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 3pnn_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKPTLFVLA AGXGSRYGSL KQLDGIGPGG DTIXDYSVYD AIRAGFGRLV DATA SEQUENCE FVIRHSFEKE FREKILTKYE GRIPVELVFQ ELDRLPEGFS CPEGREKPWG DATA SEQUENCE TNHAVLXGRD AIREPFAVIN ADDFYGRNGF EVLARKLXTL EGKQGEYCXV DATA SEQUENCE GYRVGNTLSE SGGVSRGVCQ VDEKHLLTGV VERTGIERTD GTISFRDETG DATA SEQUENCE KICTLAEDAP VSXNXWGFTP DYFDYSEELF INFLNAHGQE PKSEFFIPFV DATA SEQUENCE VNDLIRSGRA SVEVLDTTAR WFGVTYSDDR PGVVAKLREL TEAGEYPTKL DATA SEQUENCE F 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.578 177.584 -0.009 0.000 1.274 0 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 0 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 P HA 0.148 nan 4.420 nan 0.000 0.276 3 P C -0.684 176.739 177.300 0.204 0.000 1.252 3 P CA -0.231 62.866 63.100 -0.004 0.000 0.802 3 P CB 0.686 32.270 31.700 -0.193 0.000 1.035 4 T N 1.525 116.268 114.554 0.314 0.000 2.875 4 T HA 0.352 4.707 4.350 0.008 0.000 0.284 4 T C -0.161 174.803 174.700 0.439 0.000 0.995 4 T CA -0.242 62.050 62.100 0.319 0.000 1.060 4 T CB 0.398 69.377 68.868 0.184 0.000 0.967 4 T HN 0.233 nan 8.240 nan 0.000 0.476 5 L N 4.651 126.006 121.223 0.220 0.000 2.257 5 L HA 0.555 4.900 4.340 0.008 0.000 0.290 5 L C -1.239 175.660 176.870 0.049 0.000 1.044 5 L CA -0.594 54.234 54.840 -0.021 0.000 0.810 5 L CB 0.224 42.054 42.059 -0.383 0.000 1.193 5 L HN 0.498 nan 8.230 nan 0.000 0.425 6 F N 6.596 126.539 119.950 -0.012 0.000 2.361 6 F HA 0.498 5.029 4.527 0.008 0.000 0.364 6 F C -0.787 174.987 175.800 -0.043 0.000 1.117 6 F CA -1.198 56.791 58.000 -0.018 0.000 1.071 6 F CB 1.239 40.342 39.000 0.173 0.000 1.188 6 F HN 0.140 nan 8.300 nan 0.000 0.464 7 V N 7.548 127.531 119.914 0.115 0.000 2.370 7 V HA 0.237 4.361 4.120 0.008 0.000 0.279 7 V C 0.310 176.426 176.094 0.037 0.000 1.029 7 V CA -0.796 61.516 62.300 0.020 0.000 0.870 7 V CB 1.533 33.358 31.823 0.002 0.000 0.984 7 V HN 0.508 nan 8.190 nan 0.000 0.451 8 L N 4.894 126.104 121.223 -0.022 0.000 2.462 8 L HA 0.328 4.673 4.340 0.008 0.000 0.283 8 L C 1.094 178.037 176.870 0.123 0.000 1.166 8 L CA 0.088 54.915 54.840 -0.022 0.000 0.964 8 L CB 0.288 42.330 42.059 -0.028 0.000 1.294 8 L HN 0.810 nan 8.230 nan 0.000 0.449 9 A N 2.151 125.074 122.820 0.172 0.000 2.503 9 A HA 0.449 4.773 4.320 0.008 0.000 0.263 9 A C 1.792 179.522 177.584 0.243 0.000 1.258 9 A CA 0.446 52.633 52.037 0.250 0.000 0.936 9 A CB 0.270 19.498 19.000 0.381 0.000 1.070 9 A HN 0.690 nan 8.150 nan 0.000 0.522 10 A N -0.126 122.805 122.820 0.185 0.000 2.119 10 A HA 0.408 4.733 4.320 0.008 0.000 0.217 10 A C 1.446 179.180 177.584 0.250 0.000 1.153 10 A CA 1.054 53.239 52.037 0.247 0.000 0.692 10 A CB -0.450 18.635 19.000 0.141 0.000 0.799 10 A HN 0.670 nan 8.150 nan 0.000 0.458 14 S N -0.261 115.194 115.700 -0.409 0.000 2.632 14 S HA 0.432 4.906 4.470 0.008 0.000 0.267 14 S C 0.840 175.200 174.600 -0.400 0.000 1.193 14 S CA -0.551 57.356 58.200 -0.490 0.000 1.003 14 S CB 1.125 63.714 63.200 -1.019 0.000 1.073 14 S HN 0.650 nan 8.310 nan 0.000 0.553 15 R N 0.222 120.522 120.500 -0.334 0.000 2.391 15 R HA 0.160 4.505 4.340 0.008 0.000 0.249 15 R C -0.658 175.706 176.300 0.106 0.000 0.957 15 R CA 0.097 56.183 56.100 -0.023 0.000 1.093 15 R CB -0.441 29.928 30.300 0.116 0.000 1.156 15 R HN 0.834 nan 8.270 nan 0.000 0.526 16 Y N -3.369 116.960 120.300 0.049 0.000 2.734 16 Y HA 0.425 4.979 4.550 0.006 0.000 0.251 16 Y C 0.674 176.615 175.900 0.068 0.000 1.049 16 Y CA -0.964 57.167 58.100 0.051 0.000 1.103 16 Y CB -0.026 38.455 38.460 0.035 0.000 1.201 16 Y HN 0.059 nan 8.280 nan 0.000 0.618 17 G N 1.105 109.917 108.800 0.021 0.000 2.182 17 G HA2 -0.051 3.913 3.960 0.008 0.000 0.248 17 G HA3 -0.051 3.913 3.960 0.008 0.000 0.248 17 G C -0.129 174.818 174.900 0.078 0.000 1.042 17 G CA 0.347 45.498 45.100 0.086 0.000 0.775 17 G HN 1.125 nan 8.290 nan 0.000 0.501 18 S N -1.783 113.902 115.700 -0.026 0.000 2.638 18 S HA 0.799 5.273 4.470 0.008 0.000 0.274 18 S C -0.601 173.967 174.600 -0.053 0.000 1.157 18 S CA -0.924 57.279 58.200 0.005 0.000 0.826 18 S CB 2.417 65.617 63.200 -0.000 0.000 1.139 18 S HN 1.422 nan 8.310 nan 0.000 0.474 19 L N 1.714 122.939 121.223 0.003 0.000 2.371 19 L HA 0.501 4.846 4.340 0.008 0.000 0.272 19 L C 0.128 176.918 176.870 -0.133 0.000 1.124 19 L CA 0.039 54.828 54.840 -0.085 0.000 0.816 19 L CB 0.331 42.412 42.059 0.037 0.000 1.129 19 L HN 0.786 nan 8.230 nan 0.000 0.448 20 K N 3.182 123.465 120.400 -0.195 0.000 2.380 20 K HA 0.071 4.396 4.320 0.008 0.000 0.267 20 K C -0.187 176.375 176.600 -0.062 0.000 0.990 20 K CA -0.361 55.852 56.287 -0.123 0.000 0.946 20 K CB 0.235 32.661 32.500 -0.123 0.000 0.937 20 K HN 0.524 nan 8.250 nan 0.000 0.491 21 Q N 2.116 121.901 119.800 -0.026 0.000 2.308 21 Q HA -0.079 4.266 4.340 0.008 0.000 0.313 21 Q C -0.067 175.921 176.000 -0.018 0.000 1.075 21 Q CA 0.686 56.483 55.803 -0.011 0.000 0.995 21 Q CB 0.098 28.839 28.738 0.005 0.000 1.107 21 Q HN 0.388 nan 8.270 nan 0.000 0.380 22 L N 2.227 123.437 121.223 -0.022 0.000 2.417 22 L HA 0.113 4.458 4.340 0.008 0.000 0.268 22 L C 0.588 177.455 176.870 -0.004 0.000 1.158 22 L CA -0.237 54.591 54.840 -0.020 0.000 0.819 22 L CB 0.451 42.487 42.059 -0.039 0.000 1.112 22 L HN 0.487 nan 8.230 nan 0.000 0.458 23 D N 1.919 122.324 120.400 0.009 0.000 2.460 23 D HA 0.217 4.861 4.640 0.008 0.000 0.232 23 D C 0.347 176.665 176.300 0.029 0.000 1.079 23 D CA -0.412 53.597 54.000 0.015 0.000 0.864 23 D CB 1.497 42.307 40.800 0.016 0.000 1.048 23 D HN 0.575 nan 8.370 nan 0.000 0.523 24 G N 3.887 112.700 108.800 0.023 0.000 2.924 24 G HA2 0.059 4.023 3.960 0.008 0.000 0.273 24 G HA3 0.059 4.023 3.960 0.008 0.000 0.273 24 G C 1.062 175.985 174.900 0.038 0.000 0.734 24 G CA -0.293 44.828 45.100 0.035 0.000 2.065 24 G HN 0.686 nan 8.290 nan 0.000 0.580 25 I N 1.326 121.930 120.570 0.056 0.000 2.852 25 I HA 0.198 4.373 4.170 0.008 0.000 0.264 25 I C 1.755 177.882 176.117 0.017 0.000 1.179 25 I CA 0.133 61.446 61.300 0.022 0.000 1.480 25 I CB 0.180 38.183 38.000 0.006 0.000 1.111 25 I HN 0.340 nan 8.210 nan 0.000 0.441 26 G N 0.706 109.569 108.800 0.105 0.000 2.599 26 G HA2 0.170 4.135 3.960 0.008 0.000 0.264 26 G HA3 0.170 4.135 3.960 0.008 0.000 0.264 26 G C -1.663 173.277 174.900 0.067 0.000 1.200 26 G CA -0.631 44.543 45.100 0.123 0.000 0.896 26 G HN 0.107 nan 8.290 nan 0.000 0.536 27 P HA -0.028 nan 4.420 nan 0.000 0.222 27 P C 1.379 178.691 177.300 0.020 0.000 1.147 27 P CA 1.413 64.525 63.100 0.019 0.000 0.790 27 P CB 0.218 31.927 31.700 0.015 0.000 0.780 28 G N -1.317 107.501 108.800 0.029 0.000 3.189 28 G HA2 0.338 4.303 3.960 0.008 0.000 0.225 28 G HA3 0.338 4.303 3.960 0.008 0.000 0.225 28 G C 1.015 175.921 174.900 0.010 0.000 1.159 28 G CA 0.311 45.415 45.100 0.007 0.000 0.763 28 G HN 0.406 nan 8.290 nan 0.000 0.549 29 G N 0.073 108.890 108.800 0.028 0.000 2.141 29 G HA2 -0.227 3.738 3.960 0.008 0.000 0.242 29 G HA3 -0.227 3.738 3.960 0.008 0.000 0.242 29 G C -0.110 174.814 174.900 0.041 0.000 0.982 29 G CA 0.033 45.149 45.100 0.028 0.000 0.662 29 G HN 0.442 nan 8.290 nan 0.000 0.527 30 D N 1.180 121.614 120.400 0.057 0.000 2.313 30 D HA 0.454 5.099 4.640 0.008 0.000 0.247 30 D C 1.265 177.664 176.300 0.164 0.000 1.094 30 D CA 0.834 54.870 54.000 0.060 0.000 0.925 30 D CB 1.245 41.975 40.800 -0.116 0.000 1.188 30 D HN 0.416 nan 8.370 nan 0.000 0.430 31 T N -1.439 113.208 114.554 0.155 0.000 2.847 31 T HA 0.424 4.779 4.350 0.008 0.000 0.279 31 T C 1.108 176.003 174.700 0.326 0.000 0.984 31 T CA -0.755 61.457 62.100 0.188 0.000 0.988 31 T CB 0.765 69.708 68.868 0.124 0.000 1.040 31 T HN 0.233 nan 8.240 nan 0.000 0.528 35 Y N 1.949 122.354 120.300 0.174 0.000 2.165 35 Y HA -0.102 4.452 4.550 0.007 0.000 0.286 35 Y C 2.624 178.548 175.900 0.041 0.000 1.155 35 Y CA 1.940 60.080 58.100 0.066 0.000 1.164 35 Y CB -0.268 38.223 38.460 0.051 0.000 0.978 35 Y HN -0.040 nan 8.280 nan 0.000 0.513 36 S N -0.526 115.268 115.700 0.156 0.000 2.356 36 S HA -0.169 4.306 4.470 0.008 0.000 0.223 36 S C 2.221 176.619 174.600 -0.337 0.000 1.032 36 S CA 1.435 59.601 58.200 -0.057 0.000 1.005 36 S CB -0.651 62.679 63.200 0.217 0.000 0.867 36 S HN 0.211 nan 8.310 nan 0.000 0.449 37 V N 0.494 120.331 119.914 -0.128 0.000 2.358 37 V HA -0.181 3.944 4.120 0.008 0.000 0.246 37 V C 1.908 177.983 176.094 -0.032 0.000 1.047 37 V CA 1.790 63.960 62.300 -0.217 0.000 1.035 37 V CB -0.774 30.737 31.823 -0.520 0.000 0.658 37 V HN 0.517 nan 8.190 nan 0.000 0.452 38 Y N 1.363 121.717 120.300 0.090 0.000 2.114 38 Y HA -0.287 4.267 4.550 0.007 0.000 0.282 38 Y C 2.442 178.312 175.900 -0.050 0.000 1.165 38 Y CA 2.252 60.397 58.100 0.075 0.000 1.148 38 Y CB -0.224 38.236 38.460 -0.001 0.000 0.972 38 Y HN 0.301 nan 8.280 nan 0.000 0.504 39 D N -0.375 120.012 120.400 -0.021 0.000 2.183 39 D HA -0.108 4.537 4.640 0.008 0.000 0.203 39 D C 2.222 178.270 176.300 -0.419 