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 1goq_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 0.012 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.882 19.000 -0.196 0.000 0.831 3 A N 0.434 123.264 122.820 0.017 0.000 1.978 3 A HA 0.086 4.407 4.320 0.002 0.000 0.220 3 A C 0.910 178.512 177.584 0.031 0.000 1.170 3 A CA 1.494 53.543 52.037 0.021 0.000 0.636 3 A CB -0.182 18.828 19.000 0.016 0.000 0.810 3 A HN 0.696 nan 8.150 nan 0.000 0.448 4 Q N 0.078 119.915 119.800 0.062 0.000 2.322 4 Q HA 0.382 4.724 4.340 0.002 0.000 0.265 4 Q C -0.951 175.091 176.000 0.070 0.000 0.985 4 Q CA -0.164 55.670 55.803 0.051 0.000 0.849 4 Q CB 1.640 30.400 28.738 0.036 0.000 1.274 4 Q HN 0.259 nan 8.270 nan 0.000 0.449 5 S N 1.795 117.494 115.700 -0.002 0.000 2.439 5 S HA 0.157 4.629 4.470 0.002 0.000 0.282 5 S C 1.302 175.811 174.600 -0.151 0.000 1.170 5 S CA -0.606 57.559 58.200 -0.059 0.000 1.054 5 S CB 0.320 63.494 63.200 -0.044 0.000 0.956 5 S HN 0.467 nan 8.310 nan 0.000 0.490 6 V N 2.867 122.582 119.914 -0.332 0.000 2.594 6 V HA -0.055 4.066 4.120 0.002 0.000 0.253 6 V C 1.850 177.821 176.094 -0.205 0.000 1.069 6 V CA 2.103 64.119 62.300 -0.473 0.000 1.082 6 V CB -1.125 30.049 31.823 -1.082 0.000 0.680 6 V HN 0.861 nan 8.190 nan 0.000 0.469 7 D N -0.082 120.244 120.400 -0.124 0.000 2.123 7 D HA -0.189 4.452 4.640 0.002 0.000 0.200 7 D C 2.285 178.634 176.300 0.082 0.000 0.976 7 D CA 1.513 55.584 54.000 0.118 0.000 0.831 7 D CB -0.158 40.741 40.800 0.165 0.000 0.974 7 D HN 0.536 nan 8.370 nan 0.000 0.469 8 Q N -0.474 119.338 119.800 0.021 0.000 2.079 8 Q HA -0.086 4.255 4.340 0.002 0.000 0.200 8 Q C 2.362 178.372 176.000 0.017 0.000 0.974 8 Q CA 0.850 56.667 55.803 0.023 0.000 0.840 8 Q CB 0.011 28.752 28.738 0.005 0.000 0.898 8 Q HN 0.398 nan 8.270 nan 0.000 0.430 9 L N -0.002 121.217 121.223 -0.006 0.000 2.093 9 L HA -0.173 4.168 4.340 0.002 0.000 0.208 9 L C 2.335 179.219 176.870 0.024 0.000 1.085 9 L CA 0.743 55.579 54.840 -0.007 0.000 0.755 9 L CB -0.222 41.810 42.059 -0.044 0.000 0.904 9 L HN 0.280 nan 8.230 nan 0.000 0.435 10 I N -0.346 120.263 120.570 0.064 0.000 2.493 10 I HA -0.281 3.890 4.170 0.002 0.000 0.254 10 I C 2.444 178.594 176.117 0.055 0.000 1.160 10 I CA 1.255 62.608 61.300 0.089 0.000 1.445 10 I CB 0.074 38.186 38.000 0.186 0.000 1.086 10 I HN 0.176 nan 8.210 nan 0.000 0.433 11 K N 0.438 120.874 120.400 0.061 0.000 2.097 11 K HA -0.084 4.237 4.320 0.002 0.000 0.205 11 K C 2.017 178.636 176.600 0.031 0.000 1.050 11 K CA 1.281 57.598 56.287 0.049 0.000 0.938 11 K CB -0.168 32.368 32.500 0.059 0.000 0.718 11 K HN 0.374 nan 8.250 nan 0.000 0.442 12 A N 0.846 123.681 122.820 0.025 0.000 2.121 12 A HA -0.085 4.236 4.320 0.002 0.000 0.218 12 A C 1.633 179.225 177.584 0.013 0.000 1.154 12 A CA 1.049 53.095 52.037 0.016 0.000 0.679 12 A CB -0.101 18.906 19.000 0.010 0.000 0.795 12 A HN 0.088 nan 8.150 nan 0.000 0.458 13 R N -1.406 119.103 120.500 0.015 0.000 2.300 13 R HA 0.148 4.489 4.340 0.002 0.000 0.199 13 R C 1.265 177.569 176.300 0.007 0.000 0.920 13 R CA 0.753 56.859 56.100 0.010 0.000 1.046 13 R CB -0.327 29.980 30.300 0.012 0.000 0.984 13 R HN 0.809 nan 8.270 nan 0.000 0.493 14 G N 0.851 109.657 108.800 0.010 0.000 2.163 14 G HA2 -0.198 3.763 3.960 0.002 0.000 0.213 14 G HA3 -0.198 3.763 3.960 0.002 0.000 0.213 14 G C 0.079 174.980 174.900 0.001 0.000 0.991 14 G CA -0.293 44.811 45.100 0.007 0.000 0.653 14 G HN 0.072 nan 8.290 nan 0.000 0.518 15 K N -0.036 120.360 120.400 -0.006 0.000 2.148 15 K HA 0.708 5.029 4.320 0.002 0.000 0.239 15 K C 1.619 178.209 176.600 -0.016 0.000 1.018 15 K CA -0.228 56.038 56.287 -0.036 0.000 0.923 15 K CB 1.203 33.658 32.500 -0.075 0.000 1.117 15 K HN 0.057 nan 8.250 nan 0.000 0.477 16 V N -0.221 119.661 119.914 -0.054 0.000 2.500 16 V HA -0.023 4.098 4.120 0.002 0.000 0.243 16 V C 0.089 176.277 176.094 0.156 0.000 1.039 16 V CA 1.146 63.480 62.300 0.057 0.000 1.053 16 V CB -0.545 31.364 31.823 0.143 0.000 0.695 16 V HN 0.782 nan 8.190 nan 0.000 0.463 17 Y N -3.028 117.316 120.300 0.072 0.000 2.741 17 Y HA 0.645 5.197 4.550 0.004 0.000 0.339 17 Y C -1.591 174.403 175.900 0.156 0.000 1.226 17 Y CA -2.558 55.615 58.100 0.120 0.000 1.072 17 Y CB 1.238 39.760 38.460 0.104 0.000 1.331 17 Y HN -0.098 nan 8.280 nan 0.000 0.453 18 F N 1.496 121.669 119.950 0.371 0.000 2.579 18 F HA 0.796 5.325 4.527 0.004 0.000 0.325 18 F C 0.015 176.164 175.800 0.583 0.000 1.162 18 F CA -0.433 57.789 58.000 0.370 0.000 0.946 18 F CB 1.602 40.734 39.000 0.220 0.000 1.211 18 F HN 1.016 nan 8.300 nan 0.000 0.447 19 G N 3.072 112.364 108.800 0.821 0.000 3.211 19 G HA2 0.702 4.664 3.960 0.002 0.000 0.262 19 G HA3 0.702 4.664 3.960 0.002 0.000 0.262 19 G C -2.037 172.978 174.900 0.193 0.000 1.352 19 G CA -0.864 44.543 45.100 0.511 0.000 1.004 19 G HN 0.668 nan 8.290 nan 0.000 0.559 20 V N -1.346 118.492 119.914 -0.126 0.000 3.178 20 V HA 0.773 4.894 4.120 0.002 0.000 0.302 20 V C -0.468 175.462 176.094 -0.273 0.000 1.262 20 V CA -0.202 61.924 62.300 -0.291 0.000 1.030 20 V CB 1.803 33.185 31.823 -0.734 0.000 1.074 20 V HN 1.591 nan 8.190 nan 0.000 0.438 21 A N 2.592 125.196 122.820 -0.361 0.000 2.302 21 A HA 0.896 5.218 4.320 0.002 0.000 0.285 21 A C 0.093 177.372 177.584 -0.509 0.000 1.105 21 A CA 0.541 52.216 52.037 -0.603 0.000 0.816 21 A CB 1.376 19.556 19.000 -1.366 0.000 1.067 21 A HN 1.510 nan 8.150 nan 0.000 0.489 22 T N -0.422 113.859 114.554 -0.455 0.000 2.654 22 T HA 0.538 4.889 4.350 0.002 0.000 0.303 22 T C -2.198 172.318 174.700 -0.307 0.000 1.656 22 T CA -0.398 61.480 62.100 -0.369 0.000 0.971 22 T CB 1.363 70.013 68.868 -0.363 0.000 1.811 22 T HN 0.785 nan 8.240 nan 0.000 0.483 23 D N -0.331 119.902 120.400 -0.278 0.000 2.764 23 D HA 0.218 4.859 4.640 0.002 0.000 0.293 23 D C 0.328 176.467 176.300 -0.268 0.000 1.287 23 D CA -0.401 53.467 54.000 -0.220 0.000 0.768 23 D CB 1.576 42.273 40.800 -0.172 0.000 1.288 23 D HN 0.612 nan 8.370 nan 0.000 0.426 24 Q N 0.774 120.391 119.800 -0.305 0.000 2.133 24 Q HA -0.244 4.097 4.340 0.002 0.000 0.208 24 Q C 1.244 176.988 176.000 -0.426 0.000 0.991 24 Q CA 2.346 57.796 55.803 -0.589 0.000 0.867 24 Q CB -0.055 28.160 28.738 -0.873 0.000 0.911 24 Q HN 0.482 nan 8.270 nan 0.000 0.417 25 N N -0.380 118.151 118.700 -0.282 0.000 2.364 25 N HA -0.185 4.557 4.740 0.002 0.000 0.183 25 N C 1.402 176.811 175.510 -0.168 0.000 1.022 25 N CA 1.156 54.089 53.050 -0.195 0.000 0.883 25 N CB -0.238 38.170 38.487 -0.131 0.000 0.965 25 N HN 0.147 nan 8.380 nan 0.000 0.438 26 R N 0.391 120.774 120.500 -0.196 0.000 2.090 26 R HA 0.347 4.688 4.340 0.002 0.000 0.219 26 R C 2.346 178.519 176.300 -0.213 0.000 1.100 26 R CA 0.330 56.325 56.100 -0.174 0.000 0.991 26 R CB -0.711 29.471 30.300 -0.197 0.000 0.893 26 R HN 0.210 nan 8.270 nan 0.000 0.443 27 L N 0.445 121.492 121.223 -0.294 0.000 2.275 27 L HA -0.082 4.259 4.340 0.002 0.000 0.215 27 L C 1.379 178.135 176.870 -0.191 0.000 1.119 27 L CA 1.678 56.312 54.840 -0.342 0.000 0.790 27 L CB -0.450 41.303 42.059 -0.511 0.000 0.919 27 L HN 0.288 nan 8.230 nan 0.000 0.443 28 T N -4.953 109.504 114.554 -0.162 0.000 3.122 28 T HA 0.093 4.444 4.350 0.002 0.000 0.250 28 T C 0.631 175.281 174.700 -0.083 0.000 1.067 28 T CA 0.221 62.267 62.100 -0.090 0.000 0.966 28 T CB -0.250 68.558 68.868 -0.100 0.000 1.002 28 T HN 0.333 nan 8.240 nan 0.000 0.542 29 T N -2.499 111.993 114.554 -0.104 0.000 2.838 29 T HA 0.666 5.017 4.350 0.002 0.000 0.292 29 T C 0.770 175.390 174.700 -0.133 0.000 1.113 29 T CA 0.035 62.085 62.100 -0.083 0.000 1.008 29 T CB 1.397 70.239 68.868 -0.044 0.000 1.259 29 T HN 0.875 nan 8.240 nan 0.000 0.520 30 G N 1.400 110.122 108.800 -0.131 0.000 2.578 30 G HA2 -0.258 3.703 3.960 0.002 0.000 0.284 30 G HA3 -0.258 3.703 3.960 0.002 0.000 0.284 30 G C 0.178 174.677 174.900 -0.668 0.000 1.283 30 G CA 0.540 45.416 45.100 -0.374 0.000 0.944 30 G HN 0.984 nan 8.290 nan 0.000 0.558 31 K N 0.945 120.514 120.400 -1.386 0.000 2.440 31 K HA 0.157 4.478 4.320 0.002 0.000 0.206 31 K C 1.788 178.034 176.600 -0.590 0.000 1.025 31 K CA -0.090 55.677 56.287 -0.868 0.000 1.135 31 K CB 0.042 32.024 32.500 -0.864 0.000 0.856 31 K HN 0.373 nan 8.250 nan 0.000 0.502 32 N N 1.928 120.338 118.700 -0.483 0.000 2.036 32 N HA -0.220 4.521 4.740 0.002 0.000 0.195 32 N C 1.832 177.228 175.510 -0.189 0.000 1.037 32 N CA 1.742 54.647 53.050 -0.242 0.000 0.855 32 N CB -0.210 38.170 38.487 -0.177 0.000 1.033 32 N HN 0.215 nan 8.380 nan 0.000 0.423 33 A N 1.250 123.973 122.820 -0.163 0.000 1.883 33 A HA -0.065 4.257 4.320 0.002 0.000 0.217 33 A C 2.450 180.095 177.584 0.103 0.000 1.186 33 A CA 2.300 54.332 52.037 -0.007 0.000 0.624 33 A CB -0.933 18.122 19.000 0.093 0.000 0.822 33 A HN 0.376 nan 8.150 nan 0.000 0.444 34 A N -0.233 122.584 122.820 -0.006 0.000 1.877 34 A HA -0.103 4.218 4.320 0.002 0.000 0.216 34 A C 2.134 179.720 177.584 0.003 0.000 1.186 34 A CA 1.634 53.670 52.037 -0.003 0.000 0.620 34 A CB -0.626 18.333 19.000 -0.068 0.000 0.822 34 A HN 0.506 nan 8.150 nan 0.000 0.443 35 I N -0.274 120.258 120.570 -0.064 0.000 2.252 35 I HA -0.239 3.932 4.170 0.002 0.000 0.245 35 I C 2.245 178.459 176.117 0.162 0.000 1.102 35 I CA 1.218 62.481 61.300 -0.061 0.000 1.385 35 I CB -0.260 37.554 38.000 -0.311 0.000 1.064 35 I HN 0.306 nan 8.210 nan 0.000 0.414 36 I N 0.012 120.696 120.570 0.189 0.000 2.315 36 I HA -0.290 3.881 4.170 0.002 0.000 0.248 36 I C 2.549 178.878 176.117 0.354 0.000 1.117 36 I CA 1.330 62.837 61.300 0.346 0.000 1.404 36 I CB -0.406 37.702 38.000 0.180 0.000 1.071 36 I HN 0.311 nan 8.210 nan 0.000 0.419 37 Q N 0.549 120.521 119.800 0.287 0.000 2.050 37 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 37 Q C 2.363 178.430 176.000 0.111 0.000 0.980 37 Q CA 2.041 57.957 55.803 0.189 0.000 0.840 37 Q CB -0.149 28.670 28.738 0.135 0.000 0.898 37 Q HN 0.583 nan 8.270 nan 0.000 0.424 38 A N 0.163 123.036 122.820 0.088 0.000 1.984 38 A HA -0.073 4.248 4.320 0.002 0.000 0.214 38 A C 1.172 178.769 177.584 0.022 0.000 1.173 38 A CA 1.108 53.171 52.037 0.043 0.000 0.673 38 A CB 0.228 19.241 19.000 0.022 0.000 0.830 38 A HN 0.209 nan 8.150 nan 0.000 0.453 39 D N -1.907 118.499 120.400 0.011 0.000 2.417 39 D HA 0.272 4.913 4.640 0.002 0.000 0.207 39 D C -0.600 175.423 176.300 -0.462 0.000 1.075 39 D CA 0.363 54.242 54.000 -0.202 0.000 0.851 39 D CB 0.379 41.017 40.800 -0.271 0.000 0.976 39 D HN 0.360 nan 8.370 nan 0.000 0.505 