HN 0.357 nan 8.380 nan 0.000 0.426 182 Q N 0.917 120.663 119.800 -0.089 0.000 2.084 182 Q HA 0.061 4.406 4.340 0.008 0.000 0.202 182 Q C 1.819 177.791 176.000 -0.047 0.000 0.978 182 Q CA 1.787 57.556 55.803 -0.056 0.000 0.844 182 Q CB -0.521 28.189 28.738 -0.048 0.000 0.898 182 Q HN 0.332 nan 8.270 nan 0.000 0.426 183 A N 0.050 122.749 122.820 -0.202 0.000 1.908 183 A HA -0.189 4.136 4.320 0.008 0.000 0.218 183 A C 2.021 179.583 177.584 -0.037 0.000 1.181 183 A CA 1.827 53.919 52.037 0.093 0.000 0.627 183 A CB -0.556 18.479 19.000 0.057 0.000 0.818 183 A HN 0.442 nan 8.150 nan 0.000 0.445 184 M N -1.023 118.424 119.600 -0.256 0.000 2.159 184 M HA -0.101 4.384 4.480 0.008 0.000 0.263 184 M C 2.298 178.537 176.300 -0.102 0.000 1.063 184 M CA 1.464 56.624 55.300 -0.234 0.000 1.110 184 M CB -1.130 31.295 32.600 -0.290 0.000 1.374 184 M HN 0.477 nan 8.290 nan 0.000 0.411 185 M N -0.219 119.353 119.600 -0.045 0.000 2.117 185 M HA -0.214 4.271 4.480 0.008 0.000 0.262 185 M C 1.548 177.868 176.300 0.033 0.000 1.065 185 M CA 1.409 56.708 55.300 -0.001 0.000 1.114 185 M CB -0.690 31.926 32.600 0.026 0.000 1.361 185 M HN 0.146 nan 8.290 nan 0.000 0.408 186 D N 0.837 121.298 120.400 0.102 0.000 2.104 186 D HA -0.133 4.512 4.640 0.008 0.000 0.194 186 D C 2.063 178.409 176.300 0.076 0.000 0.994 186 D CA 1.266 55.373 54.000 0.178 0.000 0.830 186 D CB -0.403 40.645 40.800 0.413 0.000 0.959 186 D HN 0.316 nan 8.370 nan 0.000 0.452 187 L N 0.323 121.500 121.223 -0.076 0.000 2.017 187 L HA -0.092 4.253 4.340 0.008 0.000 0.208 187 L C 2.578 179.357 176.870 -0.151 0.000 1.073 187 L CA 1.545 56.231 54.840 -0.257 0.000 0.745 187 L CB -0.776 41.041 42.059 -0.404 0.000 0.894 187 L HN 0.111 nan 8.230 nan 0.000 0.432 188 G N -0.833 107.906 108.800 -0.102 0.000 2.422 188 G HA2 -0.169 3.796 3.960 0.008 0.000 0.218 188 G HA3 -0.169 3.796 3.960 0.008 0.000 0.218 188 G C 1.705 176.573 174.900 -0.053 0.000 1.140 188 G CA 0.755 45.811 45.100 -0.074 0.000 0.775 188 G HN 0.473 nan 8.290 nan 0.000 0.545 189 A N 0.137 122.941 122.820 -0.027 0.000 1.930 189 A HA 0.298 4.623 4.320 0.008 0.000 0.215 189 A C 2.289 179.865 177.584 -0.014 0.000 1.176 189 A CA 1.413 53.444 52.037 -0.010 0.000 0.632 189 A CB -0.094 18.919 19.000 0.021 0.000 0.819 189 A HN 0.380 nan 8.150 nan 0.000 0.445 190 M N -2.257 117.337 119.600 -0.010 0.000 2.338 190 M HA 0.369 4.854 4.480 0.008 0.000 0.276 190 M C 1.310 177.583 176.300 -0.045 0.000 1.057 190 M CA 0.452 55.750 55.300 -0.004 0.000 1.079 190 M CB 0.569 33.203 32.600 0.057 0.000 1.547 190 M HN 0.299 nan 8.290 nan 0.000 0.549 191 I N -1.392 119.123 120.570 -0.091 0.000 3.650 191 I HA 0.036 4.211 4.170 0.008 0.000 0.261 191 I C 0.816 176.829 176.117 -0.172 0.000 1.154 191 I CA 0.151 61.366 61.300 -0.142 0.000 1.418 191 I CB 0.923 38.802 38.000 -0.203 0.000 1.539 191 I HN 0.121 nan 8.210 nan 0.000 0.449 192 C N 3.882 123.079 119.300 -0.173 0.000 2.861 192 C HA 0.316 4.781 4.460 