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 1gok_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAQSVDQLIK ARGKVYFGVA TDQNRLTTGK NAAIIQADFG QVTPENSMKW DATA SEQUENCE DATEPSQGNF NFAGADYLVN WAQQNGKLIR GHTLVWHSQL PSWVSSITDK DATA SEQUENCE NTLTNVMKNH ITTLMTRYKG KIRAWDVVNE AFNEDGSLRQ TVFLNVIGED DATA SEQUENCE YIPIAFQTAR AADPNAKLYI NDYNLDSASY PKTQAIVNRV KQWRAAGVPI DATA SEQUENCE DGIGSQTHLS AGQGAGVLQA LPLLASAGTP EVAITELDVA GASPTDYVNV DATA SEQUENCE VNAcLNVQSc VGITVWGVAD PDSWRASTTP LLFDGNFNPK PAYNAIVQDL DATA SEQUENCE QQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.891 19.000 -0.181 0.000 0.831 3 A N 0.596 123.428 122.820 0.019 0.000 1.908 3 A HA 0.056 4.404 4.320 0.047 0.000 0.218 3 A C 0.982 178.583 177.584 0.027 0.000 1.181 3 A CA 1.437 53.484 52.037 0.018 0.000 0.627 3 A CB -0.261 18.747 19.000 0.014 0.000 0.818 3 A HN 0.723 nan 8.150 nan 0.000 0.445 4 Q N 0.488 120.322 119.800 0.056 0.000 2.274 4 Q HA 0.344 4.713 4.340 0.047 0.000 0.256 4 Q C -0.596 175.446 176.000 0.071 0.000 0.927 4 Q CA -0.003 55.828 55.803 0.047 0.000 0.939 4 Q CB 1.309 30.068 28.738 0.035 0.000 1.201 4 Q HN 0.300 nan 8.270 nan 0.000 0.426 5 S N 1.946 117.646 115.700 0.000 0.000 2.430 5 S HA 0.177 4.675 4.470 0.047 0.000 0.289 5 S C 1.287 175.807 174.600 -0.134 0.000 1.143 5 S CA -0.639 57.530 58.200 -0.051 0.000 1.067 5 S CB 0.399 63.571 63.200 -0.047 0.000 0.964 5 S HN 0.449 nan 8.310 nan 0.000 0.485 6 V N 2.804 122.541 119.914 -0.295 0.000 2.594 6 V HA -0.050 4.099 4.120 0.047 0.000 0.253 6 V C 1.845 177.853 176.094 -0.142 0.000 1.069 6 V CA 2.136 64.191 62.300 -0.410 0.000 1.082 6 V CB -1.110 30.135 31.823 -0.963 0.000 0.680 6 V HN 0.857 nan 8.190 nan 0.000 0.469 7 D N 0.243 120.599 120.400 -0.073 0.000 2.097 7 D HA -0.237 4.432 4.640 0.047 0.000 0.197 7 D C 2.278 178.629 176.300 0.086 0.000 0.984 7 D CA 1.751 55.831 54.000 0.134 0.000 0.826 7 D CB -0.218 40.684 40.800 0.170 0.000 0.973 7 D HN 0.614 nan 8.370 nan 0.000 0.460 8 Q N -0.351 119.465 119.800 0.027 0.000 2.084 8 Q HA -0.137 4.231 4.340 0.047 0.000 0.202 8 Q C 2.252 178.263 176.000 0.018 0.000 0.978 8 Q CA 1.192 57.008 55.803 0.023 0.000 0.844 8 Q CB -0.101 28.639 28.738 0.003 0.000 0.898 8 Q HN 0.387 nan 8.270 nan 0.000 0.426 9 L N 0.146 121.368 121.223 -0.002 0.000 2.093 9 L HA -0.140 4.229 4.340 0.047 0.000 0.208 9 L C 2.450 179.335 176.870 0.025 0.000 1.085 9 L CA 0.766 55.604 54.840 -0.004 0.000 0.755 9 L CB -0.258 41.776 42.059 -0.042 0.000 0.904 9 L HN 0.354 nan 8.230 nan 0.000 0.435 10 I N -0.341 120.268 120.570 0.065 0.000 2.546 10 I HA -0.246 3.952 4.170 0.047 0.000 0.255 10 I C 2.385 178.532 176.117 0.050 0.000 1.163 10 I CA 1.106 62.456 61.300 0.083 0.000 1.457 10 I CB 0.080 38.183 38.000 0.172 0.000 1.092 10 I HN 0.207 nan 8.210 nan 0.000 0.434 11 K N 0.633 121.067 120.400 0.058 0.000 2.097 11 K HA -0.102 4.246 4.320 0.047 0.000 0.205 11 K C 2.025 178.642 176.600 0.028 0.000 1.050 11 K CA 1.336 57.650 56.287 0.046 0.000 0.938 11 K CB -0.178 32.356 32.500 0.057 0.000 0.718 11 K HN 0.349 nan 8.250 nan 0.000 0.442 12 A N 1.035 123.869 122.820 0.023 0.000 2.121 12 A HA -0.087 4.261 4.320 0.047 0.000 0.218 12 A C 1.662 179.252 177.584 0.010 0.000 1.154 12 A CA 1.052 53.097 52.037 0.014 0.000 0.679 12 A CB -0.075 18.930 19.000 0.009 0.000 0.795 12 A HN 0.084 nan 8.150 nan 0.000 0.458 13 R N -1.359 119.148 120.500 0.012 0.000 2.317 13 R HA 0.162 4.530 4.340 0.047 0.000 0.208 13 R C 1.213 177.514 176.300 0.003 0.000 0.914 13 R CA 0.727 56.831 56.100 0.007 0.000 1.060 13 R CB -0.279 30.026 30.300 0.008 0.000 1.015 13 R HN 0.793 nan 8.270 nan 0.000 0.498 14 G N 0.983 109.786 108.800 0.005 0.000 2.163 14 G HA2 -0.206 3.782 3.960 0.047 0.000 0.213 14 G HA3 -0.206 3.782 3.960 0.047 0.000 0.213 14 G C 0.092 174.989 174.900 -0.005 0.000 0.991 14 G CA -0.244 44.857 45.100 0.002 0.000 0.653 14 G HN 0.086 nan 8.290 nan 0.000 0.518 15 K N -0.058 120.334 120.400 -0.013 0.000 2.148 15 K HA 0.702 5.050 4.320 0.047 0.000 0.239 15 K C 1.603 178.187 176.600 -0.027 0.000 1.018 15 K CA -0.214 56.045 56.287 -0.046 0.000 0.923 15 K CB 1.262 33.709 32.500 -0.088 0.000 1.117 15 K HN 0.059 nan 8.250 nan 0.000 0.477 16 V N -0.237 119.637 119.914 -0.067 0.000 2.500 16 V HA -0.034 4.115 4.120 0.047 0.000 0.243 16 V C 0.120 176.301 176.094 0.145 0.000 1.039 16 V CA 1.155 63.483 62.300 0.046 0.000 1.053 16 V CB -0.573 31.331 31.823 0.135 0.000 0.695 16 V HN 0.782 nan 8.190 nan 0.000 0.463 17 Y N -3.006 117.334 120.300 0.067 0.000 2.677 17 Y HA 0.647 5.227 4.550 0.049 0.000 0.334 17 Y C -1.534 174.456 175.900 0.150 0.000 1.196 17 Y CA -2.570 55.599 58.100 0.115 0.000 1.059 17 Y CB 1.300 39.818 38.460 0.096 0.000 1.315 17 Y HN -0.096 nan 8.280 nan 0.000 0.455 18 F N 1.657 121.819 119.950 0.352 0.000 2.553 18 F HA 0.788 5.344 4.527 0.048 0.000 0.335 18 F C -0.008 176.132 175.800 0.567 0.000 1.148 18 F CA -0.461 57.756 58.000 0.362 0.000 0.963 18 F CB 1.384 40.530 39.000 0.243 0.000 1.217 18 F HN 1.013 nan 8.300 nan 0.000 0.441 19 G N 3.269 112.539 108.800 0.784 0.000 3.211 19 G HA2 0.772 4.760 3.960 0.047 0.000 0.262 19 G HA3 0.772 4.760 3.960 0.047 0.000 0.262 19 G C -1.838 173.112 174.900 0.083 0.000 1.352 19 G CA -0.858 44.509 45.100 0.444 0.000 1.004 19 G HN 0.507 nan 8.290 nan 0.000 0.559 20 V N -0.838 118.966 119.914 -0.183 0.000 3.178 20 V HA 0.702 4.851 4.120 0.047 0.000 0.302 20 V C 0.004 175.909 176.094 -0.315 0.000 1.262 20 V CA -0.708 61.382 62.300 -0.351 0.000 1.030 20 V CB 1.759 33.139 31.823 -0.737 0.000 1.074 20 V HN 1.283 nan 8.190 nan 0.000 0.438 21 A N 1.296 123.856 122.820 -0.434 0.000 2.327 21 A HA 0.870 5.218 4.320 0.047 0.000 0.283 21 A C 0.012 177.292 177.584 -0.507 0.000 1.127 21 A CA 0.205 51.838 52.037 -0.673 0.000 0.810 21 A CB 1.249 19.308 19.000 -1.568 0.000 1.066 21 A HN 1.035 nan 8.150 nan 0.000 0.492 22 T N -0.035 114.277 114.554 -0.405 0.000 2.661 22 T HA 0.594 4.972 4.350 0.047 0.000 0.305 22 T C -2.050 172.514 174.700 -0.228 0.000 1.441 22 T CA -0.374 61.544 62.100 -0.303 0.000 0.999 22 T CB 1.531 70.215 68.868 -0.308 0.000 1.650 22 T HN 0.773 nan 8.240 nan 0.000 0.489 23 D N -0.426 119.854 120.400 -0.200 0.000 2.764 23 D HA 0.207 4.876 4.640 0.047 0.000 0.293 23 D C 0.279 176.467 176.300 -0.188 0.000 1.287 23 D CA -0.479 53.438 54.000 -0.137 0.000 0.768 23 D CB 1.447 42.202 40.800 -0.075 0.000 1.288 23 D HN 0.574 nan 8.370 nan 0.000 0.426 24 Q N 0.488 120.165 119.800 -0.206 0.000 2.096 24 Q HA -0.247 4.122 4.340 0.047 0.000 0.208 24 Q C 1.359 177.144 176.000 -0.358 0.000 0.993 24 Q CA 2.441 57.968 55.803 -0.461 0.000 0.862 24 Q CB -0.028 28.303 28.738 -0.679 0.000 0.915 24 Q HN 0.458 nan 8.270 nan 0.000 0.416 25 N N -0.076 118.488 118.700 -0.227 0.000 2.289 25 N HA -0.195 4.573 4.740 0.047 0.000 0.184 25 N C 1.308 176.732 175.510 -0.143 0.000 1.016 25 N CA 1.304 54.256 53.050 -0.164 0.000 0.872 25 N CB -0.387 38.038 38.487 -0.104 0.000 0.973 25 N HN 0.243 nan 8.380 nan 0.000 0.433 26 R N 0.459 120.865 120.500 -0.157 0.000 2.080 26 R HA 0.221 4.589 4.340 0.047 0.000 0.222 26 R C 2.426 178.609 176.300 -0.195 0.000 1.107 26 R CA 0.268 56.283 56.100 -0.142 0.000 0.980 26 R CB -0.974 29.236 30.300 -0.150 0.000 0.879 26 R HN 0.306 nan 8.270 nan 0.000 0.439 27 L N 1.356 122.414 121.223 -0.275 0.000 2.265 27 L HA -0.100 4.269 4.340 0.047 0.000 0.215 27 L C 1.816 178.569 176.870 -0.195 0.000 1.117 27 L CA 1.655 56.292 54.840 -0.339 0.000 0.782 27 L CB -0.583 41.177 42.059 -0.499 0.000 0.914 27 L HN 0.286 nan 8.230 nan 0.000 0.441 28 T N -4.799 109.656 114.554 -0.164 0.000 3.122 28 T HA 0.109 4.487 4.350 0.047 0.000 0.250 28 T C 0.568 175.216 174.700 -0.086 0.000 1.067 28 T CA 0.117 62.158 62.100 -0.098 0.000 0.966 28 T CB -0.291 68.509 68.868 -0.114 0.000 1.002 28 T HN 0.302 nan 8.240 nan 0.000 0.542 29 T N -2.647 111.845 114.554 -0.102 0.000 2.896 29 T HA 0.686 5.065 4.350 0.047 0.000 0.297 29 T C 0.763 175.386 174.700 -0.127 0.000 1.108 29 T CA -0.124 61.928 62.100 -0.079 0.000 1.004 29 T CB 1.460 70.305 68.868 -0.038 0.000 1.159 29 T HN 0.837 nan 8.240 nan 0.000 0.499 30 G N 1.792 110.515 108.800 -0.128 0.000 2.581 30 G HA2 -0.283 3.705 3.960 0.047 0.000 0.291 30 G HA3 -0.283 3.705 3.960 0.047 0.000 0.291 30 G C 0.282 174.823 174.900 -0.598 0.000 1.277 30 G CA 0.512 45.408 45.100 -0.340 0.000 0.959 30 G HN 0.971 nan 8.290 nan 0.000 0.554 31 K N 1.035 120.676 120.400 -1.265 0.000 2.397 31 K HA 0.143 4.491 4.320 0.047 0.000 0.202 31 K C 1.920 178.166 176.600 -0.591 0.000 1.022 31 K CA 0.019 55.793 56.287 -0.854 0.000 1.141 31 K CB -0.004 31.969 32.500 -0.878 0.000 0.857 31 K HN 0.382 nan 8.250 nan 0.000 0.514 32 N N 1.963 120.368 118.700 -0.490 0.000 2.036 32 N HA -0.228 4.540 4.740 0.047 0.000 0.195 32 N C 1.838 177.232 175.510 -0.194 0.000 1.037 32 N CA 1.794 54.694 53.050 -0.250 0.000 0.855 32 N CB -0.202 38.179 38.487 -0.176 0.000 1.033 32 N HN 0.203 nan 8.380 nan 0.000 0.423 33 A N 1.244 123.958 122.820 -0.176 0.000 1.908 33 A HA -0.040 4.309 4.320 0.047 0.000 0.218 33 A C 2.453 180.096 177.584 0.098 0.000 1.181 33 A CA 2.212 54.227 52.037 -0.036 0.000 0.627 33 A CB -0.889 18.138 19.000 0.045 0.000 0.818 33 A HN 0.378 nan 8.150 nan 0.000 0.445 34 A N -0.199 122.614 122.820 -0.013 0.000 1.902 34 A HA -0.095 4.253 4.320 0.047 0.000 0.217 34 A C 2.143 179.715 177.584 -0.020 0.000 1.181 34 A CA 1.580 53.609 52.037 -0.013 0.000 0.623 34 A CB -0.593 18.359 19.000 -0.079 0.000 0.818 34 A HN 0.511 nan 8.150 nan 0.000 0.443 35 I N -0.433 120.080 120.570 -0.094 0.000 2.252 35 I HA -0.236 3.963 4.170 0.047 0.000 0.245 35 I C 2.265 178.431 176.117 0.081 0.000 1.102 35 I CA 1.243 62.469 61.300 -0.122 0.000 1.385 35 I CB -0.283 37.494 38.000 -0.372 0.000 1.064 35 I HN 0.308 nan 8.210 nan 0.000 0.414 36 I N 0.262 120.930 120.570 0.163 0.000 2.252 36 I HA -0.292 3.907 4.170 0.047 0.000 0.245 36 I C 2.560 178.875 176.117 0.331 0.000 1.102 36 I CA 1.334 62.843 61.300 0.347 0.000 1.385 36 I CB -0.414 37.730 38.000 0.240 0.000 1.064 36 I HN 0.293 nan 8.210 nan 0.000 0.414 37 Q N 0.663 120.632 119.800 0.282 0.000 2.096 37 Q HA -0.198 4.170 4.340 0.047 0.000 0.204 37 Q C 2.424 178.475 176.000 0.084 0.000 0.982 37 Q CA 1.936 57.838 55.803 0.165 0.000 0.850 37 Q CB -0.257 28.548 28.738 0.112 0.000 0.901 37 Q HN 0.595 nan 8.270 nan 0.000 0.422 38 A N 0.776 123.631 122.820 0.059 0.000 1.903 38 A HA -0.111 4.237 4.320 0.047 0.000 0.213 38 A C 1.348 178.920 177.584 -0.021 0.000 1.185 38 A CA 1.317 53.361 52.037 0.012 0.000 0.628 38 A CB 0.119 19.115 