40 F N -0.742 119.293 119.950 0.142 0.000 2.593 40 F HA 0.542 5.073 4.527 0.007 0.000 0.320 40 F C 1.296 177.194 175.800 0.163 0.000 1.060 40 F CA -1.038 57.070 58.000 0.179 0.000 0.940 40 F CB 2.339 41.454 39.000 0.192 0.000 1.268 40 F HN -0.232 nan 8.300 nan 0.000 0.475 41 G N 0.240 109.272 108.800 0.388 0.000 3.596 41 G HA2 0.245 4.206 3.960 0.002 0.000 0.274 41 G HA3 0.245 4.206 3.960 0.002 0.000 0.274 41 G C -0.590 174.419 174.900 0.182 0.000 1.007 41 G CA 0.076 45.325 45.100 0.249 0.000 0.825 41 G HN 0.382 nan 8.290 nan 0.000 0.508 42 Q N 0.535 120.446 119.800 0.185 0.000 2.426 42 Q HA 0.493 4.834 4.340 0.002 0.000 0.278 42 Q C -1.849 174.141 176.000 -0.017 0.000 1.007 42 Q CA -0.583 55.206 55.803 -0.023 0.000 0.850 42 Q CB 2.705 31.245 28.738 -0.330 0.000 1.427 42 Q HN 0.349 nan 8.270 nan 0.000 0.391 43 V N -0.645 119.214 119.914 -0.093 0.000 2.962 43 V HA 0.894 5.015 4.120 0.002 0.000 0.313 43 V C -0.827 175.159 176.094 -0.180 0.000 1.099 43 V CA -0.504 61.725 62.300 -0.119 0.000 0.971 43 V CB 2.119 33.899 31.823 -0.071 0.000 1.028 43 V HN 0.735 nan 8.190 nan 0.000 0.430 44 T N 4.344 118.775 114.554 -0.205 0.000 2.881 44 T HA 0.547 4.898 4.350 0.002 0.000 0.291 44 T C -3.020 171.538 174.700 -0.237 0.000 0.990 44 T CA -1.076 60.903 62.100 -0.202 0.000 0.976 44 T CB 1.991 70.781 68.868 -0.130 0.000 0.970 44 T HN 0.783 nan 8.240 nan 0.000 0.438 45 P HA 0.115 nan 4.420 nan 0.000 0.266 45 P C 0.602 177.833 177.300 -0.115 0.000 1.215 45 P CA 0.190 63.214 63.100 -0.126 0.000 0.763 45 P CB 1.009 32.681 31.700 -0.046 0.000 0.806 46 E N 3.128 123.182 120.200 -0.243 0.000 2.106 46 E HA -0.159 4.192 4.350 0.002 0.000 0.192 46 E C 0.822 177.439 176.600 0.028 0.000 0.984 46 E CA 1.033 57.260 56.400 -0.287 0.000 0.806 46 E CB 0.276 29.719 29.700 -0.429 0.000 0.750 46 E HN 0.455 nan 8.360 nan 0.000 0.458 47 N N -1.711 117.017 118.700 0.047 0.000 2.066 47 N HA -0.047 4.695 4.740 0.002 0.000 0.232 47 N C 1.353 176.949 175.510 0.144 0.000 1.316 47 N CA 0.678 53.808 53.050 0.134 0.000 0.847 47 N CB 0.469 39.017 38.487 0.102 0.000 1.165 47 N HN -0.001 nan 8.380 nan 0.000 0.471 48 S N 0.319 116.079 115.700 0.100 0.000 2.500 48 S HA 0.033 4.505 4.470 0.002 0.000 0.239 48 S C 1.541 176.258 174.600 0.196 0.000 0.989 48 S CA 0.792 59.067 58.200 0.126 0.000 0.951 48 S CB -0.164 63.088 63.200 0.088 0.000 0.759 48 S HN 0.214 nan 8.310 nan 0.000 0.523 49 M N -0.030 119.702 119.600 0.220 0.000 2.313 49 M HA 0.295 4.777 4.480 0.002 0.000 0.273 49 M C 0.088 176.586 176.300 0.331 0.000 1.049 49 M CA -0.103 55.379 55.300 0.302 0.000 1.004 49 M CB 0.478 33.258 32.600 0.301 0.000 1.461 49 M HN 0.121 nan 8.290 nan 0.000 0.514 50 K N 0.099 120.682 120.400 0.304 0.000 2.180 50 K HA -0.048 4.273 4.320 0.002 0.000 0.251 50 K C 0.681 177.530 176.600 0.414 0.000 1.014 50 K CA -0.384 56.115 56.287 0.354 0.000 0.913 50 K CB 0.852 33.569 32.500 0.363 0.000 1.008 50 K HN 0.171 nan 8.250 nan 0.000 0.490 51 W N 2.931 124.377 121.300 0.243 0.000 2.338 51 W HA -0.217 4.424 4.660 -0.033 0.000 0.304 51 W C 1.361 177.951 176.519 0.117 0.000 1.212 51 W CA 2.381 59.809 57.345 0.137 0.000 1.264 51 W CB -0.461 28.928 29.460 -0.118 0.000 1.142 51 W HN 0.815 nan 8.180 nan 0.000 0.512 52 D N -0.438 120.179 120.400 0.362 0.000 2.178 52 D HA -0.154 4.487 4.640 0.002 0.000 0.201 52 D C 1.955 178.385 176.300 0.216 0.000 0.980 52 D CA 1.845 55.983 54.000 0.231 0.000 0.842 52 D CB -1.137 39.739 40.800 0.128 0.000 0.948 52 D HN 0.080 nan 8.370 nan 0.000 0.472 53 A N 0.352 123.305 122.820 0.222 0.000 1.935 53 A HA -0.004 4.318 4.320 0.002 0.000 0.214 53 A C 2.324 179.998 177.584 0.151 0.000 1.178 53 A CA 1.946 54.086 52.037 0.171 0.000 0.640 53 A CB -0.765 18.337 19.000 0.170 0.000 0.825 53 A HN 0.428 nan 8.150 nan 0.000 0.447 54 T N -3.393 111.281 114.554 0.199 0.000 3.044 54 T HA 0.154 4.505 4.350 0.002 0.000 0.255 54 T C 0.692 175.404 174.700 0.018 0.000 1.073 54 T CA 0.960 63.130 62.100 0.116 0.000 1.125 54 T CB 0.085 69.083 68.868 0.216 0.000 0.908 54 T HN 0.408 nan 8.240 nan 0.000 0.480 55 E N 1.738 122.019 120.200 0.135 0.000 3.626 55 E HA 0.230 4.581 4.350 0.002 0.000 0.245 55 E C -2.223 174.581 176.600 0.340 0.000 1.236 55 E CA -1.890 54.507 56.400 -0.005 0.000 1.072 55 E CB 1.438 31.100 29.700 -0.063 0.000 1.309 55 E HN 0.145 nan 8.360 nan 0.000 0.400 56 P HA -0.059 nan 4.420 nan 0.000 0.222 56 P C 0.315 177.728 177.300 0.188 0.000 1.147 56 P CA 0.623 63.869 63.100 0.242 0.000 0.790 56 P CB 0.453 32.217 31.700 0.106 0.000 0.780 57 S N -1.169 114.459 115.700 -0.120 0.000 2.541 57 S HA 0.226 4.697 4.470 0.002 0.000 0.280 57 S C -0.802 173.266 174.600 -0.887 0.000 1.112 57 S CA -0.676 57.183 58.200 -0.569 0.000 0.925 57 S CB 1.236 64.237 63.200 -0.332 0.000 1.067 57 S HN -0.088 nan 8.310 nan 0.000 0.479 58 Q N 1.627 120.474 119.800 -1.589 0.000 2.263 58 Q HA 0.305 4.646 4.340 0.002 0.000 0.289 58 Q C 1.249 176.915 176.000 -0.555 0.000 1.061 58 Q CA 1.522 56.540 55.803 -1.309 0.000 0.927 58 Q CB 0.031 28.026 28.738 -1.238 0.000 1.154 58 Q HN 1.251 nan 8.270 nan 0.000 0.378 59 G N 3.925 112.499 108.800 -0.377 0.000 2.189 59 G HA2 -0.294 3.667 3.960 0.002 0.000 0.267 59 G HA3 -0.294 3.667 3.960 0.002 0.000 0.267 59 G C -0.069 174.779 174.900 -0.087 0.000 0.975 59 G CA 0.333 45.368 45.100 -0.108 0.000 0.644 59 G HN 0.755 nan 8.290 nan 0.000 0.537 60 N N 0.590 119.120 118.700 -0.283 0.000 2.817 60 N HA 0.459 5.201 4.740 0.002 0.000 0.234 60 N C -0.611 174.762 175.510 -0.228 0.000 1.066 60 N CA -0.220 52.737 53.050 -0.155 0.000 0.926 60 N CB 0.319 38.710 38.487 -0.160 0.000 1.176 60 N HN 0.141 nan 8.380 nan 0.000 0.506 61 F N 0.886 120.747 119.950 -0.148 0.000 2.382 61 F HA 0.255 4.772 4.527 -0.015 0.000 0.331 61 F C 1.146 176.683 175.800 -0.438 0.000 1.121 61 F CA -0.438 57.344 58.000 -0.363 0.000 1.183 61 F CB 0.719 39.359 39.000 -0.601 0.000 1.207 61 F HN 0.232 nan 8.300 nan 0.000 0.555 62 N N 2.071 120.545 118.700 -0.378 0.000 2.519 62 N HA 0.216 4.957 4.740 0.002 0.000 0.286 62 N C -1.034 174.311 175.510 -0.275 0.000 1.079 62 N CA -0.295 52.618 53.050 -0.227 0.000 0.878 62 N CB 0.611 39.063 38.487 -0.059 0.000 1.375 62 N HN 0.399 nan 8.380 nan 0.000 0.514 63 F N 1.678 121.735 119.950 0.177 0.000 2.654 63 F HA 0.377 4.896 4.527 -0.013 0.000 0.303 63 F C 1.915 177.827 175.800 0.187 0.000 1.099 63 F CA -0.255 57.864 58.000 0.198 0.000 1.270 63 F CB -0.010 39.094 39.000 0.174 0.000 1.024 63 F HN 0.543 nan 8.300 nan 0.000 0.548 64 A N 1.107 124.088 122.820 0.269 0.000 1.852 64 A HA -0.199 4.123 4.320 0.002 0.000 0.217 64 A C 2.620 180.340 177.584 0.225 0.000 1.215 64 A CA 2.423 54.590 52.037 0.217 0.000 0.641 64 A CB -1.418 17.668 19.000 0.142 0.000 0.838 64 A HN 0.433 nan 8.150 nan 0.000 0.450 65 G N -1.206 107.698 108.800 0.174 0.000 2.422 65 G HA2 0.027 3.989 3.960 0.002 0.000 0.218 65 G HA3 0.027 3.989 3.960 0.002 0.000 0.218 65 G C 1.744 176.757 174.900 0.188 0.000 1.146 65 G CA 1.661 46.844 45.100 0.137 0.000 0.769 65 G HN 0.931 nan 8.290 nan 0.000 0.547 66 A N 1.087 124.049 122.820 0.236 0.000 1.877 66 A HA -0.056 4.266 4.320 0.002 0.000 0.216 66 A C 2.116 179.811 177.584 0.186 0.000 1.186 66 A CA 2.098 54.268 52.037 0.223 0.000 0.620 66 A CB -0.505 18.738 19.000 0.405 0.000 0.822 66 A HN 0.262 nan 8.150 nan 0.000 0.443 67 D N -1.675 118.914 120.400 0.316 0.000 2.123 67 D HA -0.182 4.460 4.640 0.002 0.000 0.196 67 D C 1.657 178.062 176.300 0.174 0.000 0.992 67 D CA 1.558 55.718 54.000 0.267 0.000 0.833 67 D CB -0.456 40.507 40.800 0.273 0.000 0.954 67 D HN 0.624 nan 8.370 nan 0.000 0.455 68 Y N 0.905 121.262 120.300 0.095 0.000 2.128 68 Y HA -0.240 4.309 4.550 -0.002 0.000 0.284 68 Y C 2.327 178.271 175.900 0.074 0.000 1.154 68 Y CA 1.429 59.575 58.100 0.077 0.000 1.149 68 Y CB -0.331 38.159 38.460 0.049 0.000 0.976 68 Y HN -0.016 nan 8.280 nan 0.000 0.505 69 L N -0.816 120.572 121.223 0.275 0.000 2.017 69 L HA -0.177 4.164 4.340 0.002 0.000 0.208 69 L C 2.195 179.103 176.870 0.064 0.000 1.073 69 L CA 1.655 56.587 54.840 0.153 0.000 0.745 69 L CB -0.701 41.376 42.059 0.030 0.000 0.894 69 L HN 0.140 nan 8.230 nan 0.000 0.432 70 V N 0.507 120.382 119.914 -0.065 0.000 2.287 70 V HA -0.317 3.805 4.120 0.002 0.000 0.248 70 V C 2.414 178.480 176.094 -0.048 0.000 1.053 70 V CA 2.175 64.390 62.300 -0.141 0.000 1.027 70 V CB -1.010 30.617 31.823 -0.327 0.000 0.646 70 V HN 0.541 nan 8.190 nan 0.000 0.447 71 N N -1.175 117.508 118.700 -0.029 0.000 2.069 71 N HA -0.238 4.503 4.740 0.002 0.000 0.191 71 N C 1.618 177.091 175.510 -0.063 0.000 1.031 71 N CA 2.004 55.022 53.050 -0.055 0.000 0.852 71 N CB -0.352 38.087 38.487 -0.080 0.000 1.018 71 N HN 0.716 nan 8.380 nan 0.000 0.423 72 W N 1.999 123.165 121.300 -0.223 0.000 2.358 72 W HA -0.107 4.554 4.660 0.001 0.000 0.303 72 W C 2.402 178.851 176.519 -0.116 0.000 1.208 72 W CA 2.123 59.353 57.345 -0.192 0.000 1.274 72 W CB -0.236 29.119 29.460 -0.176 0.000 1.138 72 W HN 0.064 nan 8.180 nan 0.000 0.515 73 A N -0.020 122.936 122.820 0.226 0.000 1.898 73 A HA -0.250 4.072 4.320 0.002 0.000 0.216 73 A C 1.904 179.418 177.584 -0.116 0.000 1.181 73 A CA 1.876 53.973 52.037 0.100 0.000 0.620 73 A CB -0.882 18.180 19.000 0.103 0.000 0.819 73 A HN 0.517 nan 8.150 nan 0.000 0.442 74 Q N -0.696 119.039 119.800 -0.108 0.000 2.050 74 Q HA -0.227 4.115 4.340 0.002 0.000 0.202 74 Q C 2.309 178.205 176.000 -0.174 0.000 0.980 74 Q CA 1.632 57.363 55.803 -0.118 0.000 0.840 74 Q CB -0.253 28.434 28.738 -0.086 0.000 0.898 74 Q HN 0.757 nan 8.270 nan 0.000 0.424 75 Q N 0.301 119.960 119.800 -0.234 0.000 2.135 75 Q HA -0.109 4.233 4.340 0.002 0.000 0.204 75 Q C 1.191 176.986 176.000 -0.341 0.000 0.981 75 Q CA 0.910 56.547 55.803 -0.276 0.000 0.856 75 Q CB 0.042 28.585 28.738 -0.324 0.000 0.902 75 Q HN 0.380 nan 8.270 nan 0.000 0.425 76 N N -0.852 117.554 118.700 -0.491 0.000 2.270 76 N HA 0.062 4.803 4.740 0.002 0.000 0.198 76 N C 0.258 175.604 175.510 -0.273 0.000 1.117 76 N CA 0.704 53.461 53.050 -0.488 0.000 0.845 76 N CB 1.258 39.191 38.487 -0.924 0.000 0.980 76 N HN 0.292 nan 8.380 nan 0.000 0.486 77 G N 1.813 110.496 108.800 -0.196 0.000 2.273 77 G HA2 -0.255 3.706 3.960 0.002 0.000 0.280 77 G HA3 -0.255 3.706 3.960 0.002 0.000 0.280 77 G C -0.167 174.696 174.900 -0.061 0.000 1.047 77 G CA 0.348 45.384 45.100 -0.106 0.000 0.869 77 G HN 0.109 nan 8.290 nan 0.000 0.502 78 K N -0.207 120.159 120.400 -0.057 0.000 2.138 78 K HA 0.561 4.882 4.320 0.002 0.000 