0.008 0.000 0.542 192 C C 1.251 176.158 174.990 -0.138 0.000 1.074 192 C CA -0.560 58.360 59.018 -0.164 0.000 1.232 192 C CB -2.230 25.425 27.740 -0.141 0.000 1.433 192 C HN 0.382 nan 8.230 nan 0.000 0.606 193 T N 0.683 115.135 114.554 -0.171 0.000 2.849 193 T HA 0.306 4.661 4.350 0.008 0.000 0.284 193 T C 1.361 175.972 174.700 -0.148 0.000 1.004 193 T CA -0.594 61.423 62.100 -0.139 0.000 1.021 193 T CB 0.839 69.622 68.868 -0.142 0.000 1.013 193 T HN 0.663 nan 8.240 nan 0.000 0.527 194 R N 0.400 120.855 120.500 -0.075 0.000 2.083 194 R HA -0.007 4.338 4.340 0.008 0.000 0.237 194 R C 1.274 177.543 176.300 -0.052 0.000 1.137 194 R CA 1.145 57.239 56.100 -0.011 0.000 0.951 194 R CB -0.469 29.850 30.300 0.032 0.000 0.851 194 R HN 0.565 nan 8.270 nan 0.000 0.434 195 S N 0.101 115.722 115.700 -0.132 0.000 2.475 195 S HA 0.234 4.709 4.470 0.008 0.000 0.298 195 S C -0.866 173.432 174.600 -0.504 0.000 1.119 195 S CA -0.707 57.360 58.200 -0.223 0.000 1.085 195 S CB 0.694 63.881 63.200 -0.021 0.000 1.028 195 S HN 0.255 nan 8.310 nan 0.000 0.489 196 K N 2.034 121.865 120.400 -0.948 0.000 3.689 196 K HA -0.112 4.213 4.320 0.008 0.000 0.276 196 K C -2.489 173.742 176.600 -0.615 0.000 0.932 196 K CA 0.262 56.116 56.287 -0.722 0.000 0.758 196 K CB -1.767 30.583 32.500 -0.249 0.000 1.500 196 K HN 0.471 nan 8.250 nan 0.000 0.448 197 P HA -0.042 nan 4.420 nan 0.000 0.269 197 P C -0.519 176.588 177.300 -0.321 0.000 1.215 197 P CA 0.076 62.889 63.100 -0.479 0.000 0.780 197 P CB 0.593 32.015 31.700 -0.464 0.000 0.898 198 K N 1.455 121.720 120.400 -0.226 0.000 2.751 198 K HA 0.144 4.469 4.320 0.008 0.000 0.252 198 K C 0.824 177.331 176.600 -0.156 0.000 1.277 198 K CA -0.332 55.857 56.287 -0.164 0.000 1.226 198 K CB -0.862 31.559 32.500 -0.132 0.000 1.658 198 K HN 0.413 nan 8.250 nan 0.000 0.303 199 C N 0.475 119.687 119.300 -0.146 0.000 2.411 199 C HA -0.161 4.304 4.460 0.008 0.000 0.279 199 C C 2.709 177.631 174.990 -0.114 0.000 1.288 199 C CA 1.456 60.398 59.018 -0.127 0.000 1.764 199 C CB -0.921 26.769 27.740 -0.083 0.000 1.974 199 C HN 0.733 nan 8.230 nan 0.000 0.498 200 S N 0.708 116.353 115.700 -0.093 0.000 2.442 200 S HA -0.020 4.455 4.470 0.008 0.000 0.236 200 S C 1.351 175.893 174.600 -0.096 0.000 1.007 200 S CA 1.149 59.303 58.200 -0.078 0.000 0.965 200 S CB -0.539 62.627 63.200 -0.057 0.000 0.773 200 S HN 0.683 nan 8.310 nan 0.000 0.504 201 L N 0.514 121.664 121.223 -0.122 0.000 2.607 201 L HA 0.321 4.666 4.340 0.008 0.000 0.228 201 L C 0.795 177.539 176.870 -0.209 0.000 1.123 201 L CA -0.433 54.322 54.840 -0.142 0.000 0.890 201 L CB 0.324 42.311 42.059 -0.120 0.000 1.103 201 L HN 0.421 nan 8.230 nan 0.000 0.468 202 C N 1.532 120.690 119.300 -0.238 0.000 2.330 202 C HA 0.376 4.841 4.460 0.008 0.000 0.344 202 C C -0.885 173.907 174.990 -0.330 0.000 1.273 202 C CA -1.583 57.219 59.018 -0.360 0.000 1.879 202 C CB 0.913 28.471 27.740 -0.303 0.000 2.376 202 C HN 0.113 nan 8.230 nan 0.000 