19.000 -0.006 0.000 0.830 38 A HN 0.195 nan 8.150 nan 0.000 0.446 39 D N -2.076 118.281 120.400 -0.071 0.000 2.417 39 D HA 0.261 4.929 4.640 0.047 0.000 0.207 39 D C -0.586 175.393 176.300 -0.535 0.000 1.075 39 D CA 0.282 54.104 54.000 -0.295 0.000 0.851 39 D CB 0.368 40.918 40.800 -0.417 0.000 0.976 39 D HN 0.344 nan 8.370 nan 0.000 0.505 40 F N -0.503 119.528 119.950 0.135 0.000 2.579 40 F HA 0.554 5.112 4.527 0.053 0.000 0.324 40 F C 1.341 177.236 175.800 0.157 0.000 1.058 40 F CA -1.016 57.088 58.000 0.174 0.000 0.944 40 F CB 2.237 41.347 39.000 0.184 0.000 1.245 40 F HN -0.223 nan 8.300 nan 0.000 0.477 41 G N 0.114 109.147 108.800 0.389 0.000 3.695 41 G HA2 0.241 4.229 3.960 0.047 0.000 0.277 41 G HA3 0.241 4.229 3.960 0.047 0.000 0.277 41 G C -0.635 174.369 174.900 0.173 0.000 1.001 41 G CA 0.058 45.303 45.100 0.243 0.000 0.837 41 G HN 0.374 nan 8.290 nan 0.000 0.492 42 Q N 0.638 120.539 119.800 0.169 0.000 2.391 42 Q HA 0.500 4.868 4.340 0.047 0.000 0.279 42 Q C -1.859 174.124 176.000 -0.028 0.000 1.028 42 Q CA -0.595 55.185 55.803 -0.038 0.000 0.836 42 Q CB 2.710 31.248 28.738 -0.333 0.000 1.414 42 Q HN 0.370 nan 8.270 nan 0.000 0.397 43 V N -0.509 119.348 119.914 -0.096 0.000 2.876 43 V HA 0.878 5.026 4.120 0.047 0.000 0.312 43 V C -0.742 175.245 176.094 -0.179 0.000 1.085 43 V CA -0.493 61.740 62.300 -0.112 0.000 0.945 43 V CB 2.027 33.827 31.823 -0.040 0.000 1.017 43 V HN 0.726 nan 8.190 nan 0.000 0.428 44 T N 5.031 119.462 114.554 -0.205 0.000 2.848 44 T HA 0.571 4.950 4.350 0.047 0.000 0.285 44 T C -2.970 171.601 174.700 -0.214 0.000 0.995 44 T CA -1.131 60.850 62.100 -0.198 0.000 0.970 44 T CB 2.083 70.863 68.868 -0.146 0.000 0.976 44 T HN 0.790 nan 8.240 nan 0.000 0.441 45 P HA 0.163 nan 4.420 nan 0.000 0.271 45 P C 0.507 177.794 177.300 -0.021 0.000 1.226 45 P CA 0.014 63.074 63.100 -0.067 0.000 0.765 45 P CB 1.262 32.964 31.700 0.004 0.000 0.835 46 E N 3.262 123.398 120.200 -0.108 0.000 2.106 46 E HA -0.159 4.219 4.350 0.047 0.000 0.192 46 E C 0.824 177.606 176.600 0.303 0.000 0.984 46 E CA 1.099 57.466 56.400 -0.056 0.000 0.806 46 E CB 0.250 29.870 29.700 -0.133 0.000 0.750 46 E HN 0.428 nan 8.360 nan 0.000 0.458 47 N N -1.666 117.189 118.700 0.260 0.000 2.066 47 N HA -0.047 4.721 4.740 0.047 0.000 0.232 47 N C 1.341 177.006 175.510 0.258 0.000 1.316 47 N CA 0.747 53.991 53.050 0.323 0.000 0.847 47 N CB 0.463 39.135 38.487 0.308 0.000 1.165 47 N HN 0.029 nan 8.380 nan 0.000 0.471 48 S N 0.335 116.150 115.700 0.191 0.000 2.469 48 S HA 0.029 4.527 4.470 0.047 0.000 0.238 48 S C 1.525 176.271 174.600 0.243 0.000 0.998 48 S CA 0.786 59.100 58.200 0.189 0.000 0.957 48 S CB -0.175 63.110 63.200 0.142 0.000 0.764 48 S HN 0.209 nan 8.310 nan 0.000 0.514 49 M N 0.185 119.943 119.600 0.263 0.000 2.356 49 M HA 0.296 4.805 4.480 0.047 0.000 0.262 49 M C 0.040 176.561 176.300 0.368 0.000 1.097 49 M CA -0.097 55.401 55.300 0.330 0.000 0.991 49 M CB 0.439 33.219 32.600 0.300 0.000 1.450 49 M HN 0.129 nan 8.290 nan 0.000 0.495 50 K N 0.078 120.689 120.400 0.351 0.000 2.180 50 K HA -0.028 4.320 4.320 0.047 0.000 0.251 50 K C 0.669 177.543 176.600 0.456 0.000 1.014 50 K CA -0.437 56.090 56.287 0.401 0.000 0.913 50 K CB 0.937 33.690 32.500 0.422 0.000 1.008 50 K HN 0.180 nan 8.250 nan 0.000 0.490 51 W N 3.090 124.547 121.300 0.262 0.000 2.338 51 W HA -0.208 4.451 4.660 -0.000 0.000 0.304 51 W C 1.359 177.948 176.519 0.116 0.000 1.212 51 W CA 2.341 59.775 57.345 0.148 0.000 1.264 51 W CB -0.420 28.968 29.460 -0.121 0.000 1.142 51 W HN 0.818 nan 8.180 nan 0.000 0.512 52 D N -0.266 120.356 120.400 0.370 0.000 2.178 52 D HA -0.161 4.507 4.640 0.047 0.000 0.201 52 D C 1.951 178.386 176.300 0.224 0.000 0.980 52 D CA 1.860 56.000 54.000 0.233 0.000 0.842 52 D CB -1.121 39.756 40.800 0.128 0.000 0.948 52 D HN 0.093 nan 8.370 nan 0.000 0.472 53 A N 0.395 123.360 122.820 0.241 0.000 1.930 53 A HA -0.014 4.334 4.320 0.047 0.000 0.215 53 A C 2.343 180.030 177.584 0.171 0.000 1.176 53 A CA 2.015 54.167 52.037 0.193 0.000 0.632 53 A CB -0.763 18.360 19.000 0.206 0.000 0.819 53 A HN 0.444 nan 8.150 nan 0.000 0.445 54 T N -3.442 111.245 114.554 0.221 0.000 3.044 54 T HA 0.147 4.525 4.350 0.047 0.000 0.255 54 T C 0.730 175.436 174.700 0.010 0.000 1.073 54 T CA 0.980 63.161 62.100 0.134 0.000 1.125 54 T CB 0.074 69.099 68.868 0.262 0.000 0.908 54 T HN 0.407 nan 8.240 nan 0.000 0.480 55 E N 1.854 122.124 120.200 0.117 0.000 3.626 55 E HA 0.228 4.606 4.350 0.047 0.000 0.245 55 E C -2.097 174.708 176.600 0.342 0.000 1.236 55 E CA -1.923 54.447 56.400 -0.049 0.000 1.072 55 E CB 1.397 31.011 29.700 -0.143 0.000 1.309 55 E HN 0.172 nan 8.360 nan 0.000 0.400 56 P HA -0.066 nan 4.420 nan 0.000 0.220 56 P C 0.098 177.579 177.300 0.303 0.000 1.148 56 P CA 0.608 63.870 63.100 0.270 0.000 0.803 56 P CB 0.450 32.224 31.700 0.122 0.000 0.782 57 S N -0.886 114.818 115.700 0.008 0.000 2.536 57 S HA 0.234 4.733 4.470 0.047 0.000 0.287 57 S C -0.664 173.483 174.600 -0.756 0.000 1.101 57 S CA -0.597 57.346 58.200 -0.428 0.000 0.950 57 S CB 1.983 65.021 63.200 -0.270 0.000 1.056 57 S HN 0.011 nan 8.310 nan 0.000 0.481 58 Q N 0.954 119.837 119.800 -1.528 0.000 2.263 58 Q HA 0.308 4.676 4.340 0.047 0.000 0.289 58 Q C 1.195 176.874 176.000 -0.534 0.000 1.061 58 Q CA 1.414 56.443 55.803 -1.289 0.000 0.927 58 Q CB -0.109 27.839 28.738 -1.318 0.000 1.154 58 Q HN 1.128 nan 8.270 nan 0.000 0.378 59 G N 3.896 112.496 108.800 -0.334 0.000 2.189 59 G HA2 -0.296 3.692 3.960 0.047 0.000 0.267 59 G HA3 -0.296 3.692 3.960 0.047 0.000 0.267 59 G C -0.131 174.749 174.900 -0.034 0.000 0.975 59 G CA 0.348 45.416 45.100 -0.053 0.000 0.644 59 G HN 0.757 nan 8.290 nan 0.000 0.537 60 N N 0.464 119.021 118.700 -0.238 0.000 2.936 60 N HA 0.436 5.204 4.740 0.047 0.000 0.243 60 N C -0.640 174.750 175.510 -0.200 0.000 1.149 60 N CA -0.253 52.722 53.050 -0.125 0.000 0.914 60 N CB 0.309 38.715 38.487 -0.136 0.000 1.179 60 N HN 0.127 nan 8.380 nan 0.000 0.502 61 F N 0.917 120.789 119.950 -0.130 0.000 2.389 61 F HA 0.217 4.762 4.527 0.030 0.000 0.337 61 F C 1.157 176.720 175.800 -0.395 0.000 1.112 61 F CA -0.424 57.374 58.000 -0.337 0.000 1.192 61 F CB 0.651 39.310 39.000 -0.568 0.000 1.185 61 F HN 0.219 nan 8.300 nan 0.000 0.552 62 N N 2.507 121.021 118.700 -0.310 0.000 2.491 62 N HA 0.238 5.007 4.740 0.047 0.000 0.274 62 N C -0.889 174.492 175.510 -0.215 0.000 1.023 62 N CA -0.364 52.587 53.050 -0.166 0.000 0.902 62 N CB 0.491 38.960 38.487 -0.031 0.000 1.267 62 N HN 0.368 nan 8.380 nan 0.000 0.503 63 F N 1.622 121.691 119.950 0.199 0.000 2.661 63 F HA 0.386 4.931 4.527 0.030 0.000 0.306 63 F C 1.893 177.816 175.800 0.205 0.000 1.094 63 F CA -0.248 57.884 58.000 0.221 0.000 1.254 63 F CB -0.072 39.045 39.000 0.195 0.000 1.040 63 F HN 0.583 nan 8.300 nan 0.000 0.562 64 A N 0.801 123.796 122.820 0.292 0.000 1.859 64 A HA -0.158 4.190 4.320 0.047 0.000 0.217 64 A C 2.607 180.339 177.584 0.245 0.000 1.198 64 A CA 2.311 54.490 52.037 0.237 0.000 0.629 64 A CB -1.374 17.722 19.000 0.160 0.000 0.830 64 A HN 0.415 nan 8.150 nan 0.000 0.446 65 G N -1.034 107.889 108.800 0.206 0.000 2.402 65 G HA2 0.046 4.034 3.960 0.047 0.000 0.216 65 G HA3 0.046 4.034 3.960 0.047 0.000 0.216 65 G C 1.754 176.787 174.900 0.222 0.000 1.162 65 G CA 1.516 46.722 45.100 0.177 0.000 0.777 65 G HN 0.866 nan 8.290 nan 0.000 0.539 66 A N 1.108 124.088 122.820 0.268 0.000 1.902 66 A HA -0.049 4.299 4.320 0.047 0.000 0.217 66 A C 2.102 179.798 177.584 0.188 0.000 1.181 66 A CA 2.102 54.276 52.037 0.229 0.000 0.623 66 A CB -0.457 18.780 19.000 0.395 0.000 0.818 66 A HN 0.265 nan 8.150 nan 0.000 0.443 67 D N -1.671 118.923 120.400 0.322 0.000 2.123 67 D HA -0.170 4.498 4.640 0.047 0.000 0.196 67 D C 1.650 178.064 176.300 0.190 0.000 0.992 67 D CA 1.494 55.660 54.000 0.277 0.000 0.833 67 D CB -0.461 40.505 40.800 0.278 0.000 0.954 67 D HN 0.621 nan 8.370 nan 0.000 0.455 68 Y N 1.051 121.421 120.300 0.116 0.000 2.128 68 Y HA -0.212 4.364 4.550 0.043 0.000 0.284 68 Y C 2.326 178.285 175.900 0.098 0.000 1.154 68 Y CA 1.405 59.563 58.100 0.097 0.000 1.149 68 Y CB -0.327 38.172 38.460 0.066 0.000 0.976 68 Y HN -0.028 nan 8.280 nan 0.000 0.505 69 L N -1.021 120.363 121.223 0.269 0.000 2.056 69 L HA -0.163 4.205 4.340 0.047 0.000 0.207 69 L C 2.164 179.081 176.870 0.078 0.000 1.078 69 L CA 1.390 56.329 54.840 0.164 0.000 0.749 69 L CB -0.533 41.565 42.059 0.065 0.000 0.901 69 L HN 0.131 nan 8.230 nan 0.000 0.433 70 V N 0.624 120.520 119.914 -0.029 0.000 2.343 70 V HA -0.278 3.870 4.120 0.047 0.000 0.247 70 V C 2.312 178.394 176.094 -0.019 0.000 1.051 70 V CA 1.995 64.239 62.300 -0.093 0.000 1.036 70 V CB -0.916 30.765 31.823 -0.235 0.000 0.654 70 V HN 0.535 nan 8.190 nan 0.000 0.451 71 N N -1.136 117.561 118.700 -0.005 0.000 2.142 71 N HA -0.204 4.564 4.740 0.047 0.000 0.186 71 N C 1.465 176.941 175.510 -0.058 0.000 1.023 71 N CA 1.650 54.677 53.050 -0.039 0.000 0.852 71 N CB -0.454 37.994 38.487 -0.064 0.000 0.998 71 N HN 0.704 nan 8.380 nan 0.000 0.424 72 W N 2.003 123.169 121.300 -0.223 0.000 2.355 72 W HA -0.067 4.620 4.660 0.045 0.000 0.309 72 W C 2.366 178.817 176.519 -0.113 0.000 1.206 72 W CA 2.254 59.482 57.345 -0.195 0.000 1.284 72 W CB -0.340 29.004 29.460 -0.194 0.000 1.145 72 W HN 0.079 nan 8.180 nan 0.000 0.502 73 A N -0.069 122.860 122.820 0.182 0.000 1.902 73 A HA -0.271 4.077 4.320 0.047 0.000 0.217 73 A C 1.951 179.453 177.584 -0.136 0.000 1.181 73 A CA 1.880 53.946 52.037 0.048 0.000 0.623 73 A CB -0.943 18.105 19.000 0.080 0.000 0.818 73 A HN 0.486 nan 8.150 nan 0.000 0.443 74 Q N -0.735 118.999 119.800 -0.111 0.000 2.050 74 Q HA -0.235 4.133 4.340 0.047 0.000 0.202 74 Q C 2.265 178.162 176.000 -0.172 0.000 0.980 74 Q CA 1.792 57.525 55.803 -0.116 0.000 0.840 74 Q CB -0.244 28.448 28.738 -0.077 0.000 0.898 74 Q HN 0.791 nan 8.270 nan 0.000 0.424 75 Q N 0.020 119.679 119.800 -0.235 0.000 2.226 75 Q HA -0.064 4.304 4.340 0.047 0.000 0.204 75 Q C 1.052 176.844 176.000 -0.347 0.000 0.975 75 Q CA 0.714 56.354 55.803 -0.272 0.000 0.866 75 Q CB 0.156 28.712 28.738 -0.304 0.000 0.915 75 Q HN 0.337 nan 8.270 nan 0.000 0.440 76 N N -0.810 117.592 118.700 -0.496 0.000 2.235 76 N HA 0.073 4.841 4.740 0.047 0.000 0.209 76 N C 0.196 175.530 175.510 -0.292 0.000 1.122 76 N CA 0.673 53.417 53.050 -0.510 0.000 0.845 76 N CB 1.395 39.284 38.487 -0.997 0.000 1.004 76 N HN 0.270 nan 8.380 nan 0.000 0.499 77 G N 1.775 110.451 108.800 -0.206 0.000 2.273 77 G HA2 -0.258 3.731 3.960 0.047 