0.000 0.969 39 D CA 1.198 55.079 54.000 -0.197 0.000 0.842 39 D CB -0.443 40.228 40.800 -0.215 0.000 0.957 39 D HN 0.479 nan 8.370 nan 0.000 0.484 40 A N 0.761 123.159 122.820 -0.702 0.000 1.898 40 A HA -0.122 4.202 4.320 0.008 0.000 0.216 40 A C 2.347 179.934 177.584 0.004 0.000 1.181 40 A CA 0.769 52.566 52.037 -0.400 0.000 0.620 40 A CB -0.632 17.996 19.000 -0.620 0.000 0.819 40 A HN 0.172 nan 8.150 nan 0.000 0.442 41 I N -0.848 119.661 120.570 -0.103 0.000 2.179 41 I HA -0.282 3.892 4.170 0.008 0.000 0.242 41 I C 2.760 178.836 176.117 -0.068 0.000 1.088 41 I CA 1.410 62.677 61.300 -0.055 0.000 1.357 41 I CB -0.363 37.580 38.000 -0.096 0.000 1.051 41 I HN 0.289 nan 8.210 nan 0.000 0.409 42 R N 0.648 121.057 120.500 -0.152 0.000 2.127 42 R HA -0.134 4.211 4.340 0.008 0.000 0.238 42 R C 2.203 178.494 176.300 -0.016 0.000 1.134 42 R CA 1.483 57.511 56.100 -0.119 0.000 0.975 42 R CB -0.388 29.827 30.300 -0.143 0.000 0.865 42 R HN 0.377 nan 8.270 nan 0.000 0.447 43 A N -0.226 122.630 122.820 0.060 0.000 2.167 43 A HA 0.170 4.495 4.320 0.008 0.000 0.214 43 A C 1.348 178.962 177.584 0.049 0.000 1.151 43 A CA 0.962 53.071 52.037 0.121 0.000 0.735 43 A CB 0.105 19.289 19.000 0.307 0.000 0.802 43 A HN 0.465 nan 8.150 nan 0.000 0.467 44 G N -2.086 106.744 108.800 0.050 0.000 2.138 44 G HA2 -0.194 3.771 3.960 0.008 0.000 0.193 44 G HA3 -0.194 3.771 3.960 0.008 0.000 0.193 44 G C -0.062 174.796 174.900 -0.071 0.000 0.998 44 G CA -0.224 44.858 45.100 -0.029 0.000 0.668 44 G HN 0.262 nan 8.290 nan 0.000 0.516 45 F N 0.474 120.419 119.950 -0.009 0.000 2.518 45 F HA 0.459 4.991 4.527 0.008 0.000 0.359 45 F C 1.796 177.590 175.800 -0.011 0.000 1.118 45 F CA 1.330 59.331 58.000 0.001 0.000 1.287 45 F CB 1.366 40.369 39.000 0.006 0.000 1.132 45 F HN 0.017 nan 8.300 nan 0.000 0.587 46 G N 2.179 111.071 108.800 0.153 0.000 2.719 46 G HA2 0.148 4.113 3.960 0.008 0.000 0.211 46 G HA3 0.148 4.113 3.960 0.008 0.000 0.211 46 G C 0.003 174.949 174.900 0.076 0.000 1.140 46 G CA -0.152 44.996 45.100 0.081 0.000 0.790 46 G HN 0.606 nan 8.290 nan 0.000 0.529 47 R N -1.133 119.424 120.500 0.094 0.000 2.690 47 R HA 0.528 4.872 4.340 0.008 0.000 0.269 47 R C -1.983 174.319 176.300 0.004 0.000 1.037 47 R CA -0.866 55.260 56.100 0.042 0.000 0.877 47 R CB 0.437 30.751 30.300 0.025 0.000 1.255 47 R HN -0.012 nan 8.270 nan 0.000 0.467 48 L N 1.511 122.700 121.223 -0.057 0.000 2.329 48 L HA 0.702 5.047 4.340 0.008 0.000 0.279 48 L C -0.630 176.111 176.870 -0.215 0.000 1.014 48 L CA -1.401 53.318 54.840 -0.203 0.000 0.814 48 L CB 2.096 43.980 42.059 -0.291 0.000 1.257 48 L HN 0.330 nan 8.230 nan 0.000 0.424 49 V N 2.658 122.389 119.914 -0.305 0.000 2.487 49 V HA 0.461 4.585 4.120 0.008 0.000 0.298 49 V C -0.738 175.209 176.094 -0.244 0.000 1.028 49 V CA -0.408 61.740 62.300 -0.254 0.000 0.860 49 V CB 1.816 33.398 31.823 -0.401 0.000 0.991 49 V HN 0.385 nan 8.190 nan 0.000 0.427 50 F N 3.310 123.298 119.950 0.064 0.000 2.427 50 F HA 0.555 5.086 4.527 0.007 0.000 0.346 50 F C 0.158 175.929 175.800 -0.048 0.000 1.120 50 F CA -0.794 57.247 58.000 0.069 0.000 1.033 50 F CB 1.932 40.930 39.000 -0.004 0.000 1.126 50 F HN 0.295 nan 8.300 nan 0.000 0.462 51 V N 6.630 126.684 119.914 0.234 0.000 2.406 51 V HA 0.627 4.751 4.120 0.008 0.000 0.272 51 V C -0.218 175.802 176.094 -0.123 0.000 1.043 51 V CA -0.261 62.056 62.300 0.028 0.000 0.915 51 V CB 0.273 32.174 31.823 0.130 0.000 0.988 51 V HN 0.699 nan 8.190 nan 0.000 0.466 52 I N 4.750 125.089 120.570 -0.385 0.000 3.580 52 I HA 0.753 4.928 4.170 0.008 0.000 0.296 52 I C -0.507 175.361 176.117 -0.417 0.000 1.146 52 I CA -1.527 59.502 61.300 -0.451 0.000 1.051 52 I CB 2.123 39.538 38.000 -0.974 0.000 1.364 52 I HN 0.409 nan 8.210 nan 0.000 0.482 53 R N -0.156 119.929 120.500 -0.692 0.000 2.854 53 R HA 0.448 4.793 4.340 0.008 0.000 0.271 53 R C 0.436 176.513 176.300 -0.371 0.000 0.996 53 R CA -0.883 55.029 56.100 -0.313 0.000 0.961 53 R CB 1.302 31.605 30.300 0.005 0.000 1.182 53 R HN 0.614 nan 8.270 nan 0.000 0.479 54 H N 0.601 119.665 119.070 -0.010 0.000 2.421 54 H HA -0.119 4.441 4.556 0.007 0.000 0.298 54 H C 1.912 177.187 175.328 -0.088 0.000 1.087 54 H CA 2.184 58.170 56.048 -0.104 0.000 1.330 54 H CB 0.188 29.831 29.762 -0.198 0.000 1.388 54 H HN 0.633 nan 8.280 nan 0.000 0.526 55 S N 0.997 116.745 115.700 0.080 0.000 2.440 55 S HA -0.154 4.320 4.470 0.008 0.000 0.238 55 S C 1.334 176.060 174.600 0.211 0.000 1.010 55 S CA 1.240 59.525 58.200 0.143 0.000 0.972 55 S CB -0.827 62.487 63.200 0.189 0.000 0.774 55 S HN 0.512 nan 8.310 nan 0.000 0.501 56 F N -0.397 119.607 119.950 0.091 0.000 2.791 56 F HA 0.593 5.124 4.527 0.007 0.000 0.316 56 F C 1.206 177.093 175.800 0.145 0.000 1.134 56 F CA -0.835 57.220 58.000 0.091 0.000 1.222 56 F CB -0.144 38.897 39.000 0.067 0.000 1.034 56 F HN 0.147 nan 8.300 nan 0.000 0.516 57 E N 1.955 122.139 120.200 -0.027 0.000 2.077 57 E HA -0.230 4.124 4.350 0.008 0.000 0.193 57 E C 2.096 178.792 176.600 0.160 0.000 0.989 57 E CA 1.471 57.903 56.400 0.054 0.000 0.800 57 E CB 0.019 29.812 29.700 0.156 0.000 0.746 57 E HN 0.583 nan 8.360 nan 0.000 0.452 58 K N 0.476 120.957 120.400 0.136 0.000 2.009 58 K HA -0.217 4.108 4.320 0.008 0.000 0.210 58 K C 1.980 178.653 176.600 0.122 0.000 1.049 58 K CA 1.978 58.334 56.287 0.114 0.000 0.929 58 K CB -0.027 32.526 32.500 0.087 0.000 0.714 58 K HN 0.183 nan 8.250 nan 0.000 0.440 59 E N -0.566 119.726 120.200 0.153 0.000 2.152 59 E HA -0.159 4.195 4.350 0.008 0.000 0.192 59 E C 1.876 178.548 176.600 0.121 0.000 0.983 59 E CA 0.713 57.185 56.400 0.120 0.000 0.818 59 E CB -0.127 29.647 29.700 0.123 0.000 0.758 59 E HN 0.298 nan 8.360 nan 0.000 0.467 60 F N 2.050 122.050 119.950 0.084 0.000 2.102 60 F HA -0.170 4.361 4.527 0.008 0.000 0.298 60 F C 2.322 178.086 175.800 -0.061 0.000 1.105 60 F CA 1.523 59.541 58.000 0.030 0.000 1.239 60 F CB 0.129 39.160 39.000 0.053 0.000 0.991 60 F HN -0.181 nan 8.300 nan 0.000 0.474 61 R N 0.082 120.685 120.500 0.173 0.000 2.081 61 R HA -0.154 4.191 4.340 0.008 0.000 0.235 61 R C 2.122 178.399 176.300 -0.039 0.000 1.131 61 R CA 1.849 57.990 56.100 0.068 0.000 0.960 61 R CB -0.502 29.856 30.300 0.096 0.000 0.856 61 R HN 0.406 nan 8.270 nan 0.000 0.436 62 E N 0.378 120.562 120.200 -0.027 0.000 2.047 62 E HA -0.151 4.204 4.350 0.008 0.000 0.191 62 E C 1.739 178.268 176.600 -0.118 0.000 0.987 62 E CA 1.135 57.503 56.400 -0.053 0.000 0.799 62 E CB 0.150 29.839 29.700 -0.019 0.000 0.752 62 E HN 0.260 nan 8.360 nan 0.000 0.449 63 K N -0.492 119.809 120.400 -0.165 0.000 2.348 63 K HA 0.180 4.505 4.320 0.008 0.000 0.194 63 K C 1.797 178.179 176.600 -0.364 0.000 1.052 63 K CA 0.270 56.430 56.287 -0.213 0.000 1.004 63 K CB 0.681 33.082 32.500 -0.165 0.000 0.873 63 K HN 0.071 nan 8.250 nan 0.000 0.523 64 I N 0.044 120.292 120.570 -0.537 0.000 3.366 64 I HA -0.065 4.109 4.170 0.008 0.000 0.267 64 I C 1.839 177.469 176.117 -0.812 0.000 1.149 64 I CA 0.232 61.045 61.300 -0.811 0.000 1.436 64 I CB 0.066 37.284 38.000 -1.302 0.000 1.379 64 I HN -0.023 nan 8.210 nan 0.000 0.460 65 L N 1.315 122.205 121.223 -0.555 0.000 2.127 65 L HA -0.183 4.161 4.340 0.008 0.000 0.211 65 L C 2.717 179.425 176.870 -0.270 0.000 1.089 65 L CA 2.063 56.725 54.840 -0.296 0.000 0.757 65 L CB -0.949 41.072 42.059 -0.064 0.000 0.899 65 L HN 0.475 nan 8.230 nan 0.000 0.434 66 T N -3.467 110.925 114.554 -0.271 0.000 2.962 66 T HA -0.180 4.175 4.350 0.008 0.000 0.270 66 T C 1.742 176.296 174.700 -0.244 0.000 1.088 66 T CA 0.785 62.771 62.100 -0.190 0.000 1.127 66 T CB -0.149 68.631 68.868 -0.147 0.000 0.883 66 T HN 0.309 nan 8.240 nan 0.000 0.493 67 K N -0.073 120.039 120.400 -0.479 0.000 2.155 67 K HA 0.008 4.333 4.320 0.008 0.000 0.203 67 K C 1.430 177.765 176.600 -0.443 0.000 1.052 67 K CA 1.157 57.121 56.287 -0.538 0.000 0.948 67 K CB -0.086 31.887 32.500 -0.879 0.000 0.728 67 K HN 0.487 nan 8.250 nan 0.000 0.448 68 Y N 0.496 120.652 120.300 -0.239 0.000 2.498 68 Y HA 0.190 4.744 4.550 0.007 0.000 0.259 68 Y C 0.623 176.496 175.900 -0.045 0.000 1.086 68 Y CA -0.892 57.085 58.100 -0.204 0.000 1.287 68 Y CB -0.254 38.104 38.460 -0.170 0.000 1.146 68 Y HN -0.003 nan 8.280 nan 0.000 0.523 69 E N 0.725 120.973 120.200 0.080 0.000 2.452 69 E HA 0.230 4.585 4.350 0.008 0.000 0.261 69 E C 1.252 177.901 176.600 0.081 0.000 0.987 69 E CA 1.187 57.635 56.400 0.079 0.000 0.926 69 E CB 0.154 29.878 29.700 0.040 0.000 0.934 69 E HN 0.601 nan 8.360 nan 0.000 0.452 70 G N 4.867 113.715 108.800 0.081 0.000 2.267 70 G HA2 -0.326 3.639 3.960 0.008 0.000 0.257 70 G HA3 -0.326 3.639 3.960 0.008 0.000 0.257 70 G C 1.117 176.072 174.900 0.091 0.000 0.998 70 G CA 0.472 45.616 45.100 0.074 0.000 0.620 70 G HN 0.587 nan 8.290 nan 0.000 0.529 71 R N -0.258 120.316 120.500 0.123 0.000 2.140 71 R HA 0.492 4.837 4.340 0.008 0.000 0.213 71 R C 1.184 177.549 176.300 0.108 0.000 1.059 71 R CA 1.110 57.297 56.100 