0.534 203 P HA 0.002 nan 4.420 nan 0.000 0.242 203 P C 0.700 177.848 177.300 -0.252 0.000 1.197 203 P CA 1.053 64.002 63.100 -0.251 0.000 0.765 203 P CB 0.042 31.618 31.700 -0.206 0.000 0.936 204 L N 0.004 121.036 121.223 -0.318 0.000 2.607 204 L HA 0.108 4.452 4.340 0.008 0.000 0.228 204 L C 2.660 179.413 176.870 -0.195 0.000 1.123 204 L CA 0.087 54.748 54.840 -0.299 0.000 0.890 204 L CB -0.700 41.127 42.059 -0.386 0.000 1.103 204 L HN -0.006 nan 8.230 nan 0.000 0.468 205 Q N 0.990 120.692 119.800 -0.163 0.000 2.291 205 Q HA -0.200 4.145 4.340 0.008 0.000 0.206 205 Q C 1.351 177.302 176.000 -0.082 0.000 0.976 205 Q CA 1.778 57.513 55.803 -0.113 0.000 0.875 205 Q CB -0.470 28.207 28.738 -0.101 0.000 0.927 205 Q HN 0.571 nan 8.270 nan 0.000 0.450 206 N N 0.564 119.219 118.700 -0.076 0.000 2.494 206 N HA -0.016 4.729 4.740 0.008 0.000 0.182 206 N C 1.248 176.728 175.510 -0.050 0.000 1.076 206 N CA 1.236 54.256 53.050 -0.050 0.000 0.908 206 N CB -0.076 38.390 38.487 -0.035 0.000 0.967 206 N HN 0.348 nan 8.380 nan 0.000 0.449 207 G N -1.189 107.567 108.800 -0.074 0.000 3.342 207 G HA2 0.054 4.019 3.960 0.008 0.000 0.252 207 G HA3 0.054 4.019 3.960 0.008 0.000 0.252 207 G C -0.342 174.488 174.900 -0.116 0.000 1.011 207 G CA -0.179 44.876 45.100 -0.074 0.000 0.869 207 G HN 0.399 nan 8.290 nan 0.000 0.514 208 C N 1.710 120.934 119.300 -0.126 0.000 2.627 208 C HA 0.412 4.877 4.460 0.008 0.000 0.404 208 C C 2.135 177.066 174.990 -0.099 0.000 1.340 208 C CA -0.499 58.432 59.018 -0.145 0.000 1.758 208 C CB -1.026 26.641 27.740 -0.122 0.000 2.501 208 C HN 0.439 nan 8.230 nan 0.000 0.588 209 I N 5.008 125.503 120.570 -0.126 0.000 2.252 209 I HA -0.103 4.072 4.170 0.008 0.000 0.245 209 I C 2.582 178.688 176.117 -0.018 0.000 1.102 209 I CA 1.701 62.956 61.300 -0.074 0.000 1.385 209 I CB -0.472 37.464 38.000 -0.107 0.000 1.064 209 I HN 0.870 nan 8.210 nan 0.000 0.414 210 A N 0.840 123.652 122.820 -0.014 0.000 1.933 210 A HA -0.159 4.166 4.320 0.008 0.000 0.218 210 A C 2.541 180.208 177.584 0.139 0.000 1.175 210 A CA 1.864 53.987 52.037 0.144 0.000 0.628 210 A CB -0.773 18.370 19.000 0.239 0.000 0.814 210 A HN 0.430 nan 8.150 nan 0.000 0.444 211 A N -0.196 122.668 122.820 0.074 0.000 1.930 211 A HA 0.201 4.526 4.320 0.008 0.000 0.217 211 A C 2.466 180.082 177.584 0.053 0.000 1.175 211 A CA 1.882 53.959 52.037 0.067 0.000 0.627 211 A CB -0.931 18.073 19.000 0.007 0.000 0.815 211 A HN 1.060 nan 8.150 nan 0.000 0.443 212 A N -0.127 122.710 122.820 0.029 0.000 1.972 212 A HA -0.131 4.194 4.320 0.008 0.000 0.219 212 A C 1.651 179.257 177.584 0.036 0.000 1.169 212 A CA 1.544 53.594 52.037 0.022 0.000 0.635 212 A CB -0.350 18.655 19.000 0.008 0.000 0.810 212 A HN 0.577 nan 8.150 nan 0.000 0.446 213 N N -0.383 118.349 118.700 0.054 0.000 2.187 213 N HA 0.006 4.751 4.740 0.008 0.000 0.212 213 N C -0.591 174.946 175.510 0.045 0.000 1.152 213 N CA 0.017 53.096 53.050 0.049 0.000 0.872 213 N CB 