0.263 78 K C 1.009 177.594 176.600 -0.026 0.000 0.965 78 K CA -0.837 55.455 56.287 0.009 0.000 0.868 78 K CB 1.686 34.248 32.500 0.103 0.000 1.083 78 K HN 0.244 nan 8.250 nan 0.000 0.443 79 L N 2.807 124.002 121.223 -0.047 0.000 2.452 79 L HA 0.317 4.658 4.340 0.002 0.000 0.267 79 L C 0.365 177.130 176.870 -0.176 0.000 1.188 79 L CA -0.202 54.566 54.840 -0.121 0.000 0.821 79 L CB 0.295 42.247 42.059 -0.178 0.000 1.102 79 L HN 0.394 nan 8.230 nan 0.000 0.470 80 I N 2.114 122.556 120.570 -0.213 0.000 2.509 80 I HA 0.419 4.590 4.170 0.002 0.000 0.293 80 I C -0.362 175.550 176.117 -0.342 0.000 1.020 80 I CA -0.647 60.496 61.300 -0.261 0.000 1.088 80 I CB 1.927 39.773 38.000 -0.257 0.000 1.267 80 I HN 0.502 nan 8.210 nan 0.000 0.430 81 R N 3.469 123.750 120.500 -0.364 0.000 2.360 81 R HA 0.451 4.793 4.340 0.002 0.000 0.318 81 R C -0.072 175.951 176.300 -0.463 0.000 0.950 81 R CA -0.647 55.219 56.100 -0.389 0.000 0.837 81 R CB 2.004 32.115 30.300 -0.314 0.000 1.165 81 R HN 0.854 nan 8.270 nan 0.000 0.458 82 G N 1.443 109.751 108.800 -0.819 0.000 2.406 82 G HA2 0.139 4.100 3.960 0.002 0.000 0.251 82 G HA3 0.139 4.100 3.960 0.002 0.000 0.251 82 G C -0.829 173.902 174.900 -0.282 0.000 1.271 82 G CA 0.207 44.576 45.100 -1.218 0.000 0.859 82 G HN 0.700 nan 8.290 nan 0.000 0.540 83 H N -0.531 118.476 119.070 -0.106 0.000 3.128 83 H HA 0.538 5.232 4.556 0.231 0.000 0.336 83 H C -0.928 174.515 175.328 0.193 0.000 1.026 83 H CA -0.255 55.852 56.048 0.098 0.000 1.376 83 H CB 1.982 31.763 29.762 0.031 0.000 1.882 83 H HN 0.705 nan 8.280 nan 0.000 0.479 84 T N 4.888 119.390 114.554 -0.088 0.000 2.916 84 T HA 0.306 4.657 4.350 0.002 0.000 0.305 84 T C 0.615 175.383 174.700 0.113 0.000 1.119 84 T CA -0.679 61.345 62.100 -0.127 0.000 1.008 84 T CB 1.207 69.659 68.868 -0.694 0.000 1.129 84 T HN 0.544 nan 8.240 nan 0.000 0.480 85 L N 2.684 123.970 121.223 0.104 0.000 1.993 85 L HA 0.261 4.602 4.340 0.002 0.000 0.206 85 L C 0.600 177.551 176.870 0.136 0.000 1.074 85 L CA 0.711 55.579 54.840 0.046 0.000 0.746 85 L CB -0.150 41.804 42.059 -0.175 0.000 0.896 85 L HN 0.393 nan 8.230 nan 0.000 0.435 86 V N -0.728 119.228 119.914 0.070 0.000 2.347 86 V HA 0.268 4.389 4.120 0.002 0.000 0.280 86 V C -1.073 175.189 176.094 0.280 0.000 1.021 86 V CA -0.432 61.916 62.300 0.080 0.000 0.847 86 V CB 1.313 33.019 31.823 -0.194 0.000 0.990 86 V HN 0.287 nan 8.190 nan 0.000 0.444 87 W N 5.417 126.826 121.300 0.182 0.000 3.372 87 W HA 0.453 5.140 4.660 0.045 0.000 0.315 87 W C 0.869 177.539 176.519 0.251 0.000 1.223 87 W CA -1.049 56.414 57.345 0.197 0.000 1.202 87 W CB 1.353 30.862 29.460 0.081 0.000 1.367 87 W HN 0.755 nan 8.180 nan 0.000 0.531 88 H N 0.762 119.886 119.070 0.091 0.000 2.512 88 H HA 0.230 4.791 4.556 0.008 0.000 0.279 88 H C 0.238 175.271 175.328 -0.493 0.000 0.999 88 H CA 0.731 56.682 56.048 -0.163 0.000 1.283 88 H CB -0.155 29.543 29.762 -0.107 0.000 1.421 88 H HN 0.080 nan 8.280 nan 0.000 0.554 89 S N 0.832 115.531 115.700 -1.668 0.000 2.632 89 S HA 0.080 4.552 4.470 0.002 0.000 0.267 89 S C 0.230 174.263 174.600 -0.944 0.000 1.276 89 S CA -0.578 56.723 58.200 -1.499 0.000 0.998 89 S CB 1.037 62.857 63.200 -2.300 0.000 0.953 89 S HN 0.463 nan 8.310 nan 0.000 0.547 90 Q N -0.401 119.068 119.800 -0.551 0.000 2.423 90 Q HA -0.227 4.114 4.340 0.002 0.000 0.332 90 Q C -1.142 174.770 176.000 -0.147 0.000 1.355 90 Q CA 0.176 55.853 55.803 -0.210 0.000 0.947 90 Q CB -1.366 27.373 28.738 0.001 0.000 1.189 90 Q HN 0.373 nan 8.270 nan 0.000 0.418 91 L N 0.485 121.539 121.223 -0.281 0.000 2.313 91 L HA 0.529 4.870 4.340 0.002 0.000 0.283 91 L C -2.185 174.426 176.870 -0.433 0.000 1.013 91 L CA -1.962 52.632 54.840 -0.410 0.000 0.816 91 L CB 1.179 42.916 42.059 -0.537 0.000 1.236 91 L HN -0.150 nan 8.230 nan 0.000 0.419 92 P HA 0.026 nan 4.420 nan 0.000 0.266 92 P C 0.512 177.534 177.300 -0.464 0.000 1.193 92 P CA 0.133 63.019 63.100 -0.357 0.000 0.770 92 P CB 0.653 32.174 31.700 -0.297 0.000 0.836 93 S N 2.694 118.268 115.700 -0.210 0.000 2.423 93 S HA -0.110 4.361 4.470 0.002 0.000 0.231 93 S C 1.568 176.073 174.600 -0.157 0.000 1.014 93 S CA 0.660 58.752 58.200 -0.179 0.000 0.965 93 S CB -0.849 62.310 63.200 -0.069 0.000 0.785 93 S HN 0.689 nan 8.310 nan 0.000 0.495 94 W N 1.101 122.312 121.300 -0.149 0.000 2.425 94 W HA 0.036 4.700 4.660 0.006 0.000 0.277 94 W C 1.341 177.761 176.519 -0.164 0.000 1.231 94 W CA 0.715 57.985 57.345 -0.125 0.000 1.248 94 W CB -0.906 28.505 29.460 -0.082 0.000 1.117 94 W HN 0.165 nan 8.180 nan 0.000 0.568 95 V N 2.747 122.057 119.914 -1.006 0.000 2.283 95 V HA -0.284 3.837 4.120 0.002 0.000 0.243 95 V C 2.891 178.607 176.094 -0.630 0.000 1.039 95 V CA 2.899 64.555 62.300 -1.073 0.000 1.016 95 V CB -1.134 29.749 31.823 -1.568 0.000 0.650 95 V HN 0.291 nan 8.190 nan 0.000 0.449 96 S N -0.567 114.784 115.700 -0.582 0.000 2.507 96 S HA -0.096 4.375 4.470 0.002 0.000 0.235 96 S C 1.719 176.151 174.600 -0.280 0.000 0.988 96 S CA 1.195 59.129 58.200 -0.442 0.000 0.944 96 S CB -0.264 62.699 63.200 -0.396 0.000 0.762 96 S HN 0.457 nan 8.310 nan 0.000 0.526 97 S N 0.903 116.478 115.700 -0.208 0.000 2.593 97 S HA 0.361 4.832 4.470 0.002 0.000 0.217 97 S C 0.435 174.984 174.600 -0.084 0.000 0.966 97 S CA -0.199 57.934 58.200 -0.113 0.000 0.914 97 S CB -0.297 62.874 63.200 -0.049 0.000 0.776 97 S HN 0.509 nan 8.310 nan 0.000 0.523 98 I N 2.533 123.034 120.570 -0.115 0.000 2.352 98 I HA 0.112 4.284 4.170 0.002 0.000 0.290 98 I C 1.283 177.345 176.117 -0.090 0.000 1.036 98 I CA -0.084 61.175 61.300 -0.069 0.000 1.336 98 I CB 1.355 39.322 38.000 -0.055 0.000 1.407 98 I HN 0.118 nan 8.210 nan 0.000 0.497 99 T N -0.495 114.027 114.554 -0.054 0.000 3.040 99 T HA 0.137 4.488 4.350 0.002 0.000 0.266 99 T C 0.070 174.753 174.700 -0.028 0.000 1.005 99 T CA -0.457 61.610 62.100 -0.054 0.000 0.906 99 T CB -0.202 68.638 68.868 -0.047 0.000 1.082 99 T HN 0.508 nan 8.240 nan 0.000 0.531 100 D N 1.190 121.585 120.400 -0.010 0.000 2.232 100 D HA 0.318 4.959 4.640 0.002 0.000 0.242 100 D C 1.251 177.563 176.300 0.020 0.000 1.093 100 D CA -0.641 53.364 54.000 0.009 0.000 0.845 100 D CB 1.583 42.395 40.800 0.020 0.000 1.124 100 D HN 0.052 nan 8.370 nan 0.000 0.467 101 K N 3.122 123.536 120.400 0.024 0.000 2.009 101 K HA -0.231 4.090 4.320 0.002 0.000 0.210 101 K C 1.369 178.004 176.600 0.058 0.000 1.049 101 K CA 1.203 57.514 56.287 0.040 0.000 0.929 101 K CB 0.022 32.547 32.500 0.041 0.000 0.714 101 K HN 0.443 nan 8.250 nan 0.000 0.440 102 N N 0.078 118.810 118.700 0.053 0.000 2.043 102 N HA -0.139 4.602 4.740 0.002 0.000 0.193 102 N C 1.772 177.327 175.510 0.076 0.000 1.037 102 N CA 2.040 55.126 53.050 0.061 0.000 0.851 102 N CB -0.642 37.875 38.487 0.050 0.000 1.027 102 N HN 0.291 nan 8.380 nan 0.000 0.422 103 T N 2.022 116.620 114.554 0.073 0.000 2.652 103 T HA -0.144 4.208 4.350 0.002 0.000 0.267 103 T C 1.975 176.749 174.700 0.124 0.000 1.039 103 T CA 0.788 62.944 62.100 0.094 0.000 1.153 103 T CB -0.463 68.455 68.868 0.083 0.000 0.863 103 T HN 0.087 nan 8.240 nan 0.000 0.428 104 L N 1.032 122.316 121.223 0.102 0.000 2.083 104 L HA -0.063 4.278 4.340 0.002 0.000 0.209 104 L C 2.455 179.433 176.870 0.181 0.000 1.083 104 L CA 1.787 56.700 54.840 0.123 0.000 0.752 104 L CB -1.262 40.830 42.059 0.056 0.000 0.899 104 L HN 0.209 nan 8.230 nan 0.000 0.433 105 T N -0.095 114.547 114.554 0.148 0.000 2.674 105 T HA -0.132 4.220 4.350 0.002 0.000 0.265 105 T C 1.718 176.509 174.700 0.151 0.000 1.039 105 T CA 1.585 63.774 62.100 0.149 0.000 1.150 105 T CB -0.273 68.663 68.868 0.115 0.000 0.864 105 T HN 0.363 nan 8.240 nan 0.000 0.427 106 N N 0.851 119.635 118.700 0.139 0.000 2.166 106 N HA -0.044 4.697 4.740 0.002 0.000 0.186 106 N C 1.971 177.595 175.510 0.190 0.000 1.019 106 N CA 0.610 53.742 53.050 0.137 0.000 0.856 106 N CB -0.764 37.792 38.487 0.116 0.000 0.993 106 N HN 0.149 nan 8.380 nan 0.000 0.426 107 V N 1.796 121.858 119.914 0.246 0.000 2.295 107 V HA -0.196 3.926 4.120 0.002 0.000 0.246 107 V C 2.406 178.748 176.094 0.414 0.000 1.049 107 V CA 1.416 63.936 62.300 0.367 0.000 1.024 107 V CB -0.378 31.702 31.823 0.430 0.000 0.648 107 V HN 0.332 nan 8.190 nan 0.000 0.447 108 M N -0.827 119.001 119.600 0.379 0.000 2.159 108 M HA -0.238 4.243 4.480 0.002 0.000 0.263 108 M C 2.202 178.605 176.300 0.172 0.000 1.063 108 M CA 1.944 57.462 55.300 0.364 0.000 1.110 108 M CB -0.133 32.635 32.600 0.281 0.000 1.374 108 M HN 0.185 nan 8.290 nan 0.000 0.411 109 K N 0.177 120.660 120.400 0.137 0.000 2.025 109 K HA -0.147 4.174 4.320 0.002 0.000 0.207 109 K C 1.714 178.347 176.600 0.055 0.000 1.049 109 K CA 1.776 58.099 56.287 0.061 0.000 0.933 109 K CB -0.273 32.262 32.500 0.058 0.000 0.714 109 K HN 0.339 nan 8.250 nan 0.000 0.438 110 N N 0.170 118.946 118.700 0.127 0.000 2.104 110 N HA -0.224 4.517 4.740 0.002 0.000 0.190 110 N C 1.752 177.356 175.510 0.156 0.000 1.024 110 N CA 1.619 54.756 53.050 0.145 0.000 0.853 110 N CB -0.103 38.521 38.487 0.229 0.000 1.008 110 N HN 0.259 nan 8.380 nan 0.000 0.424 111 H N -0.332 118.779 119.070 0.068 0.000 2.321 111 H HA 0.040 4.569 4.556 -0.046 0.000 0.300 111 H C 1.958 177.167 175.328 -0.198 0.000 1.087 111 H CA 2.050 58.047 56.048 -0.086 0.000 1.319 111 H CB -0.235 29.129 29.762 -0.662 0.000 1.379 111 H HN 0.263 nan 8.280 nan 0.000 0.501 112 I N -0.494 119.963 120.570 -0.189 0.000 2.142 112 I HA -0.293 3.879 4.170 0.002 0.000 0.240 112 I C 2.332 178.249 176.117 -0.333 0.000 1.078 112 I CA 1.730 62.842 61.300 -0.313 0.000 1.343 112 I CB -0.433 37.420 38.000 -0.246 0.000 1.046 112 I HN 0.332 nan 8.210 nan 0.000 0.405 113 T N 0.046 114.471 114.554 -0.214 0.000 2.652 113 T HA -0.196 4.155 4.350 0.002 0.000 0.267 113 T C 1.904 176.454 174.700 -0.250 0.000 1.039 113 T CA 2.207 64.189 62.100 -0.198 0.000 1.153 113 T CB -0.482 68.316 68.868 -0.117 0.000 0.863 113 T HN 0.377 nan 8.240 nan 0.000 0.428 114 T N 2.253 116.641 114.554 -0.276 0.000 2.684 114 T HA -0.072 4.280 4.350 0.002 0.000 0.267 114 T C 1.938 176.389 174.700 -0.415 0.000 1.036 114 T CA 1.011 62.861 62.100 -0.416 0.000 1.148 114 T CB -0.510 67.908 68.868 -0.751 0.000 0.863 114 T HN 0.071 nan 8.240 nan 0.000 0.436 115 L N 0.363 121.373 121.223 -0.355 0.000 2.017 115 L HA 0.041 4.382 4.340 0.002 0.000 0.208 115 L C 2.589 179.359 176.870 -0.167 0.000 1.073 115 L CA 1.658 56.377 54.840 -0.201 0.000 0.745 115 L CB -0.597 41.329 42.059 -0.222 0.000 0.894 115 L HN 0.285 nan 