0.145 0.000 1.000 71 R CB 0.339 30.788 30.300 0.248 0.000 0.910 71 R HN 0.657 nan 8.270 nan 0.000 0.455 72 I N 0.662 121.292 120.570 0.100 0.000 2.828 72 I HA 0.272 4.447 4.170 0.008 0.000 0.295 72 I C -2.861 173.303 176.117 0.079 0.000 1.459 72 I CA -2.411 58.931 61.300 0.072 0.000 1.015 72 I CB 2.940 40.968 38.000 0.045 0.000 1.345 72 I HN -0.149 nan 8.210 nan 0.000 0.449 73 P HA 0.184 nan 4.420 nan 0.000 0.268 73 P C -1.303 176.044 177.300 0.080 0.000 1.205 73 P CA -0.042 63.096 63.100 0.063 0.000 0.771 73 P CB 0.635 32.360 31.700 0.042 0.000 0.858 74 V N -0.258 119.722 119.914 0.110 0.000 2.876 74 V HA 0.767 4.891 4.120 0.008 0.000 0.312 74 V C -0.794 175.382 176.094 0.137 0.000 1.085 74 V CA -0.955 61.449 62.300 0.173 0.000 0.945 74 V CB 2.234 34.248 31.823 0.318 0.000 1.017 74 V HN 0.563 nan 8.190 nan 0.000 0.428 75 E N 2.982 123.260 120.200 0.130 0.000 2.331 75 E HA 0.675 5.030 4.350 0.008 0.000 0.275 75 E C -1.870 174.765 176.600 0.060 0.000 0.895 75 E CA -0.909 55.527 56.400 0.061 0.000 0.753 75 E CB 2.477 32.161 29.700 -0.026 0.000 1.216 75 E HN 0.888 nan 8.360 nan 0.000 0.434 76 L N 3.957 125.162 121.223 -0.030 0.000 2.309 76 L HA 0.624 4.968 4.340 0.008 0.000 0.282 76 L C -0.154 176.463 176.870 -0.423 0.000 1.036 76 L CA -1.057 53.629 54.840 -0.257 0.000 0.806 76 L CB 1.402 43.225 42.059 -0.394 0.000 1.220 76 L HN 0.471 nan 8.230 nan 0.000 0.429 77 V N -0.730 118.861 119.914 -0.538 0.000 3.046 77 V HA 0.645 4.770 4.120 0.008 0.000 0.316 77 V C -1.036 174.601 176.094 -0.763 0.000 1.104 77 V CA -0.786 61.228 62.300 -0.476 0.000 1.006 77 V CB 2.170 33.858 31.823 -0.226 0.000 1.058 77 V HN 0.460 nan 8.190 nan 0.000 0.440 78 F N 0.977 120.823 119.950 -0.174 0.000 2.518 78 F HA 0.561 5.092 4.527 0.007 0.000 0.323 78 F C 0.104 175.827 175.800 -0.129 0.000 1.129 78 F CA -0.409 57.434 58.000 -0.263 0.000 0.920 78 F CB 2.032 40.725 39.000 -0.513 0.000 1.160 78 F HN 0.669 nan 8.300 nan 0.000 0.440 79 Q N 4.073 123.903 119.800 0.050 0.000 2.349 79 Q HA 0.296 4.641 4.340 0.008 0.000 0.254 79 Q C -0.988 175.138 176.000 0.210 0.000 0.980 79 Q CA -0.399 55.471 55.803 0.111 0.000 0.924 79 Q CB 0.808 29.610 28.738 0.108 0.000 1.209 79 Q HN 0.537 nan 8.270 nan 0.000 0.445 80 E N 3.934 124.307 120.200 0.289 0.000 2.277 80 E HA 0.164 4.518 4.350 0.008 0.000 0.266 80 E C 0.658 177.487 176.600 0.382 0.000 0.901 80 E CA -0.609 55.963 56.400 0.287 0.000 0.782 80 E CB 1.516 31.363 29.700 0.245 0.000 1.228 80 E HN 0.694 nan 8.360 nan 0.000 0.424 81 L N 0.768 122.156 121.223 0.276 0.000 2.127 81 L HA -0.212 4.133 4.340 0.008 0.000 0.211 81 L C 1.455 178.592 176.870 0.445 0.000 1.089 81 L CA 1.545 56.569 54.840 0.307 0.000 0.757 81 L CB -0.271 41.852 42.059 0.107 0.000 0.899 81 L HN 0.490 nan 8.230 nan 0.000 0.434 82 D N -0.822 119.759 120.400 0.301 0.000 2.339 82 D HA -0.087 4.558 4.640 0.008 0.000 0.217 82 D C 1.042 177.483 176.300 0.234 0.000 1.050 82 D CA -0.023 54.124 54.000 0.245 0.000 0.856 82 D CB -0.145 40.752 40.800 0.161 0.000 0.922 82 D HN 0.046 nan 8.370 nan 0.000 0.518 83 R N 0.516 121.201 120.500 0.309 0.000 3.268 83 R HA 0.389 4.734 4.340 0.008 0.000 0.217 83 R C -0.558 175.942 176.300 0.333 0.000 1.568 83 R CA 0.006 56.277 56.100 0.285 0.000 1.322 83 R CB -0.275 30.187 30.300 0.270 0.000 1.280 83 R HN 0.168 nan 8.270 nan 0.000 0.667 84 L N 2.094 123.438 121.223 0.202 0.000 2.323 84 L HA 0.631 4.976 4.340 0.008 0.000 0.265 84 L C -1.985 174.955 176.870 0.116 0.000 1.012 84 L CA -2.717 52.195 54.840 0.121 0.000 0.820 84 L CB 1.727 43.773 42.059 -0.023 0.000 1.334 84 L HN 0.241 nan 8.230 nan 0.000 0.427 85 P HA -0.010 nan 4.420 nan 0.000 0.267 85 P C -0.618 176.786 177.300 0.173 0.000 1.200 85 P CA -0.213 62.970 63.100 0.138 0.000 0.772 85 P CB 0.399 32.181 31.700 0.137 0.000 0.855 86 E N 1.213 121.473 120.200 0.101 0.000 2.652 86 E HA 0.096 4.451 4.350 0.008 0.000 0.255 86 E C 1.112 177.718 176.600 0.010 0.000 0.952 86 E CA 1.223 57.653 56.400 0.050 0.000 0.947 86 E CB -0.464 29.248 29.700 0.021 0.000 0.912 86 E HN 0.752 nan 8.360 nan 0.000 0.489 87 G N 3.627 112.395 108.800 -0.053 0.000 2.238 87 G HA2 -0.254 3.710 3.960 0.008 0.000 0.217 87 G HA3 -0.254 3.710 3.960 0.008 0.000 0.217 87 G C -0.193 174.494 174.900 -0.355 0.000 0.996 87 G CA -0.176 44.793 45.100 -0.218 0.000 0.632 87 G HN 0.464 nan 8.290 nan 0.000 0.503 88 F N 2.045 121.939 119.950 -0.094 0.000 2.422 88 F HA 0.759 5.290 4.527 0.006 0.000 0.333 88 F C 0.640 176.394 175.800 -0.076 0.000 1.095 88 F CA -0.499 57.428 58.000 -0.122 0.000 1.038 88 F CB 2.270 41.138 39.000 -0.220 0.000 1.156 88 F HN 0.013 nan 8.300 nan 0.000 0.483 89 S N 0.957 116.735 115.700 0.130 0.000 2.568 89 S HA 0.335 4.810 4.470 0.008 0.000 0.302 89 S C -1.082 173.603 174.600 0.142 0.000 1.082 89 S CA -0.730 57.533 58.200 0.106 0.000 1.009 89 S CB 1.812 65.049 63.200 0.061 0.000 1.069 89 S HN 0.781 nan 8.310 nan 0.000 0.500 90 C N 4.174 123.578 119.300 0.174 0.000 2.566 90 C HA 0.451 4.916 4.460 0.008 0.000 0.393 90 C C -2.150 172.949 174.990 0.182 0.000 1.309 90 C CA -1.686 57.490 59.018 0.263 0.000 1.801 90 C CB -0.864 27.048 27.740 0.287 0.000 2.493 90 C HN 0.598 nan 8.230 nan 0.000 0.575 91 P HA 0.055 nan 4.420 nan 0.000 0.267 91 P C 0.631 177.974 177.300 0.072 0.000 1.201 91 P CA 0.374 63.542 63.100 0.114 0.000 0.775 91 P CB 0.501 32.272 31.700 0.118 0.000 0.854 92 E N 1.598 121.827 120.200 0.047 0.000 2.058 92 E HA -0.145 4.210 4.350 0.008 0.000 0.194 92 E C 1.965 178.577 176.600 0.019 0.000 0.997 92 E CA 2.221 58.640 56.400 0.032 0.000 0.801 92 E CB -0.964 28.750 29.700 0.023 0.000 0.746 92 E HN 0.626 nan 8.360 nan 0.000 0.450 93 G N -0.548 108.259 108.800 0.012 0.000 2.880 93 G HA2 -0.102 3.862 3.960 0.008 0.000 0.209 93 G HA3 -0.102 3.862 3.960 0.008 0.000 0.209 93 G C 0.603 175.487 174.900 -0.026 0.000 1.157 93 G CA -0.185 44.913 45.100 -0.003 0.000 0.779 93 G HN 0.077 nan 8.290 nan 0.000 0.539 94 R N 1.262 121.739 120.500 -0.038 0.000 2.449 94 R HA 0.183 4.528 4.340 0.008 0.000 0.296 94 R C 1.290 177.511 176.300 -0.133 0.000 1.047 94 R CA 0.684 56.712 56.100 -0.120 0.000 1.018 94 R CB 0.304 30.503 30.300 -0.169 0.000 0.962 94 R HN 0.496 nan 8.270 nan 0.000 0.428 95 E N 2.482 122.588 120.200 -0.158 0.000 2.505 95 E HA 0.043 4.397 4.350 0.008 0.000 0.212 95 E C -0.329 176.172 176.600 -0.164 0.000 0.825 95 E CA -0.469 55.858 56.400 -0.122 0.000 1.333 95 E CB -0.033 29.631 29.700 -0.060 0.000 1.319 95 E HN 0.359 nan 8.360 nan 0.000 0.658 96 K N 2.765 123.040 120.400 -0.207 0.000 2.368 96 K HA 0.194 4.519 4.320 0.008 0.000 0.282 96 K C -2.358 174.042 176.600 -0.334 0.000 1.035 96 K CA -1.944 54.223 56.287 -0.199 0.000 0.973 96 K CB 0.549 32.957 32.500 -0.153 0.000 0.957 96 K HN -0.190 nan 8.250 nan 0.000 0.474 97 P HA -0.080 nan 4.420 nan 0.000 0.267 97 P C -0.387 176.790 177.300 -0.206 0.000 1.200 97 P CA 0.061 63.046 63.100 -0.191 0.000 0.772 97 P CB 0.321 32.020 31.700 -0.001 0.000 0.855 98 W N 2.077 123.347 121.300 -0.050 0.000 2.525 98 W HA 0.134 4.799 4.660 0.009 0.000 0.259 98 W C 1.226 177.668 176.519 -0.128 0.000 1.253 98 W CA 1.316 58.604 57.345 -0.095 0.000 1.262 98 W CB -0.165 29.109 29.460 -0.311 0.000 1.122 98 W HN 0.603 nan 8.180 nan 0.000 0.607 99 G N -1.143 107.714 108.800 0.095 0.000 2.355 99 G HA2 -0.145 3.820 3.960 0.008 0.000 0.619 99 G HA3 -0.145 3.820 3.960 0.008 0.000 0.619 99 G C 0.490 175.395 174.900 0.008 0.000 1.337 99 G CA -0.281 44.762 45.100 -0.095 0.000 0.993 99 G HN 0.009 nan 8.290 nan 0.000 0.599 100 T N -1.722 112.842 114.554 0.017 0.000 2.759 100 T HA -0.144 4.210 4.350 0.008 0.000 0.269 100 T C 1.798 176.488 174.700 -0.017 0.000 1.042 100 T CA 2.009 64.144 62.100 0.059 0.000 1.140 100 T CB -0.158 68.800 68.868 0.149 0.000 0.864 100 T HN 0.529 nan 8.240 nan 0.000 0.455 101 N N 0.815 119.449 118.700 -0.110 0.000 2.409 101 N HA -0.114 4.630 4.740 0.008 0.000 0.179 101 N C 1.808 177.292 175.510 -0.044 0.000 1.032 101 N CA 0.632 53.577 53.050 -0.176 0.000 0.898 101 N CB -0.419 37.720 38.487 -0.580 0.000 0.971 101 N HN 0.691 nan 8.380 nan 0.000 0.441 102 H N 0.344 119.350 119.070 -0.107 0.000 2.363 102 H HA 0.011 4.572 4.556 0.009 0.000 0.301 102 H C 1.657 176.939 175.328 -0.076 0.000 1.074 102 H CA 1.378 57.277 56.048 -0.248 0.000 1.354 102 H CB 0.274 29.893 29.762 -0.239 0.000 1.397 102 H HN 0.201 nan 8.280 nan 0.000 0.516 103 A N 0.844 123.626 122.820 -0.063 0.000 1.908 103 A HA -0.138 4.187 4.320 0.008 0.000 0.218 103 A C 2.815 180.369 177.584 -0.051 0.000 1.181 103 A CA 1.768 53.759 52.037 -0.076 0.000 0.627 103 A CB -1.012 17.978 19.000 -0.016 0.000 0.818 103 A HN 0.316 nan 8.150 nan 0.000 0.445 104 V N 0.165 120.061 119.914 -0.030 0.000 2.332 104 V HA -0.170 3.954 4.120 0.008 0.000 0.248 104 V C 1.757 178.078 176.094 0.377 0.000 1.055 104 V CA 1.137 63.532 62.300 0.159 0.000 1.038 104 V CB -0.911 31.014 31.823 0.170 0.000 0.651 104 V HN 0.498 nan 8.190 nan 0.000 0.450 108 R N 