0.000 0.280 77 G HA3 -0.258 3.731 3.960 0.047 0.000 0.280 77 G C -0.173 174.684 174.900 -0.072 0.000 1.047 77 G CA 0.376 45.407 45.100 -0.114 0.000 0.869 77 G HN 0.110 nan 8.290 nan 0.000 0.502 78 K N -0.168 120.187 120.400 -0.075 0.000 2.138 78 K HA 0.596 4.944 4.320 0.047 0.000 0.263 78 K C 0.978 177.556 176.600 -0.036 0.000 0.965 78 K CA -0.850 55.430 56.287 -0.011 0.000 0.868 78 K CB 1.676 34.215 32.500 0.064 0.000 1.083 78 K HN 0.240 nan 8.250 nan 0.000 0.443 79 L N 2.606 123.798 121.223 -0.053 0.000 2.464 79 L HA 0.363 4.732 4.340 0.047 0.000 0.264 79 L C 0.389 177.157 176.870 -0.171 0.000 1.199 79 L CA -0.315 54.455 54.840 -0.117 0.000 0.818 79 L CB 0.231 42.193 42.059 -0.162 0.000 1.102 79 L HN 0.391 nan 8.230 nan 0.000 0.473 80 I N 1.597 122.042 120.570 -0.208 0.000 2.545 80 I HA 0.419 4.617 4.170 0.047 0.000 0.292 80 I C -0.430 175.482 176.117 -0.342 0.000 1.040 80 I CA -0.621 60.525 61.300 -0.257 0.000 1.068 80 I CB 1.934 39.780 38.000 -0.256 0.000 1.251 80 I HN 0.505 nan 8.210 nan 0.000 0.424 81 R N 3.564 123.845 120.500 -0.365 0.000 2.343 81 R HA 0.480 4.848 4.340 0.047 0.000 0.320 81 R C -0.037 175.987 176.300 -0.461 0.000 0.956 81 R CA -0.683 55.179 56.100 -0.396 0.000 0.836 81 R CB 1.954 32.057 30.300 -0.327 0.000 1.151 81 R HN 0.839 nan 8.270 nan 0.000 0.450 82 G N 1.427 109.738 108.800 -0.814 0.000 2.406 82 G HA2 0.157 4.146 3.960 0.047 0.000 0.251 82 G HA3 0.157 4.146 3.960 0.047 0.000 0.251 82 G C -0.871 173.883 174.900 -0.243 0.000 1.271 82 G CA 0.139 44.560 45.100 -1.133 0.000 0.859 82 G HN 0.672 nan 8.290 nan 0.000 0.540 83 H N -0.371 118.647 119.070 -0.087 0.000 3.149 83 H HA 0.569 5.287 4.556 0.271 0.000 0.334 83 H C -0.878 174.577 175.328 0.210 0.000 1.000 83 H CA -0.279 55.826 56.048 0.095 0.000 1.415 83 H CB 2.037 31.826 29.762 0.046 0.000 1.819 83 H HN 0.675 nan 8.280 nan 0.000 0.486 84 T N 4.760 119.267 114.554 -0.078 0.000 2.916 84 T HA 0.302 4.680 4.350 0.047 0.000 0.305 84 T C 0.545 175.349 174.700 0.174 0.000 1.119 84 T CA -0.665 61.387 62.100 -0.080 0.000 1.008 84 T CB 1.180 69.711 68.868 -0.562 0.000 1.129 84 T HN 0.558 nan 8.240 nan 0.000 0.480 85 L N 2.591 123.918 121.223 0.173 0.000 2.084 85 L HA 0.332 4.701 4.340 0.047 0.000 0.202 85 L C 0.420 177.419 176.870 0.215 0.000 1.074 85 L CA 0.556 55.483 54.840 0.144 0.000 0.757 85 L CB 0.061 42.078 42.059 -0.070 0.000 0.918 85 L HN 0.371 nan 8.230 nan 0.000 0.444 86 V N -0.627 119.360 119.914 0.123 0.000 2.378 86 V HA 0.320 4.469 4.120 0.047 0.000 0.288 86 V C -1.270 174.975 176.094 0.251 0.000 1.016 86 V CA -0.484 61.861 62.300 0.074 0.000 0.840 86 V CB 1.503 33.214 31.823 -0.187 0.000 0.994 86 V HN 0.263 nan 8.190 nan 0.000 0.431 87 W N 4.849 126.220 121.300 0.118 0.000 3.363 87 W HA 0.476 5.182 4.660 0.076 0.000 0.306 87 W C 0.706 177.346 176.519 0.203 0.000 1.253 87 W CA -1.240 56.200 57.345 0.158 0.000 1.195 87 W CB 1.446 30.950 29.460 0.073 0.000 1.366 87 W HN 0.829 nan 8.180 nan 0.000 0.551 88 H N 0.549 119.637 119.070 0.030 0.000 2.512 88 H HA 0.409 4.996 4.556 0.052 0.000 0.279 88 H C 0.576 175.603 175.328 -0.502 0.000 0.999 88 H CA 0.862 56.806 56.048 -0.174 0.000 1.283 88 H CB 0.157 29.859 29.762 -0.100 0.000 1.421 88 H HN 0.031 nan 8.280 nan 0.000 0.554 89 S N 0.587 115.305 115.700 -1.637 0.000 2.672 89 S HA 0.080 4.579 4.470 0.047 0.000 0.276 89 S C 0.063 174.092 174.600 -0.951 0.000 1.207 89 S CA -0.743 56.603 58.200 -1.423 0.000 1.002 89 S CB 1.060 63.054 63.200 -2.010 0.000 0.998 89 S HN 0.567 nan 8.310 nan 0.000 0.542 90 Q N -0.488 118.995 119.800 -0.527 0.000 2.435 90 Q HA -0.223 4.146 4.340 0.047 0.000 0.312 90 Q C -1.155 174.755 176.000 -0.149 0.000 1.333 90 Q CA 0.180 55.868 55.803 -0.192 0.000 0.883 90 Q CB -1.335 27.432 28.738 0.048 0.000 1.170 90 Q HN 0.408 nan 8.270 nan 0.000 0.443 91 L N 0.326 121.371 121.223 -0.295 0.000 2.313 91 L HA 0.527 4.896 4.340 0.047 0.000 0.283 91 L C -2.239 174.353 176.870 -0.464 0.000 1.013 91 L CA -1.894 52.681 54.840 -0.441 0.000 0.816 91 L CB 1.221 42.962 42.059 -0.529 0.000 1.236 91 L HN -0.178 nan 8.230 nan 0.000 0.419 92 P HA 0.070 nan 4.420 nan 0.000 0.267 92 P C 0.529 177.522 177.300 -0.512 0.000 1.200 92 P CA 0.095 62.932 63.100 -0.439 0.000 0.772 92 P CB 0.806 32.227 31.700 -0.465 0.000 0.855 93 S N 2.550 118.101 115.700 -0.249 0.000 2.400 93 S HA -0.122 4.376 4.470 0.047 0.000 0.232 93 S C 1.499 176.002 174.600 -0.161 0.000 1.025 93 S CA 1.037 59.123 58.200 -0.190 0.000 0.993 93 S CB -0.688 62.468 63.200 -0.073 0.000 0.808 93 S HN 0.687 nan 8.310 nan 0.000 0.478 94 W N 1.068 122.285 121.300 -0.140 0.000 2.392 94 W HA -0.011 4.682 4.660 0.054 0.000 0.279 94 W C 1.336 177.762 176.519 -0.156 0.000 1.225 94 W CA 0.892 58.166 57.345 -0.117 0.000 1.233 94 W CB -0.962 28.454 29.460 -0.074 0.000 1.122 94 W HN 0.144 nan 8.180 nan 0.000 0.561 95 V N 2.659 122.035 119.914 -0.897 0.000 2.302 95 V HA -0.271 3.877 4.120 0.047 0.000 0.243 95 V C 2.871 178.610 176.094 -0.591 0.000 1.036 95 V CA 2.721 64.451 62.300 -0.949 0.000 1.020 95 V CB -1.183 29.745 31.823 -1.493 0.000 0.657 95 V HN 0.284 nan 8.190 nan 0.000 0.453 96 S N -0.502 114.860 115.700 -0.565 0.000 2.547 96 S HA -0.103 4.395 4.470 0.047 0.000 0.235 96 S C 1.796 176.231 174.600 -0.276 0.000 0.980 96 S CA 1.256 59.195 58.200 -0.435 0.000 0.941 96 S CB -0.279 62.689 63.200 -0.386 0.000 0.763 96 S HN 0.448 nan 8.310 nan 0.000 0.532 97 S N 0.924 116.502 115.700 -0.202 0.000 2.501 97 S HA 0.342 4.840 4.470 0.047 0.000 0.220 97 S C 0.593 175.144 174.600 -0.082 0.000 0.997 97 S CA -0.149 57.987 58.200 -0.108 0.000 0.919 97 S CB -0.286 62.890 63.200 -0.041 0.000 0.778 97 S HN 0.523 nan 8.310 nan 0.000 0.523 98 I N 2.572 123.081 120.570 -0.101 0.000 2.471 98 I HA 0.065 4.263 4.170 0.047 0.000 0.286 98 I C 1.374 177.438 176.117 -0.089 0.000 1.079 98 I CA 0.056 61.320 61.300 -0.060 0.000 1.398 98 I CB 1.205 39.185 38.000 -0.033 0.000 1.403 98 I HN 0.151 nan 8.210 nan 0.000 0.530 99 T N -0.624 113.898 114.554 -0.053 0.000 3.044 99 T HA 0.119 4.498 4.350 0.047 0.000 0.260 99 T C 0.126 174.808 174.700 -0.030 0.000 1.019 99 T CA -0.434 61.633 62.100 -0.055 0.000 0.921 99 T CB -0.137 68.703 68.868 -0.046 0.000 1.053 99 T HN 0.508 nan 8.240 nan 0.000 0.533 100 D N 1.312 121.705 120.400 -0.012 0.000 2.249 100 D HA 0.307 4.975 4.640 0.047 0.000 0.246 100 D C 1.198 177.509 176.300 0.018 0.000 1.114 100 D CA -0.565 53.439 54.000 0.007 0.000 0.854 100 D CB 1.608 42.419 40.800 0.019 0.000 1.132 100 D HN 0.064 nan 8.370 nan 0.000 0.461 101 K N 3.061 123.476 120.400 0.024 0.000 2.032 101 K HA -0.200 4.148 4.320 0.047 0.000 0.209 101 K C 1.237 177.873 176.600 0.060 0.000 1.048 101 K CA 1.144 57.456 56.287 0.041 0.000 0.927 101 K CB 0.059 32.585 32.500 0.042 0.000 0.712 101 K HN 0.428 nan 8.250 nan 0.000 0.441 102 N N 0.178 118.911 118.700 0.055 0.000 2.069 102 N HA -0.133 4.635 4.740 0.047 0.000 0.191 102 N C 1.768 177.325 175.510 0.078 0.000 1.031 102 N CA 1.911 54.999 53.050 0.063 0.000 0.852 102 N CB -0.686 37.832 38.487 0.051 0.000 1.018 102 N HN 0.274 nan 8.380 nan 0.000 0.423 103 T N 1.922 116.520 114.554 0.074 0.000 2.674 103 T HA -0.111 4.267 4.350 0.047 0.000 0.265 103 T C 2.002 176.778 174.700 0.127 0.000 1.039 103 T CA 0.682 62.839 62.100 0.094 0.000 1.150 103 T CB -0.418 68.498 68.868 0.079 0.000 0.864 103 T HN 0.063 nan 8.240 nan 0.000 0.427 104 L N 1.012 122.298 121.223 0.105 0.000 2.083 104 L HA -0.054 4.314 4.340 0.047 0.000 0.209 104 L C 2.501 179.488 176.870 0.196 0.000 1.083 104 L CA 1.757 56.675 54.840 0.130 0.000 0.752 104 L CB -1.170 40.917 42.059 0.046 0.000 0.899 104 L HN 0.217 nan 8.230 nan 0.000 0.433 105 T N -0.130 114.520 114.554 0.160 0.000 2.708 105 T HA -0.136 4.242 4.350 0.047 0.000 0.266 105 T C 1.699 176.499 174.700 0.167 0.000 1.037 105 T CA 1.577 63.777 62.100 0.166 0.000 1.146 105 T CB -0.312 68.630 68.868 0.124 0.000 0.865 105 T HN 0.359 nan 8.240 nan 0.000 0.435 106 N N 0.892 119.683 118.700 0.151 0.000 2.166 106 N HA -0.040 4.729 4.740 0.047 0.000 0.186 106 N C 1.970 177.602 175.510 0.204 0.000 1.019 106 N CA 0.619 53.757 53.050 0.147 0.000 0.856 106 N CB -0.751 37.809 38.487 0.121 0.000 0.993 106 N HN 0.186 nan 8.380 nan 0.000 0.426 107 V N 1.753 121.827 119.914 0.267 0.000 2.343 107 V HA -0.184 3.964 4.120 0.047 0.000 0.247 107 V C 2.411 178.774 176.094 0.448 0.000 1.051 107 V CA 1.361 63.898 62.300 0.395 0.000 1.036 107 V CB -0.410 31.702 31.823 0.482 0.000 0.654 107 V HN 0.317 nan 8.190 nan 0.000 0.451 108 M N -0.452 119.404 119.600 0.427 0.000 2.086 108 M HA -0.227 4.281 4.480 0.047 0.000 0.261 108 M C 2.298 178.722 176.300 0.207 0.000 1.067 108 M CA 1.958 57.508 55.300 0.417 0.000 1.116 108 M CB -0.213 32.607 32.600 0.367 0.000 1.348 108 M HN 0.204 nan 8.290 nan 0.000 0.407 109 K N -0.023 120.471 120.400 0.157 0.000 2.057 109 K HA -0.197 4.151 4.320 0.047 0.000 0.207 109 K C 1.741 178.376 176.600 0.058 0.000 1.049 109 K CA 1.841 58.172 56.287 0.074 0.000 0.931 109 K CB -0.433 32.107 32.500 0.067 0.000 0.714 109 K HN 0.387 nan 8.250 nan 0.000 0.440 110 N N 0.598 119.374 118.700 0.126 0.000 2.166 110 N HA -0.194 4.574 4.740 0.047 0.000 0.186 110 N C 1.771 177.357 175.510 0.126 0.000 1.019 110 N CA 1.364 54.489 53.050 0.125 0.000 0.856 110 N CB -0.065 38.545 38.487 0.204 0.000 0.993 110 N HN 0.246 nan 8.380 nan 0.000 0.426 111 H N -0.186 118.918 119.070 0.056 0.000 2.321 111 H HA 0.067 4.623 4.556 0.000 0.000 0.300 111 H C 1.938 177.152 175.328 -0.190 0.000 1.087 111 H CA 1.982 57.977 56.048 -0.087 0.000 1.319 111 H CB -0.231 29.128 29.762 -0.671 0.000 1.379 111 H HN 0.236 nan 8.280 nan 0.000 0.501 112 I N -0.379 120.080 120.570 -0.185 0.000 2.127 112 I HA -0.300 3.898 4.170 0.047 0.000 0.241 112 I C 2.274 178.193 176.117 -0.329 0.000 1.075 112 I CA 1.817 62.941 61.300 -0.294 0.000 1.334 112 I CB -0.442 37.428 38.000 -0.216 0.000 1.040 112 I HN 0.345 nan 8.210 nan 0.000 0.405 113 T N -0.110 114.314 114.554 -0.217 0.000 2.746 113 T HA -0.172 4.207 4.350 0.047 0.000 0.267 113 T C 1.892 176.440 174.700 -0.253 0.000 1.039 113 T CA 2.054 64.031 62.100 -0.204 0.000 1.142 113 T CB -0.416 68.378 68.868 -0.124 0.000 0.866 113 T HN 0.374 nan 8.240 nan 0.000 0.444 114 T N 2.198 116.579 114.554 -0.289 0.000 2.708 114 T HA -0.021 4.357 4.350 0.047 0.000 0.266 114 T C 1.920 176.382 174.700 -0.396 0.000 1.037 114 T CA 0.864 62.719 62.100 -0.410 0.000 1.146 114 T CB -0.439 67.989 68.868 -0.732 0.000 0.865 114 T HN 0.073 nan 8.240 nan 0.000 0.435 115 L N 0.522 121.538 121.223 -0.345 