8.230 nan 0.000 0.432 116 M N -1.448 117.965 119.600 -0.311 0.000 2.229 116 M HA -0.143 4.338 4.480 0.002 0.000 0.264 116 M C 2.230 178.483 176.300 -0.079 0.000 1.063 116 M CA 1.938 57.129 55.300 -0.182 0.000 1.114 116 M CB -0.647 31.709 32.600 -0.406 0.000 1.387 116 M HN 0.496 nan 8.290 nan 0.000 0.420 117 T N -1.591 112.851 114.554 -0.187 0.000 2.904 117 T HA -0.120 4.231 4.350 0.002 0.000 0.267 117 T C 1.802 176.353 174.700 -0.248 0.000 1.059 117 T CA 0.865 62.861 62.100 -0.173 0.000 1.137 117 T CB -0.412 68.346 68.868 -0.183 0.000 0.879 117 T HN 0.376 nan 8.240 nan 0.000 0.467 118 R N 0.183 120.415 120.500 -0.447 0.000 2.127 118 R HA -0.078 4.263 4.340 0.002 0.000 0.238 118 R C 0.938 176.861 176.300 -0.628 0.000 1.134 118 R CA 1.411 57.081 56.100 -0.715 0.000 0.975 118 R CB -0.289 29.226 30.300 -1.308 0.000 0.865 118 R HN 0.641 nan 8.270 nan 0.000 0.447 119 Y N 0.072 120.330 120.300 -0.070 0.000 2.636 119 Y HA 0.248 4.790 4.550 -0.012 0.000 0.260 119 Y C -0.150 175.768 175.900 0.029 0.000 1.177 119 Y CA -0.824 57.271 58.100 -0.008 0.000 1.209 119 Y CB 0.461 38.954 38.460 0.056 0.000 1.166 119 Y HN -0.130 nan 8.280 nan 0.000 0.531 120 K N 1.127 121.581 120.400 0.091 0.000 2.477 120 K HA -0.002 4.319 4.320 0.002 0.000 0.275 120 K C 1.285 177.931 176.600 0.076 0.000 1.054 120 K CA 1.533 57.866 56.287 0.076 0.000 1.135 120 K CB -0.211 32.294 32.500 0.007 0.000 0.854 120 K HN 0.656 nan 8.250 nan 0.000 0.484 121 G N 3.620 112.474 108.800 0.089 0.000 2.205 121 G HA2 -0.317 3.644 3.960 0.002 0.000 0.261 121 G HA3 -0.317 3.644 3.960 0.002 0.000 0.261 121 G C 0.627 175.557 174.900 0.051 0.000 0.980 121 G CA 0.663 45.800 45.100 0.062 0.000 0.632 121 G HN 0.701 nan 8.290 nan 0.000 0.533 122 K N -0.388 120.052 120.400 0.066 0.000 2.353 122 K HA 0.349 4.670 4.320 0.002 0.000 0.195 122 K C 0.489 177.070 176.600 -0.031 0.000 1.031 122 K CA 0.052 56.352 56.287 0.022 0.000 1.079 122 K CB 0.681 33.204 32.500 0.039 0.000 0.857 122 K HN 0.334 nan 8.250 nan 0.000 0.535 123 I N 1.376 121.939 120.570 -0.012 0.000 2.354 123 I HA 0.196 4.368 4.170 0.002 0.000 0.292 123 I C 1.275 177.346 176.117 -0.077 0.000 0.989 123 I CA -0.218 61.001 61.300 -0.135 0.000 1.188 123 I CB 1.434 39.281 38.000 -0.254 0.000 1.342 123 I HN 0.063 nan 8.210 nan 0.000 0.457 124 R N 4.466 124.893 120.500 -0.121 0.000 2.066 124 R HA 0.129 4.471 4.340 0.002 0.000 0.232 124 R C 0.332 176.641 176.300 0.016 0.000 1.131 124 R CA 1.146 57.219 56.100 -0.045 0.000 0.955 124 R CB 0.460 30.710 30.300 -0.083 0.000 0.851 124 R HN 0.789 nan 8.270 nan 0.000 0.432 125 A N -0.957 121.821 122.820 -0.071 0.000 2.587 125 A HA 0.528 4.850 4.320 0.002 0.000 0.293 125 A C -2.159 175.390 177.584 -0.058 0.000 1.087 125 A CA -0.691 51.375 52.037 0.049 0.000 0.692 125 A CB 0.761 19.765 19.000 0.007 0.000 1.291 125 A HN 0.294 nan 8.150 nan 0.000 0.407 126 W N 0.545 121.896 121.300 0.084 0.000 2.785 126 W HA 0.480 5.037 4.660 -0.172 0.000 0.333 126 W C -1.075 175.490 176.519 0.077 0.000 1.062 126 W CA -0.133 57.241 57.345 0.049 0.000 1.233 126 W CB 2.159 31.640 29.460 0.035 0.000 1.413 126 W HN 0.582 nan 8.180 nan 0.000 0.489 127 D N 3.018 123.634 120.400 0.359 0.000 2.468 127 D HA 0.105 4.746 4.640 0.002 0.000 0.218 127 D C 1.093 177.495 176.300 0.170 0.000 1.155 127 D CA 0.146 54.295 54.000 0.247 0.000 0.924 127 D CB 1.321 42.244 40.800 0.205 0.000 1.029 127 D HN 0.082 nan 8.370 nan 0.000 0.515 128 V N 1.766 121.705 119.914 0.042 0.000 2.270 128 V HA -0.114 4.007 4.120 0.002 0.000 0.245 128 V C 1.111 177.063 176.094 -0.238 0.000 1.043 128 V CA 1.019 63.162 62.300 -0.261 0.000 1.014 128 V CB 0.009 31.339 31.823 -0.822 0.000 0.645 128 V HN 0.265 nan 8.190 nan 0.000 0.447 129 V N 0.819 120.635 119.914 -0.162 0.000 2.540 129 V HA 0.485 4.606 4.120 0.002 0.000 0.302 129 V C -0.738 175.423 176.094 0.111 0.000 1.035 129 V CA -0.651 61.648 62.300 -0.002 0.000 0.873 129 V CB 1.680 33.522 31.823 0.033 0.000 0.992 129 V HN 0.468 nan 8.190 nan 0.000 0.428 130 N N 2.426 121.203 118.700 0.129 0.000 2.314 130 N HA 0.380 5.121 4.740 0.002 0.000 0.294 130 N C -0.356 175.345 175.510 0.318 0.000 1.029 130 N CA -0.460 52.627 53.050 0.061 0.000 0.845 130 N CB 1.243 39.484 38.487 -0.409 0.000 1.321 130 N HN 0.742 nan 8.380 nan 0.000 0.481 131 E N 1.164 121.565 120.200 0.336 0.000 2.230 131 E HA -0.249 4.102 4.350 0.002 0.000 0.206 131 E C -0.319 176.550 176.600 0.448 0.000 1.309 131 E CA 0.567 57.245 56.400 0.462 0.000 0.697 131 E CB -1.432 28.729 29.700 0.768 0.000 1.146 131 E HN 0.586 nan 8.360 nan 0.000 0.363 132 A N 0.022 123.060 122.820 0.364 0.000 2.238 132 A HA 0.269 4.590 4.320 0.002 0.000 0.210 132 A C 0.271 177.856 177.584 0.000 0.000 1.179 132 A CA 0.232 52.401 52.037 0.219 0.000 0.827 132 A CB 0.295 19.382 19.000 0.145 0.000 0.856 132 A HN 0.237 nan 8.150 nan 0.000 0.488 133 F N 0.427 120.465 119.950 0.147 0.000 2.458 133 F HA 0.398 4.922 4.527 -0.005 0.000 0.330 133 F C 0.436 176.261 175.800 0.043 0.000 1.082 133 F CA -0.956 57.098 58.000 0.090 0.000 0.995 133 F CB 1.056 40.094 39.000 0.064 0.000 1.170 133 F HN -0.017 nan 8.300 nan 0.000 0.478 134 N N 1.242 120.075 118.700 0.221 0.000 2.434 134 N HA 0.093 4.835 4.740 0.002 0.000 0.266 134 N C 0.976 176.568 175.510 0.136 0.000 1.223 134 N CA -0.230 52.903 53.050 0.139 0.000 0.972 134 N CB 0.710 39.251 38.487 0.091 0.000 1.207 134 N HN 0.545 nan 8.380 nan 0.000 0.525 135 E N 0.329 120.598 120.200 0.114 0.000 2.204 135 E HA -0.164 4.187 4.350 0.002 0.000 0.195 135 E C 0.421 176.973 176.600 -0.079 0.000 0.990 135 E CA 1.009 57.469 56.400 0.099 0.000 0.821 135 E CB -0.182 29.634 29.700 0.192 0.000 0.750 135 E HN 0.594 nan 8.360 nan 0.000 0.477 136 D N -1.074 119.305 120.400 -0.035 0.000 2.328 136 D HA 0.079 4.720 4.640 0.002 0.000 0.226 136 D C 1.279 177.549 176.300 -0.050 0.000 1.066 136 D CA 0.683 54.634 54.000 -0.082 0.000 0.861 136 D CB 0.104 40.883 40.800 -0.033 0.000 0.912 136 D HN 0.158 nan 8.370 nan 0.000 0.521 137 G N 0.024 108.836 108.800 0.019 0.000 2.195 137 G HA2 -0.284 3.677 3.960 0.002 0.000 0.246 137 G HA3 -0.284 3.677 3.960 0.002 0.000 0.246 137 G C 0.463 175.524 174.900 0.268 0.000 0.984 137 G CA 0.334 45.496 45.100 0.104 0.000 0.633 137 G HN 0.810 nan 8.290 nan 0.000 0.525 138 S N 0.183 115.982 115.700 0.165 0.000 2.614 138 S HA 0.715 5.187 4.470 0.002 0.000 0.265 138 S C 0.502 175.155 174.600 0.090 0.000 1.303 138 S CA -0.785 57.484 58.200 0.114 0.000 1.000 138 S CB 1.535 64.767 63.200 0.053 0.000 0.935 138 S HN 0.626 nan 8.310 nan 0.000 0.551 139 L N 1.768 122.976 121.223 -0.025 0.000 2.367 139 L HA 0.308 4.649 4.340 0.002 0.000 0.275 139 L C 1.224 178.077 176.870 -0.028 0.000 1.129 139 L CA -0.407 54.352 54.840 -0.135 0.000 0.839 139 L CB 0.446 42.453 42.059 -0.088 0.000 1.133 139 L HN 0.751 nan 8.230 nan 0.000 0.453 140 R N 2.640 123.127 120.500 -0.022 0.000 2.522 140 R HA -0.018 4.323 4.340 0.002 0.000 0.284 140 R C -0.479 175.811 176.300 -0.017 0.000 1.032 140 R CA -0.421 55.672 56.100 -0.012 0.000 1.049 140 R CB 0.526 30.810 30.300 -0.027 0.000 0.956 140 R HN 0.478 nan 8.270 nan 0.000 0.422 141 Q N 2.672 122.447 119.800 -0.042 0.000 2.664 141 Q HA 0.114 4.455 4.340 0.002 0.000 0.223 141 Q C 0.083 176.020 176.000 -0.106 0.000 1.298 141 Q CA -0.224 55.548 55.803 -0.051 0.000 0.965 141 Q CB 0.703 29.415 28.738 -0.043 0.000 1.510 141 Q HN 0.621 nan 8.270 nan 0.000 0.567 142 T N -3.626 110.856 114.554 -0.120 0.000 2.880 142 T HA 0.308 4.659 4.350 0.002 0.000 0.279 142 T C 0.985 175.523 174.700 -0.270 0.000 0.990 142 T CA -0.575 61.415 62.100 -0.184 0.000 0.938 142 T CB 0.912 69.719 68.868 -0.102 0.000 1.206 142 T HN 0.190 nan 8.240 nan 0.000 0.573 143 V N 0.012 119.662 119.914 -0.440 0.000 2.490 143 V HA -0.031 4.090 4.120 0.002 0.000 0.250 143 V C 2.023 177.764 176.094 -0.588 0.000 1.061 143 V CA 1.754 63.727 62.300 -0.545 0.000 1.064 143 V CB -1.254 30.134 31.823 -0.726 0.000 0.670 143 V HN 0.793 nan 8.190 nan 0.000 0.461 144 F N -0.533 119.178 119.950 -0.398 0.000 2.113 144 F HA -0.050 4.491 4.527 0.023 0.000 0.297 144 F C 2.039 177.522 175.800 -0.528 0.000 1.103 144 F CA 1.825 59.477 58.000 -0.579 0.000 1.248 144 F CB -1.086 37.272 39.000 -1.069 0.000 0.999 144 F HN 0.180 nan 8.300 nan 0.000 0.475 145 L N 0.542 121.572 121.223 -0.323 0.000 2.017 145 L HA -0.186 4.155 4.340 0.002 0.000 0.208 145 L C 2.089 178.956 176.870 -0.006 0.000 1.073 145 L CA 1.733 56.569 54.840 -0.007 0.000 0.745 145 L CB -0.904 41.213 42.059 0.098 0.000 0.894 145 L HN -0.008 nan 8.230 nan 0.000 0.432 146 N N -0.766 117.887 118.700 -0.079 0.000 2.104 146 N HA -0.149 4.592 4.740 0.002 0.000 0.190 146 N C 1.763 177.241 175.510 -0.054 0.000 1.024 146 N CA 1.799 54.809 53.050 -0.068 0.000 0.853 146 N CB -0.358 38.063 38.487 -0.109 0.000 1.008 146 N HN 0.294 nan 8.380 nan 0.000 0.424 147 V N 0.407 120.274 119.914 -0.079 0.000 2.685 147 V HA 0.098 4.219 4.120 0.002 0.000 0.244 147 V C 1.989 178.088 176.094 0.008 0.000 1.054 147 V CA 0.784 63.055 62.300 -0.049 0.000 1.076 147 V CB 0.099 31.868 31.823 -0.090 0.000 0.725 147 V HN 0.158 nan 8.190 nan 0.000 0.467 148 I N -0.849 119.744 120.570 0.040 0.000 3.081 148 I HA 0.440 4.611 4.170 0.002 0.000 0.274 148 I C 1.239 177.437 176.117 0.136 0.000 1.178 148 I CA 0.952 62.316 61.300 0.107 0.000 1.460 148 I CB 0.195 38.300 38.000 0.175 0.000 1.137 148 I HN 0.464 nan 8.210 nan 0.000 0.443 149 G N 1.053 109.945 108.800 0.153 0.000 2.631 149 G HA2 -0.192 3.769 3.960 0.002 0.000 0.504 149 G HA3 -0.192 3.769 3.960 0.002 0.000 0.504 149 G C 0.325 175.386 174.900 0.269 0.000 1.306 149 G CA -0.220 44.979 45.100 0.165 0.000 0.897 149 G HN 0.211 nan 8.290 nan 0.000 0.520 150 E N -0.549 119.775 120.200 0.207 0.000 2.147 150 E HA -0.189 4.162 4.350 0.002 0.000 0.199 150 E C 1.733 178.427 176.600 0.158 0.000 1.005 150 E CA 1.369 57.891 56.400 0.203 0.000 0.810 150 E CB -0.071 29.730 29.700 0.168 0.000 0.736 150 E HN 0.490 nan 8.360 nan 0.000 0.460 151 D N 0.017 120.510 120.400 0.155 0.000 2.311 151 D HA -0.151 4.490 4.640 0.002 0.000 0.212 151 D C 1.737 178.087 176.300 0.083 0.000 0.972 151 D CA 0.594 54.658 54.000 0.108 0.000 0.887 151 D CB -0.062 40.804 40.800 0.110 0.000 0.915 151 D HN 0.409 nan 8.370 nan 0.000 0.497 152 Y N -0.014 120.320 120.300 0.056 0.000 2.274 152 Y HA -0.129 4.411 4.550 -0.017 0.000 0.290 152 Y C 2.045 177.925 175.900 -0.033 0.000 1.145 152 Y CA 0.956 59.075 58.100 0.031 0.000 1.203 152 Y CB -0.717 37.792 38.460 