0.737 120.546 120.500 -1.152 0.000 2.096 108 R HA -0.012 4.333 4.340 0.008 0.000 0.235 108 R C 1.273 177.101 176.300 -0.787 0.000 1.127 108 R CA 2.151 57.298 56.100 -1.590 0.000 0.968 108 R CB -0.200 29.534 30.300 -0.943 0.000 0.861 108 R HN 0.156 nan 8.270 nan 0.000 0.440 109 D N 0.223 120.332 120.400 -0.485 0.000 2.271 109 D HA 0.046 4.691 4.640 0.008 0.000 0.206 109 D C 1.623 177.767 176.300 -0.259 0.000 0.967 109 D CA 1.249 55.075 54.000 -0.289 0.000 0.867 109 D CB 0.238 40.924 40.800 -0.190 0.000 0.960 109 D HN 0.457 nan 8.370 nan 0.000 0.509 110 A N 0.341 122.965 122.820 -0.326 0.000 2.021 110 A HA 0.115 4.440 4.320 0.008 0.000 0.216 110 A C 1.177 178.602 177.584 -0.265 0.000 1.163 110 A CA 0.249 52.125 52.037 -0.269 0.000 0.676 110 A CB 0.079 18.899 19.000 -0.300 0.000 0.818 110 A HN 0.107 nan 8.150 nan 0.000 0.453 111 I N 0.673 121.038 120.570 -0.341 0.000 2.354 111 I HA 0.347 4.521 4.170 0.008 0.000 0.286 111 I C -0.031 176.052 176.117 -0.056 0.000 1.007 111 I CA -0.601 60.556 61.300 -0.238 0.000 1.167 111 I CB 1.384 39.130 38.000 -0.424 0.000 1.320 111 I HN 0.027 nan 8.210 nan 0.000 0.458 112 R N 5.633 126.137 120.500 0.006 0.000 2.690 112 R HA 0.268 4.612 4.340 0.008 0.000 0.419 112 R C -0.379 175.985 176.300 0.108 0.000 1.090 112 R CA -0.190 55.950 56.100 0.066 0.000 1.064 112 R CB -0.027 30.286 30.300 0.021 0.000 1.391 112 R HN 0.660 nan 8.270 nan 0.000 0.586 113 E N -0.948 119.349 120.200 0.161 0.000 2.454 113 E HA 0.504 4.858 4.350 0.008 0.000 0.279 113 E C -3.050 173.725 176.600 0.293 0.000 1.029 113 E CA -2.550 53.954 56.400 0.173 0.000 0.831 113 E CB 1.086 30.856 29.700 0.115 0.000 1.405 113 E HN -0.282 nan 8.360 nan 0.000 0.463 114 P HA 0.165 nan 4.420 nan 0.000 0.266 114 P C -0.864 176.631 177.300 0.324 0.000 1.195 114 P CA 0.374 63.608 63.100 0.225 0.000 0.768 114 P CB -0.090 31.666 31.700 0.092 0.000 0.838 115 F N -0.151 119.875 119.950 0.127 0.000 2.619 115 F HA 0.816 5.347 4.527 0.007 0.000 0.308 115 F C -1.064 174.840 175.800 0.172 0.000 1.097 115 F CA -1.704 56.407 58.000 0.186 0.000 0.953 115 F CB 1.006 40.131 39.000 0.208 0.000 1.287 115 F HN 0.295 nan 8.300 nan 0.000 0.446 116 A N 1.945 124.960 122.820 0.326 0.000 2.304 116 A HA 0.777 5.101 4.320 0.008 0.000 0.301 116 A C -1.128 176.583 177.584 0.211 0.000 1.132 116 A CA -0.777 51.331 52.037 0.117 0.000 0.819 116 A CB 1.248 20.317 19.000 0.115 0.000 1.094 116 A HN 0.792 nan 8.150 nan 0.000 0.492 117 V N 3.164 123.123 119.914 0.075 0.000 2.448 117 V HA 0.587 4.712 4.120 0.008 0.000 0.295 117 V C -0.148 175.933 176.094 -0.021 0.000 1.025 117 V CA -0.183 62.191 62.300 0.124 0.000 0.859 117 V CB 0.938 32.897 31.823 0.227 0.000 0.988 117 V HN 0.858 nan 8.190 nan 0.000 0.431 118 I N 1.183 121.720 120.570 -0.055 0.000 3.074 118 I HA 0.716 4.890 4.170 0.008 0.000 0.310 118 I C -0.551 175.613 176.117 0.078 0.000 1.153 118 I CA -0.959 60.274 61.300 -0.112 0.000 0.993 118 I CB 2.427 40.248 38.000 -0.299 0.000 1.237 118 I HN 0.329 nan 8.210 nan 0.000 0.443 119 N N 1.785 120.631 118.700 0.243 0.000 2.424 119 N HA 0.363 5.107 4.740 0.008 0.000 0.257 119 N C 0.636 176.313 175.510 0.278 0.000 1.250 119 N CA 0.160 53.361 53.050 0.252 0.000 0.946 119 N CB 1.622 40.265 38.487 0.260 0.000 1.175 119 N HN 0.843 nan 8.380 nan 0.000 0.477 120 A N -0.252 122.705 122.820 0.228 0.000 2.178 120 A HA 0.007 4.332 4.320 0.008 0.000 0.211 120 A C 0.732 178.446 177.584 0.217 0.000 1.157 120 A CA 0.820 53.009 52.037 0.253 0.000 0.780 120 A CB 0.127 19.287 19.000 0.266 0.000 0.828 120 A HN 0.583 nan 8.150 nan 0.000 0.476 121 D N -0.250 120.252 120.400 0.170 0.000 2.673 121 D HA 0.152 4.797 4.640 0.008 0.000 0.278 121 D C -1.076 175.263 176.300 0.066 0.000 1.393 121 D CA -0.220 53.850 54.000 0.118 0.000 0.805 121 D CB 0.201 41.056 40.800 0.091 0.000 1.110 121 D HN 0.236 nan 8.370 nan 0.000 0.476 122 D N 0.201 120.624 120.400 0.038 0.000 2.248 122 D HA 0.166 4.811 4.640 0.008 0.000 0.246 122 D C -0.783 175.306 176.300 -0.351 0.000 1.027 122 D CA -0.542 53.354 54.000 -0.173 0.000 0.853 122 D CB 1.763 42.417 40.800 -0.242 0.000 1.243 122 D HN 0.031 nan 8.370 nan 0.000 0.462 123 F N 2.307 121.813 119.950 -0.739 0.000 2.391 123 F HA 0.159 4.690 4.527 0.007 0.000 0.359 123 F C 0.046 175.383 175.800 -0.772 0.000 1.122 123 F CA -0.334 57.219 58.000 -0.745 0.000 1.120 123 F CB 0.391 38.659 39.000 -1.221 0.000 1.142 123 F HN 0.346 nan 8.300 nan 0.000 0.483 124 Y N 3.925 123.911 120.300 -0.524 0.000 2.503 124 Y HA 0.366 4.921 4.550 0.007 0.000 0.277 124 Y C 1.371 177.152 175.900 -0.199 0.000 1.102 124 Y CA 0.398 58.338 58.100 -0.267 0.000 1.261 124 Y CB -0.209 38.077 38.460 -0.290 0.000 1.096 124 Y HN 0.763 nan 8.280 nan 0.000 0.546 125 G N 0.481 109.022 108.800 -0.431 0.000 2.721 125 G HA2 -0.247 3.718 3.960 0.008 0.000 0.686 125 G HA3 -0.247 3.718 3.960 0.008 0.000 0.686 125 G C 0.360 175.391 174.900 0.217 0.000 1.236 125 G CA -0.100 44.962 45.100 -0.063 0.000 0.786 125 G HN 0.272 nan 8.290 nan 0.000 0.616 126 R N 1.109 121.776 120.500 0.278 0.000 2.091 126 R HA -0.160 4.184 4.340 0.008 0.000 0.238 126 R C 2.394 178.853 176.300 0.264 0.000 1.136 126 R CA 2.241 58.522 56.100 0.302 0.000 0.959 126 R CB -0.344 30.070 30.300 0.190 0.000 0.856 126 R HN 0.592 nan 8.270 nan 0.000 0.437 127 N N -0.492 118.315 118.700 0.177 0.000 2.381 127 N HA -0.069 4.676 4.740 0.008 0.000 0.182 127 N C 1.576 177.124 175.510 0.063 0.000 1.025 127 N CA 1.304 54.420 53.050 0.109 0.000 0.888 127 N CB -0.237 38.294 38.487 0.072 0.000 0.965 127 N HN 0.361 nan 8.380 nan 0.000 0.438 128 G N -0.552 108.278 108.800 0.050 0.000 2.433 128 G HA2 -0.230 3.735 3.960 0.008 0.000 0.216 128 G HA3 -0.230 3.735 3.960 0.008 0.000 0.216 128 G C 1.121 175.918 174.900 -0.171 0.000 1.186 128 G CA 0.672 45.709 45.100 -0.105 0.000 0.779 128 G HN 0.323 nan 8.290 nan 0.000 0.543 129 F N 1.249 121.230 119.950 0.052 0.000 2.171 129 F HA 0.032 4.564 4.527 0.007 0.000 0.300 129 F C 2.760 178.654 175.800 0.156 0.000 1.090 129 F CA 1.508 59.585 58.000 0.129 0.000 1.293 129 F CB -0.237 38.837 39.000 0.123 0.000 1.013 129 F HN 0.211 nan 8.300 nan 0.000 0.486 130 E N 0.218 120.563 120.200 0.240 0.000 2.047 130 E HA -0.172 4.182 4.350 0.008 0.000 0.191 130 E C 2.430 179.056 176.600 0.044 0.000 0.987 130 E CA 1.789 58.263 56.400 0.124 0.000 0.799 130 E CB -0.404 29.348 29.700 0.086 0.000 0.752 130 E HN 0.390 nan 8.360 nan 0.000 0.449 131 V N -0.140 119.779 119.914 0.008 0.000 2.515 131 V HA -0.167 3.957 4.120 0.008 0.000 0.250 131 V C 2.240 178.303 176.094 -0.052 0.000 1.058 131 V CA 1.152 63.428 62.300 -0.039 0.000 1.064 131 V CB -0.524 31.255 31.823 -0.072 0.000 0.675 131 V HN 0.109 nan 8.190 nan 0.000 0.461 132 L N 1.630 122.833 121.223 -0.034 0.000 2.027 132 L HA 0.175 4.520 4.340 0.008 0.000 0.206 132 L C 2.681 179.532 176.870 -0.032 0.000 1.074 132 L CA 2.272 57.094 54.840 -0.030 0.000 0.745 132 L CB -1.252 40.804 42.059 -0.006 0.000 0.898 132 L HN 0.309 nan 8.230 nan 0.000 0.433 133 A N -0.352 122.444 122.820 -0.041 0.000 1.908 133 A HA -0.272 4.052 4.320 0.008 0.000 0.218 133 A C 2.545 180.006 177.584 -0.206 0.000 1.181 133 A CA 1.925 53.764 52.037 -0.330 0.000 0.627 133 A CB -0.688 18.058 19.000 -0.423 0.000 0.818 133 A HN 0.505 nan 8.150 nan 0.000 0.445 134 R N -0.364 120.067 120.500 -0.115 0.000 2.083 134 R HA -0.214 4.130 4.340 0.008 0.000 0.237 134 R C 2.218 178.466 176.300 -0.086 0.000 1.137 134 R CA 2.088 58.134 56.100 -0.091 0.000 0.951 134 R CB -0.206 30.057 30.300 -0.063 0.000 0.851 134 R HN 0.388 nan 8.270 nan 0.000 0.434 135 K N 0.454 120.805 120.400 -0.082 0.000 2.057 135 K HA -0.038 4.287 4.320 0.008 0.000 0.206 135 K C 0.742 177.300 176.600 -0.070 0.000 1.050 135 K CA 0.994 57.237 56.287 -0.073 0.000 0.935 135 K CB -0.371 32.083 32.500 -0.076 0.000 0.715 135 K HN 0.112 nan 8.250 nan 0.000 0.439 139 L N 1.130 122.351 121.223 -0.003 0.000 2.607 139 L HA 0.436 4.780 4.340 0.008 0.000 0.228 139 L C 0.980 177.875 176.870 0.041 0.000 1.123 139 L CA -0.192 54.662 54.840 0.022 0.000 0.890 139 L CB 0.054 42.135 42.059 0.037 0.000 1.103 139 L HN 0.384 nan 8.230 nan 0.000 0.468 140 E N 0.875 121.093 120.200 0.030 0.000 2.558 140 E HA 0.051 4.406 4.350 0.008 0.000 0.255 140 E C 1.213 177.840 176.600 0.045 0.000 0.968 140 E CA 0.852 57.277 56.400 0.042 0.000 0.939 140 E CB 0.351 30.067 29.700 0.026 0.000 0.921 140 E HN 0.345 nan 8.360 nan 0.000 0.477 141 G N 3.808 112.645 108.800 0.061 0.000 2.184 141 G HA2 -0.330 3.635 3.960 0.008 0.000 0.264 141 G HA3 -0.330 3.635 3.960 0.008 0.000 0.264 141 G C 0.123 175.058 174.900 0.058 0.000 0.975 141 G CA 0.654 45.787 45.100 0.056 0.000 0.642 141 G HN 0.522 nan 8.290 nan 0.000 0.536 142 K N 0.051 120.490 120.400 0.065 0.000 2.107 142 K HA 0.528 4.853 4.320 0.008 0.000 0.251 142 K C 0.247 176.899 176.600 0.088 0.000 1.012 142 K CA -0.358 55.964 56.287 0.058 0.000 0.920 142 K CB 0.862 33.385 32.500 0.037 0.000 1.033 142 K HN 0.277 