0.000 2.017 115 L HA 0.051 4.419 4.340 0.047 0.000 0.208 115 L C 2.558 179.325 176.870 -0.171 0.000 1.073 115 L CA 1.666 56.400 54.840 -0.176 0.000 0.745 115 L CB -0.629 41.329 42.059 -0.167 0.000 0.894 115 L HN 0.282 nan 8.230 nan 0.000 0.432 116 M N -1.785 117.607 119.600 -0.346 0.000 2.175 116 M HA -0.161 4.347 4.480 0.047 0.000 0.264 116 M C 2.066 178.298 176.300 -0.113 0.000 1.063 116 M CA 1.671 56.822 55.300 -0.249 0.000 1.119 116 M CB -0.602 31.721 32.600 -0.462 0.000 1.377 116 M HN 0.249 nan 8.290 nan 0.000 0.415 117 T N -0.245 114.186 114.554 -0.205 0.000 2.777 117 T HA -0.130 4.249 4.350 0.047 0.000 0.266 117 T C 1.775 176.320 174.700 -0.258 0.000 1.040 117 T CA 1.089 63.076 62.100 -0.188 0.000 1.141 117 T CB -0.330 68.414 68.868 -0.207 0.000 0.868 117 T HN 0.383 nan 8.240 nan 0.000 0.444 118 R N 0.265 120.493 120.500 -0.453 0.000 2.105 118 R HA -0.107 4.262 4.340 0.047 0.000 0.239 118 R C 0.829 176.715 176.300 -0.690 0.000 1.135 118 R CA 1.485 57.142 56.100 -0.739 0.000 0.967 118 R CB -0.180 29.319 30.300 -1.335 0.000 0.861 118 R HN 0.505 nan 8.270 nan 0.000 0.442 119 Y N 0.206 120.463 120.300 -0.073 0.000 2.658 119 Y HA 0.239 4.811 4.550 0.037 0.000 0.276 119 Y C -0.139 175.789 175.900 0.047 0.000 1.167 119 Y CA -0.704 57.399 58.100 0.005 0.000 1.230 119 Y CB 0.375 38.885 38.460 0.084 0.000 1.144 119 Y HN -0.129 nan 8.280 nan 0.000 0.529 120 K N 1.009 121.458 120.400 0.080 0.000 2.504 120 K HA 0.086 4.434 4.320 0.047 0.000 0.278 120 K C 1.287 177.935 176.600 0.079 0.000 1.025 120 K CA 1.425 57.756 56.287 0.074 0.000 1.093 120 K CB -0.105 32.396 32.500 0.002 0.000 0.873 120 K HN 0.649 nan 8.250 nan 0.000 0.483 121 G N 3.728 112.586 108.800 0.096 0.000 2.205 121 G HA2 -0.314 3.675 3.960 0.047 0.000 0.261 121 G HA3 -0.314 3.675 3.960 0.047 0.000 0.261 121 G C 0.600 175.538 174.900 0.063 0.000 0.980 121 G CA 0.685 45.827 45.100 0.070 0.000 0.632 121 G HN 0.716 nan 8.290 nan 0.000 0.533 122 K N -0.463 119.987 120.400 0.084 0.000 2.353 122 K HA 0.352 4.700 4.320 0.047 0.000 0.195 122 K C 0.408 177.004 176.600 -0.007 0.000 1.031 122 K CA 0.047 56.361 56.287 0.044 0.000 1.079 122 K CB 0.783 33.324 32.500 0.069 0.000 0.857 122 K HN 0.325 nan 8.250 nan 0.000 0.535 123 I N 1.615 122.195 120.570 0.016 0.000 2.355 123 I HA 0.198 4.396 4.170 0.047 0.000 0.288 123 I C 1.277 177.356 176.117 -0.062 0.000 0.999 123 I CA -0.269 60.963 61.300 -0.113 0.000 1.163 123 I CB 1.343 39.205 38.000 -0.229 0.000 1.316 123 I HN 0.072 nan 8.210 nan 0.000 0.454 124 R N 4.697 125.132 120.500 -0.108 0.000 2.081 124 R HA 0.071 4.439 4.340 0.047 0.000 0.235 124 R C 0.351 176.663 176.300 0.019 0.000 1.131 124 R CA 1.305 57.383 56.100 -0.037 0.000 0.960 124 R CB 0.437 30.693 30.300 -0.074 0.000 0.856 124 R HN 0.771 nan 8.270 nan 0.000 0.436 125 A N -0.982 121.793 122.820 -0.074 0.000 2.594 125 A HA 0.517 4.865 4.320 0.047 0.000 0.295 125 A C -2.172 175.363 177.584 -0.082 0.000 1.071 125 A CA -0.712 51.348 52.037 0.039 0.000 0.685 125 A CB 0.734 19.727 19.000 -0.011 0.000 1.285 125 A HN 0.288 nan 8.150 nan 0.000 0.405 126 W N 0.727 122.079 121.300 0.086 0.000 2.785 126 W HA 0.476 5.063 4.660 -0.122 0.000 0.333 126 W C -1.004 175.573 176.519 0.096 0.000 1.062 126 W CA -0.099 57.283 57.345 0.061 0.000 1.233 126 W CB 2.042 31.531 29.460 0.048 0.000 1.413 126 W HN 0.575 nan 8.180 nan 0.000 0.489 127 D N 2.957 123.564 120.400 0.345 0.000 2.422 127 D HA 0.095 4.764 4.640 0.047 0.000 0.227 127 D C 1.046 177.472 176.300 0.211 0.000 1.190 127 D CA 0.188 54.347 54.000 0.266 0.000 0.905 127 D CB 1.407 42.345 40.800 0.230 0.000 1.034 127 D HN 0.099 nan 8.370 nan 0.000 0.507 128 V N 2.013 121.987 119.914 0.100 0.000 2.323 128 V HA -0.085 4.064 4.120 0.047 0.000 0.244 128 V C 1.052 177.028 176.094 -0.196 0.000 1.041 128 V CA 0.943 63.126 62.300 -0.195 0.000 1.025 128 V CB 0.157 31.547 31.823 -0.721 0.000 0.656 128 V HN 0.268 nan 8.190 nan 0.000 0.451 129 V N 0.975 120.823 119.914 -0.110 0.000 2.487 129 V HA 0.490 4.638 4.120 0.047 0.000 0.298 129 V C -0.805 175.374 176.094 0.142 0.000 1.028 129 V CA -0.664 61.652 62.300 0.026 0.000 0.860 129 V CB 1.724 33.571 31.823 0.041 0.000 0.991 129 V HN 0.462 nan 8.190 nan 0.000 0.427 130 N N 2.360 121.152 118.700 0.153 0.000 2.314 130 N HA 0.384 5.152 4.740 0.047 0.000 0.294 130 N C -0.232 175.467 175.510 0.315 0.000 1.029 130 N CA -0.468 52.637 53.050 0.091 0.000 0.845 130 N CB 1.368 39.659 38.487 -0.326 0.000 1.321 130 N HN 0.730 nan 8.380 nan 0.000 0.481 131 E N 1.103 121.500 120.200 0.329 0.000 2.252 131 E HA -0.252 4.126 4.350 0.047 0.000 0.218 131 E C -0.191 176.670 176.600 0.435 0.000 1.253 131 E CA 0.569 57.244 56.400 0.458 0.000 0.705 131 E CB -1.339 28.808 29.700 0.746 0.000 1.172 131 E HN 0.591 nan 8.360 nan 0.000 0.369 132 A N -0.165 122.857 122.820 0.337 0.000 2.218 132 A HA 0.224 4.573 4.320 0.047 0.000 0.209 132 A C 0.276 177.810 177.584 -0.084 0.000 1.168 132 A CA 0.341 52.475 52.037 0.162 0.000 0.804 132 A CB 0.243 19.291 19.000 0.079 0.000 0.834 132 A HN 0.234 nan 8.150 nan 0.000 0.482 133 F N 0.317 120.348 119.950 0.136 0.000 2.480 133 F HA 0.395 4.946 4.527 0.041 0.000 0.329 133 F C 0.379 176.193 175.800 0.022 0.000 1.091 133 F CA -1.038 57.006 58.000 0.072 0.000 0.972 133 F CB 1.079 40.103 39.000 0.041 0.000 1.150 133 F HN -0.026 nan 8.300 nan 0.000 0.467 134 N N 1.302 120.124 118.700 0.202 0.000 2.408 134 N HA 0.090 4.858 4.740 0.047 0.000 0.260 134 N C 0.955 176.528 175.510 0.104 0.000 1.242 134 N CA -0.231 52.890 53.050 0.119 0.000 0.959 134 N CB 0.731 39.264 38.487 0.077 0.000 1.201 134 N HN 0.549 nan 8.380 nan 0.000 0.511 135 E N 0.379 120.626 120.200 0.079 0.000 2.204 135 E HA -0.163 4.215 4.350 0.047 0.000 0.195 135 E C 0.538 177.064 176.600 -0.123 0.000 0.990 135 E CA 0.994 57.421 56.400 0.044 0.000 0.821 135 E CB -0.185 29.601 29.700 0.143 0.000 0.750 135 E HN 0.606 nan 8.360 nan 0.000 0.477 136 D N -1.070 119.293 120.400 -0.062 0.000 2.340 136 D HA 0.062 4.730 4.640 0.047 0.000 0.220 136 D C 1.309 177.566 176.300 -0.072 0.000 1.039 136 D CA 0.753 54.693 54.000 -0.101 0.000 0.866 136 D CB 0.145 40.916 40.800 -0.048 0.000 0.913 136 D HN 0.163 nan 8.370 nan 0.000 0.523 137 G N -0.035 108.759 108.800 -0.009 0.000 2.213 137 G HA2 -0.280 3.709 3.960 0.047 0.000 0.236 137 G HA3 -0.280 3.709 3.960 0.047 0.000 0.236 137 G C 0.493 175.522 174.900 0.216 0.000 0.991 137 G CA 0.326 45.462 45.100 0.060 0.000 0.629 137 G HN 0.806 nan 8.290 nan 0.000 0.517 138 S N 0.193 115.975 115.700 0.138 0.000 2.624 138 S HA 0.723 5.221 4.470 0.047 0.000 0.263 138 S C 0.487 175.151 174.600 0.105 0.000 1.287 138 S CA -0.699 57.568 58.200 0.110 0.000 0.990 138 S CB 1.399 64.629 63.200 0.050 0.000 0.950 138 S HN 0.661 nan 8.310 nan 0.000 0.561 139 L N 1.432 122.658 121.223 0.006 0.000 2.331 139 L HA 0.363 4.732 4.340 0.047 0.000 0.278 139 L C 1.165 178.021 176.870 -0.024 0.000 1.106 139 L CA -0.504 54.275 54.840 -0.101 0.000 0.824 139 L CB 0.473 42.492 42.059 -0.067 0.000 1.142 139 L HN 0.715 nan 8.230 nan 0.000 0.443 140 R N 2.448 122.928 120.500 -0.033 0.000 2.484 140 R HA 0.001 4.369 4.340 0.047 0.000 0.293 140 R C -0.598 175.685 176.300 -0.028 0.000 1.023 140 R CA -0.433 55.650 56.100 -0.027 0.000 1.037 140 R CB 0.508 30.775 30.300 -0.055 0.000 0.951 140 R HN 0.487 nan 8.270 nan 0.000 0.418 141 Q N 2.772 122.545 119.800 -0.045 0.000 2.534 141 Q HA 0.116 4.484 4.340 0.047 0.000 0.223 141 Q C 0.005 175.947 176.000 -0.097 0.000 1.239 141 Q CA -0.161 55.612 55.803 -0.049 0.000 0.936 141 Q CB 0.893 29.607 28.738 -0.040 0.000 1.457 141 Q HN 0.616 nan 8.270 nan 0.000 0.547 142 T N -3.461 111.028 114.554 -0.107 0.000 2.910 142 T HA 0.309 4.688 4.350 0.047 0.000 0.279 142 T C 0.981 175.547 174.700 -0.223 0.000 0.989 142 T CA -0.694 61.318 62.100 -0.148 0.000 0.968 142 T CB 1.083 69.917 68.868 -0.056 0.000 1.135 142 T HN 0.209 nan 8.240 nan 0.000 0.562 143 V N 0.131 119.831 119.914 -0.356 0.000 2.469 143 V HA -0.062 4.087 4.120 0.047 0.000 0.251 143 V C 2.037 177.814 176.094 -0.528 0.000 1.064 143 V CA 1.806 63.822 62.300 -0.474 0.000 1.066 143 V CB -1.247 30.186 31.823 -0.650 0.000 0.667 143 V HN 0.812 nan 8.190 nan 0.000 0.461 144 F N -0.523 119.193 119.950 -0.390 0.000 2.102 144 F HA -0.089 4.482 4.527 0.073 0.000 0.298 144 F C 2.052 177.520 175.800 -0.552 0.000 1.105 144 F CA 1.969 59.623 58.000 -0.576 0.000 1.239 144 F CB -0.930 37.456 39.000 -1.024 0.000 0.991 144 F HN 0.196 nan 8.300 nan 0.000 0.474 145 L N 0.389 121.416 121.223 -0.326 0.000 2.056 145 L HA -0.154 4.215 4.340 0.047 0.000 0.207 145 L C 2.056 178.919 176.870 -0.010 0.000 1.078 145 L CA 1.678 56.500 54.840 -0.029 0.000 0.749 145 L CB -0.846 41.260 42.059 0.078 0.000 0.901 145 L HN -0.024 nan 8.230 nan 0.000 0.433 146 N N -0.826 117.828 118.700 -0.076 0.000 2.166 146 N HA -0.131 4.637 4.740 0.047 0.000 0.186 146 N C 1.743 177.221 175.510 -0.053 0.000 1.019 146 N CA 1.729 54.741 53.050 -0.063 0.000 0.856 146 N CB -0.273 38.156 38.487 -0.097 0.000 0.993 146 N HN 0.287 nan 8.380 nan 0.000 0.426 147 V N 0.615 120.481 119.914 -0.081 0.000 2.575 147 V HA 0.086 4.234 4.120 0.047 0.000 0.242 147 V C 2.072 178.168 176.094 0.004 0.000 1.045 147 V CA 0.769 63.036 62.300 -0.054 0.000 1.065 147 V CB -0.009 31.755 31.823 -0.099 0.000 0.717 147 V HN 0.131 nan 8.190 nan 0.000 0.467 148 I N -0.436 120.154 120.570 0.034 0.000 2.585 148 I HA 0.396 4.594 4.170 0.047 0.000 0.254 148 I C 1.257 177.451 176.117 0.129 0.000 1.129 148 I CA 1.051 62.413 61.300 0.103 0.000 1.455 148 I CB -0.176 37.931 38.000 0.177 0.000 1.111 148 I HN 0.486 nan 8.210 nan 0.000 0.433 149 G N 0.999 109.887 108.800 0.147 0.000 2.566 149 G HA2 -0.179 3.809 3.960 0.047 0.000 0.599 149 G HA3 -0.179 3.809 3.960 0.047 0.000 0.599 149 G C 0.208 175.269 174.900 0.268 0.000 1.292 149 G CA -0.264 44.934 45.100 0.162 0.000 0.922 149 G HN 0.241 nan 8.290 nan 0.000 0.514 150 E N -0.283 120.044 120.200 0.212 0.000 2.219 150 E HA -0.146 4.232 4.350 0.047 0.000 0.198 150 E C 1.572 178.264 176.600 0.154 0.000 0.998 150 E CA 1.288 57.816 56.400 0.214 0.000 0.818 150 E CB -0.071 29.738 29.700 0.182 0.000 0.741 150 E HN 0.478 nan 8.360 nan 0.000 0.477 151 D N 0.199 120.689 120.400 0.150 0.000 2.351 151 D HA -0.158 4.510 4.640 0.047 0.000 0.216 151 D C 1.635 177.977 176.300 0.070 0.000 0.968 151 D CA 0.638 54.695 54.000 0.094 0.000 0.899 151 D CB -0.254 40.606 40.800 0.101 0.000 0.907 151 D HN 0.479 nan 8.370 nan 0.000 0.514 152 Y N 0.114 120.440 120.300 0.043 0.000 2.274 152 Y HA -0.118 4.449 4.550 0.029 0.000 0.290 152 Y C 1.993 177.863 175.900 -0.049 0.000 1.145 152 Y CA 0.868 58.982 58.100 0.024 0.000 1.203 152 Y CB -0.643 37.866 38.460 0.082 0.000 0.984 152 Y HN -0.067 nan 8.280 nan 0.000 0.533 153 I N 0.848 120.950 120.570 -0.779 0.000 2.193 153 I HA -0.118 4.080 4.170 0.047 0.000 0.240 153 I C -0.495 175.409 176.117 -0.355 0.000 1.084 153 I CA 0.832 61.685 61.300 -0.744 0.000 1.365 153 I CB -1.410 35.963 38.000 -1.045 0.000 1.064 153 I HN 0.158 nan 8.210 nan 0.000 0.410 154 P HA -0.151 nan 4.420 nan 0.000 0.215 154 P C 1.861 179.131 177.300 -0.049 0.000 1.153 154 P CA 1.577 64.560 63.100 -0.194 0.000 0.853 154 P CB 0.010 31.635 31.700 -0.125 0.000 0.788 155 I N -0.805 119.743 120.570 -0.038 0.000 2.226 155 I HA -0.268 3.930 4.170 0.047 0.000 0.245 155 I C 2.307 178.411 176.117 -0.022 0.000 1.100 155 I CA 1.512 62.813 61.300 0.003 0.000 1.374 155 I CB -0.837 37.191 38.000 0.047 0.000 1.057 155 I HN -0.078 nan 8.210 nan 0.000 0.413 156 A N 0.780 123.557 122.820 -0.071 0.000 1.877 156 A HA -0.211 4.137 4.320 0.047 0.000 0.216 156 A C 2.120 179.556 177.584 -0.247 0.000 1.186 156 A CA 1.611 53.543 52.037 -0.175 0.000 0.620 156 A CB -1.027 17.810 19.000 -0.272 0.000 0.822 156 A HN 0.333 nan 8.150 nan 0.000 0.443 157 F N -0.050 119.813 119.950 -0.145 0.000 2.146 157 F HA -0.162 4.416 4.527 0.085 0.000 0.298 157 F C 2.808 178.558 175.800 -0.083 0.000 1.096 157 F CA 1.800 59.729 58.000 -0.118 0.000 1.275 157 F CB -0.322 38.584 39.000 -0.156 0.000 1.008 157 F HN 0.267 nan 8.300 nan 0.000 0.480 158 Q N -0.564 119.289 119.800 0.089 0.000 2.124 158 Q HA -0.157 4.211 4.340 0.047 0.000 0.202 158 Q C 2.119 178.123 176.000 0.006 0.000 0.977 158 Q CA 1.986 57.816 55.803 0.044 0.000 0.850 158 Q CB -0.460 28.294 28.738 0.028 0.000 0.901 158 Q HN 0.344 nan 8.270 nan 0.000 0.429 159 T N 0.764 115.304 114.554 -0.024 0.000 2.777 159 T HA -0.118 4.260 4.350 0.047 0.000 0.266 159 T C 1.894 176.542 174.700 -0.086 0.000 1.040 159 T CA 1.148 63.218 62.100 -0.050 0.000 1.141 159 T CB -0.222 68.612 68.868 -0.057 0.000 0.868 159 T HN 0.377 nan 8.240 nan 0.000 0.444 160 A N 1.862 124.611 122.820 -0.119 0.000 1.902 160 A HA -0.087 4.261 4.320 0.047 0.000 0.217 160 A C 2.252 179.793 177.584 -0.072 0.000 1.181 160 A CA 1.902 53.842 52.037 -0.160 0.000 0.623 160 A CB -0.536 18.333 19.000 -0.218 0.000 0.818 160 A HN 0.336 nan 8.150 nan 0.000 0.443 161 R N 0.326 120.824 120.500 -0.004 0.000 2.091 161 R HA -0.068 4.301 4.340 0.047 0.000 0.238 161 R C 2.070 178.373 176.300 0.005 0.000 1.136 161 R CA 2.069 58.186 56.100 0.028 0.000 0.959 161 R CB -0.833 29.497 30.300 0.052 0.000 0.856 161 R HN 0.386 nan 8.270 nan 0.000 0.437 162 A N 0.002 122.815 122.820 -0.012 0.000 1.930 162 A HA 0.047 4.395 4.320 0.047 0.000 0.217 162 A C 2.346 179.910 177.584 -0.033 0.000 1.175 162 A CA 1.549 53.576 52.037 -0.017 0.000 0.627 162 A CB -0.894 18.095 19.000 -0.018 0.000 0.815 162 A HN 0.498 nan 8.150 nan 0.000 0.443 163 A N -1.229 121.554 122.820 -0.061 0.000 1.898 163 A HA 0.052 4.400 4.320 0.047 0.000 0.216 163 A C 0.912 178.461 177.584 -0.057 0.000 1.181 163 A CA 1.675 53.661 52.037 -0.085 0.000 0.620 163 A CB -0.045 18.865 19.000 -0.150 0.000 0.819 163 A HN 0.398 nan 8.150 nan 0.000 0.442 164 D N -2.592 117.790 120.400 -0.031 0.000 2.337 164 D HA 0.328 4.996 4.640 0.047 0.000 0.238 164 D C -2.614 173.716 176.300 0.052 0.000 1.331 164 D CA -1.486 52.527 54.000 0.022 0.000 0.967 164 D CB 1.171 42.013 40.800 0.069 0.000 1.382 164 D HN -0.085 nan 8.370 nan 0.000 0.549 165 P HA 0.018 nan 4.420 nan 0.000 0.234 165 P C 0.944 178.286 177.300 0.070 0.000 1.167 165 P CA 0.475 63.606 63.100 0.052 0.000 0.763 165 P CB 0.350 32.071 31.700 0.034 0.000 0.835 166 N N -0.284 118.463 118.700 0.079 0.000 2.354 166 N HA -0.003 4.766 4.740 0.047 0.000 0.179 166 N C 0.891 176.472 175.510 0.118 0.000 1.021 166 N CA 0.386 53.487 53.050 0.086 0.000 0.887 166 N CB -0.241 38.293 38.487 0.078 0.000 0.974 166 N HN 0.094 nan 8.380 nan 0.000 0.437 167 A N 1.575 124.492 122.820 0.163 0.000 2.340 167 A HA 0.269 4.617 4.320 0.047 0.000 0.268 167 A C 0.243 177.964 177.584 0.228 0.000 1.100 167 A CA -0.286 51.885 52.037 0.225 0.000 0.803 167 A CB 0.622 19.856 19.000 0.389 0.000 1.043 167 A HN -0.093 nan 8.150 nan 0.000 0.488 168 K N 1.926 122.480 120.400 0.257 0.000 2.258 168 K HA 0.375 4.723 4.320 0.047 0.000 0.284 168 K C -0.809 176.041 176.600 0.416 0.000 1.051 168 K CA 0.114 56.576 56.287 0.291 0.000 0.923 168 K CB 0.952 33.656 32.500 0.340 0.000 1.046 168 K HN 0.591 nan 8.250 nan 0.000 0.474 169 L N 4.349 125.784 121.223 0.353 0.000 2.264 169 L HA 0.347 4.716 4.340 0.047 0.000 0.289 169 L C -0.463 176.711 176.870 0.508 0.000 1.044 169 L CA -0.840 54.275 54.840 0.459 0.000 0.807 169 L CB 0.156 42.487 42.059 0.453 0.000 1.192 169 L HN 0.387 nan 8.230 nan 0.000 0.425 170 Y N 3.101 123.627 120.300 0.377 0.000 2.446 170 Y HA 0.527 5.104 4.550 0.044 0.000 0.338 170 Y C -0.001 176.157 175.900 0.430 0.000 1.055 170 Y CA -0.732 57.567 58.100 0.330 0.000 1.101 170 Y CB 2.279 40.867 38.460 0.214 0.000 1.221 170 Y HN 0.412 nan 8.280 nan 0.000 0.460 171 I N 2.911 123.786 120.570 0.509 0.000 2.377 171 I HA 0.424 4.622 4.170 0.047 0.000 0.293 171 I C -1.173 175.153 176.117 0.350 0.000 0.987 171 I CA -0.425 61.156 61.300 0.468 0.000 1.185 171 I CB 0.834 39.076 38.000 0.404 0.000 1.341 171 I HN 0.703 nan 8.210 nan 0.000 0.455 172 N N 5.240 124.111 118.700 0.285 0.000 2.269 172 N HA 0.512 5.280 4.740 0.047 0.000 0.304 172 N C -1.737 173.881 175.510 0.179 0.000 1.072 172 N CA -0.377 52.794 53.050 0.203 0.000 0.802 172 N CB 1.454 40.027 38.487 0.143 0.000 1.348 172 N HN 0.596 nan 8.380 nan 0.000 0.484 173 D N 0.104 120.586 120.400 0.136 0.000 2.639 173 D HA 0.239 4.907 4.640 0.047 0.000 0.271 173 D C -1.333 175.031 176.300 0.107 0.000 1.254 173 D CA -0.256 53.820 54.000 0.126 0.000 0.810 173 D CB 1.045 41.907 40.800 0.104 0.000 1.351 173 D HN 0.437 nan 8.370 nan 0.000 0.427 174 Y N -0.479 119.882 120.300 0.101 0.000 2.631 174 Y HA 0.561 5.133 4.550 0.036 0.000 0.328 174 Y C 0.595 176.545 175.900 0.082 0.000 1.118 174 Y CA -0.876 57.267 58.100 0.071 0.000 1.206 174 Y CB 0.448 38.983 38.460 0.125 0.000 1.337 174 Y HN 0.274 nan 8.280 nan 0.000 0.515 175 N N 0.119 118.943 118.700 0.206 0.000 2.754 175 N HA -0.175 4.594 4.740 0.047 0.000 0.248 175 N C -0.957 174.559 175.510 0.009 0.000 1.093 175 N CA 1.055 54.136 53.050 0.051 0.000 0.699 175 N CB -1.347 37.195 38.487 0.093 0.000 1.016 175 N HN 0.819 nan 8.380 nan 0.000 0.552 176 L N -0.787 120.439 121.223 0.005 0.000 3.094 176 L HA 0.242 4.610 4.340 0.047 0.000 0.254 176 L C 0.574 177.434 176.870 -0.017 0.000 1.298 176 L CA -0.273 54.571 54.840 0.006 0.000 1.050 176 L CB 0.352 42.402 42.059 -0.016 0.000 1.420 176 L HN -0.044 nan 8.230 nan 0.000 0.548 177 D N -0.632 119.740 120.400 -0.046 0.000 2.360 177 D HA 0.036 4.704 4.640 0.047 0.000 0.210 177 D C 0.824 177.093 176.300 -0.052 0.000 1.047 177 D CA 0.437 54.403 54.000 -0.057 0.000 0.854 177 D CB 1.052 41.807 40.800 -0.074 0.000 0.936 177 D HN 0.161 nan 8.370 nan 0.000 0.514 178 S N -0.279 115.399 115.700 -0.037 0.000 2.532 178 S HA 0.526 5.024 4.470 0.047 0.000 0.299 178 S C 0.726 175.349 174.600 0.039 0.000 1.105 178 S CA -0.499 57.697 58.200 -0.006 0.000 1.018 178 S CB 1.840 65.030 63.200 -0.016 0.000 1.021 178 S HN 0.012 nan 8.310 nan 0.000 0.483 179 A N 3.552 126.385 122.820 0.021 0.000 2.067 179 A HA 0.069 4.417 4.320 0.047 0.000 0.219 179 A C 1.906 179.509 177.584 0.031 0.000 1.158 179 A CA 1.682 53.729 52.037 0.017 0.000 0.661 179 A CB -0.596 18.404 19.000 0.001 0.000 0.801 179 A HN 0.772 nan 8.150 nan 0.000 0.452 180 S N -1.913 113.818 115.700 0.053 0.000 2.558 180 S HA 0.134 4.632 4.470 0.047 0.000 0.217 180 S C 0.247 174.906 174.600 0.098 0.000 0.975 180 S CA -0.386 57.847 58.200 0.055 0.000 0.912 180 S CB -0.258 62.971 63.200 0.048 0.000 0.776 180 S HN 0.557 nan 8.310 nan 0.000 0.526 181 Y N 3.286 123.570 120.300 -0.026 0.000 2.442 181 Y HA 0.211 4.787 4.550 0.044 0.000 0.330 181 Y C -1.994 173.883 175.900 -0.040 0.000 1.129 181 Y CA -2.442 55.643 58.100 -0.025 0.000 1.365 181 Y CB 0.634 39.081 38.460 -0.022 0.000 1.233 181 Y HN 0.028 nan 8.280 nan 0.000 0.529 182 P HA -0.238 nan 4.420 nan 0.000 0.216 182 P C 1.275 178.404 177.300 -0.286 0.000 1.153 182 P CA 2.171 65.075 63.100 -0.327 0.000 0.858 182 P CB 0.216 31.697 31.700 -0.365 0.000 0.789 183 K N -0.843 119.330 120.400 -0.379 0.000 2.057 183 K HA -0.120 4.228 4.320 0.047 0.000 0.207 183 K C 1.792 178.297 176.600 -0.159 0.000 1.049 183 K CA 1.861 58.037 56.287 -0.186 0.000 0.931 183 K CB -0.506 31.991 32.500 -0.005 0.000 0.714 183 K HN 0.088 nan 8.250 nan 0.000 0.440 184 T N 1.272 115.808 114.554 -0.030 0.000 2.708 184 T HA -0.166 4.212 4.350 0.047 0.000 0.266 184 T C 1.782 176.412 174.700 -0.117 0.000 1.037 184 T CA 1.542 63.611 62.100 -0.052 0.000 1.146 184 T CB -0.190 68.695 68.868 0.028 0.000 0.865 184 T HN 0.399 nan 8.240 nan 0.000 0.435 185 Q N 0.837 120.573 119.800 -0.107 0.000 2.119 185 Q HA 0.082 4.450 4.340 0.047 0.000 0.201 185 Q C 2.729 178.632 176.000 -0.161 0.000 0.972 185 Q CA 1.275 57.009 55.803 -0.114 0.000 0.847 185 Q CB -0.345 28.338 28.738 -0.091 0.000 0.903 185 Q HN 0.552 nan 8.270 nan 0.000 0.433 186 A N 1.175 123.871 122.820 -0.206 0.000 1.873 186 A HA -0.165 4.183 4.320 0.047 0.000 0.215 186 A C 2.069 179.419 177.584 -0.390 0.000 1.186 186 A CA 1.057 52.950 52.037 -0.240 0.000 0.616 186 A CB -0.634 18.249 19.000 -0.196 0.000 0.823 186 A HN 0.421 nan 8.150 nan 0.000 0.442 187 I N -0.442 119.764 120.570 -0.608 0.000 2.286 187 I HA -0.182 4.016 4.170 0.047 0.000 0.248 187 I C 2.164 178.115 176.117 -0.277 0.000 1.115 187 I CA 1.065 61.961 61.300 -0.674 0.000 1.392 187 I CB 0.049 37.651 38.000 -0.663 0.000 1.065 187 I HN 0.163 nan 8.210 nan 0.000 0.418 188 V N 1.540 121.327 119.914 -0.211 0.000 2.295 188 V HA -0.290 3.858 4.120 0.047 0.000 0.246 188 V C 2.163 178.175 176.094 -0.136 0.000 1.049 188 V CA 2.137 64.357 62.300 -0.134 0.000 1.024 188 V CB -0.980 30.778 31.823 -0.108 0.000 0.648 188 V HN 0.486 nan 8.190 nan 0.000 0.447 189 N N 0.105 118.711 118.700 -0.158 0.000 2.120 189 N HA -0.121 4.647 4.740 0.047 0.000 0.188 189 N C 1.948 177.322 175.510 -0.226 0.000 1.024 189 N CA 1.100 54.054 53.050 -0.160 0.000 0.852 189 N CB -0.398 38.002 38.487 -0.144 0.000 1.003 189 N HN 0.319 nan 8.380 nan 0.000 0.424 190 R N 0.625 120.949 120.500 -0.293 0.000 2.075 190 R HA 0.046 