0.081 0.000 0.984 152 Y HN -0.072 nan 8.280 nan 0.000 0.533 153 I N 0.959 121.046 120.570 -0.805 0.000 2.163 153 I HA -0.132 4.039 4.170 0.002 0.000 0.240 153 I C -0.462 175.453 176.117 -0.338 0.000 1.081 153 I CA 0.969 61.826 61.300 -0.737 0.000 1.353 153 I CB -1.523 35.883 38.000 -0.989 0.000 1.054 153 I HN 0.163 nan 8.210 nan 0.000 0.407 154 P HA -0.164 nan 4.420 nan 0.000 0.216 154 P C 1.842 179.116 177.300 -0.043 0.000 1.150 154 P CA 1.639 64.623 63.100 -0.194 0.000 0.837 154 P CB -0.031 31.611 31.700 -0.096 0.000 0.786 155 I N -0.752 119.800 120.570 -0.030 0.000 2.179 155 I HA -0.248 3.924 4.170 0.002 0.000 0.242 155 I C 2.367 178.473 176.117 -0.018 0.000 1.088 155 I CA 1.445 62.748 61.300 0.006 0.000 1.357 155 I CB -0.844 37.183 38.000 0.045 0.000 1.051 155 I HN -0.085 nan 8.210 nan 0.000 0.409 156 A N 0.837 123.620 122.820 -0.062 0.000 1.883 156 A HA -0.232 4.089 4.320 0.002 0.000 0.217 156 A C 2.137 179.585 177.584 -0.226 0.000 1.186 156 A CA 1.692 53.630 52.037 -0.165 0.000 0.624 156 A CB -1.105 17.740 19.000 -0.259 0.000 0.822 156 A HN 0.337 nan 8.150 nan 0.000 0.444 157 F N -0.154 119.703 119.950 -0.155 0.000 2.146 157 F HA -0.180 4.374 4.527 0.044 0.000 0.298 157 F C 2.819 178.564 175.800 -0.091 0.000 1.096 157 F CA 1.872 59.794 58.000 -0.130 0.000 1.275 157 F CB -0.316 38.581 39.000 -0.173 0.000 1.008 157 F HN 0.274 nan 8.300 nan 0.000 0.480 158 Q N -0.581 119.274 119.800 0.091 0.000 2.124 158 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 158 Q C 2.127 178.130 176.000 0.006 0.000 0.977 158 Q CA 1.991 57.820 55.803 0.044 0.000 0.850 158 Q CB -0.379 28.376 28.738 0.029 0.000 0.901 158 Q HN 0.344 nan 8.270 nan 0.000 0.429 159 T N 0.623 115.162 114.554 -0.025 0.000 2.821 159 T HA -0.105 4.246 4.350 0.002 0.000 0.267 159 T C 1.850 176.498 174.700 -0.087 0.000 1.046 159 T CA 1.097 63.166 62.100 -0.051 0.000 1.139 159 T CB -0.196 68.635 68.868 -0.062 0.000 0.871 159 T HN 0.364 nan 8.240 nan 0.000 0.454 160 A N 1.880 124.627 122.820 -0.122 0.000 1.898 160 A HA -0.080 4.241 4.320 0.002 0.000 0.216 160 A C 2.253 179.793 177.584 -0.074 0.000 1.181 160 A CA 1.869 53.807 52.037 -0.164 0.000 0.620 160 A CB -0.517 18.347 19.000 -0.228 0.000 0.819 160 A HN 0.348 nan 8.150 nan 0.000 0.442 161 R N 0.260 120.755 120.500 -0.008 0.000 2.096 161 R HA -0.011 4.331 4.340 0.002 0.000 0.235 161 R C 2.016 178.319 176.300 0.006 0.000 1.127 161 R CA 1.887 58.003 56.100 0.026 0.000 0.968 161 R CB -0.724 29.607 30.300 0.051 0.000 0.861 161 R HN 0.376 nan 8.270 nan 0.000 0.440 162 A N 0.128 122.941 122.820 -0.012 0.000 1.930 162 A HA 0.068 4.389 4.320 0.002 0.000 0.217 162 A C 2.351 179.917 177.584 -0.031 0.000 1.175 162 A CA 1.429 53.456 52.037 -0.016 0.000 0.627 162 A CB -0.895 18.094 19.000 -0.019 0.000 0.815 162 A HN 0.480 nan 8.150 nan 0.000 0.443 163 A N -1.254 121.531 122.820 -0.058 0.000 1.930 163 A HA 0.030 4.352 4.320 0.002 0.000 0.217 163 A C 0.948 178.504 177.584 -0.046 0.000 1.175 163 A CA 1.740 53.731 52.037 -0.077 0.000 0.627 163 A CB -0.059 18.857 19.000 -0.141 0.000 0.815 163 A HN 0.392 nan 8.150 nan 0.000 0.443 164 D N -2.654 117.736 120.400 -0.018 0.000 2.527 164 D HA 0.296 4.938 4.640 0.002 0.000 0.242 164 D C -2.547 173.787 176.300 0.057 0.000 1.285 164 D CA -1.456 52.563 54.000 0.032 0.000 0.886 164 D CB 0.925 41.774 40.800 0.082 0.000 1.402 164 D HN -0.087 nan 8.370 nan 0.000 0.528 165 P HA -0.054 nan 4.420 nan 0.000 0.226 165 P C 0.902 178.242 177.300 0.066 0.000 1.146 165 P CA 0.679 63.809 63.100 0.050 0.000 0.773 165 P CB 0.298 32.018 31.700 0.034 0.000 0.772 166 N N -0.662 118.083 118.700 0.075 0.000 2.416 166 N HA 0.018 4.759 4.740 0.002 0.000 0.177 166 N C 0.863 176.440 175.510 0.111 0.000 1.036 166 N CA 0.328 53.426 53.050 0.081 0.000 0.901 166 N CB -0.108 38.422 38.487 0.071 0.000 0.976 166 N HN 0.104 nan 8.380 nan 0.000 0.444 167 A N 1.432 124.343 122.820 0.153 0.000 2.302 167 A HA 0.312 4.634 4.320 0.002 0.000 0.285 167 A C 0.227 177.941 177.584 0.215 0.000 1.105 167 A CA -0.368 51.795 52.037 0.209 0.000 0.816 167 A CB 0.753 19.967 19.000 0.356 0.000 1.067 167 A HN -0.096 nan 8.150 nan 0.000 0.489 168 K N 2.086 122.637 120.400 0.250 0.000 2.248 168 K HA 0.350 4.671 4.320 0.002 0.000 0.281 168 K C -0.848 175.994 176.600 0.403 0.000 1.054 168 K CA 0.086 56.541 56.287 0.281 0.000 0.903 168 K CB 0.980 33.685 32.500 0.342 0.000 1.077 168 K HN 0.589 nan 8.250 nan 0.000 0.474 169 L N 4.276 125.696 121.223 0.329 0.000 2.276 169 L HA 0.322 4.663 4.340 0.002 0.000 0.286 169 L C -0.387 176.774 176.870 0.484 0.000 1.061 169 L CA -0.691 54.404 54.840 0.425 0.000 0.807 169 L CB 0.016 42.326 42.059 0.418 0.000 1.177 169 L HN 0.401 nan 8.230 nan 0.000 0.429 170 Y N 3.006 123.516 120.300 0.351 0.000 2.509 170 Y HA 0.532 5.081 4.550 -0.001 0.000 0.341 170 Y C -0.063 176.081 175.900 0.407 0.000 1.038 170 Y CA -0.709 57.583 58.100 0.319 0.000 1.089 170 Y CB 2.340 40.924 38.460 0.207 0.000 1.241 170 Y HN 0.401 nan 8.280 nan 0.000 0.468 171 I N 2.834 123.714 120.570 0.518 0.000 2.378 171 I HA 0.416 4.587 4.170 0.002 0.000 0.291 171 I C -1.222 175.098 176.117 0.339 0.000 0.992 171 I CA -0.408 61.170 61.300 0.464 0.000 1.154 171 I CB 0.729 38.963 38.000 0.389 0.000 1.315 171 I HN 0.688 nan 8.210 nan 0.000 0.448 172 N N 5.375 124.237 118.700 0.270 0.000 2.314 172 N HA 0.511 5.252 4.740 0.002 0.000 0.304 172 N C -1.683 173.932 175.510 0.176 0.000 1.073 172 N CA -0.342 52.825 53.050 0.194 0.000 0.822 172 N CB 1.357 39.924 38.487 0.132 0.000 1.280 172 N HN 0.580 nan 8.380 nan 0.000 0.489 173 D N 0.134 120.617 120.400 0.138 0.000 2.622 173 D HA 0.220 4.861 4.640 0.002 0.000 0.255 173 D C -1.349 175.020 176.300 0.116 0.000 1.246 173 D CA -0.269 53.806 54.000 0.124 0.000 0.795 173 D CB 1.085 41.944 40.800 0.099 0.000 1.369 173 D HN 0.454 nan 8.370 nan 0.000 0.425 174 Y N -0.451 119.931 120.300 0.137 0.000 2.602 174 Y HA 0.518 5.063 4.550 -0.009 0.000 0.330 174 Y C 0.656 176.624 175.900 0.115 0.000 1.114 174 Y CA -0.826 57.343 58.100 0.114 0.000 1.182 174 Y CB 0.585 39.170 38.460 0.208 0.000 1.305 174 Y HN 0.583 nan 8.280 nan 0.000 0.502 175 N N 0.071 118.932 118.700 0.268 0.000 2.776 175 N HA -0.187 4.554 4.740 0.002 0.000 0.249 175 N C -0.999 174.513 175.510 0.004 0.000 1.111 175 N CA 0.641 53.738 53.050 0.078 0.000 0.711 175 N CB -0.993 37.561 38.487 0.113 0.000 1.065 175 N HN 0.638 nan 8.380 nan 0.000 0.556 176 L N -0.339 120.898 121.223 0.025 0.000 3.094 176 L HA 0.224 4.565 4.340 0.002 0.000 0.254 176 L C 0.356 177.228 176.870 0.003 0.000 1.298 176 L CA -0.251 54.606 54.840 0.027 0.000 1.050 176 L CB 0.268 42.331 42.059 0.008 0.000 1.420 176 L HN 0.121 nan 8.230 nan 0.000 0.548 177 D N -0.659 119.724 120.400 -0.029 0.000 2.349 177 D HA 0.048 4.690 4.640 0.002 0.000 0.214 177 D C 0.755 177.037 176.300 -0.030 0.000 1.063 177 D CA 0.422 54.401 54.000 -0.036 0.000 0.847 177 D CB 1.053 41.824 40.800 -0.050 0.000 0.933 177 D HN 0.144 nan 8.370 nan 0.000 0.513 178 S N -0.396 115.298 115.700 -0.010 0.000 2.538 178 S HA 0.533 5.004 4.470 0.002 0.000 0.288 178 S C 0.650 175.285 174.600 0.059 0.000 1.108 178 S CA -0.507 57.706 58.200 0.021 0.000 0.971 178 S CB 1.823 65.038 63.200 0.025 0.000 1.041 178 S HN 0.009 nan 8.310 nan 0.000 0.483 179 A N 2.955 125.797 122.820 0.037 0.000 2.066 179 A HA 0.045 4.366 4.320 0.002 0.000 0.218 179 A C 1.916 179.524 177.584 0.039 0.000 1.157 179 A CA 1.645 53.699 52.037 0.029 0.000 0.670 179 A CB -0.647 18.360 19.000 0.011 0.000 0.804 179 A HN 1.151 nan 8.150 nan 0.000 0.453 180 S N -2.315 113.422 115.700 0.061 0.000 2.524 180 S HA 0.129 4.600 4.470 0.002 0.000 0.216 180 S C 0.455 175.113 174.600 0.097 0.000 0.987 180 S CA -0.357 57.879 58.200 0.060 0.000 0.909 180 S CB -0.488 62.744 63.200 0.054 0.000 0.781 180 S HN 0.412 nan 8.310 nan 0.000 0.521 181 Y N 4.309 124.599 120.300 -0.015 0.000 2.442 181 Y HA 0.294 4.843 4.550 -0.000 0.000 0.330 181 Y C -1.897 173.987 175.900 -0.027 0.000 1.129 181 Y CA -2.206 55.886 58.100 -0.013 0.000 1.365 181 Y CB 0.642 39.097 38.460 -0.008 0.000 1.233 181 Y HN 0.009 nan 8.280 nan 0.000 0.529 182 P HA -0.229 nan 4.420 nan 0.000 0.216 182 P C 1.243 178.362 177.300 -0.303 0.000 1.153 182 P CA 2.143 65.029 63.100 -0.356 0.000 0.858 182 P CB 0.213 31.675 31.700 -0.396 0.000 0.789 183 K N -0.820 119.335 120.400 -0.409 0.000 2.057 183 K HA -0.120 4.202 4.320 0.002 0.000 0.207 183 K C 1.869 178.386 176.600 -0.139 0.000 1.049 183 K CA 1.982 58.169 56.287 -0.167 0.000 0.931 183 K CB -0.567 31.973 32.500 0.067 0.000 0.714 183 K HN 0.081 nan 8.250 nan 0.000 0.440 184 T N 1.217 115.773 114.554 0.003 0.000 2.652 184 T HA -0.194 4.158 4.350 0.002 0.000 0.267 184 T C 1.822 176.462 174.700 -0.100 0.000 1.039 184 T CA 1.681 63.765 62.100 -0.026 0.000 1.153 184 T CB -0.280 68.620 68.868 0.053 0.000 0.863 184 T HN 0.390 nan 8.240 nan 0.000 0.428 185 Q N 0.913 120.658 119.800 -0.091 0.000 2.084 185 Q HA 0.049 4.391 4.340 0.002 0.000 0.202 185 Q C 2.753 178.667 176.000 -0.142 0.000 0.978 185 Q CA 1.352 57.095 55.803 -0.099 0.000 0.844 185 Q CB -0.404 28.287 28.738 -0.079 0.000 0.898 185 Q HN 0.566 nan 8.270 nan 0.000 0.426 186 A N 1.118 123.829 122.820 -0.183 0.000 1.902 186 A HA -0.187 4.135 4.320 0.002 0.000 0.217 186 A C 2.077 179.457 177.584 -0.340 0.000 1.181 186 A CA 1.181 53.097 52.037 -0.202 0.000 0.623 186 A CB -0.679 18.230 19.000 -0.151 0.000 0.818 186 A HN 0.441 nan 8.150 nan 0.000 0.443 187 I N -0.482 119.743 120.570 -0.575 0.000 2.361 187 I HA -0.179 3.992 4.170 0.002 0.000 0.251 187 I C 2.131 178.113 176.117 -0.225 0.000 1.133 187 I CA 1.077 61.997 61.300 -0.634 0.000 1.413 187 I CB 0.061 37.686 38.000 -0.624 0.000 1.073 187 I HN 0.161 nan 8.210 nan 0.000 0.424 188 V N 1.468 121.277 119.914 -0.175 0.000 2.358 188 V HA -0.262 3.860 4.120 0.002 0.000 0.246 188 V C 2.137 178.171 176.094 -0.100 0.000 1.047 188 V CA 1.941 64.180 62.300 -0.103 0.000 1.035 188 V CB -0.933 30.840 31.823 -0.084 0.000 0.658 188 V HN 0.488 nan 8.190 nan 0.000 0.452 189 N N -0.024 118.602 118.700 -0.124 0.000 2.142 189 N HA -0.102 4.639 4.740 0.002 0.000 0.186 189 N C 2.007 177.405 175.510 -0.188 0.000 1.023 189 N CA 0.954 53.926 53.050 -0.129 0.000 0.852 189 N CB -0.344 38.071 38.487 -0.119 0.000 0.998 189 N HN 0.263 nan 8.380 nan 0.000 0.424 190 R N 0.884 121.249 120.500 -0.224 0.000 2.075 190 R HA 0.035 4.377 4.340 0.002 0.000 0.232 190 R C 2.232 178.256 176.300 -0.460 0.000 1.126 190 R CA 0.426 