nan 8.250 nan 0.000 0.478 143 Q N 0.172 120.013 119.800 0.068 0.000 2.321 143 Q HA 0.283 4.628 4.340 0.008 0.000 0.270 143 Q C -0.069 175.945 176.000 0.023 0.000 1.032 143 Q CA -0.088 55.779 55.803 0.106 0.000 0.784 143 Q CB 1.544 30.347 28.738 0.108 0.000 1.264 143 Q HN 0.860 nan 8.270 nan 0.000 0.448 144 G N 3.363 112.133 108.800 -0.050 0.000 2.153 144 G HA2 -0.258 3.707 3.960 0.008 0.000 0.252 144 G HA3 -0.258 3.707 3.960 0.008 0.000 0.252 144 G C -0.508 173.993 174.900 -0.664 0.000 0.994 144 G CA 0.462 45.299 45.100 -0.438 0.000 0.698 144 G HN 0.627 nan 8.290 nan 0.000 0.521 145 E N 0.058 119.958 120.200 -0.500 0.000 2.149 145 E HA 0.572 4.927 4.350 0.008 0.000 0.255 145 E C -0.594 175.937 176.600 -0.116 0.000 0.888 145 E CA -0.671 55.555 56.400 -0.291 0.000 0.742 145 E CB 0.951 30.589 29.700 -0.103 0.000 1.164 145 E HN 0.342 nan 8.360 nan 0.000 0.422 146 Y N 0.515 120.825 120.300 0.017 0.000 2.753 146 Y HA 0.600 5.154 4.550 0.008 0.000 0.324 146 Y C 0.545 176.398 175.900 -0.079 0.000 1.147 146 Y CA -1.724 56.355 58.100 -0.036 0.000 1.173 146 Y CB 0.779 39.259 38.460 0.033 0.000 1.361 146 Y HN 0.643 nan 8.280 nan 0.000 0.545 150 G N 2.974 111.554 108.800 -0.366 0.000 2.415 150 G HA2 0.613 4.577 3.960 0.008 0.000 0.269 150 G HA3 0.613 4.577 3.960 0.008 0.000 0.269 150 G C -1.269 173.346 174.900 -0.474 0.000 1.209 150 G CA -0.080 44.843 45.100 -0.295 0.000 0.835 150 G HN 0.495 nan 8.290 nan 0.000 0.534 151 Y N -0.041 120.190 120.300 -0.115 0.000 2.621 151 Y HA 0.613 5.168 4.550 0.008 0.000 0.334 151 Y C 0.504 176.365 175.900 -0.065 0.000 1.074 151 Y CA -0.910 57.151 58.100 -0.066 0.000 1.149 151 Y CB 1.940 40.359 38.460 -0.068 0.000 1.302 151 Y HN 0.386 nan 8.280 nan 0.000 0.501 152 R N 0.324 120.902 120.500 0.130 0.000 2.265 152 R HA 0.292 4.637 4.340 0.008 0.000 0.319 152 R C 0.686 177.017 176.300 0.052 0.000 1.006 152 R CA -0.340 55.796 56.100 0.061 0.000 0.880 152 R CB 1.327 31.660 30.300 0.055 0.000 1.077 152 R HN 0.658 nan 8.270 nan 0.000 0.454 153 V N 3.349 123.270 119.914 0.012 0.000 2.392 153 V HA -0.175 3.949 4.120 0.008 0.000 0.249 153 V C 1.750 177.852 176.094 0.014 0.000 1.059 153 V CA 2.698 64.990 62.300 -0.014 0.000 1.051 153 V CB -0.577 31.235 31.823 -0.018 0.000 0.658 153 V HN 1.030 nan 8.190 nan 0.000 0.455 154 G N -0.313 108.509 108.800 0.037 0.000 2.498 154 G HA2 -0.222 3.743 3.960 0.008 0.000 0.219 154 G HA3 -0.222 3.743 3.960 0.008 0.000 0.219 154 G C 1.220 176.164 174.900 0.075 0.000 1.119 154 G CA 0.773 45.903 45.100 0.050 0.000 0.766 154 G HN 0.597 nan 8.290 nan 0.000 0.552 155 N N 0.079 118.837 118.700 0.098 0.000 2.336 155 N HA -0.008 4.737 4.740 0.008 0.000 0.189 155 N C 1.670 177.310 175.510 0.216 0.000 1.113 155 N CA 1.187 54.330 53.050 0.155 0.000 0.858 155 N CB 0.439 39.041 38.487 0.191 0.000 0.970 155 N HN 0.455 nan 8.380 nan 0.000 0.471 156 T N -2.580 112.047 114.554 0.122 0.000 3.182 156 T HA 0.360 4.715 4.350 0.008 0.000 0.277 156 T C 0.511 175.244 174.700 0.056 0.000 1.013 156 T CA -0.330 61.802 62.100 0.052 0.000 0.900 156 T CB -0.133 68.523 68.868 -0.355 0.000 1.098 156 T HN -0.125 nan 8.240 nan 0.000 0.543 157 L N 1.158 122.451 121.223 0.116 0.000 2.431 157 L HA 0.714 5.059 4.340 0.008 0.000 0.260 157 L C 0.441 177.409 176.870 0.163 0.000 1.098 157 L CA -1.037 53.865 54.840 0.103 0.000 0.800 157 L CB 1.296 43.399 42.059 0.074 0.000 1.210 157 L HN 0.164 nan 8.230 nan 0.000 0.465 158 S N -0.955 114.838 115.700 0.156 0.000 2.500 158 S HA 0.241 4.716 4.470 0.008 0.000 0.301 158 S C 0.382 175.025 174.600 0.072 0.000 1.092 158 S CA -0.651 57.648 58.200 0.164 0.000 1.030 158 S CB 1.433 64.815 63.200 0.304 0.000 1.031 158 S HN 0.677 nan 8.310 nan 0.000 0.483 159 E N 2.284 122.504 120.200 0.034 0.000 2.478 159 E HA -0.003 4.351 4.350 0.008 0.000 0.198 159 E C 0.849 177.397 176.600 -0.087 0.000 1.046 159 E CA 0.397 56.787 56.400 -0.016 0.000 0.870 159 E CB 0.140 29.831 29.700 -0.014 0.000 0.818 159 E HN 0.521 nan 8.360 nan 0.000 0.527 160 S N -0.351 115.254 115.700 -0.158 0.000 2.517 160 S HA 0.227 4.702 4.470 0.008 0.000 0.214 160 S C 0.503 174.675 174.600 -0.713 0.000 0.991 160 S CA 0.320 58.286 58.200 -0.389 0.000 0.906 160 S CB 1.113 64.071 63.200 -0.403 0.000 0.789 160 S HN 0.395 nan 8.310 nan 0.000 0.513 161 G N -0.167 108.325 108.800 -0.515 0.000 2.324 161 G HA2 0.439 4.404 3.960 0.008 0.000 0.293 161 G HA3 0.439 4.404 3.960 0.008 0.000 0.293 161 G C -0.561 174.387 174.900 0.080 0.000 1.297 161 G CA -0.417 44.481 45.100 -0.337 0.000 0.853 161 G HN 0.282 nan 8.290 nan 0.000 0.535 162 G N -1.257 107.649 108.800 0.178 0.000 2.527 162 G HA2 0.675 4.640 3.960 0.008 0.000 0.248 162 G HA3 0.675 4.640 3.960 0.008 0.000 0.248 162 G C 0.285 175.309 174.900 0.207 0.000 1.231 162 G CA 0.491 45.692 45.100 0.168 0.000 0.838 162 G HN 1.816 nan 8.290 nan 0.000 0.570 163 V N -1.358 118.615 119.914 0.097 0.000 3.046 163 V HA 0.863 4.988 4.120 0.008 0.000 0.316 163 V C 0.045 176.106 176.094 -0.054 0.000 1.104 163 V CA -1.003 61.307 62.300 0.016 0.000 1.006 163 V CB 1.733 33.546 31.823 -0.016 0.000 1.058 163 V HN 0.790 nan 8.190 nan 0.000 0.440 164 S N 2.253 117.890 115.700 -0.104 0.000 2.437 164 S HA 0.753 5.228 4.470 0.008 0.000 0.305 164 S C -0.593 173.892 174.600 -0.192 0.000 1.109 164 S CA -0.784 57.331 58.200 -0.143 0.000 1.099 164 S CB 0.502 63.623 63.200 -0.131 0.000 1.004 164 S HN 0.826 nan 8.310 nan 0.000 0.475 165 R N 2.509 122.878 120.500 -0.218 0.000 2.673 165 R HA 0.397 4.741 4.340 0.008 0.000 0.281 165 R C 0.007 176.179 176.300 -0.213 0.000 0.991 165 R CA -0.754 55.208 56.100 -0.231 0.000 0.896 165 R CB 1.408 31.568 30.300 -0.234 0.000 1.201 165 R HN 0.786 nan 8.270 nan 0.000 0.457 166 G N 1.484 110.183 108.800 -0.169 0.000 2.428 166 G HA2 0.261 4.226 3.960 0.008 0.000 0.293 166 G HA3 0.261 4.226 3.960 0.008 0.000 0.293 166 G C -0.008 174.821 174.900 -0.120 0.000 1.059 166 G CA -0.247 44.785 45.100 -0.115 0.000 1.194 166 G HN 0.226 nan 8.290 nan 0.000 0.435 167 V N 2.980 122.810 119.914 -0.140 0.000 2.455 167 V HA 0.142 4.267 4.120 0.008 0.000 0.273 167 V C 0.430 176.492 176.094 -0.053 0.000 1.045 167 V CA -0.558 61.672 62.300 -0.117 0.000 0.976 167 V CB 0.629 32.349 31.823 -0.171 0.000 0.993 167 V HN 0.732 nan 8.190 nan 0.000 0.475 168 C N 5.254 124.529 119.300 -0.042 0.000 2.376 168 C HA 0.531 4.996 4.460 0.008 0.000 0.335 168 C C -0.008 174.974 174.990 -0.013 0.000 1.229 168 C CA -0.972 58.033 59.018 -0.022 0.000 1.867 168 C CB 1.222 28.938 27.740 -0.041 0.000 2.319 168 C HN 0.745 nan 8.230 nan 0.000 0.515 169 Q N 2.009 121.807 119.800 -0.002 0.000 2.290 169 Q HA 0.628 4.973 4.340 0.008 0.000 0.259 169 Q C -0.845 175.145 176.000 -0.016 0.000 0.941 169 Q CA -0.187 55.613 55.803 -0.005 0.000 0.912 169 Q CB 1.740 30.482 28.738 0.006 0.000 1.244 169 Q HN 0.580 nan 8.270 nan 0.000 0.441 170 V N 2.745 122.638 119.914 -0.036 0.000 2.638 170 V HA 0.237 4.362 4.120 0.008 0.000 0.306 170 V C -0.222 175.831 176.094 -0.068 0.000 1.052 170 V CA -1.037 61.230 62.300 -0.055 0.000 0.885 170 V CB 2.046 33.816 31.823 -0.088 0.000 0.999 170 V HN 0.781 nan 8.190 nan 0.000 0.424 171 D N 2.302 122.670 120.400 -0.053 0.000 2.478 171 D HA 0.211 4.855 4.640 0.008 0.000 0.269 171 D C 0.770 177.029 176.300 -0.068 0.000 1.232 171 D CA -0.580 53.393 54.000 -0.045 0.000 1.059 171 D CB 0.859 41.649 40.800 -0.017 0.000 1.104 171 D HN 0.523 nan 8.370 nan 0.000 0.566 172 E N -1.035 119.144 120.200 -0.036 0.000 2.338 172 E HA -0.103 4.252 4.350 0.008 0.000 0.197 172 E C 0.951 177.597 176.600 0.077 0.000 1.007 172 E CA 0.676 57.064 56.400 -0.020 0.000 0.849 172 E CB -0.038 29.663 29.700 0.002 0.000 0.774 172 E HN 0.392 nan 8.360 nan 0.000 0.506 173 K N -0.012 120.440 120.400 0.088 0.000 2.437 173 K HA 0.048 4.373 4.320 0.008 0.000 0.198 173 K C -0.567 176.187 176.600 0.257 0.000 1.024 173 K CA 0.027 56.407 56.287 0.156 0.000 1.148 173 K CB 0.173 32.711 32.500 0.064 0.000 0.860 173 K HN 0.119 nan 8.250 nan 0.000 0.515 174 H N -0.705 118.349 119.070 -0.026 0.000 2.936 174 H HA -0.151 4.409 4.556 0.008 0.000 0.276 174 H C -0.859 174.450 175.328 -0.032 0.000 1.216 174 H CA 0.493 56.520 56.048 -0.034 0.000 1.132 174 H CB -2.167 27.570 29.762 -0.041 0.000 1.303 174 H HN 0.149 nan 8.280 nan 0.000 0.370 175 L N 0.440 121.695 121.223 0.052 0.000 2.317 175 L HA 0.325 4.669 4.340 0.008 0.000 0.281 175 L C 0.421 177.298 176.870 0.011 0.000 1.024 175 L CA -1.196 53.662 54.840 0.029 0.000 0.810 175 L CB 1.195 43.266 42.059 0.020 0.000 1.240 175 L HN 0.016 nan 8.230 nan 0.000 0.427 176 L N 2.720 123.956 121.223 0.022 0.000 2.462 176 L HA 0.093 4.437 4.340 0.008 0.000 0.272 176 L C 1.179 178.065 176.870 0.025 0.000 1.166 176 L CA 0.802 55.659 54.840 0.028 0.000 0.880 176 L CB 0.989 43.090 42.059 0.070 0.000 1.142 176 L HN 0.822 nan 8.230 nan 0.000 0.473 177 T N 0.547 115.110 114.554 0.015 0.000 3.001 177 T HA 0.539 4.894 4.350 0.008 0.000 0.251 177 T C 0.544 