4.415 4.340 0.047 0.000 0.232 190 R C 2.210 178.179 176.300 -0.552 0.000 1.126 190 R CA 0.430 56.180 56.100 -0.584 0.000 0.963 190 R CB -1.139 28.795 30.300 -0.610 0.000 0.858 190 R HN 0.130 nan 8.270 nan 0.000 0.435 191 V N 1.650 121.479 119.914 -0.142 0.000 2.407 191 V HA -0.218 3.930 4.120 0.047 0.000 0.248 191 V C 2.361 178.459 176.094 0.008 0.000 1.055 191 V CA 1.585 63.945 62.300 0.100 0.000 1.049 191 V CB -0.370 31.501 31.823 0.079 0.000 0.662 191 V HN 0.304 nan 8.190 nan 0.000 0.455 192 K N -0.373 119.984 120.400 -0.072 0.000 2.032 192 K HA -0.234 4.114 4.320 0.047 0.000 0.209 192 K C 2.308 178.869 176.600 -0.065 0.000 1.048 192 K CA 1.780 58.029 56.287 -0.064 0.000 0.927 192 K CB -0.206 32.246 32.500 -0.079 0.000 0.712 192 K HN 0.547 nan 8.250 nan 0.000 0.441 193 Q N -0.589 119.127 119.800 -0.140 0.000 2.084 193 Q HA -0.168 4.200 4.340 0.047 0.000 0.202 193 Q C 2.040 178.011 176.000 -0.049 0.000 0.978 193 Q CA 1.208 56.923 55.803 -0.148 0.000 0.844 193 Q CB -0.056 28.518 28.738 -0.274 0.000 0.898 193 Q HN 0.428 nan 8.270 nan 0.000 0.426 194 W N 1.147 122.417 121.300 -0.051 0.000 2.355 194 W HA -0.078 4.618 4.660 0.059 0.000 0.309 194 W C 2.136 178.604 176.519 -0.085 0.000 1.206 194 W CA 0.848 58.149 57.345 -0.073 0.000 1.284 194 W CB -0.557 28.836 29.460 -0.113 0.000 1.145 194 W HN 0.195 nan 8.180 nan 0.000 0.502 195 R N 0.010 120.593 120.500 0.138 0.000 2.096 195 R HA -0.077 4.291 4.340 0.047 0.000 0.235 195 R C 2.340 178.658 176.300 0.031 0.000 1.127 195 R CA 1.501 57.626 56.100 0.042 0.000 0.968 195 R CB -0.738 29.563 30.300 0.002 0.000 0.861 195 R HN 0.016 nan 8.270 nan 0.000 0.440 196 A N 0.884 123.720 122.820 0.027 0.000 2.015 196 A HA -0.029 4.319 4.320 0.047 0.000 0.219 196 A C 2.037 179.638 177.584 0.028 0.000 1.163 196 A CA 1.518 53.564 52.037 0.014 0.000 0.646 196 A CB -0.240 18.758 19.000 -0.003 0.000 0.806 196 A HN 0.363 nan 8.150 nan 0.000 0.448 197 A N -1.842 121.011 122.820 0.055 0.000 2.307 197 A HA 0.441 4.789 4.320 0.047 0.000 0.218 197 A C 1.648 179.264 177.584 0.054 0.000 1.228 197 A CA 1.039 53.114 52.037 0.064 0.000 0.857 197 A CB -0.869 18.195 19.000 0.106 0.000 0.897 197 A HN 1.793 nan 8.150 nan 0.000 0.495 198 G N -1.417 107.407 108.800 0.040 0.000 2.157 198 G HA2 -0.209 3.779 3.960 0.047 0.000 0.248 198 G HA3 -0.209 3.779 3.960 0.047 0.000 0.248 198 G C 0.192 175.101 174.900 0.015 0.000 0.979 198 G CA 0.086 45.201 45.100 0.024 0.000 0.650 198 G HN 0.769 nan 8.290 nan 0.000 0.529 199 V N 2.718 122.639 119.914 0.013 0.000 2.521 199 V HA 0.340 4.488 4.120 0.047 0.000 0.286 199 V C -0.923 175.122 176.094 -0.082 0.000 1.034 199 V CA -0.532 61.742 62.300 -0.043 0.000 1.045 199 V CB 1.191 32.948 31.823 -0.109 0.000 0.974 199 V HN 0.271 nan 8.190 nan 0.000 0.480 200 P HA 0.259 nan 4.420 nan 0.000 0.237 200 P C -0.451 176.786 177.300 -0.105 0.000 1.788 200 P CA 0.146 63.229 63.100 -0.029 0.000 1.061 200 P CB -0.107 31.625 31.700 0.054 0.000 1.967 201 I N 2.514 122.917 120.570 -0.278 0.000 2.306 201 I HA 0.162 4.360 4.170 0.047 0.000 0.288 201 I C 0.987 176.988 176.117 -0.193 0.000 1.036 201 I CA -0.338 60.710 61.300 -0.420 0.000 1.221 201 I CB 1.210 38.857 38.000 -0.589 0.000 1.385 201 I HN -0.003 nan 8.210 nan 0.000 0.472 202 D N 4.724 125.053 120.400 -0.118 0.000 2.289 202 D HA 0.113 4.781 4.640 0.047 0.000 0.207 202 D C 0.883 176.989 176.300 -0.324 0.000 0.966 202 D CA 0.574 54.491 54.000 -0.138 0.000 0.868 202 D CB 0.812 41.591 40.800 -0.034 0.000 0.943 202 D HN 0.671 nan 8.370 nan 0.000 0.514 203 G N -0.108 108.361 108.800 -0.552 0.000 2.677 203 G HA2 0.567 4.556 3.960 0.047 0.000 0.291 203 G HA3 0.567 4.556 3.960 0.047 0.000 0.291 203 G C -1.481 173.092 174.900 -0.546 0.000 1.435 203 G CA -0.686 43.891 45.100 -0.873 0.000 0.826 203 G HN -0.024 nan 8.290 nan 0.000 0.491 204 I N 0.989 121.411 120.570 -0.247 0.000 2.378 204 I HA 0.512 4.710 4.170 0.047 0.000 0.291 204 I C 0.635 176.887 176.117 0.225 0.000 0.992 204 I CA -0.755 60.563 61.300 0.031 0.000 1.154 204 I CB 2.107 40.112 38.000 0.009 0.000 1.315 204 I HN 0.570 nan 8.210 nan 0.000 0.448 205 G N 3.205 112.216 108.800 0.352 0.000 2.335 205 G HA2 0.402 4.390 3.960 0.047 0.000 0.316 205 G HA3 0.402 4.390 3.960 0.047 0.000 0.316 205 G C -0.787 174.182 174.900 0.116 0.000 1.129 205 G CA -0.283 44.989 45.100 0.286 0.000 0.899 205 G HN 0.478 nan 8.290 nan 0.000 0.448 206 S N 1.751 117.479 115.700 0.046 0.000 2.498 206 S HA 0.199 4.698 4.470 0.047 0.000 0.324 206 S C 1.266 175.817 174.600 -0.083 0.000 1.071 206 S CA -0.584 57.611 58.200 -0.008 0.000 1.113 206 S CB 1.089 64.279 63.200 -0.017 0.000 0.976 206 S HN 0.666 nan 8.310 nan 0.000 0.462 207 Q N 2.250 121.983 119.800 -0.112 0.000 2.077 207 Q HA -0.087 4.282 4.340 0.047 0.000 0.206 207 Q C 0.111 175.855 176.000 -0.426 0.000 0.989 207 Q CA 1.435 57.051 55.803 -0.312 0.000 0.853 207 Q CB -0.283 28.297 28.738 -0.264 0.000 0.907 207 Q HN 0.936 nan 8.270 nan 0.000 0.418 208 T N 0.612 115.013 114.554 -0.255 0.000 3.967 208 T HA -0.130 4.248 4.350 0.047 0.000 0.366 208 T C -0.839 173.701 174.700 -0.267 0.000 0.759 208 T CA 0.261 62.234 62.100 -0.210 0.000 1.971 208 T CB -1.620 67.145 68.868 -0.173 0.000 1.806 208 T HN 0.362 nan 8.240 nan 0.000 0.825 209 H N 1.222 120.248 119.070 -0.073 0.000 2.872 209 H HA 0.455 5.035 4.556 0.040 0.000 0.273 209 H C 0.852 176.144 175.328 -0.061 0.000 1.205 209 H CA -0.288 55.712 56.048 -0.080 0.000 1.342 209 H CB 0.277 29.973 29.762 -0.111 0.000 1.469 209 H HN 0.469 nan 8.280 nan 0.000 0.487 210 L N 1.396 122.626 121.223 0.012 0.000 2.375 210 L HA 0.358 4.726 4.340 0.047 0.000 0.268 210 L C 0.766 177.629 176.870 -0.011 0.000 1.058 210 L CA -0.649 54.176 54.840 -0.024 0.000 0.803 210 L CB 1.382 43.390 42.059 -0.085 0.000 1.212 210 L HN 0.337 nan 8.230 nan 0.000 0.451 211 S N 0.198 115.888 115.700 -0.016 0.000 2.690 211 S HA 0.609 5.108 4.470 0.047 0.000 0.291 211 S C -0.042 174.548 174.600 -0.016 0.000 1.138 211 S CA -0.699 57.497 58.200 -0.006 0.000 1.013 211 S CB 1.765 64.962 63.200 -0.004 0.000 1.053 211 S HN 0.695 nan 8.310 nan 0.000 0.539 212 A N 0.402 123.220 122.820 -0.003 0.000 2.567 212 A HA 0.463 4.811 4.320 0.047 0.000 0.240 212 A C 1.487 179.067 177.584 -0.008 0.000 1.053 212 A CA 0.534 52.569 52.037 -0.002 0.000 0.755 212 A CB -1.241 17.766 19.000 0.011 0.000 0.978 212 A HN 1.801 nan 8.150 nan 0.000 0.507 213 G N 1.293 110.086 108.800 -0.011 0.000 2.225 213 G HA2 -0.308 3.680 3.960 0.047 0.000 0.254 213 G HA3 -0.308 3.680 3.960 0.047 0.000 0.254 213 G C 0.765 175.652 174.900 -0.022 0.000 0.988 213 G CA 0.764 45.857 45.100 -0.012 0.000 0.625 213 G HN 0.811 nan 8.290 nan 0.000 0.527 214 Q N 0.269 120.049 119.800 -0.034 0.000 2.472 214 Q HA 0.217 4.585 4.340 0.047 0.000 0.208 214 Q C 2.642 178.612 176.000 -0.051 0.000 0.958 214 Q CA 0.678 56.455 55.803 -0.044 0.000 0.932 214 Q CB -0.061 28.646 28.738 -0.052 0.000 1.007 214 Q HN 0.581 nan 8.270 nan 0.000 0.508 215 G N 1.235 110.003 108.800 -0.054 0.000 2.442 215 G HA2 -0.286 3.702 3.960 0.047 0.000 0.219 215 G HA3 -0.286 3.702 3.960 0.047 0.000 0.219 215 G C 1.492 176.370 174.900 -0.036 0.000 1.141 215 G CA 0.849 45.915 45.100 -0.056 0.000 0.763 215 G HN 0.421 nan 8.290 nan 0.000 0.554 216 A N 0.929 123.734 122.820 -0.025 0.000 1.908 216 A HA 0.083 4.431 4.320 0.047 0.000 0.218 216 A C 2.706 180.278 177.584 -0.020 0.000 1.181 216 A CA 2.171 54.198 52.037 -0.017 0.000 0.627 216 A CB -1.069 17.924 19.000 -0.011 0.000 0.818 216 A HN 0.574 nan 8.150 nan 0.000 0.445 217 G N -0.787 107.998 108.800 -0.025 0.000 2.448 217 G HA2 -0.061 3.927 3.960 0.047 0.000 0.219 217 G HA3 -0.061 3.927 3.960 0.047 0.000 0.219 217 G C 1.389 176.273 174.900 -0.027 0.000 1.127 217 G CA 1.094 46.179 45.100 -0.025 0.000 0.766 217 G HN 0.353 nan 8.290 nan 0.000 0.552 218 V N 0.934 120.828 119.914 -0.034 0.000 2.594 218 V HA -0.100 4.048 4.120 0.047 0.000 0.253 218 V C 2.802 178.879 176.094 -0.028 0.000 1.069 218 V CA 1.028 63.306 62.300 -0.036 0.000 1.082 218 V CB -0.335 31.461 31.823 -0.046 0.000 0.680 218 V HN 0.372 nan 8.190 nan 0.000 0.469 219 L N -0.583 120.626 121.223 -0.022 0.000 2.187 219 L HA -0.241 4.128 4.340 0.047 0.000 0.213 219 L C 2.471 179.331 176.870 -0.017 0.000 1.100 219 L CA 1.418 56.247 54.840 -0.018 0.000 0.765 219 L CB -0.293 41.759 42.059 -0.013 0.000 0.904 219 L HN 0.379 nan 8.230 nan 0.000 0.437 220 Q N -1.309 118.482 119.800 -0.016 0.000 2.394 220 Q HA 0.152 4.521 4.340 0.047 0.000 0.218 220 Q C 2.284 178.275 176.000 -0.016 0.000 0.907 220 Q CA 0.981 56.776 55.803 -0.015 0.000 0.919 220 Q CB -0.144 28.588 28.738 -0.011 0.000 1.051 220 Q HN 0.362 nan 8.270 nan 0.000 0.538 221 A N 0.473 123.282 122.820 -0.018 0.000 1.898 221 A HA -0.129 4.219 4.320 0.047 0.000 0.216 221 A C 1.924 179.494 177.584 -0.023 0.000 1.181 221 A CA 1.145 53.171 52.037 -0.018 0.000 0.620 221 A CB -0.618 18.370 19.000 -0.019 0.000 0.819 221 A HN 0.332 nan 8.150 nan 0.000 0.442 222 L N 0.218 121.426 121.223 -0.025 0.000 2.017 222 L HA -0.030 4.338 4.340 0.047 0.000 0.208 222 L C -0.806 176.049 176.870 -0.025 0.000 1.073 222 L CA 2.171 56.996 54.840 -0.026 0.000 0.745 222 L CB -1.107 40.935 42.059 -0.029 0.000 0.894 222 L HN 0.158 nan 8.230 nan 0.000 0.432 223 P HA -0.146 nan 4.420 nan 0.000 0.218 223 P C 1.839 179.124 177.300 -0.026 0.000 1.149 223 P CA 0.935 64.022 63.100 -0.023 0.000 0.817 223 P CB -0.010 31.678 31.700 -0.020 0.000 0.785 224 L N -0.894 120.313 121.223 -0.026 0.000 2.056 224 L HA -0.118 4.250 4.340 0.047 0.000 0.207 224 L C 2.109 178.957 176.870 -0.038 0.000 1.078 224 L CA 1.761 56.582 54.840 -0.031 0.000 0.749 224 L CB -1.300 40.742 42.059 -0.029 0.000 0.901 224 L HN -0.118 nan 8.230 nan 0.000 0.433 225 L N -0.540 120.661 121.223 -0.036 0.000 2.083 225 L HA -0.188 4.180 4.340 0.047 0.000 0.209 225 L C 2.585 179.432 176.870 -0.039 0.000 1.083 225 L CA 1.185 56.001 54.840 -0.040 0.000 0.752 225 L CB -0.912 41.129 42.059 -0.031 0.000 0.899 225 L HN 0.391 nan 8.230 nan 0.000 0.433 226 A N -0.148 122.652 122.820 -0.033 0.000 2.121 226 A HA -0.159 4.189 4.320 0.047 0.000 0.218 226 A C 2.410 179.973 177.584 -0.035 0.000 1.154 226 A CA 1.494 53.511 52.037 -0.033 0.000 0.679 226 A CB -0.499 18.485 19.000 -0.027 0.000 0.795 226 A HN 0.526 nan 8.150 nan 0.000 0.458 227 S N -0.393 115.285 115.700 -0.036 0.000 2.555 227 S HA 0.228 4.726 4.470 0.047 0.000 0.230 227 S C 1.714 176.289 174.600 -0.042 0.000 0.978 227 S CA 0.830 59.009 58.200 -0.036 0.000 0.934 227 S CB -0.353 62.825 63.200 -0.036 0.000 0.766 227 S HN 0.767 nan 8.310 nan 0.000 0.533 228 A N 1.143 123.935 122.820 -0.047 0.000 2.119 228 A HA 0.456 4.804 4.320 0.047 0.000 0.217 228 A C 1.926 179.482 177.584 -0.045 0.000 1.153 228 A CA 0.829 52.835 52.037 -0.051 0.000 0.692 228 A CB -1.268 17.699 19.000 -0.054 0.000 0.799 228 A HN 1.574 nan 8.150 nan 0.000 0.458 229 G N -1.048 107.726 108.800 -0.043 0.000 2.157 229 G HA2 -0.225 3.763 3.960 0.047 0.000 0.248 229 G HA3 -0.225 3.763 3.960 0.047 0.000 0.248 229 G C 0.476 175.349 174.900 -0.046 0.000 0.979 229 G CA 0.791 45.868 45.100 -0.039 0.000 0.650 229 G HN 1.447 nan 8.290 nan 0.000 0.529 230 T N -1.390 113.128 114.554 -0.060 0.000 2.898 230 T HA 0.526 4.905 4.350 0.047 0.000 0.301 230 T C -0.616 174.041 174.700 -0.072 0.000 1.049 230 T CA -0.555 61.496 62.100 -0.082 0.000 1.095 230 T CB 1.765 70.557 68.868 -0.126 0.000 0.976 230 T HN -0.049 nan 8.240 nan 0.000 0.539 231 P HA -0.007 nan 4.420 nan 0.000 0.218 231 P C 0.196 177.472 177.300 -0.041 0.000 1.148 231 P CA 1.177 64.251 63.100 -0.043 0.000 0.822 231 P CB 0.176 31.858 31.700 -0.031 0.000 0.784 232 E N -1.660 118.490 120.200 -0.084 0.000 2.416 232 E HA 0.494 4.873 4.350 0.047 0.000 0.273 232 E C -1.260 175.289 176.600 -0.084 0.000 0.935 232 E CA -1.126 55.244 56.400 -0.049 0.000 0.784 232 E CB 2.879 32.594 29.700 0.025 0.000 1.301 232 E HN -0.258 nan 8.360 nan 0.000 0.454 233 V N -2.497 117.431 119.914 0.024 0.000 3.049 233 V HA 1.009 5.157 4.120 0.047 0.000 0.309 233 V C -1.205 174.988 176.094 0.166 0.000 1.148 233 V CA -0.734 61.610 62.300 0.073 0.000 0.990 233 V CB 1.549 33.384 31.823 0.020 0.000 1.039 233 V HN 0.893 nan 8.190 nan 0.000 0.430 234 A N 2.914 125.866 122.820 0.220 0.000 2.604 234 A HA 0.865 5.213 4.320 0.047 0.000 0.295 234 A C -1.215 176.398 177.584 0.048 0.000 1.067 234 A CA -0.675 51.438 52.037 0.126 0.000 0.683 234 A CB 1.591 20.703 19.000 0.188 0.000 1.281 234 A HN 1.049 nan 8.150 nan 0.000 0.407 235 I N 2.124 122.674 120.570 -0.034 0.000 2.312 235 I HA 0.263 4.461 4.170 0.047 0.000 0.291 235 I C 1.473 177.550 176.117 -0.067 0.000 1.031 235 I CA 0.157 61.415 61.300 -0.071 0.000 1.293 235 I CB 1.705 39.641 38.000 -0.107 0.000 1.403 235 I HN 0.885 nan 8.210 nan 0.000 0.484 236 T N 0.718 115.213 114.554 -0.100 0.000 3.015 236 T HA 0.206 4.584 4.350 0.047 0.000 0.250 236 T C 0.736 175.337 174.700 -0.166 0.000 1.057 236 T CA 0.189 62.217 62.100 -0.119 0.000 1.066 236 T CB 0.113 68.887 68.868 -0.156 0.000 0.959 236 T HN 0.580 nan 8.240 nan 0.000 0.488 237 E N 1.055 121.069 120.200 -0.310 0.000 4.120 237 E HA 0.308 4.686 4.350 0.047 0.000 0.202 237 E C -1.139 175.238 176.600 -0.371 0.000 1.067 237 E CA -0.493 55.651 56.400 -0.427 0.000 1.424 237 E CB 0.751 29.760 29.700 -1.153 0.000 1.164 237 E HN 0.218 nan 8.360 nan 0.000 0.439 238 L N 2.868 124.024 121.223 -0.111 0.000 2.513 238 L HA 0.126 4.494 4.340 0.047 0.000 0.272 238 L C -0.636 176.306 176.870 0.120 0.000 1.187 238 L CA 0.759 55.569 54.840 -0.049 0.000 0.895 238 L CB 0.076 42.160 42.059 0.042 0.000 1.147 238 L HN 0.188 nan 8.230 nan 0.000 0.483 239 D N 3.113 123.550 120.400 0.061 0.000 2.654 239 D HA 0.527 5.195 4.640 0.047 0.000 0.231 239 D C -1.501 174.804 176.300 0.007 0.000 1.239 239 D CA -0.566 53.535 54.000 0.168 0.000 0.790 239 D CB 1.437 42.413 40.800 0.294 0.000 1.480 239 D HN 0.248 nan 8.370 nan 0.000 0.442 240 V N 0.253 120.159 119.914 -0.013 0.000 2.524 240 V HA 0.755 4.903 4.120 0.047 0.000 0.297 240 V C 0.246 176.366 176.094 0.043 0.000 1.035 240 V CA -1.069 61.181 62.300 -0.083 0.000 0.867 240 V CB 1.415 33.040 31.823 -0.329 0.000 1.004 240 V HN 1.000 nan 8.190 nan 0.000 0.426 241 A N 3.435 126.280 122.820 0.041 0.000 2.548 241 A HA 0.503 4.852 4.320 0.047 0.000 0.247 241 A C 1.590 179.209 177.584 0.059 0.000 1.067 241 A CA 1.107 53.179 52.037 0.057 0.000 0.757 241 A CB -0.510 18.514 19.000 0.040 0.000 0.996 241 A HN 2.332 nan 8.150 nan 0.000 0.504 242 G N 1.649 110.496 108.800 0.078 0.000 2.268 242 G HA2 0.109 4.098 3.960 0.047 0.000 0.240 242 G HA3 0.109 4.098 3.960 0.047 0.000 0.240 242 G C 1.128 176.095 174.900 0.112 0.000 1.010 242 G CA 1.030 46.176 45.100 0.076 0.000 0.618 242 G HN 2.653 nan 8.290 nan 0.000 0.516 243 A N -0.973 121.948 122.820 0.169 0.000 2.783 243 A HA 0.047 4.395 4.320 0.047 0.000 0.292 243 A C 1.246 178.987 177.584 0.262 0.000 1.495 243 A CA 1.934 54.158 52.037 0.311 0.000 0.787 243 A CB -1.969 17.190 19.000 0.265 0.000 1.017 243 A HN 2.464 nan 8.150 nan 0.000 0.516 244 S N -0.448 115.359 115.700 0.178 0.000 2.549 244 S HA 0.397 4.895 4.470 0.047 0.000 0.286 244 S C -0.492 174.220 174.600 0.186 0.000 1.314 244 S CA -0.488 57.792 58.200 0.134 0.000 1.062 244 S CB 0.625 63.871 63.200 0.077 0.000 0.865 244 S HN 0.296 nan 8.310 nan 0.000 0.498 245 P HA -0.055 nan 4.420 nan 0.000 0.218 245 P C 1.378 178.751 177.300 0.122 0.000 1.148 245 P CA 1.170 64.347 63.100 0.128 0.000 0.822 245 P CB -0.070 31.666 31.700 0.061 0.000 0.784 246 T N -0.739 113.865 114.554 0.083 0.000 2.708 246 T HA -0.155 4.224 4.350 0.047 0.000 0.266 246 T C 1.383 176.114 174.700 0.053 0.000 1.037 246 T CA 1.561 63.694 62.100 0.056 0.000 1.146 246 T CB -0.925 67.964 68.868 0.036 0.000 0.865 246 T HN 0.185 nan 8.240 nan 0.000 0.435 247 D N -0.028 120.399 120.400 0.045 0.000 2.097 247 D HA -0.048 4.620 4.640 0.047 0.000 0.197 247 D C 1.961 178.248 176.300 -0.022 0.000 0.984 247 D CA 1.075 55.065 54.000 -0.017 0.000 0.826 247 D CB -0.300 40.454 40.800 -0.076 0.000 0.973 247 D HN 0.374 nan 8.370 nan 0.000 0.460 248 Y N 1.163 121.487 120.300 0.039 0.000 2.181 248 Y HA -0.169 4.408 4.550 0.045 0.000 0.288 248 Y C 2.555 178.484 175.900 0.049 0.000 1.146 248 Y CA 0.604 58.738 58.100 0.057 0.000 1.164 248 Y CB -0.506 37.995 38.460 0.069 0.000 0.982 248 Y HN -0.189 nan 8.280 nan 0.000 0.515 249 V N 0.261 120.289 119.914 0.190 0.000 2.427 249 V HA -0.283 3.865 4.120 0.047 0.000 0.248 249 V C 1.992 178.128 176.094 0.070 0.000 1.051 249 V CA 1.831 64.197 62.300 0.111 0.000 1.048 249 V CB -0.564 31.301 31.823 0.069 0.000 0.666 249 V HN 0.446 nan 8.190 nan 0.000 0.456 250 N N 0.215 118.943 118.700 0.048 0.000 2.120 250 N HA -0.122 4.646 4.740 0.047 0.000 0.188 250 N C 1.760 177.275 175.510 0.008 0.000 1.024 250 N CA 1.339 54.400 53.050 0.018 0.000 0.852 250 N CB -0.373 38.115 38.487 0.001 0.000 1.003 250 N HN 0.350 nan 8.380 nan 0.000 0.424 251 V N 0.536 120.454 119.914 0.007 0.000 2.358 251 V HA -0.139 4.009 4.120 0.047 0.000 0.246 251 V C 2.409 178.507 176.094 0.006 0.000 1.047 251 V CA 1.025 63.319 62.300 -0.011 0.000 1.035 251 V CB -0.437 31.364 31.823 -0.037 0.000 0.658 251 V HN 0.050 nan 8.190 nan 0.000 0.452 252 V N 0.701 120.650 119.914 0.058 0.000 2.343 252 V HA -0.241 3.907 4.120 0.047 0.000 0.247 252 V C 2.342 178.448 176.094 0.019 0.000 1.051 252 V CA 2.135 64.468 62.300 0.055 0.000 1.036 252 V CB -0.862 31.043 31.823 0.136 0.000 0.654 252 V HN 0.559 nan 8.190 nan 0.000 0.451 253 N N 0.512 119.225 118.700 0.022 0.000 2.166 253 N HA -0.110 4.658 4.740 0.047 0.000 0.186 253 N C 1.875 177.381 175.510 -0.007 0.000 1.019 253 N CA 1.585 54.640 53.050 0.008 0.000 0.856 253 N CB -0.525 37.968 38.487 0.010 0.000 0.993 253 N HN 0.497 nan 8.380 nan 0.000 0.426 254 A N 0.308 123.121 122.820 -0.012 0.000 1.908 254 A HA -0.180 4.168 4.320 0.047 0.000 0.218 254 A C 2.689 180.255 177.584 -0.030 0.000 1.181 254 A CA 1.545 53.570 52.037 -0.021 0.000 0.627 254 A CB -1.223 17.761 19.000 -0.027 0.000 0.818 254 A HN 0.487 nan 8.150 nan 0.000 0.445 255 c N -0.557 118.019 118.600 -0.040 0.000 2.446 255 c HA 0.035 4.633 4.570 0.047 0.000 0.277 255 c C 2.615 176.678 174.090 -0.046 0.000 1.275 255 c CA 1.007 57.302 56.329 -0.057 0.000 1.727 255 c CB -1.557 40.896 42.510 -0.095 0.000 2.010 255 c HN 0.586 nan 8.230 nan 0.000 0.486 256 L N 0.968 122.171 121.223 -0.033 0.000 2.131 256 L HA -0.134 4.234 4.340 0.047 0.000 0.210 256 L C 2.191 179.049 176.870 -0.019 0.000 1.092 256 L CA 1.915 56.741 54.840 -0.023 0.000 0.759 256 L CB -0.827 41.226 42.059 -0.010 0.000 0.903 256 L HN 0.525 nan 8.230 nan 0.000 0.435 257 N N -1.084 117.605 118.700 -0.018 0.000 2.457 257 N HA -0.023 4.745 4.740 0.047 0.000 0.180 257 N C 0.028 175.527 175.510 -0.018 0.000 1.050 257 N CA -0.001 53.039 53.050 -0.016 0.000 0.906 257 N CB 0.478 38.956 38.487 -0.014 0.000 0.968 257 N HN 0.024 nan 8.380 nan 0.000 0.445 258 V N 1.691 121.591 119.914 -0.023 0.000 2.350 258 V HA 0.060 4.208 4.120 0.047 0.000 0.276 258 V C 0.912 176.992 176.094 -0.023 0.000 1.028 258 V CA -0.289 61.998 62.300 -0.023 0.000 0.860 258 V CB 1.495 33.303 31.823 -0.025 0.000 0.990 258 V HN 0.042 nan 8.190 nan 0.000 0.453 259 Q N 4.350 124.138 119.800 -0.019 0.000 2.112 259 Q HA -0.192 4.176 4.340 0.047 0.000 0.206 259 Q C 2.080 178.071 176.000 -0.016 0.000 0.987 259 Q CA 2.453 58.246 55.803 -0.016 0.000 0.858 259 Q CB -0.131 28.599 28.738 -0.012 0.000 0.905 259 Q HN 0.927 nan 8.270 nan 0.000 0.420 260 S N -1.823 113.868 115.700 -0.016 0.000 2.603 260 S HA 0.036 4.535 4.470 0.047 0.000 0.220 260 S C 0.801 175.396 174.600 -0.008 0.000 0.967 260 S CA 0.066 58.260 58.200 -0.011 0.000 0.920 260 S CB -0.717 62.473 63.200 -0.017 0.000 0.773 260 S HN 0.434 nan 8.310 nan 0.000 0.529 261 c N 3.612 122.198 118.600 -0.022 0.000 2.540 261 c HA 0.475 5.073 4.570 0.047 0.000 0.377 261 c C 1.976 176.027 174.090 -0.066 0.000 1.274 261 c CA -0.268 56.039 56.329 -0.035 0.000 1.718 261 c CB -1.040 41.438 42.510 -0.054 0.000 2.391 261 c HN 0.536 nan 8.230 nan 0.000 0.565 262 V N 5.011 124.889 119.914 -0.060 0.000 3.052 262 V HA 0.511 4.659 4.120 0.047 0.000 0.254 262 V C 1.057 176.904 176.094 -0.412 0.000 1.100 262 V CA 1.257 63.483 62.300 -0.122 0.000 1.112 262 V CB -1.038 30.799 31.823 0.024 0.000 0.738 262 V HN 1.194 nan 8.190 nan 0.000 0.469 263 G N -0.723 107.764 108.800 -0.523 0.000 2.342 263 G HA2 0.577 4.565 3.960 0.047 0.000 0.297 263 G HA3 0.577 4.565 3.960 0.047 0.000 0.297 263 G C -1.872 172.686 174.900 -0.571 0.000 1.313 263 G CA -0.616 43.937 45.100 -0.911 0.000 0.830 263 G HN 0.204 nan 8.290 nan 0.000 0.506 264 I N 0.144 120.371 120.570 -0.570 0.000 2.647 264 I HA 0.550 4.748 4.170 0.047 0.000 0.295 264 I C -0.604 175.421 176.117 -0.154 0.000 1.078 264 I CA -0.707 60.343 61.300 -0.416 0.000 1.048 264 I CB 2.880 40.384 38.000 -0.827 0.000 1.239 264 I HN 0.387 nan 8.210 nan 0.000 0.421 265 T N 4.806 119.370 114.554 0.017 0.000 2.841 265 T HA 0.457 4.835 4.350 0.047 0.000 0.285 265 T C -0.374 174.421 174.700 0.159 