56.230 56.100 -0.493 0.000 0.963 190 R CB -1.117 28.968 30.300 -0.358 0.000 0.858 190 R HN 0.102 nan 8.270 nan 0.000 0.435 191 V N 1.475 121.377 119.914 -0.020 0.000 2.427 191 V HA -0.215 3.907 4.120 0.002 0.000 0.248 191 V C 2.338 178.466 176.094 0.057 0.000 1.051 191 V CA 1.567 63.985 62.300 0.198 0.000 1.048 191 V CB -0.354 31.544 31.823 0.125 0.000 0.666 191 V HN 0.303 nan 8.190 nan 0.000 0.456 192 K N -0.245 120.132 120.400 -0.038 0.000 2.032 192 K HA -0.224 4.097 4.320 0.002 0.000 0.209 192 K C 2.293 178.859 176.600 -0.057 0.000 1.048 192 K CA 1.742 58.001 56.287 -0.046 0.000 0.927 192 K CB -0.220 32.241 32.500 -0.064 0.000 0.712 192 K HN 0.579 nan 8.250 nan 0.000 0.441 193 Q N -0.467 119.250 119.800 -0.138 0.000 2.084 193 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 193 Q C 2.084 178.038 176.000 -0.077 0.000 0.978 193 Q CA 1.229 56.934 55.803 -0.164 0.000 0.844 193 Q CB -0.122 28.432 28.738 -0.306 0.000 0.898 193 Q HN 0.439 nan 8.270 nan 0.000 0.426 194 W N 1.424 122.691 121.300 -0.054 0.000 2.354 194 W HA -0.078 4.593 4.660 0.018 0.000 0.315 194 W C 2.244 178.710 176.519 -0.088 0.000 1.206 194 W CA 0.853 58.150 57.345 -0.079 0.000 1.290 194 W CB -0.625 28.759 29.460 -0.125 0.000 1.152 194 W HN 0.193 nan 8.180 nan 0.000 0.489 195 R N 0.055 120.643 120.500 0.147 0.000 2.096 195 R HA -0.110 4.231 4.340 0.002 0.000 0.235 195 R C 2.339 178.659 176.300 0.033 0.000 1.127 195 R CA 1.663 57.791 56.100 0.046 0.000 0.968 195 R CB -0.789 29.516 30.300 0.008 0.000 0.861 195 R HN 0.031 nan 8.270 nan 0.000 0.440 196 A N 0.781 123.617 122.820 0.027 0.000 2.070 196 A HA -0.040 4.282 4.320 0.002 0.000 0.220 196 A C 2.029 179.627 177.584 0.024 0.000 1.159 196 A CA 1.540 53.584 52.037 0.012 0.000 0.656 196 A CB -0.269 18.727 19.000 -0.005 0.000 0.800 196 A HN 0.376 nan 8.150 nan 0.000 0.453 197 A N -1.891 120.960 122.820 0.050 0.000 2.307 197 A HA 0.441 4.763 4.320 0.002 0.000 0.218 197 A C 1.664 179.279 177.584 0.053 0.000 1.228 197 A CA 1.046 53.119 52.037 0.059 0.000 0.857 197 A CB -0.853 18.206 19.000 0.099 0.000 0.897 197 A HN 1.788 nan 8.150 nan 0.000 0.495 198 G N -1.463 107.360 108.800 0.039 0.000 2.176 198 G HA2 -0.213 3.749 3.960 0.002 0.000 0.253 198 G HA3 -0.213 3.749 3.960 0.002 0.000 0.253 198 G C 0.216 175.126 174.900 0.017 0.000 0.979 198 G CA 0.082 45.197 45.100 0.025 0.000 0.641 198 G HN 0.764 nan 8.290 nan 0.000 0.530 199 V N 2.792 122.716 119.914 0.016 0.000 2.521 199 V HA 0.359 4.480 4.120 0.002 0.000 0.286 199 V C -1.095 174.950 176.094 -0.081 0.000 1.034 199 V CA -0.488 61.788 62.300 -0.041 0.000 1.045 199 V CB 1.169 32.928 31.823 -0.105 0.000 0.974 199 V HN 0.264 nan 8.190 nan 0.000 0.480 200 P HA 0.322 nan 4.420 nan 0.000 0.247 200 P C -0.539 176.706 177.300 -0.091 0.000 1.756 200 P CA 0.101 63.183 63.100 -0.029 0.000 1.117 200 P CB -0.071 31.659 31.700 0.048 0.000 1.869 201 I N 2.830 123.253 120.570 -0.245 0.000 2.330 201 I HA 0.182 4.354 4.170 0.002 0.000 0.286 201 I C 0.865 176.880 176.117 -0.170 0.000 1.025 201 I CA -0.382 60.703 61.300 -0.359 0.000 1.197 201 I CB 1.358 39.025 38.000 -0.555 0.000 1.358 201 I HN 0.034 nan 8.210 nan 0.000 0.467 202 D N 4.716 125.054 120.400 -0.103 0.000 2.289 202 D HA 0.099 4.740 4.640 0.002 0.000 0.207 202 D C 0.902 177.000 176.300 -0.336 0.000 0.966 202 D CA 0.600 54.516 54.000 -0.140 0.000 0.868 202 D CB 0.821 41.596 40.800 -0.043 0.000 0.943 202 D HN 0.679 nan 8.370 nan 0.000 0.514 203 G N -0.130 108.338 108.800 -0.554 0.000 2.677 203 G HA2 0.560 4.521 3.960 0.002 0.000 0.291 203 G HA3 0.560 4.521 3.960 0.002 0.000 0.291 203 G C -1.485 173.122 174.900 -0.489 0.000 1.435 203 G CA -0.687 43.894 45.100 -0.865 0.000 0.826 203 G HN -0.022 nan 8.290 nan 0.000 0.491 204 I N 0.946 121.396 120.570 -0.200 0.000 2.378 204 I HA 0.513 4.684 4.170 0.002 0.000 0.291 204 I C 0.673 176.945 176.117 0.258 0.000 0.992 204 I CA -0.744 60.593 61.300 0.061 0.000 1.154 204 I CB 2.106 40.123 38.000 0.028 0.000 1.315 204 I HN 0.570 nan 8.210 nan 0.000 0.448 205 G N 3.174 112.187 108.800 0.356 0.000 2.335 205 G HA2 0.375 4.336 3.960 0.002 0.000 0.316 205 G HA3 0.375 4.336 3.960 0.002 0.000 0.316 205 G C -0.740 174.233 174.900 0.120 0.000 1.129 205 G CA -0.251 45.019 45.100 0.284 0.000 0.899 205 G HN 0.476 nan 8.290 nan 0.000 0.448 206 S N 1.738 117.471 115.700 0.055 0.000 2.474 206 S HA 0.178 4.649 4.470 0.002 0.000 0.320 206 S C 1.390 175.946 174.600 -0.074 0.000 1.067 206 S CA -0.596 57.606 58.200 0.004 0.000 1.127 206 S CB 0.737 63.936 63.200 -0.002 0.000 0.971 206 S HN 0.678 nan 8.310 nan 0.000 0.472 207 Q N 2.084 121.821 119.800 -0.105 0.000 2.062 207 Q HA -0.116 4.225 4.340 0.002 0.000 0.209 207 Q C 0.146 175.902 176.000 -0.406 0.000 0.996 207 Q CA 1.488 57.100 55.803 -0.318 0.000 0.859 207 Q CB -0.409 28.171 28.738 -0.264 0.000 0.920 207 Q HN 0.891 nan 8.270 nan 0.000 0.415 208 T N 0.546 114.968 114.554 -0.221 0.000 3.967 208 T HA -0.122 4.229 4.350 0.002 0.000 0.366 208 T C -0.781 173.815 174.700 -0.174 0.000 0.759 208 T CA 0.287 62.294 62.100 -0.155 0.000 1.971 208 T CB -1.624 67.168 68.868 -0.127 0.000 1.806 208 T HN 0.356 nan 8.240 nan 0.000 0.825 209 H N 1.280 120.378 119.070 0.045 0.000 2.908 209 H HA 0.449 5.002 4.556 -0.005 0.000 0.269 209 H C 0.927 176.278 175.328 0.038 0.000 1.303 209 H CA -0.303 55.796 56.048 0.084 0.000 1.341 209 H CB 0.214 30.071 29.762 0.159 0.000 1.519 209 H HN 0.483 nan 8.280 nan 0.000 0.505 210 L N 1.115 122.390 121.223 0.088 0.000 2.387 210 L HA 0.371 4.712 4.340 0.002 0.000 0.266 210 L C 0.795 177.671 176.870 0.010 0.000 1.059 210 L CA -0.602 54.249 54.840 0.019 0.000 0.801 210 L CB 1.215 43.246 42.059 -0.047 0.000 1.223 210 L HN 0.323 nan 8.230 nan 0.000 0.456 211 S N -0.186 115.509 115.700 -0.009 0.000 2.704 211 S HA 0.632 5.103 4.470 0.002 0.000 0.305 211 S C -0.200 174.389 174.600 -0.018 0.000 1.107 211 S CA -0.680 57.512 58.200 -0.013 0.000 0.993 211 S CB 1.834 65.025 63.200 -0.015 0.000 1.110 211 S HN 0.690 nan 8.310 nan 0.000 0.534 212 A N 0.368 123.182 122.820 -0.010 0.000 2.567 212 A HA 0.447 4.768 4.320 0.002 0.000 0.240 212 A C 1.498 179.076 177.584 -0.010 0.000 1.053 212 A CA 0.663 52.696 52.037 -0.006 0.000 0.755 212 A CB -1.259 17.742 19.000 0.003 0.000 0.978 212 A HN 1.851 nan 8.150 nan 0.000 0.507 213 G N 1.366 110.159 108.800 -0.011 0.000 2.205 213 G HA2 -0.321 3.640 3.960 0.002 0.000 0.261 213 G HA3 -0.321 3.640 3.960 0.002 0.000 0.261 213 G C 0.759 175.649 174.900 -0.017 0.000 0.980 213 G CA 0.827 45.922 45.100 -0.010 0.000 0.632 213 G HN 0.829 nan 8.290 nan 0.000 0.533 214 Q N 0.205 119.989 119.800 -0.027 0.000 2.472 214 Q HA 0.234 4.575 4.340 0.002 0.000 0.208 214 Q C 2.657 178.634 176.000 -0.038 0.000 0.958 214 Q CA 0.677 56.460 55.803 -0.033 0.000 0.932 214 Q CB -0.071 28.645 28.738 -0.038 0.000 1.007 214 Q HN 0.575 nan 8.270 nan 0.000 0.508 215 G N 1.186 109.961 108.800 -0.043 0.000 2.442 215 G HA2 -0.286 3.675 3.960 0.002 0.000 0.219 215 G HA3 -0.286 3.675 3.960 0.002 0.000 0.219 215 G C 1.476 176.362 174.900 -0.025 0.000 1.141 215 G CA 0.830 45.903 45.100 -0.044 0.000 0.763 215 G HN 0.422 nan 8.290 nan 0.000 0.554 216 A N 0.827 123.637 122.820 -0.016 0.000 1.978 216 A HA 0.131 4.452 4.320 0.002 0.000 0.220 216 A C 2.666 180.244 177.584 -0.010 0.000 1.170 216 A CA 2.039 54.071 52.037 -0.008 0.000 0.636 216 A CB -0.903 18.094 19.000 -0.004 0.000 0.810 216 A HN 0.527 nan 8.150 nan 0.000 0.448 217 G N -0.653 108.138 108.800 -0.015 0.000 2.422 217 G HA2 -0.064 3.897 3.960 0.002 0.000 0.218 217 G HA3 -0.064 3.897 3.960 0.002 0.000 0.218 217 G C 1.396 176.287 174.900 -0.014 0.000 1.140 217 G CA 1.112 46.204 45.100 -0.013 0.000 0.775 217 G HN 0.344 nan 8.290 nan 0.000 0.545 218 V N 0.988 120.890 119.914 -0.020 0.000 2.594 218 V HA -0.089 4.033 4.120 0.002 0.000 0.253 218 V C 2.788 178.874 176.094 -0.014 0.000 1.069 218 V CA 0.956 63.244 62.300 -0.020 0.000 1.082 218 V CB -0.362 31.444 31.823 -0.029 0.000 0.680 218 V HN 0.354 nan 8.190 nan 0.000 0.469 219 L N -0.638 120.578 121.223 -0.011 0.000 2.187 219 L HA -0.247 4.095 4.340 0.002 0.000 0.213 219 L C 2.486 179.352 176.870 -0.006 0.000 1.100 219 L CA 1.466 56.302 54.840 -0.007 0.000 0.765 219 L CB -0.243 41.814 42.059 -0.004 0.000 0.904 219 L HN 0.384 nan 8.230 nan 0.000 0.437 220 Q N -1.495 118.301 119.800 -0.006 0.000 2.390 220 Q HA 0.144 4.486 4.340 0.002 0.000 0.216 220 Q C 2.275 178.273 176.000 -0.004 0.000 0.916 220 Q CA 0.968 56.769 55.803 -0.004 0.000 0.911 220 Q CB -0.068 28.670 28.738 -0.000 0.000 1.035 220 Q HN 0.373 nan 8.270 nan 0.000 0.541 221 A N 0.445 123.262 122.820 -0.004 0.000 1.902 221 A HA -0.156 4.166 4.320 0.002 0.000 0.217 221 A C 1.916 179.494 177.584 -0.008 0.000 1.181 221 A CA 1.203 53.238 52.037 -0.003 0.000 0.623 221 A CB -0.662 18.336 19.000 -0.003 0.000 0.818 221 A HN 0.337 nan 8.150 nan 0.000 0.443 222 L N 0.277 121.493 121.223 -0.011 0.000 2.017 222 L HA -0.051 4.290 4.340 0.002 0.000 0.208 222 L C -0.737 176.126 176.870 -0.012 0.000 1.073 222 L CA 2.300 57.133 54.840 -0.012 0.000 0.745 222 L CB -1.154 40.895 42.059 -0.015 0.000 0.894 222 L HN 0.176 nan 8.230 nan 0.000 0.432 223 P HA -0.174 nan 4.420 nan 0.000 0.216 223 P C 1.858 179.149 177.300 -0.015 0.000 1.150 223 P CA 1.075 64.167 63.100 -0.013 0.000 0.837 223 P CB -0.079 31.615 31.700 -0.011 0.000 0.786 224 L N -1.042 120.172 121.223 -0.015 0.000 2.056 224 L HA -0.090 4.251 4.340 0.002 0.000 0.207 224 L C 2.146 179.001 176.870 -0.025 0.000 1.078 224 L CA 1.704 56.533 54.840 -0.019 0.000 0.749 224 L CB -1.423 40.626 42.059 -0.016 0.000 0.901 224 L HN -0.122 nan 8.230 nan 0.000 0.433 225 L N -0.417 120.793 121.223 -0.022 0.000 2.046 225 L HA -0.177 4.164 4.340 0.002 0.000 0.208 225 L C 2.625 179.481 176.870 -0.024 0.000 1.077 225 L CA 1.222 56.047 54.840 -0.025 0.000 0.747 225 L CB -0.848 41.202 42.059 -0.015 0.000 0.896 225 L HN 0.407 nan 8.230 nan 0.000 0.432 226 A N -0.141 122.667 122.820 -0.020 0.000 2.019 226 A HA -0.186 4.135 4.320 0.002 0.000 0.219 226 A C 2.395 179.964 177.584 -0.025 0.000 1.164 226 A CA 1.608 53.632 52.037 -0.021 0.000 0.644 226 A CB -0.565 18.425 19.000 -0.017 0.000 0.805 226 A HN 0.535 nan 8.150 nan 0.000 0.449 227 S N -0.246 115.439 115.700 -0.025 0.000 2.595 227 S HA 0.199 4.670 4.470 0.002 0.000 0.235 227 S C 1.689 176.270 174.600 -0.031 0.000 0.974 227 S CA 0.888 59.072 58.200 -0.026 0.000 0.942 227 S CB -0.427 62.758 63.200 -0.025 0.000 0.766 227 S HN 0.801 