175.253 174.700 0.014 0.000 1.040 177 T CA 0.218 62.325 62.100 0.010 0.000 0.985 177 T CB 0.153 69.023 68.868 0.002 0.000 1.011 177 T HN 0.800 nan 8.240 nan 0.000 0.509 178 G N 0.143 108.957 108.800 0.023 0.000 2.655 178 G HA2 0.515 4.479 3.960 0.008 0.000 0.296 178 G HA3 0.515 4.479 3.960 0.008 0.000 0.296 178 G C -2.223 172.700 174.900 0.039 0.000 1.485 178 G CA -0.360 44.756 45.100 0.027 0.000 0.869 178 G HN 0.544 nan 8.290 nan 0.000 0.540 179 V N 1.528 121.472 119.914 0.050 0.000 2.733 179 V HA 0.817 4.942 4.120 0.008 0.000 0.306 179 V C -0.970 175.151 176.094 0.045 0.000 1.084 179 V CA -0.422 61.913 62.300 0.058 0.000 0.905 179 V CB 1.839 33.741 31.823 0.131 0.000 1.010 179 V HN 1.799 nan 8.190 nan 0.000 0.424 180 V N 2.732 122.653 119.914 0.012 0.000 2.668 180 V HA 0.718 4.843 4.120 0.008 0.000 0.304 180 V C -0.571 175.482 176.094 -0.068 0.000 1.071 180 V CA -0.800 61.500 62.300 0.000 0.000 0.894 180 V CB 1.659 33.491 31.823 0.016 0.000 1.008 180 V HN 0.966 nan 8.190 nan 0.000 0.425 181 E N 4.256 124.409 120.200 -0.078 0.000 2.351 181 E HA 0.322 4.677 4.350 0.008 0.000 0.266 181 E C -0.390 176.099 176.600 -0.184 0.000 1.031 181 E CA 0.232 56.540 56.400 -0.152 0.000 0.911 181 E CB 0.433 30.011 29.700 -0.204 0.000 0.986 181 E HN 0.635 nan 8.360 nan 0.000 0.446 182 R N 3.080 123.414 120.500 -0.277 0.000 2.494 182 R HA 0.372 4.716 4.340 0.008 0.000 0.305 182 R C -0.402 175.736 176.300 -0.270 0.000 0.959 182 R CA -0.655 55.222 56.100 -0.372 0.000 0.864 182 R CB 1.219 30.974 30.300 -0.908 0.000 1.159 182 R HN 0.722 nan 8.270 nan 0.000 0.446 183 T N -2.626 111.843 114.554 -0.142 0.000 2.927 183 T HA 0.521 4.875 4.350 0.008 0.000 0.281 183 T C 0.991 175.691 174.700 0.000 0.000 0.998 183 T CA 0.073 62.132 62.100 -0.068 0.000 1.019 183 T CB 1.744 70.596 68.868 -0.026 0.000 1.061 183 T HN 0.741 nan 8.240 nan 0.000 0.518 184 G N 0.922 109.738 108.800 0.028 0.000 2.147 184 G HA2 -0.206 3.758 3.960 0.008 0.000 0.244 184 G HA3 -0.206 3.758 3.960 0.008 0.000 0.244 184 G C 0.075 175.036 174.900 0.102 0.000 1.005 184 G CA 0.002 45.148 45.100 0.077 0.000 0.713 184 G HN 0.972 nan 8.290 nan 0.000 0.515 185 I N 0.782 121.394 120.570 0.069 0.000 2.517 185 I HA 0.334 4.508 4.170 0.008 0.000 0.285 185 I C 0.614 176.779 176.117 0.081 0.000 1.106 185 I CA 0.595 61.951 61.300 0.094 0.000 1.402 185 I CB 0.483 38.494 38.000 0.019 0.000 1.399 185 I HN 0.175 nan 8.210 nan 0.000 0.535 186 E N 5.501 125.754 120.200 0.088 0.000 2.356 186 E HA 0.361 4.716 4.350 0.008 0.000 0.275 186 E C -0.871 175.762 176.600 0.054 0.000 0.904 186 E CA -1.098 55.340 56.400 0.063 0.000 0.757 186 E CB 2.595 32.325 29.700 0.050 0.000 1.232 186 E HN 0.430 nan 8.360 nan 0.000 0.442 187 R N 1.763 122.288 120.500 0.041 0.000 2.235 187 R HA 0.173 4.518 4.340 0.008 0.000 0.338 187 R C -0.789 175.524 176.300 0.021 0.000 1.087 187 R CA -0.015 56.104 56.100 0.032 0.000 0.948 187 R CB 0.083 30.401 30.300 0.030 0.000 1.099 187 R HN 0.472 nan 8.270 nan 0.000 0.483 188 T N 1.664 116.228 114.554 0.018 0.000 2.781 188 T HA 0.094 4.449 4.350 0.008 0.000 0.305 188 T C -0.156 174.547 174.700 0.005 0.000 1.001 188 T CA -0.809 61.296 62.100 0.009 0.000 0.950 188 T CB 1.046 69.919 68.868 0.008 0.000 0.955 188 T HN 0.620 nan 8.240 nan 0.000 0.471 189 D N 2.485 122.886 120.400 0.003 0.000 2.980 189 D HA -0.188 4.457 4.640 0.008 0.000 0.218 189 D C 1.426 177.728 176.300 0.003 0.000 1.225 189 D CA 2.205 56.206 54.000 0.002 0.000 0.804 189 D CB -1.288 39.511 40.800 -0.001 0.000 0.906 189 D HN 1.364 nan 8.370 nan 0.000 0.396 190 G N 1.156 109.960 108.800 0.006 0.000 2.299 190 G HA2 -0.252 3.712 3.960 0.008 0.000 0.237 190 G HA3 -0.252 3.712 3.960 0.008 0.000 0.237 190 G C 0.409 175.315 174.900 0.010 0.000 1.027 190 G CA 1.014 46.118 45.100 0.007 0.000 0.619 190 G HN 1.431 nan 8.290 nan 0.000 0.513 191 T N -0.667 113.893 114.554 0.009 0.000 2.824 191 T HA 0.730 5.085 4.350 0.008 0.000 0.282 191 T C -0.043 174.669 174.700 0.020 0.000 0.993 191 T CA -0.796 61.311 62.100 0.011 0.000 0.967 191 T CB 2.014 70.882 68.868 0.001 0.000 0.960 191 T HN 0.581 nan 8.240 nan 0.000 0.441 192 I N 3.975 124.563 120.570 0.030 0.000 2.396 192 I HA 0.414 4.589 4.170 0.008 0.000 0.289 192 I C 0.617 176.771 176.117 0.062 0.000 1.056 192 I CA -0.194 61.137 61.300 0.053 0.000 1.365 192 I CB 0.795 38.833 38.000 0.063 0.000 1.407 192 I HN 0.924 nan 8.210 nan 0.000 0.509 193 S N 6.180 121.925 115.700 0.074 0.000 2.618 193 S HA 0.852 5.327 4.470 0.008 0.000 0.277 193 S C -0.725 173.973 174.600 0.163 0.000 1.138 193 S CA -0.809 57.419 58.200 0.047 0.000 0.844 193 S CB 2.297 65.473 63.200 -0.039 0.000 1.127 193 S HN 0.542 nan 8.310 nan 0.000 0.474 194 F N -1.356 118.595 119.950 0.001 0.000 2.715 194 F HA 0.807 5.338 4.527 0.007 0.000 0.318 194 F C -0.920 174.883 175.800 0.004 0.000 1.141 194 F CA -1.439 56.563 58.000 0.002 0.000 0.950 194 F CB 1.213 40.212 39.000 -0.001 0.000 1.374 194 F HN 0.590 nan 8.300 nan 0.000 0.477 195 R N 1.373 121.972 120.500 0.166 0.000 2.445 195 R HA 0.327 4.672 4.340 0.008 0.000 0.308 195 R C -1.087 175.340 176.300 0.210 0.000 0.961 195 R CA -0.913 55.214 56.100 0.045 0.000 0.862 195 R CB 1.620 31.950 30.300 0.050 0.000 1.144 195 R HN 0.834 nan 8.270 nan 0.000 0.447 196 D N 1.326 121.791 120.400 0.109 0.000 2.440 196 D HA -0.008 4.637 4.640 0.008 0.000 0.269 196 D C 0.471 176.842 176.300 0.119 0.000 1.249 196 D CA -0.432 53.686 54.000 0.196 0.000 1.055 196 D CB 0.527 41.423 40.800 0.159 0.000 1.104 196 D HN 0.399 nan 8.370 nan 0.000 0.561 197 E N -1.106 119.159 120.200 0.109 0.000 2.171 197 E HA -0.155 4.200 4.350 0.008 0.000 0.197 197 E C 1.636 178.272 176.600 0.060 0.000 0.997 197 E CA 2.092 58.540 56.400 0.080 0.000 0.810 197 E CB -0.778 28.969 29.700 0.077 0.000 0.738 197 E HN 0.690 nan 8.360 nan 0.000 0.467 198 T N -2.892 111.692 114.554 0.051 0.000 3.219 198 T HA 0.343 4.697 4.350 0.008 0.000 0.249 198 T C 1.509 176.224 174.700 0.025 0.000 1.099 198 T CA 0.182 62.303 62.100 0.035 0.000 0.988 198 T CB 0.034 68.919 68.868 0.028 0.000 0.999 198 T HN 0.350 nan 8.240 nan 0.000 0.550 199 G N 1.527 110.345 108.800 0.029 0.000 2.162 199 G HA2 -0.308 3.656 3.960 0.008 0.000 0.260 199 G HA3 -0.308 3.656 3.960 0.008 0.000 0.260 199 G C -0.025 174.873 174.900 -0.004 0.000 0.976 199 G CA 0.412 45.523 45.100 0.019 0.000 0.655 199 G HN 0.873 nan 8.290 nan 0.000 0.533 200 K N 0.973 121.363 120.400 -0.017 0.000 2.298 200 K HA 0.502 4.827 4.320 0.008 0.000 0.280 200 K C 1.103 177.639 176.600 -0.107 0.000 1.032 200 K CA -0.729 55.528 56.287 -0.050 0.000 0.958 200 K CB 0.422 32.894 32.500 -0.047 0.000 0.978 200 K HN 0.597 nan 8.250 nan 0.000 0.472 201 I N 2.851 123.348 120.570 -0.121 0.000 2.441 201 I HA 0.222 4.397 4.170 0.008 0.000 0.287 201 I C -1.028 174.918 176.117 -0.286 0.000 1.049 201 I CA -0.620 60.563 61.300 -0.194 0.000 1.381 201 I CB 0.641 38.567 38.000 -0.124 0.000 1.409 201 I HN 0.505 nan 8.210 nan 0.000 0.523 202 C N 4.949 123.927 119.300 -0.537 0.000 2.507 202 C HA 0.695 5.159 4.460 0.008 0.000 0.319 202 C C 0.613 175.329 174.990 -0.456 0.000 1.208 202 C CA -0.366 58.316 59.018 -0.560 0.000 1.619 202 C CB 1.409 28.634 27.740 -0.858 0.000 2.230 202 C HN 0.900 nan 8.230 nan 0.000 0.492 203 T N 0.465 114.896 114.554 -0.206 0.000 2.944 203 T HA 0.822 5.176 4.350 0.008 0.000 0.284 203 T C -0.925 173.781 174.700 0.011 0.000 1.010 203 T CA -0.589 61.465 62.100 -0.078 0.000 1.025 203 T CB 1.046 69.887 68.868 -0.045 0.000 1.079 203 T HN 0.304 nan 8.240 nan 0.000 0.516 204 L N 1.248 122.508 121.223 0.061 0.000 2.431 204 L HA 0.727 5.071 4.340 0.008 0.000 0.266 204 L C 0.363 177.263 176.870 0.049 0.000 0.978 204 L CA -0.980 53.912 54.840 0.087 0.000 0.822 204 L CB 1.473 43.617 42.059 0.142 0.000 1.310 204 L HN 1.137 nan 8.230 nan 0.000 0.409 205 A N 2.223 125.064 122.820 0.035 0.000 2.406 205 A HA 0.285 4.610 4.320 0.008 0.000 0.243 205 A C 1.133 178.732 177.584 0.026 0.000 1.082 205 A CA -0.087 51.964 52.037 0.023 0.000 0.786 205 A CB 0.172 19.180 19.000 0.014 0.000 1.029 205 A HN 0.814 nan 8.150 nan 0.000 0.495 206 E N 0.789 121.003 120.200 0.023 0.000 2.160 206 E HA -0.199 4.156 4.350 0.008 0.000 0.195 206 E C 0.701 177.316 176.600 0.026 0.000 0.991 206 E CA 1.735 58.151 56.400 0.027 0.000 0.810 206 E CB -0.121 29.595 29.700 0.027 0.000 0.742 206 E HN 0.857 nan 8.360 nan 0.000 0.466 207 D N -0.236 120.174 120.400 0.017 0.000 2.342 207 D HA 0.118 4.763 4.640 0.008 0.000 0.221 207 D C 0.235 176.535 176.300 -0.000 0.000 1.101 207 D CA -0.093 53.914 54.000 0.011 0.000 0.837 207 D CB -0.297 40.505 40.800 0.005 0.000 0.938 207 D HN -0.046 nan 8.370 nan 0.000 0.508 208 A N 1.662 124.484 122.820 0.004 0.000 2.546 208 A HA 0.351 4.675 4.320 0.008 0.000 0.243 208 A C -2.282 175.292 177.584 -0.017 0.000 1.063 208 A CA -0.770 51.265 52.037 -0.003 0.000 0.757 208 A CB -0.161 18.849 19.000 0.015 0.000 0.991 208 A HN 0.113 nan 8.150 nan 0.000 0.503 209 