0.000 0.991 265 T CA -0.572 61.611 62.100 0.139 0.000 0.966 265 T CB 1.634 70.580 68.868 0.130 0.000 0.962 265 T HN 0.370 nan 8.240 nan 0.000 0.438 266 V N 0.975 121.028 119.914 0.231 0.000 2.567 266 V HA 0.473 4.621 4.120 0.047 0.000 0.289 266 V C 0.192 176.424 176.094 0.229 0.000 1.049 266 V CA -1.106 61.364 62.300 0.283 0.000 0.969 266 V CB 1.301 33.360 31.823 0.393 0.000 0.995 266 V HN 1.001 nan 8.190 nan 0.000 0.471 267 W N 5.192 126.496 121.300 0.006 0.000 1.438 267 W HA 0.536 5.207 4.660 0.018 0.000 0.455 267 W C 0.636 177.152 176.519 -0.006 0.000 0.656 267 W CA 0.743 58.059 57.345 -0.050 0.000 2.049 267 W CB 0.058 29.491 29.460 -0.044 0.000 1.683 267 W HN 1.260 nan 8.180 nan 0.000 0.228 268 G N 0.144 108.833 108.800 -0.185 0.000 2.392 268 G HA2 -0.137 3.851 3.960 0.047 0.000 0.677 268 G HA3 -0.137 3.851 3.960 0.047 0.000 0.677 268 G C -0.566 174.302 174.900 -0.053 0.000 1.334 268 G CA -0.642 44.367 45.100 -0.153 0.000 0.961 268 G HN 0.063 nan 8.290 nan 0.000 0.616 269 V N 0.666 120.559 119.914 -0.035 0.000 2.502 269 V HA 0.606 4.755 4.120 0.047 0.000 0.234 269 V C 1.839 178.034 176.094 0.168 0.000 1.072 269 V CA 2.159 64.481 62.300 0.038 0.000 1.094 269 V CB -0.432 31.366 31.823 -0.042 0.000 0.761 269 V HN 1.915 nan 8.190 nan 0.000 0.489 270 A N -0.113 122.760 122.820 0.088 0.000 2.312 270 A HA 0.397 4.746 4.320 0.047 0.000 0.326 270 A C 0.770 178.353 177.584 -0.001 0.000 1.172 270 A CA -0.353 51.688 52.037 0.007 0.000 0.821 270 A CB 0.584 19.387 19.000 -0.330 0.000 1.166 270 A HN 0.374 nan 8.150 nan 0.000 0.493 271 D N 2.139 122.545 120.400 0.010 0.000 2.154 271 D HA -0.172 4.496 4.640 0.047 0.000 0.190 271 D C -0.766 175.541 176.300 0.012 0.000 1.003 271 D CA 2.322 56.340 54.000 0.030 0.000 0.849 271 D CB -1.445 39.367 40.800 0.019 0.000 0.942 271 D HN 0.422 nan 8.370 nan 0.000 0.446 272 P HA -0.092 nan 4.420 nan 0.000 0.217 272 P C 0.591 177.888 177.300 -0.005 0.000 1.148 272 P CA 1.235 64.313 63.100 -0.036 0.000 0.828 272 P CB 0.033 31.682 31.700 -0.084 0.000 0.783 273 D N -1.550 118.853 120.400 0.004 0.000 2.339 273 D HA 0.033 4.702 4.640 0.047 0.000 0.217 273 D C 0.671 177.040 176.300 0.115 0.000 1.050 273 D CA 0.406 54.429 54.000 0.038 0.000 0.856 273 D CB -0.096 40.722 40.800 0.029 0.000 0.922 273 D HN 0.118 nan 8.370 nan 0.000 0.518 274 S N -0.372 115.412 115.700 0.140 0.000 2.585 274 S HA 0.005 4.503 4.470 0.047 0.000 0.273 274 S C 0.700 175.497 174.600 0.329 0.000 1.339 274 S CA -0.547 57.804 58.200 0.251 0.000 1.028 274 S CB 0.802 64.127 63.200 0.208 0.000 0.906 274 S HN 0.100 nan 8.310 nan 0.000 0.528 275 W N 2.862 124.237 121.300 0.125 0.000 2.825 275 W HA 0.213 4.903 4.660 0.050 0.000 0.243 275 W C 1.404 177.958 176.519 0.059 0.000 1.293 275 W CA -0.076 57.332 57.345 0.104 0.000 1.403 275 W CB -0.302 29.253 29.460 0.158 0.000 1.134 275 W HN 0.595 nan 8.180 nan 0.000 0.666 276 R N -0.645 120.016 120.500 0.269 0.000 2.734 276 R HA 0.354 4.722 4.340 0.047 0.000 0.395 276 R C 1.493 177.868 176.300 0.124 0.000 1.096 276 R CA 0.290 56.485 56.100 0.158 0.000 1.071 276 R CB 0.073 30.454 30.300 0.136 0.000 1.348 276 R HN -0.088 nan 8.270 nan 0.000 0.600 277 A N 1.139 124.026 122.820 0.111 0.000 1.958 277 A HA -0.275 4.074 4.320 0.047 0.000 0.221 277 A C 2.153 179.771 177.584 0.057 0.000 1.178 277 A CA 2.419 54.502 52.037 0.077 0.000 0.642 277 A CB -0.413 18.616 19.000 0.049 0.000 0.816 277 A HN 0.486 nan 8.150 nan 0.000 0.453 278 S N -0.493 115.236 115.700 0.048 0.000 2.442 278 S HA -0.139 4.359 4.470 0.047 0.000 0.236 278 S C 1.564 176.189 174.600 0.043 0.000 1.007 278 S CA 1.807 60.029 58.200 0.037 0.000 0.965 278 S CB -1.168 62.050 63.200 0.029 0.000 0.773 278 S HN 0.902 nan 8.310 nan 0.000 0.504 279 T N -0.761 113.827 114.554 0.057 0.000 3.122 279 T HA 0.186 4.565 4.350 0.047 0.000 0.250 279 T C 0.718 175.462 174.700 0.075 0.000 1.067 279 T CA 0.408 62.544 62.100 0.061 0.000 0.966 279 T CB -1.102 67.804 68.868 0.065 0.000 1.002 279 T HN 0.843 nan 8.240 nan 0.000 0.542 280 T N 1.054 115.652 114.554 0.074 0.000 3.290 280 T HA -0.114 4.265 4.350 0.047 0.000 0.422 280 T C -1.143 173.627 174.700 0.117 0.000 0.771 280 T CA 0.638 62.786 62.100 0.080 0.000 2.100 280 T CB -1.629 67.273 68.868 0.057 0.000 1.676 280 T HN 0.429 nan 8.240 nan 0.000 0.613 281 P HA 0.314 nan 4.420 nan 0.000 0.255 281 P C 0.702 178.187 177.300 0.308 0.000 1.248 281 P CA -0.234 62.991 63.100 0.209 0.000 0.807 281 P CB 0.416 32.226 31.700 0.184 0.000 1.150 282 L N -0.848 120.523 121.223 0.246 0.000 2.492 282 L HA 0.352 4.721 4.340 0.047 0.000 0.263 282 L C 1.994 178.946 176.870 0.137 0.000 1.062 282 L CA -1.045 53.949 54.840 0.257 0.000 0.817 282 L CB 0.483 42.676 42.059 0.222 0.000 1.441 282 L HN -0.269 nan 8.230 nan 0.000 0.493 283 L N -0.504 120.784 121.223 0.108 0.000 2.529 283 L HA 0.175 4.543 4.340 0.047 0.000 0.223 283 L C -0.495 176.199 176.870 -0.294 0.000 1.113 283 L CA 0.403 55.185 54.840 -0.097 0.000 0.861 283 L CB 0.078 42.134 42.059 -0.004 0.000 1.012 283 L HN 0.241 nan 8.230 nan 0.000 0.461 284 F N -0.173 119.792 119.950 0.025 0.000 2.551 284 F HA 0.284 4.838 4.527 0.046 0.000 0.316 284 F C 0.272 176.041 175.800 -0.052 0.000 1.089 284 F CA -1.709 56.280 58.000 -0.018 0.000 0.915 284 F CB 1.254 40.266 39.000 0.020 0.000 1.186 284 F HN -0.093 nan 8.300 nan 0.000 0.456 285 D N 0.474 120.916 120.400 0.070 0.000 2.478 285 D HA 0.270 4.938 4.640 0.047 0.000 0.274 285 D C 1.517 177.733 176.300 -0.140 0.000 1.234 285 D CA -0.375 53.614 54.000 -0.019 0.000 1.069 285 D CB -0.003 40.786 40.800 -0.020 0.000 1.113 285 D HN 0.582 nan 8.370 nan 0.000 0.571 286 G N -1.201 107.511 108.800 -0.148 0.000 2.462 286 G HA2 -0.287 3.702 3.960 0.047 0.000 0.220 286 G HA3 -0.287 3.702 3.960 0.047 0.000 0.220 286 G C 0.862 175.571 174.900 -0.317 0.000 1.121 286 G CA 0.534 45.490 45.100 -0.239 0.000 0.758 286 G HN 0.641 nan 8.290 nan 0.000 0.559 287 N N -0.565 118.041 118.700 -0.157 0.000 2.276 287 N HA 0.295 5.063 4.740 0.047 0.000 0.212 287 N C -0.280 175.318 175.510 0.145 0.000 1.127 287 N CA -0.484 52.559 53.050 -0.011 0.000 0.834 287 N CB 0.059 38.571 38.487 0.042 0.000 1.014 287 N HN 0.196 nan 8.380 nan 0.000 0.491 288 F N -0.674 119.317 119.950 0.067 0.000 3.057 288 F HA -0.274 4.280 4.527 0.045 0.000 0.287 288 F C -0.163 175.754 175.800 0.194 0.000 0.834 288 F CA 0.093 58.148 58.000 0.092 0.000 1.147 288 F CB -1.869 37.124 39.000 -0.011 0.000 1.245 288 F HN 0.222 nan 8.300 nan 0.000 0.509 289 N N 1.931 120.790 118.700 0.264 0.000 2.473 289 N HA 0.321 5.089 4.740 0.047 0.000 0.291 289 N C -2.407 173.147 175.510 0.074 0.000 1.083 289 N CA -1.553 51.604 53.050 0.178 0.000 0.951 289 N CB 1.058 39.586 38.487 0.068 0.000 1.164 289 N HN -0.098 nan 8.380 nan 0.000 0.480 290 P HA 0.121 nan 4.420 nan 0.000 0.271 290 P C -0.411 176.695 177.300 -0.324 0.000 1.216 290 P CA 0.082 62.786 63.100 -0.660 0.000 0.771 290 P CB 1.197 32.474 31.700 -0.705 0.000 0.864 291 K N 4.094 124.300 120.400 -0.323 0.000 2.098 291 K HA 0.261 4.609 4.320 0.047 0.000 0.244 291 K C -1.530 175.011 176.600 -0.098 0.000 1.014 291 K CA -1.819 54.379 56.287 -0.149 0.000 0.917 291 K CB -0.170 32.261 32.500 -0.115 0.000 1.072 291 K HN 0.164 nan 8.250 nan 0.000 0.477 292 P HA -0.260 nan 4.420 nan 0.000 0.217 292 P C 0.742 178.018 177.300 -0.040 0.000 1.151 292 P CA 1.551 64.633 63.100 -0.031 0.000 0.849 292 P CB 0.101 31.795 31.700 -0.010 0.000 0.787 293 A N -1.698 121.087 122.820 -0.059 0.000 1.933 293 A HA -0.243 4.105 4.320 0.047 0.000 0.218 293 A C 2.259 179.733 177.584 -0.183 0.000 1.175 293 A CA 1.501 53.478 52.037 -0.099 0.000 0.628 293 A CB -1.860 17.042 19.000 -0.162 0.000 0.814 293 A HN 0.183 nan 8.150 nan 0.000 0.444 294 Y N 1.498 121.604 120.300 -0.323 0.000 2.145 294 Y HA -0.219 4.358 4.550 0.046 0.000 0.286 294 Y C 2.186 177.942 175.900 -0.239 0.000 1.145 294 Y CA 2.150 60.037 58.100 -0.354 0.000 1.148 294 Y CB -0.178 37.971 38.460 -0.518 0.000 0.981 294 Y HN 0.349 nan 8.280 nan 0.000 0.507 295 N N 0.419 119.110 118.700 -0.015 0.000 2.223 295 N HA -0.158 4.611 4.740 0.047 0.000 0.185 295 N C 1.925 177.380 175.510 -0.091 0.000 1.016 295 N CA 1.301 54.332 53.050 -0.032 0.000 0.863 295 N CB -0.701 37.786 38.487 0.000 0.000 0.983 295 N HN 0.513 nan 8.380 nan 0.000 0.429 296 A N 1.191 123.961 122.820 -0.084 0.000 1.930 296 A HA -0.016 4.332 4.320 0.047 0.000 0.217 296 A C 2.313 179.848 177.584 -0.081 0.000 1.175 296 A CA 0.735 52.738 52.037 -0.058 0.000 0.627 296 A CB -0.528 18.461 19.000 -0.019 0.000 0.815 296 A HN 0.183 nan 8.150 nan 0.000 0.443 297 I N -0.605 119.875 120.570 -0.150 0.000 2.252 297 I HA -0.192 4.006 4.170 0.047 0.000 0.245 297 I C 2.342 178.343 176.117 -0.193 0.000 1.102 297 I CA 0.942 62.151 61.300 -0.153 0.000 1.385 297 I CB -0.313 37.544 38.000 -0.240 0.000 1.064 297 I HN 0.142 nan 8.210 nan 0.000 0.414 298 V N 0.523 120.261 119.914 -0.294 0.000 2.287 298 V HA -0.312 3.837 4.120 0.047 0.000 0.248 298 V C 2.528 178.554 176.094 -0.113 0.000 1.053 298 V CA 1.899 64.062 62.300 -0.229 0.000 1.027 298 V CB -0.704 30.991 31.823 -0.214 0.000 0.646 298 V HN 0.508 nan 8.190 nan 0.000 0.447 299 Q N -0.094 119.655 119.800 -0.086 0.000 2.124 299 Q HA -0.262 4.107 4.340 0.047 0.000 0.202 299 Q C 2.022 178.000 176.000 -0.036 0.000 0.977 299 Q CA 2.295 58.069 55.803 -0.048 0.000 0.850 299 Q CB -0.353 28.363 28.738 -0.035 0.000 0.901 299 Q HN 0.759 nan 8.270 nan 0.000 0.429 300 D N -0.325 120.054 120.400 -0.036 0.000 2.144 300 D HA -0.103 4.565 4.640 0.047 0.000 0.200 300 D C 1.942 178.234 176.300 -0.014 0.000 0.978 300 D CA 0.844 54.834 54.000 -0.016 0.000 0.833 300 D CB -0.062 40.736 40.800 -0.004 0.000 0.961 300 D HN 0.272 nan 8.370 nan 0.000 0.470 301 L N -0.137 121.071 121.223 -0.025 0.000 2.341 301 L HA 0.077 4.446 4.340 0.047 0.000 0.214 301 L C 1.014 177.873 176.870 -0.018 0.000 1.115 301 L CA 0.220 55.050 54.840 -0.016 0.000 0.820 301 L CB -0.248 41.799 42.059 -0.021 0.000 0.944 301 L HN 0.053 nan 8.230 nan 0.000 0.452 302 Q N 0.465 120.250 119.800 -0.025 0.000 2.421 302 Q HA 0.442 4.810 4.340 0.047 0.000 0.255 302 Q C 0.067 176.060 176.000 -0.012 0.000 1.013 302 Q CA 0.435 56.226 55.803 -0.020 0.000 0.895 302 Q CB 0.781 29.505 28.738 -0.022 0.000 1.271 302 Q HN 0.325 nan 8.270 nan 0.000 0.460 303 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 303 Q HA 0.000 4.368 4.340 0.047 0.000 0.214 303 Q CA 0.000 nan 55.803 nan 0.000 1.022 303 Q CB 0.000 nan 28.738 nan 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481