nan 8.310 nan 0.000 0.536 228 A N 1.130 123.930 122.820 -0.034 0.000 2.121 228 A HA 0.446 4.767 4.320 0.002 0.000 0.218 228 A C 1.956 179.520 177.584 -0.033 0.000 1.154 228 A CA 0.881 52.896 52.037 -0.036 0.000 0.679 228 A CB -1.256 17.722 19.000 -0.036 0.000 0.795 228 A HN 1.583 nan 8.150 nan 0.000 0.458 229 G N -1.203 107.577 108.800 -0.033 0.000 2.175 229 G HA2 -0.223 3.739 3.960 0.002 0.000 0.244 229 G HA3 -0.223 3.739 3.960 0.002 0.000 0.244 229 G C 0.509 175.386 174.900 -0.038 0.000 0.982 229 G CA 0.814 45.896 45.100 -0.031 0.000 0.641 229 G HN 1.473 nan 8.290 nan 0.000 0.527 230 T N -1.060 113.464 114.554 -0.051 0.000 2.898 230 T HA 0.523 4.874 4.350 0.002 0.000 0.301 230 T C -0.556 174.104 174.700 -0.067 0.000 1.049 230 T CA -0.496 61.560 62.100 -0.074 0.000 1.095 230 T CB 1.720 70.521 68.868 -0.112 0.000 0.976 230 T HN -0.033 nan 8.240 nan 0.000 0.539 231 P HA -0.004 nan 4.420 nan 0.000 0.218 231 P C 0.145 177.420 177.300 -0.042 0.000 1.148 231 P CA 1.161 64.235 63.100 -0.043 0.000 0.822 231 P CB 0.153 31.834 31.700 -0.033 0.000 0.784 232 E N -1.749 118.398 120.200 -0.089 0.000 2.429 232 E HA 0.507 4.858 4.350 0.002 0.000 0.276 232 E C -1.283 175.263 176.600 -0.090 0.000 0.953 232 E CA -1.157 55.210 56.400 -0.055 0.000 0.787 232 E CB 2.846 32.557 29.700 0.019 0.000 1.307 232 E HN -0.240 nan 8.360 nan 0.000 0.458 233 V N -2.526 117.407 119.914 0.032 0.000 3.049 233 V HA 1.011 5.132 4.120 0.002 0.000 0.309 233 V C -1.273 174.931 176.094 0.183 0.000 1.148 233 V CA -0.696 61.657 62.300 0.089 0.000 0.990 233 V CB 1.514 33.356 31.823 0.032 0.000 1.039 233 V HN 0.922 nan 8.190 nan 0.000 0.430 234 A N 3.158 126.115 122.820 0.229 0.000 2.612 234 A HA 0.852 5.174 4.320 0.002 0.000 0.293 234 A C -1.388 176.224 177.584 0.048 0.000 1.075 234 A CA -0.642 51.473 52.037 0.130 0.000 0.680 234 A CB 1.759 20.868 19.000 0.182 0.000 1.279 234 A HN 0.970 nan 8.150 nan 0.000 0.411 235 I N 2.777 123.330 120.570 -0.027 0.000 2.301 235 I HA 0.223 4.394 4.170 0.002 0.000 0.292 235 I C 1.547 177.628 176.117 -0.059 0.000 1.046 235 I CA 0.431 61.694 61.300 -0.061 0.000 1.282 235 I CB 0.194 38.137 38.000 -0.094 0.000 1.409 235 I HN 0.883 nan 8.210 nan 0.000 0.484 236 T N 1.660 116.157 114.554 -0.095 0.000 3.040 236 T HA 0.201 4.553 4.350 0.002 0.000 0.252 236 T C 0.676 175.256 174.700 -0.201 0.000 1.064 236 T CA 0.211 62.235 62.100 -0.127 0.000 1.110 236 T CB 0.177 68.945 68.868 -0.166 0.000 0.921 236 T HN 0.573 nan 8.240 nan 0.000 0.480 237 E N 1.111 121.098 120.200 -0.356 0.000 4.120 237 E HA 0.322 4.674 4.350 0.002 0.000 0.202 237 E C -1.079 175.326 176.600 -0.325 0.000 1.067 237 E CA -0.508 55.578 56.400 -0.524 0.000 1.424 237 E CB 0.730 29.601 29.700 -1.382 0.000 1.164 237 E HN 0.243 nan 8.360 nan 0.000 0.439 238 L N 2.865 124.055 121.223 -0.055 0.000 2.499 238 L HA 0.148 4.489 4.340 0.002 0.000 0.273 238 L C -0.673 176.341 176.870 0.241 0.000 1.195 238 L CA 0.703 55.565 54.840 0.036 0.000 0.882 238 L CB 0.153 42.263 42.059 0.085 0.000 1.133 238 L HN 0.185 nan 8.230 nan 0.000 0.483 239 D N 3.090 123.616 120.400 0.209 0.000 2.706 239 D HA 0.477 5.119 4.640 0.002 0.000 0.225 239 D C -1.521 174.854 176.300 0.125 0.000 1.241 239 D CA -0.541 53.647 54.000 0.313 0.000 0.784 239 D CB 1.260 42.356 40.800 0.494 0.000 1.521 239 D HN 0.278 nan 8.370 nan 0.000 0.461 240 V N 0.228 120.181 119.914 0.065 0.000 2.525 240 V HA 0.776 4.898 4.120 0.002 0.000 0.299 240 V C 0.349 176.481 176.094 0.063 0.000 1.034 240 V CA -1.033 61.244 62.300 -0.037 0.000 0.863 240 V CB 1.443 33.090 31.823 -0.294 0.000 0.999 240 V HN 0.998 nan 8.190 nan 0.000 0.423 241 A N 3.403 126.247 122.820 0.040 0.000 2.548 241 A HA 0.504 4.826 4.320 0.002 0.000 0.247 241 A C 1.584 179.195 177.584 0.045 0.000 1.067 241 A CA 1.064 53.121 52.037 0.034 0.000 0.757 241 A CB -0.529 18.471 19.000 0.001 0.000 0.996 241 A HN 2.334 nan 8.150 nan 0.000 0.504 242 G N 1.645 110.482 108.800 0.062 0.000 2.268 242 G HA2 0.108 4.069 3.960 0.002 0.000 0.240 242 G HA3 0.108 4.069 3.960 0.002 0.000 0.240 242 G C 1.120 176.086 174.900 0.110 0.000 1.010 242 G CA 1.026 46.166 45.100 0.065 0.000 0.618 242 G HN 2.663 nan 8.290 nan 0.000 0.516 243 A N -0.933 121.991 122.820 0.174 0.000 2.704 243 A HA 0.088 4.410 4.320 0.002 0.000 0.299 243 A C 1.269 179.024 177.584 0.286 0.000 1.507 243 A CA 1.950 54.188 52.037 0.335 0.000 0.776 243 A CB -1.945 17.223 19.000 0.280 0.000 1.027 243 A HN 2.508 nan 8.150 nan 0.000 0.475 244 S N -0.314 115.505 115.700 0.198 0.000 2.549 244 S HA 0.452 4.924 4.470 0.002 0.000 0.283 244 S C -0.535 174.194 174.600 0.215 0.000 1.320 244 S CA -0.552 57.737 58.200 0.150 0.000 1.058 244 S CB 0.710 63.960 63.200 0.083 0.000 0.882 244 S HN 0.283 nan 8.310 nan 0.000 0.498 245 P HA -0.042 nan 4.420 nan 0.000 0.218 245 P C 1.415 178.797 177.300 0.136 0.000 1.149 245 P CA 1.153 64.340 63.100 0.145 0.000 0.817 245 P CB -0.165 31.576 31.700 0.068 0.000 0.785 246 T N -0.428 114.181 114.554 0.091 0.000 2.652 246 T HA -0.168 4.183 4.350 0.002 0.000 0.267 246 T C 1.436 176.172 174.700 0.060 0.000 1.039 246 T CA 1.661 63.799 62.100 0.062 0.000 1.153 246 T CB -1.052 67.840 68.868 0.040 0.000 0.863 246 T HN 0.177 nan 8.240 nan 0.000 0.428 247 D N -0.045 120.383 120.400 0.048 0.000 2.097 247 D HA -0.072 4.569 4.640 0.002 0.000 0.195 247 D C 1.988 178.274 176.300 -0.022 0.000 0.989 247 D CA 1.169 55.159 54.000 -0.017 0.000 0.827 247 D CB -0.301 40.452 40.800 -0.080 0.000 0.966 247 D HN 0.390 nan 8.370 nan 0.000 0.456 248 Y N 1.065 121.395 120.300 0.050 0.000 2.181 248 Y HA -0.170 4.380 4.550 0.001 0.000 0.288 248 Y C 2.561 178.495 175.900 0.058 0.000 1.146 248 Y CA 0.568 58.709 58.100 0.068 0.000 1.164 248 Y CB -0.513 37.993 38.460 0.077 0.000 0.982 248 Y HN -0.182 nan 8.280 nan 0.000 0.515 249 V N 0.226 120.258 119.914 0.197 0.000 2.407 249 V HA -0.292 3.829 4.120 0.002 0.000 0.248 249 V C 2.010 178.151 176.094 0.078 0.000 1.055 249 V CA 1.876 64.246 62.300 0.117 0.000 1.049 249 V CB -0.599 31.268 31.823 0.074 0.000 0.662 249 V HN 0.433 nan 8.190 nan 0.000 0.455 250 N N 0.275 119.008 118.700 0.056 0.000 2.120 250 N HA -0.125 4.616 4.740 0.002 0.000 0.188 250 N C 1.745 177.266 175.510 0.017 0.000 1.024 250 N CA 1.363 54.428 53.050 0.026 0.000 0.852 250 N CB -0.415 38.077 38.487 0.009 0.000 1.003 250 N HN 0.356 nan 8.380 nan 0.000 0.424 251 V N 0.385 120.309 119.914 0.016 0.000 2.427 251 V HA -0.124 3.998 4.120 0.002 0.000 0.248 251 V C 2.367 178.470 176.094 0.016 0.000 1.051 251 V CA 0.960 63.261 62.300 0.000 0.000 1.048 251 V CB -0.369 31.441 31.823 -0.022 0.000 0.666 251 V HN 0.055 nan 8.190 nan 0.000 0.456 252 V N 0.579 120.532 119.914 0.065 0.000 2.307 252 V HA -0.218 3.903 4.120 0.002 0.000 0.245 252 V C 2.345 178.455 176.094 0.028 0.000 1.045 252 V CA 2.065 64.403 62.300 0.064 0.000 1.024 252 V CB -0.823 31.085 31.823 0.142 0.000 0.651 252 V HN 0.541 nan 8.190 nan 0.000 0.449 253 N N 0.521 119.239 118.700 0.031 0.000 2.166 253 N HA -0.116 4.626 4.740 0.002 0.000 0.186 253 N C 1.860 177.371 175.510 0.002 0.000 1.019 253 N CA 1.582 54.642 53.050 0.016 0.000 0.856 253 N CB -0.505 37.993 38.487 0.017 0.000 0.993 253 N HN 0.495 nan 8.380 nan 0.000 0.426 254 A N 0.212 123.031 122.820 -0.002 0.000 1.902 254 A HA -0.178 4.144 4.320 0.002 0.000 0.217 254 A C 2.685 180.257 177.584 -0.019 0.000 1.181 254 A CA 1.550 53.581 52.037 -0.011 0.000 0.623 254 A CB -1.203 17.789 19.000 -0.015 0.000 0.818 254 A HN 0.494 nan 8.150 nan 0.000 0.443 255 c N -0.648 117.935 118.600 -0.029 0.000 2.457 255 c HA 0.082 4.654 4.570 0.002 0.000 0.278 255 c C 2.571 176.638 174.090 -0.038 0.000 1.309 255 c CA 0.939 57.240 56.329 -0.046 0.000 1.735 255 c CB -1.517 40.943 42.510 -0.084 0.000 1.992 255 c HN 0.579 nan 8.230 nan 0.000 0.493 256 L N 0.906 122.115 121.223 -0.024 0.000 2.201 256 L HA -0.095 4.247 4.340 0.002 0.000 0.212 256 L C 2.211 179.074 176.870 -0.012 0.000 1.105 256 L CA 1.662 56.493 54.840 -0.015 0.000 0.775 256 L CB -0.765 41.293 42.059 -0.003 0.000 0.913 256 L HN 0.526 nan 8.230 nan 0.000 0.440 257 N N -1.023 117.670 118.700 -0.011 0.000 2.409 257 N HA -0.021 4.720 4.740 0.002 0.000 0.179 257 N C 0.097 175.600 175.510 -0.011 0.000 1.032 257 N CA 0.060 53.104 53.050 -0.009 0.000 0.898 257 N CB 0.530 39.012 38.487 -0.007 0.000 0.971 257 N HN 0.018 nan 8.380 nan 0.000 0.441 258 V N 2.107 122.012 119.914 -0.015 0.000 2.333 258 V HA 0.075 4.196 4.120 0.002 0.000 0.274 258 V C 0.833 176.917 176.094 -0.016 0.000 1.028 258 V CA -0.284 62.007 62.300 -0.015 0.000 0.851 258 V CB 1.395 33.208 31.823 -0.017 0.000 1.000 258 V HN 0.170 nan 8.190 nan 0.000 0.456 259 Q N 2.498 122.291 119.800 -0.012 0.000 2.135 259 Q HA -0.171 4.170 4.340 0.002 0.000 0.204 259 Q C 2.031 178.026 176.000 -0.010 0.000 0.981 259 Q CA 1.808 57.605 55.803 -0.010 0.000 0.856 259 Q CB -0.093 28.641 28.738 -0.007 0.000 0.902 259 Q HN 0.931 nan 8.270 nan 0.000 0.425 260 S N -0.670 115.024 115.700 -0.010 0.000 2.607 260 S HA -0.005 4.466 4.470 0.002 0.000 0.224 260 S C 0.792 175.391 174.600 -0.000 0.000 0.969 260 S CA -0.354 57.843 58.200 -0.005 0.000 0.927 260 S CB -0.259 62.935 63.200 -0.010 0.000 0.772 260 S HN 0.346 nan 8.310 nan 0.000 0.533 261 c N 3.542 122.134 118.600 -0.014 0.000 2.442 261 c HA 0.496 5.067 4.570 0.002 0.000 0.362 261 c C 1.988 176.043 174.090 -0.059 0.000 1.242 261 c CA -0.375 55.938 56.329 -0.027 0.000 1.741 261 c CB -1.009 41.474 42.510 -0.046 0.000 2.378 261 c HN 0.532 nan 8.230 nan 0.000 0.549 262 V N 5.050 124.934 119.914 -0.051 0.000 2.719 262 V HA 0.482 4.603 4.120 0.002 0.000 0.252 262 V C 1.064 176.921 176.094 -0.396 0.000 1.065 262 V CA 1.358 63.592 62.300 -0.111 0.000 1.086 262 V CB -1.105 30.739 31.823 0.035 0.000 0.700 262 V HN 1.212 nan 8.190 nan 0.000 0.467 263 G N -0.731 107.758 108.800 -0.518 0.000 2.320 263 G HA2 0.542 4.504 3.960 0.002 0.000 0.296 263 G HA3 0.542 4.504 3.960 0.002 0.000 0.296 263 G C -1.791 172.754 174.900 -0.591 0.000 1.306 263 G CA -0.582 44.001 45.100 -0.862 0.000 0.836 263 G HN 0.238 nan 8.290 nan 0.000 0.517 264 I N 0.054 120.264 120.570 -0.600 0.000 2.608 264 I HA 0.590 4.761 4.170 0.002 0.000 0.295 264 I C -0.470 175.546 176.117 -0.169 0.000 1.049 264 I CA -0.759 60.280 61.300 -0.435 0.000 1.063 264 I CB 2.825 40.356 38.000 -0.782 0.000 1.248 264 I HN 0.369 nan 8.210 nan 0.000 0.424 265 T N 4.363 118.931 114.554 0.023 0.000 2.840 265 T HA 0.431 4.782 4.350 0.002 0.000 0.287 265 T C -0.427 174.397 