P HA 0.375 nan 4.420 nan 0.000 0.275 209 P C -0.530 176.736 177.300 -0.057 0.000 1.227 209 P CA -0.087 62.983 63.100 -0.050 0.000 0.781 209 P CB 1.036 32.694 31.700 -0.069 0.000 0.906 210 V N -0.411 119.465 119.914 -0.063 0.000 2.962 210 V HA 0.734 4.858 4.120 0.008 0.000 0.313 210 V C 0.118 176.142 176.094 -0.116 0.000 1.099 210 V CA -0.896 61.346 62.300 -0.097 0.000 0.971 210 V CB 1.600 33.348 31.823 -0.126 0.000 1.028 210 V HN 0.553 nan 8.190 nan 0.000 0.430 216 G N 1.299 109.700 108.800 -0.665 0.000 2.609 216 G HA2 0.776 4.740 3.960 0.008 0.000 0.308 216 G HA3 0.776 4.740 3.960 0.008 0.000 0.308 216 G C -1.911 172.454 174.900 -0.890 0.000 1.369 216 G CA -0.436 44.295 45.100 -0.615 0.000 0.958 216 G HN 0.179 nan 8.290 nan 0.000 0.499 217 F N 0.281 119.768 119.950 -0.772 0.000 2.631 217 F HA 0.754 5.286 4.527 0.007 0.000 0.328 217 F C 0.760 176.205 175.800 -0.592 0.000 1.067 217 F CA -0.826 56.585 58.000 -0.981 0.000 0.969 217 F CB 2.381 40.412 39.000 -1.615 0.000 1.332 217 F HN 0.551 nan 8.300 nan 0.000 0.490 218 T N -2.563 112.032 114.554 0.069 0.000 2.942 218 T HA 0.436 4.790 4.350 0.008 0.000 0.289 218 T C -2.491 172.409 174.700 0.334 0.000 1.044 218 T CA -2.186 60.066 62.100 0.254 0.000 1.023 218 T CB 2.068 71.115 68.868 0.297 0.000 1.123 218 T HN 0.174 nan 8.240 nan 0.000 0.512 219 P HA -0.045 nan 4.420 nan 0.000 0.225 219 P C 1.209 178.653 177.300 0.240 0.000 1.148 219 P CA 0.723 64.039 63.100 0.360 0.000 0.779 219 P CB -0.073 31.852 31.700 0.375 0.000 0.780 220 D N -1.427 119.088 120.400 0.192 0.000 2.265 220 D HA -0.243 4.402 4.640 0.008 0.000 0.208 220 D C 1.713 178.023 176.300 0.016 0.000 0.977 220 D CA 0.846 54.875 54.000 0.048 0.000 0.871 220 D CB -1.046 39.785 40.800 0.051 0.000 0.925 220 D HN 0.217 nan 8.370 nan 0.000 0.485 221 Y N 1.107 121.393 120.300 -0.022 0.000 2.207 221 Y HA -0.204 4.350 4.550 0.007 0.000 0.287 221 Y C 1.825 177.594 175.900 -0.218 0.000 1.156 221 Y CA 1.260 59.233 58.100 -0.213 0.000 1.182 221 Y CB -0.467 37.489 38.460 -0.839 0.000 0.979 221 Y HN -0.203 nan 8.280 nan 0.000 0.521 222 F N 0.445 120.382 119.950 -0.022 0.000 2.171 222 F HA -0.220 4.311 4.527 0.007 0.000 0.300 222 F C 2.246 177.954 175.800 -0.154 0.000 1.090 222 F CA 1.659 59.592 58.000 -0.111 0.000 1.293 222 F CB -0.819 38.156 39.000 -0.043 0.000 1.013 222 F HN 0.069 nan 8.300 nan 0.000 0.486 223 D N -1.009 119.395 120.400 0.007 0.000 2.117 223 D HA -0.174 4.471 4.640 0.008 0.000 0.198 223 D C 2.216 178.457 176.300 -0.098 0.000 0.982 223 D CA 1.336 55.284 54.000 -0.087 0.000 0.828 223 D CB -0.614 40.066 40.800 -0.201 0.000 0.967 223 D HN 0.233 nan 8.370 nan 0.000 0.464 224 Y N 1.569 121.837 120.300 -0.052 0.000 2.224 224 Y HA -0.101 4.453 4.550 0.007 0.000 0.289 224 Y C 2.762 178.593 175.900 -0.116 0.000 1.146 224 Y CA 0.585 58.640 58.100 -0.074 0.000 1.182 224 Y CB -0.743 37.670 38.460 -0.077 0.000 0.983 224 Y HN -0.112 nan 8.280 nan 0.000 0.524 225 S N -0.389 115.227 115.700 -0.140 0.000 2.382 225 S HA -0.223 4.252 4.470 0.008 0.000 0.228 225 S C 1.977 176.667 174.600 0.151 0.000 1.027 225 S CA 1.433 59.586 58.200 -0.078 0.000 0.991 225 S CB -0.252 62.767 63.200 -0.301 0.000 0.823 225 S HN 0.507 nan 8.310 nan 0.000 0.469 226 E N 1.755 122.008 120.200 0.089 0.000 2.077 226 E HA -0.185 4.170 4.350 0.008 0.000 0.193 226 E C 2.001 178.676 176.600 0.124 0.000 0.989 226 E CA 1.437 57.909 56.400 0.120 0.000 0.800 226 E CB -0.240 29.508 29.700 0.080 0.000 0.746 226 E HN 0.607 nan 8.360 nan 0.000 0.452 227 E N -0.321 119.952 120.200 0.122 0.000 2.058 227 E HA -0.214 4.141 4.350 0.008 0.000 0.194 227 E C 1.820 178.509 176.600 0.147 0.000 0.997 227 E CA 1.308 57.784 56.400 0.127 0.000 0.801 227 E CB -0.072 29.720 29.700 0.153 0.000 0.746 227 E HN 0.298 nan 8.360 nan 0.000 0.450 228 L N 0.204 121.563 121.223 0.226 0.000 2.217 228 L HA -0.056 4.288 4.340 0.008 0.000 0.211 228 L C 2.121 179.136 176.870 0.241 0.000 1.107 228 L CA 0.962 56.001 54.840 0.332 0.000 0.783 228 L CB -0.681 41.672 42.059 0.491 0.000 0.919 228 L HN 0.227 nan 8.230 nan 0.000 0.442 229 F N 0.299 120.104 119.950 -0.242 0.000 2.134 229 F HA -0.189 4.343 4.527 0.007 0.000 0.299 229 F C 2.326 177.832 175.800 -0.489 0.000 1.097 229 F CA 1.206 58.695 58.000 -0.851 0.000 1.264 229 F CB -0.375 38.153 39.000 -0.787 0.000 1.001 229 F HN -0.013 nan 8.300 nan 0.000 0.479 230 I N 0.241 120.630 120.570 -0.300 0.000 2.194 230 I HA -0.403 3.771 4.170 0.008 0.000 0.246 230 I C 2.127 178.099 176.117 -0.241 0.000 1.093 230 I CA 1.468 62.557 61.300 -0.352 0.000 1.355 230 I CB -0.592 37.397 38.000 -0.020 0.000 1.046 230 I HN 0.139 nan 8.210 nan 0.000 0.413 231 N N 0.660 119.324 118.700 -0.061 0.000 2.120 231 N HA -0.220 4.525 4.740 0.008 0.000 0.188 231 N C 1.752 177.239 175.510 -0.038 0.000 1.024 231 N CA 1.370 54.426 53.050 0.010 0.000 0.852 231 N CB -0.621 37.945 38.487 0.131 0.000 1.003 231 N HN 0.330 nan 8.380 nan 0.000 0.424 232 F N 1.762 121.608 119.950 -0.174 0.000 2.069 232 F HA -0.092 4.440 4.527 0.008 0.000 0.298 232 F C 2.048 177.645 175.800 -0.339 0.000 1.113 232 F CA 1.190 59.095 58.000 -0.158 0.000 1.214 232 F CB -0.456 38.427 39.000 -0.195 0.000 0.978 232 F HN -0.067 nan 8.300 nan 0.000 0.474 233 L N 0.438 121.242 121.223 -0.698 0.000 2.042 233 L HA -0.287 4.057 4.340 0.008 0.000 0.210 233 L C 2.301 178.849 176.870 -0.536 0.000 1.076 233 L CA 1.425 55.715 54.840 -0.918 0.000 0.749 233 L CB -0.982 40.135 42.059 -1.571 0.000 0.893 233 L HN 0.219 nan 8.230 nan 0.000 0.432 234 N N 0.010 118.507 118.700 -0.339 0.000 2.166 234 N HA -0.143 4.602 4.740 0.008 0.000 0.186 234 N C 1.752 177.113 175.510 -0.250 0.000 1.019 234 N CA 1.614 54.586 53.050 -0.130 0.000 0.856 234 N CB -0.119 38.349 38.487 -0.030 0.000 0.993 234 N HN 0.368 nan 8.380 nan 0.000 0.426 235 A N -0.399 122.166 122.820 -0.426 0.000 1.956 235 A HA 0.025 4.349 4.320 0.008 0.000 0.212 235 A C 0.988 178.065 177.584 -0.844 0.000 1.188 235 A CA 0.742 52.388 52.037 -0.653 0.000 0.675 235 A CB -0.029 18.468 19.000 -0.840 0.000 0.845 235 A HN 0.319 nan 8.150 nan 0.000 0.455 236 H N -1.787 117.007 119.070 -0.460 0.000 3.230 236 H HA 0.185 4.745 4.556 0.006 0.000 0.259 236 H C 1.798 176.853 175.328 -0.456 0.000 1.195 236 H CA 0.373 56.138 56.048 -0.473 0.000 1.112 236 H CB -0.176 29.209 29.762 -0.627 0.000 1.638 236 H HN 0.437 nan 8.280 nan 0.000 0.624 237 G N 0.853 109.429 108.800 -0.373 0.000 2.448 237 G HA2 -0.193 3.772 3.960 0.008 0.000 0.219 237 G HA3 -0.193 3.772 3.960 0.008 0.000 0.219 237 G C 1.423 176.350 174.900 0.045 0.000 1.127 237 G CA 0.414 45.386 45.100 -0.213 0.000 0.766 237 G HN 0.190 nan 8.290 nan 0.000 0.552 238 Q N 0.428 120.227 119.800 -0.002 0.000 2.392 238 Q HA 0.125 4.469 4.340 0.008 0.000 0.203 238 Q C 0.486 176.511 176.000 0.042 0.000 0.917 238 Q CA 0.155 55.980 55.803 0.037 0.000 0.939 238 Q CB 0.407 29.149 28.738 0.008 0.000 1.063 238 Q HN 0.622 nan 8.270 nan 0.000 0.516 239 E N 1.311 121.537 120.200 0.044 0.000 2.366 239 E HA 0.020 4.375 4.350 0.008 0.000 0.266 239 E C -1.646 174.978 176.600 0.039 0.000 1.051 239 E CA -1.590 54.837 56.400 0.045 0.000 0.884 239 E CB 0.703 30.436 29.700 0.055 0.000 1.006 239 E HN -0.048 nan 8.360 nan 0.000 0.417 240 P HA -0.081 nan 4.420 nan 0.000 0.220 240 P C 0.105 177.382 177.300 -0.039 0.000 1.152 240 P CA 1.260 64.348 63.100 -0.020 0.000 0.812 240 P CB 0.338 32.032 31.700 -0.010 0.000 0.792 241 K N -0.867 119.534 120.400 0.002 0.000 2.469 241 K HA 0.192 4.516 4.320 0.008 0.000 0.204 241 K C 0.226 176.860 176.600 0.057 0.000 1.047 241 K CA -0.064 56.229 56.287 0.010 0.000 1.072 241 K CB 0.544 33.058 32.500 0.022 0.000 0.863 241 K HN 0.076 nan 8.250 nan 0.000 0.530 242 S N 1.308 117.071 115.700 0.105 0.000 2.568 242 S HA 0.144 4.618 4.470 0.008 0.000 0.282 242 S C -0.171 174.617 174.600 0.313 0.000 1.338 242 S CA -0.296 58.025 58.200 0.202 0.000 1.045 242 S CB 0.994 64.312 63.200 0.197 0.000 0.873 242 S HN 0.144 nan 8.310 nan 0.000 0.516 243 E N 0.431 120.741 120.200 0.183 0.000 2.314 243 E HA 0.398 4.752 4.350 0.008 0.000 0.272 243 E C -1.790 174.431 176.600 -0.632 0.000 0.884 243 E CA -0.617 55.623 56.400 -0.268 0.000 0.753 243 E CB 1.714 30.965 29.700 -0.747 0.000 1.213 243 E HN 0.611 nan 8.360 nan 0.000 0.432 244 F N 3.626 122.983 119.950 -0.989 0.000 2.308 244 F HA 0.429 4.960 4.527 0.007 0.000 0.370 244 F C -1.484 173.962 175.800 -0.589 0.000 1.100 244 F CA -0.843 56.573 58.000 -0.973 0.000 1.108 244 F CB 0.075 38.461 39.000 -1.023 0.000 1.293 244 F HN 0.294 nan 8.300 nan 0.000 0.478 245 F N 5.759 125.475 119.950 -0.392 0.000 2.425 245 F HA 0.413 4.944 4.527 0.006 0.000 0.331 245 F C 1.319 176.940 175.800 -0.298 0.000 1.085 245 F CA -0.839 57.019 58.000 -0.237 0.000 1.028 245 F CB 1.108 40.065 39.000 -0.072 0.000 1.177 245 F HN 0.327 nan 8.300 nan 0.000 0.487 246 I N 2.404 122.978 120.570 0.006 0.000 2.127 246 I HA -0.204 3.970 4.170 0.008 0.000 0.241 246 I C -0.712 175.322 