0.248 38.771 38.487 0.060 0.000 1.025 213 N HN 0.313 nan 8.380 nan 0.000 0.514 214 N N 1.028 119.774 118.700 0.077 0.000 2.716 214 N HA -0.139 4.606 4.740 0.008 0.000 0.250 214 N C -0.079 175.413 175.510 -0.029 0.000 1.033 214 N CA 1.019 54.128 53.050 0.097 0.000 0.727 214 N CB -1.455 37.075 38.487 0.072 0.000 0.950 214 N HN 0.377 nan 8.380 nan 0.000 0.541 215 S N -1.917 113.791 115.700 0.015 0.000 2.651 215 S HA 0.116 4.591 4.470 0.008 0.000 0.246 215 S C 1.528 176.096 174.600 -0.053 0.000 1.039 215 S CA -0.720 57.424 58.200 -0.094 0.000 1.013 215 S CB -0.565 62.662 63.200 0.044 0.000 0.861 215 S HN 0.505 nan 8.310 nan 0.000 0.485 216 W N 0.967 122.332 121.300 0.108 0.000 2.364 216 W HA -0.024 4.639 4.660 0.005 0.000 0.281 216 W C 1.319 177.871 176.519 0.055 0.000 1.219 216 W CA 0.701 58.125 57.345 0.131 0.000 1.220 216 W CB -1.092 28.407 29.460 0.065 0.000 1.127 216 W HN 0.475 nan 8.180 nan 0.000 0.556 217 A N 1.407 123.825 122.820 -0.670 0.000 2.168 217 A HA 0.045 4.370 4.320 0.008 0.000 0.215 217 A C 2.129 179.536 177.584 -0.295 0.000 1.152 217 A CA 0.857 52.588 52.037 -0.511 0.000 0.716 217 A CB -0.767 17.684 19.000 -0.916 0.000 0.794 217 A HN 0.389 nan 8.150 nan 0.000 0.465 218 L N -1.801 119.162 121.223 -0.433 0.000 2.509 218 L HA 0.097 4.442 4.340 0.008 0.000 0.222 218 L C -0.354 176.162 176.870 -0.591 0.000 1.123 218 L CA 0.218 54.678 54.840 -0.633 0.000 0.856 218 L CB -0.155 41.240 42.059 -1.107 0.000 0.985 218 L HN 0.410 nan 8.230 nan 0.000 0.456 219 Y N -0.949 119.386 120.300 0.059 0.000 2.391 219 Y HA 0.468 5.025 4.550 0.011 0.000 0.341 219 Y C -2.333 173.627 175.900 0.101 0.000 0.965 219 Y CA -3.526 54.622 58.100 0.080 0.000 1.067 219 Y CB 0.662 39.170 38.460 0.080 0.000 1.199 219 Y HN -0.211 nan 8.280 nan 0.000 0.450 220 P HA 0.180 nan 4.420 nan 0.000 0.275 220 P C 0.339 177.735 177.300 0.160 0.000 1.266 220 P CA -0.342 62.881 63.100 0.205 0.000 0.793 220 P CB 0.703 32.488 31.700 0.141 0.000 1.074 221 G N 0.232 109.132 108.800 0.167 0.000 2.569 221 G HA2 0.242 4.207 3.960 0.008 0.000 0.249 221 G HA3 0.242 4.207 3.960 0.008 0.000 0.249 221 G C -0.443 174.580 174.900 0.205 0.000 1.216 221 G CA -0.457 44.725 45.100 0.137 0.000 0.845 221 G HN 0.329 nan 8.290 nan 0.000 0.568 222 K N -0.021 120.438 120.400 0.098 0.000 2.109 222 K HA 0.273 4.598 4.320 0.008 0.000 0.243 222 K C 0.389 176.862 176.600 -0.211 0.000 1.006 222 K CA -0.738 55.570 56.287 0.036 0.000 0.917 222 K CB 1.264 33.746 32.500 -0.030 0.000 1.081 222 K HN 0.464 nan 8.250 nan 0.000 0.468 223 K N 2.367 122.390 120.400 -0.629 0.000 2.401 223 K HA 0.117 4.442 4.320 0.008 0.000 0.278 223 K C -2.114 174.134 176.600 -0.587 0.000 1.018 223 K CA -1.085 54.431 56.287 -1.284 0.000 0.981 223 K CB 0.310 31.843 32.500 -1.611 0.000 0.933 223 K HN 0.279 nan 8.250 nan 0.000 0.477 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 62.958 63.100 -0.237 0.000 0.800 224 P CB 0.000 31.612 31.700 -0.147 0.000 0.726