174.700 0.206 0.000 0.991 265 T CA -0.421 61.783 62.100 0.173 0.000 0.964 265 T CB 1.781 70.747 68.868 0.164 0.000 0.954 265 T HN 0.155 nan 8.240 nan 0.000 0.438 266 V N 3.492 123.588 119.914 0.304 0.000 2.509 266 V HA 0.264 4.385 4.120 0.002 0.000 0.284 266 V C 0.107 176.401 176.094 0.334 0.000 1.047 266 V CA -0.802 61.718 62.300 0.366 0.000 0.952 266 V CB 1.481 33.584 31.823 0.467 0.000 0.988 266 V HN 0.905 nan 8.190 nan 0.000 0.469 267 W N 5.971 127.325 121.300 0.089 0.000 1.303 267 W HA 0.469 5.112 4.660 -0.028 0.000 0.478 267 W C 0.640 177.189 176.519 0.050 0.000 0.604 267 W CA 0.578 57.940 57.345 0.028 0.000 2.319 267 W CB 0.082 29.582 29.460 0.068 0.000 1.443 267 W HN 0.888 nan 8.180 nan 0.000 0.249 268 G N -0.030 108.698 108.800 -0.120 0.000 2.381 268 G HA2 -0.134 3.827 3.960 0.002 0.000 0.672 268 G HA3 -0.134 3.827 3.960 0.002 0.000 0.672 268 G C -0.665 174.202 174.900 -0.055 0.000 1.324 268 G CA -0.604 44.406 45.100 -0.149 0.000 0.975 268 G HN 0.050 nan 8.290 nan 0.000 0.593 269 V N 0.532 120.413 119.914 -0.055 0.000 2.784 269 V HA 0.642 4.763 4.120 0.002 0.000 0.231 269 V C 1.779 177.948 176.094 0.125 0.000 1.128 269 V CA 1.981 64.285 62.300 0.006 0.000 1.178 269 V CB -0.243 31.525 31.823 -0.091 0.000 0.943 269 V HN 1.917 nan 8.190 nan 0.000 0.500 270 A N 0.031 122.868 122.820 0.027 0.000 2.305 270 A HA 0.386 4.708 4.320 0.002 0.000 0.322 270 A C 0.772 178.333 177.584 -0.039 0.000 1.187 270 A CA -0.309 51.686 52.037 -0.069 0.000 0.825 270 A CB 0.506 19.212 19.000 -0.490 0.000 1.164 270 A HN 0.386 nan 8.150 nan 0.000 0.498 271 D N 2.209 122.601 120.400 -0.012 0.000 2.157 271 D HA -0.163 4.478 4.640 0.002 0.000 0.191 271 D C -0.778 175.519 176.300 -0.005 0.000 1.004 271 D CA 2.268 56.279 54.000 0.017 0.000 0.854 271 D CB -1.290 39.516 40.800 0.010 0.000 0.936 271 D HN 0.425 nan 8.370 nan 0.000 0.446 272 P HA -0.060 nan 4.420 nan 0.000 0.220 272 P C 0.492 177.783 177.300 -0.015 0.000 1.148 272 P CA 1.136 64.209 63.100 -0.044 0.000 0.803 272 P CB 0.063 31.714 31.700 -0.082 0.000 0.782 273 D N -1.479 118.910 120.400 -0.018 0.000 2.328 273 D HA 0.036 4.677 4.640 0.002 0.000 0.221 273 D C 0.602 176.932 176.300 0.051 0.000 1.072 273 D CA 0.393 54.397 54.000 0.006 0.000 0.850 273 D CB -0.109 40.682 40.800 -0.015 0.000 0.922 273 D HN 0.106 nan 8.370 nan 0.000 0.516 274 S N 0.921 116.678 115.700 0.095 0.000 2.580 274 S HA 0.068 4.539 4.470 0.002 0.000 0.274 274 S C 1.267 176.034 174.600 0.278 0.000 1.329 274 S CA -0.866 57.463 58.200 0.215 0.000 1.036 274 S CB 0.674 64.010 63.200 0.227 0.000 0.919 274 S HN 0.352 nan 8.310 nan 0.000 0.515 275 W N 5.040 126.395 121.300 0.092 0.000 2.721 275 W HA 0.143 4.821 4.660 0.029 0.000 0.245 275 W C 0.360 176.914 176.519 0.059 0.000 1.276 275 W CA -0.011 57.386 57.345 0.087 0.000 1.342 275 W CB -0.863 28.688 29.460 0.151 0.000 1.135 275 W HN 0.702 nan 8.180 nan 0.000 0.654 276 R N 0.257 120.654 120.500 -0.171 0.000 2.727 276 R HA 0.351 4.692 4.340 0.002 0.000 0.410 276 R C 1.871 178.123 176.300 -0.079 0.000 1.101 276 R CA 0.366 56.276 56.100 -0.316 0.000 1.045 276 R CB 0.299 30.339 30.300 -0.433 0.000 1.380 276 R HN -0.005 nan 8.270 nan 0.000 0.587 277 A N 1.262 124.076 122.820 -0.010 0.000 1.940 277 A HA -0.300 4.021 4.320 0.002 0.000 0.221 277 A C 2.147 179.724 177.584 -0.010 0.000 1.190 277 A CA 2.486 54.530 52.037 0.011 0.000 0.647 277 A CB -0.581 18.427 19.000 0.013 0.000 0.821 277 A HN 0.475 nan 8.150 nan 0.000 0.457 278 S N -0.549 115.129 115.700 -0.035 0.000 2.462 278 S HA -0.162 4.309 4.470 0.002 0.000 0.243 278 S C 1.463 176.046 174.600 -0.028 0.000 1.003 278 S CA 2.031 60.210 58.200 -0.035 0.000 0.970 278 S CB -1.125 62.044 63.200 -0.051 0.000 0.762 278 S HN 1.008 nan 8.310 nan 0.000 0.510 279 T N -1.420 113.118 114.554 -0.027 0.000 3.134 279 T HA 0.237 4.588 4.350 0.002 0.000 0.260 279 T C 0.606 175.322 174.700 0.027 0.000 1.027 279 T CA 0.409 62.504 62.100 -0.009 0.000 0.913 279 T CB -0.826 68.027 68.868 -0.025 0.000 1.046 279 T HN 0.935 nan 8.240 nan 0.000 0.553 280 T N 1.250 115.824 114.554 0.033 0.000 3.151 280 T HA -0.104 4.247 4.350 0.002 0.000 0.438 280 T C -1.372 173.390 174.700 0.104 0.000 0.772 280 T CA 0.619 62.754 62.100 0.057 0.000 2.200 280 T CB -1.599 67.292 68.868 0.039 0.000 1.653 280 T HN 0.415 nan 8.240 nan 0.000 0.581 281 P HA 0.359 nan 4.420 nan 0.000 0.261 281 P C 0.641 178.142 177.300 0.335 0.000 1.268 281 P CA -0.282 62.951 63.100 0.221 0.000 0.833 281 P CB 0.423 32.243 31.700 0.200 0.000 1.231 282 L N -0.745 120.636 121.223 0.263 0.000 2.397 282 L HA 0.364 4.705 4.340 0.002 0.000 0.266 282 L C 1.923 178.889 176.870 0.161 0.000 1.040 282 L CA -1.077 53.930 54.840 0.279 0.000 0.800 282 L CB 0.709 42.912 42.059 0.241 0.000 1.324 282 L HN -0.263 nan 8.230 nan 0.000 0.469 283 L N -0.199 121.112 121.223 0.146 0.000 2.492 283 L HA 0.131 4.473 4.340 0.002 0.000 0.223 283 L C -0.463 176.274 176.870 -0.222 0.000 1.132 283 L CA 0.581 55.391 54.840 -0.050 0.000 0.850 283 L CB -0.030 42.069 42.059 0.066 0.000 0.966 283 L HN 0.255 nan 8.230 nan 0.000 0.454 284 F N -0.291 119.680 119.950 0.035 0.000 2.551 284 F HA 0.274 4.801 4.527 0.001 0.000 0.316 284 F C 0.184 175.944 175.800 -0.067 0.000 1.089 284 F CA -1.781 56.208 58.000 -0.018 0.000 0.915 284 F CB 1.257 40.263 39.000 0.010 0.000 1.186 284 F HN -0.092 nan 8.300 nan 0.000 0.456 285 D N 0.499 120.940 120.400 0.069 0.000 2.433 285 D HA 0.287 4.928 4.640 0.002 0.000 0.255 285 D C 1.474 177.687 176.300 -0.144 0.000 1.226 285 D CA -0.434 53.552 54.000 -0.022 0.000 1.015 285 D CB 0.305 41.094 40.800 -0.018 0.000 1.091 285 D HN 0.596 nan 8.370 nan 0.000 0.527 286 G N -0.841 107.865 108.800 -0.156 0.000 2.485 286 G HA2 -0.333 3.628 3.960 0.002 0.000 0.221 286 G HA3 -0.333 3.628 3.960 0.002 0.000 0.221 286 G C 1.077 175.806 174.900 -0.284 0.000 1.115 286 G CA 0.537 45.486 45.100 -0.252 0.000 0.751 286 G HN 0.663 nan 8.290 nan 0.000 0.567 287 N N -0.552 118.081 118.700 -0.112 0.000 2.461 287 N HA 0.161 4.903 4.740 0.002 0.000 0.188 287 N C -0.095 175.521 175.510 0.177 0.000 1.134 287 N CA -0.319 52.751 53.050 0.033 0.000 0.878 287 N CB -0.070 38.449 38.487 0.053 0.000 0.972 287 N HN 0.246 nan 8.380 nan 0.000 0.456 288 F N -0.668 119.325 119.950 0.071 0.000 3.018 288 F HA -0.251 4.276 4.527 0.000 0.000 0.287 288 F C -0.138 175.779 175.800 0.196 0.000 0.813 288 F CA -0.003 58.049 58.000 0.087 0.000 1.209 288 F CB -1.781 37.211 39.000 -0.013 0.000 1.321 288 F HN 0.140 nan 8.300 nan 0.000 0.477 289 N N 1.016 119.885 118.700 0.280 0.000 2.487 289 N HA 0.412 5.153 4.740 0.002 0.000 0.292 289 N C -2.499 173.067 175.510 0.092 0.000 1.108 289 N CA -1.979 51.186 53.050 0.192 0.000 0.956 289 N CB 0.991 39.523 38.487 0.075 0.000 1.176 289 N HN -0.201 nan 8.380 nan 0.000 0.484 290 P HA 0.151 nan 4.420 nan 0.000 0.271 290 P C -0.403 176.692 177.300 -0.341 0.000 1.216 290 P CA 0.055 62.732 63.100 -0.706 0.000 0.776 290 P CB 0.868 32.127 31.700 -0.735 0.000 0.881 291 K N 4.247 124.447 120.400 -0.335 0.000 2.109 291 K HA 0.287 4.609 4.320 0.002 0.000 0.243 291 K C -1.592 174.947 176.600 -0.100 0.000 1.006 291 K CA -1.762 54.434 56.287 -0.151 0.000 0.917 291 K CB -0.170 32.263 32.500 -0.112 0.000 1.081 291 K HN 0.182 nan 8.250 nan 0.000 0.468 292 P HA -0.255 nan 4.420 nan 0.000 0.217 292 P C 0.666 177.941 177.300 -0.043 0.000 1.148 292 P CA 1.403 64.484 63.100 -0.032 0.000 0.834 292 P CB 0.093 31.786 31.700 -0.011 0.000 0.783 293 A N -1.723 121.058 122.820 -0.066 0.000 1.933 293 A HA -0.234 4.087 4.320 0.002 0.000 0.218 293 A C 2.251 179.713 177.584 -0.204 0.000 1.175 293 A CA 1.413 53.380 52.037 -0.116 0.000 0.628 293 A CB -1.798 17.075 19.000 -0.213 0.000 0.814 293 A HN 0.173 nan 8.150 nan 0.000 0.444 294 Y N 1.603 121.706 120.300 -0.329 0.000 2.133 294 Y HA -0.222 4.329 4.550 0.001 0.000 0.287 294 Y C 2.186 177.940 175.900 -0.245 0.000 1.134 294 Y CA 2.183 60.067 58.100 -0.360 0.000 1.133 294 Y CB -0.199 37.945 38.460 -0.527 0.000 0.987 294 Y HN 0.363 nan 8.280 nan 0.000 0.502 295 N N 0.517 119.214 118.700 -0.005 0.000 2.166 295 N HA -0.176 4.565 4.740 0.002 0.000 0.186 295 N C 1.908 177.366 175.510 -0.086 0.000 1.019 295 N CA 1.389 54.425 53.050 -0.023 0.000 0.856 295 N CB -0.821 37.668 38.487 0.003 0.000 0.993 295 N HN 0.513 nan 8.380 nan 0.000 0.426 296 A N 1.174 123.945 122.820 -0.082 0.000 1.930 296 A HA 0.001 4.323 4.320 0.002 0.000 0.217 296 A C 2.316 179.853 177.584 -0.078 0.000 1.175 296 A CA 0.693 52.697 52.037 -0.055 0.000 0.627 296 A CB -0.527 18.463 19.000 -0.017 0.000 0.815 296 A HN 0.187 nan 8.150 nan 0.000 0.443 297 I N -0.639 119.843 120.570 -0.147 0.000 2.202 297 I HA -0.197 3.975 4.170 0.002 0.000 0.242 297 I C 2.361 178.365 176.117 -0.187 0.000 1.091 297 I CA 0.992 62.203 61.300 -0.148 0.000 1.368 297 I CB -0.373 37.483 38.000 -0.241 0.000 1.058 297 I HN 0.142 nan 8.210 nan 0.000 0.410 298 V N 0.587 120.326 119.914 -0.292 0.000 2.287 298 V HA -0.323 3.798 4.120 0.002 0.000 0.248 298 V C 2.548 178.574 176.094 -0.113 0.000 1.053 298 V CA 1.980 64.141 62.300 -0.232 0.000 1.027 298 V CB -0.711 30.980 31.823 -0.220 0.000 0.646 298 V HN 0.519 nan 8.190 nan 0.000 0.447 299 Q N -0.233 119.517 119.800 -0.084 0.000 2.124 299 Q HA -0.275 4.067 4.340 0.002 0.000 0.202 299 Q C 2.024 178.003 176.000 -0.035 0.000 0.977 299 Q CA 2.347 58.123 55.803 -0.046 0.000 0.850 299 Q CB -0.305 28.413 28.738 -0.033 0.000 0.901 299 Q HN 0.770 nan 8.270 nan 0.000 0.429 300 D N -0.235 120.144 120.400 -0.035 0.000 2.144 300 D HA -0.109 4.532 4.640 0.002 0.000 0.200 300 D C 2.007 178.300 176.300 -0.012 0.000 0.978 300 D CA 0.900 54.892 54.000 -0.015 0.000 0.833 300 D CB -0.103 40.696 40.800 -0.001 0.000 0.961 300 D HN 0.265 nan 8.370 nan 0.000 0.470 301 L N -0.202 121.006 121.223 -0.025 0.000 2.240 301 L HA 0.040 4.381 4.340 0.002 0.000 0.211 301 L C 0.825 177.685 176.870 -0.017 0.000 1.106 301 L CA 0.433 55.265 54.840 -0.014 0.000 0.793 301 L CB -0.199 41.847 42.059 -0.021 0.000 0.927 301 L HN 0.088 nan 8.230 nan 0.000 0.446 302 Q N 0.267 120.051 119.800 -0.026 0.000 2.293 302 Q HA 0.549 4.891 4.340 0.002 0.000 0.251 302 Q C -0.084 175.909 176.000 -0.012 0.000 0.930 302 Q CA 0.081 55.873 55.803 -0.019 0.000 0.893 302 Q CB 1.183 29.908 28.738 -0.023 0.000 1.215 302 Q HN 0.276 nan 8.270 nan 0.000 0.425 303 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 303 Q HA 0.000 4.341 4.340 0.002 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