176.117 -0.139 0.000 1.075 246 I CA 1.391 62.599 61.300 -0.153 0.000 1.334 246 I CB -1.226 36.652 38.000 -0.202 0.000 1.040 246 I HN 0.467 nan 8.210 nan 0.000 0.405 247 P HA -0.226 nan 4.420 nan 0.000 0.216 247 P C 1.723 179.066 177.300 0.072 0.000 1.150 247 P CA 1.530 64.684 63.100 0.090 0.000 0.843 247 P CB -0.172 31.618 31.700 0.151 0.000 0.787 248 F N 0.372 120.316 119.950 -0.009 0.000 2.102 248 F HA -0.204 4.329 4.527 0.010 0.000 0.298 248 F C 1.969 177.748 175.800 -0.035 0.000 1.105 248 F CA 1.481 59.484 58.000 0.007 0.000 1.239 248 F CB -0.894 38.136 39.000 0.050 0.000 0.991 248 F HN -0.304 nan 8.300 nan 0.000 0.474 249 V N -0.111 119.759 119.914 -0.074 0.000 2.295 249 V HA -0.295 3.830 4.120 0.008 0.000 0.246 249 V C 2.421 178.426 176.094 -0.148 0.000 1.049 249 V CA 1.718 63.920 62.300 -0.164 0.000 1.024 249 V CB -0.795 30.905 31.823 -0.205 0.000 0.648 249 V HN 0.314 nan 8.190 nan 0.000 0.447 250 V N 0.574 120.420 119.914 -0.115 0.000 2.332 250 V HA -0.308 3.817 4.120 0.008 0.000 0.248 250 V C 2.323 178.390 176.094 -0.045 0.000 1.055 250 V CA 2.554 64.820 62.300 -0.056 0.000 1.038 250 V CB -1.018 30.688 31.823 -0.194 0.000 0.651 250 V HN 0.672 nan 8.190 nan 0.000 0.450 251 N N 0.141 118.788 118.700 -0.088 0.000 2.104 251 N HA -0.228 4.516 4.740 0.008 0.000 0.190 251 N C 1.804 177.224 175.510 -0.150 0.000 1.024 251 N CA 1.790 54.786 53.050 -0.091 0.000 0.853 251 N CB -0.283 38.150 38.487 -0.091 0.000 1.008 251 N HN 0.564 nan 8.380 nan 0.000 0.424 252 D N -0.204 120.034 120.400 -0.271 0.000 2.117 252 D HA -0.123 4.522 4.640 0.008 0.000 0.198 252 D C 1.937 178.149 176.300 -0.146 0.000 0.982 252 D CA 0.784 54.633 54.000 -0.251 0.000 0.828 252 D CB 0.067 40.652 40.800 -0.358 0.000 0.967 252 D HN 0.334 nan 8.370 nan 0.000 0.464 253 L N 1.323 122.472 121.223 -0.123 0.000 2.056 253 L HA -0.126 4.218 4.340 0.008 0.000 0.207 253 L C 2.750 179.563 176.870 -0.094 0.000 1.078 253 L CA 0.712 55.478 54.840 -0.123 0.000 0.749 253 L CB -0.527 41.483 42.059 -0.081 0.000 0.901 253 L HN 0.192 nan 8.230 nan 0.000 0.433 254 I N -2.403 118.138 120.570 -0.049 0.000 2.353 254 I HA -0.214 3.960 4.170 0.008 0.000 0.248 254 I C 2.518 178.609 176.117 -0.042 0.000 1.119 254 I CA 1.210 62.490 61.300 -0.034 0.000 1.417 254 I CB -0.566 37.437 38.000 0.005 0.000 1.078 254 I HN 0.177 nan 8.210 nan 0.000 0.421 255 R N 1.892 122.362 120.500 -0.049 0.000 2.096 255 R HA -0.092 4.253 4.340 0.008 0.000 0.235 255 R C 2.614 178.888 176.300 -0.043 0.000 1.127 255 R CA 1.810 57.885 56.100 -0.042 0.000 0.968 255 R CB -0.369 29.904 30.300 -0.045 0.000 0.861 255 R HN 0.640 nan 8.270 nan 0.000 0.440 256 S N -0.982 114.683 115.700 -0.059 0.000 2.522 256 S HA 0.068 4.543 4.470 0.008 0.000 0.227 256 S C 1.522 176.088 174.600 -0.057 0.000 0.986 256 S CA 0.589 58.756 58.200 -0.055 0.000 0.929 256 S CB 0.521 63.680 63.200 -0.068 0.000 0.769 256 S HN 0.517 nan 8.310 nan 0.000 0.529 257 G N 1.681 110.442 108.800 -0.066 0.000 2.176 257 G HA2 -0.291 3.673 3.960 0.008 0.000 0.253 257 G HA3 -0.291 3.673 3.960 0.008 0.000 0.253 257 G C 0.944 175.788 174.900 -0.094 0.000 0.979 257 G CA 0.299 45.359 45.100 -0.065 0.000 0.641 257 G HN 0.517 nan 8.290 nan 0.000 0.530 258 R N 0.279 120.695 120.500 -0.140 0.000 2.189 258 R HA 0.419 4.764 4.340 0.008 0.000 0.218 258 R C 1.270 177.420 176.300 -0.249 0.000 1.074 258 R CA 1.242 57.216 56.100 -0.210 0.000 0.991 258 R CB 0.081 30.166 30.300 -0.358 0.000 0.883 258 R HN 0.743 nan 8.270 nan 0.000 0.457 259 A N 0.485 123.178 122.820 -0.212 0.000 2.498 259 A HA 0.549 4.873 4.320 0.008 0.000 0.298 259 A C -0.715 176.778 177.584 -0.151 0.000 1.075 259 A CA -0.670 51.219 52.037 -0.247 0.000 0.714 259 A CB 1.730 20.610 19.000 -0.201 0.000 1.299 259 A HN 0.122 nan 8.150 nan 0.000 0.407 260 S N -0.113 115.481 115.700 -0.178 0.000 2.536 260 S HA 0.782 5.257 4.470 0.008 0.000 0.298 260 S C -1.032 173.546 174.600 -0.037 0.000 1.083 260 S CA -0.661 57.492 58.200 -0.079 0.000 0.995 260 S CB 1.580 64.737 63.200 -0.072 0.000 1.058 260 S HN 1.094 nan 8.310 nan 0.000 0.488 261 V N 2.194 122.130 119.914 0.036 0.000 2.409 261 V HA 0.438 4.563 4.120 0.008 0.000 0.290 261 V C -0.116 176.007 176.094 0.049 0.000 1.017 261 V CA -0.601 61.757 62.300 0.095 0.000 0.841 261 V CB 1.273 33.209 31.823 0.189 0.000 1.003 261 V HN 1.036 nan 8.190 nan 0.000 0.426 262 E N 3.860 124.074 120.200 0.024 0.000 2.289 262 E HA 0.423 4.778 4.350 0.008 0.000 0.278 262 E C -1.022 175.570 176.600 -0.014 0.000 1.032 262 E CA -0.441 55.964 56.400 0.008 0.000 0.854 262 E CB 1.592 31.285 29.700 -0.012 0.000 1.046 262 E HN 0.490 nan 8.360 nan 0.000 0.409 263 V N 6.693 126.605 119.914 -0.003 0.000 2.385 263 V HA 0.174 4.299 4.120 0.008 0.000 0.269 263 V C 0.114 176.182 176.094 -0.042 0.000 1.043 263 V CA -0.455 61.814 62.300 -0.051 0.000 0.906 263 V CB 0.678 32.468 31.823 -0.056 0.000 0.995 263 V HN 0.607 nan 8.190 nan 0.000 0.467 264 L N 4.307 125.464 121.223 -0.109 0.000 2.257 264 L HA 0.422 4.766 4.340 0.008 0.000 0.290 264 L C 0.213 176.995 176.870 -0.146 0.000 1.044 264 L CA -0.390 54.383 54.840 -0.110 0.000 0.810 264 L CB 0.903 42.879 42.059 -0.138 0.000 1.193 264 L HN 0.503 nan 8.230 nan 0.000 0.425 265 D N 2.522 122.868 120.400 -0.090 0.000 2.517 265 D HA 0.021 4.666 4.640 0.008 0.000 0.220 265 D C 0.389 176.607 176.300 -0.137 0.000 1.158 265 D CA 0.006 53.938 54.000 -0.113 0.000 0.992 265 D CB 0.459 41.240 40.800 -0.031 0.000 1.058 265 D HN 0.406 nan 8.370 nan 0.000 0.516 266 T N 0.758 115.175 114.554 -0.230 0.000 2.900 266 T HA 0.055 4.409 4.350 0.008 0.000 0.307 266 T C 1.678 176.310 174.700 -0.114 0.000 1.065 266 T CA 0.180 62.170 62.100 -0.184 0.000 1.105 266 T CB 0.742 69.453 68.868 -0.263 0.000 0.979 266 T HN 0.426 nan 8.240 nan 0.000 0.544 267 T N 1.383 115.916 114.554 -0.036 0.000 3.100 267 T HA 0.407 4.762 4.350 0.008 0.000 0.253 267 T C 0.923 175.670 174.700 0.077 0.000 1.118 267 T CA 0.128 62.240 62.100 0.019 0.000 1.058 267 T CB -0.164 68.724 68.868 0.033 0.000 0.953 267 T HN 0.775 nan 8.240 nan 0.000 0.515 268 A N 2.057 124.929 122.820 0.087 0.000 2.425 268 A HA 0.536 4.861 4.320 0.008 0.000 0.242 268 A C 0.403 178.185 177.584 0.329 0.000 1.077 268 A CA -0.471 51.692 52.037 0.210 0.000 0.781 268 A CB 0.293 19.431 19.000 0.230 0.000 1.020 268 A HN 0.359 nan 8.150 nan 0.000 0.494 269 R N 0.137 120.871 120.500 0.389 0.000 2.494 269 R HA 0.188 4.532 4.340 0.008 0.000 0.305 269 R C -1.025 175.518 176.300 0.406 0.000 0.959 269 R CA -0.294 56.067 56.100 0.435 0.000 0.864 269 R CB 1.437 31.947 30.300 0.349 0.000 1.159 269 R HN 0.874 nan 8.270 nan 0.000 0.446 270 W N 5.560 126.898 121.300 0.063 0.000 2.190 270 W HA 0.295 4.960 4.660 0.007 0.000 0.330 270 W C -0.873 175.632 176.519 -0.023 0.000 1.299 270 W CA 0.074 57.258 57.345 -0.267 0.000 1.215 270 W CB 0.387 29.437 29.460 -0.684 0.000 1.147 270 W HN 0.529 nan 8.180 nan 0.000 0.563 271 F N 3.269 122.539 119.950 -1.134 0.000 2.662 271 F HA 0.956 5.487 4.527 0.007 0.000 0.312 271 F C -0.127 174.541 175.800 -1.887 0.000 1.113 271 F CA -1.240 55.722 58.000 -1.729 0.000 0.951 271 F CB 1.143 39.666 39.000 -0.797 0.000 1.344 271 F HN 0.750 nan 8.300 nan 0.000 0.462 272 G N -0.259 107.827 108.800 -1.190 0.000 2.489 272 G HA2 0.494 4.459 3.960 0.008 0.000 0.291 272 G HA3 0.494 4.459 3.960 0.008 0.000 0.291 272 G C -2.528 172.276 174.900 -0.160 0.000 1.487 272 G CA -0.836 43.958 45.100 -0.509 0.000 0.795 272 G HN 0.752 nan 8.290 nan 0.000 0.513 273 V N 1.812 121.709 119.914 -0.028 0.000 2.304 273 V HA 0.323 4.447 4.120 0.008 0.000 0.269 273 V C 1.066 177.183 176.094 0.038 0.000 1.036 273 V CA 0.216 62.523 62.300 0.011 0.000 0.840 273 V CB 0.365 32.186 31.823 -0.004 0.000 1.036 273 V HN 0.879 nan 8.190 nan 0.000 0.466 274 T N 3.261 117.855 114.554 0.066 0.000 2.901 274 T HA 0.113 4.468 4.350 0.008 0.000 0.252 274 T C 0.211 174.735 174.700 -0.294 0.000 1.035 274 T CA 1.304 63.351 62.100 -0.087 0.000 1.142 274 T CB 0.009 68.849 68.868 -0.046 0.000 0.869 274 T HN 0.468 nan 8.240 nan 0.000 0.442 275 Y N 0.712 121.039 120.300 0.046 0.000 2.509 275 Y HA 0.381 4.935 4.550 0.007 0.000 0.341 275 Y C 1.698 177.608 175.900 0.015 0.000 1.038 275 Y CA -1.055 57.062 58.100 0.028 0.000 1.089 275 Y CB 1.492 39.967 38.460 0.024 0.000 1.241 275 Y HN 0.018 nan 8.280 nan 0.000 0.468 276 S N -0.671 115.127 115.700 0.164 0.000 2.387 276 S HA -0.228 4.247 4.470 0.008 0.000 0.230 276 S C 1.184 175.825 174.600 0.069 0.000 1.035 276 S CA 1.970 60.220 58.200 0.084 0.000 1.014 276 S CB -0.225 63.014 63.200 0.064 0.000 0.836 276 S HN 0.770 nan 8.310 nan 0.000 0.466 277 D N 1.930 122.381 120.400 0.085 0.000 2.263 277 D HA -0.051 4.593 4.640 0.008 0.000 0.208 277 D C 1.173 177.493 176.300 0.033 0.000 0.971 277 D CA 0.955 54.980 54.000 0.042 0.000 0.867 277 D CB -0.455 40.357 40.800 0.020 0.000 0.929 277 D HN 0.465 nan 8.370 nan 0.000 0.492 278 D N -0.138 120.304 120.400 0.069 0.000 2.269 278 D HA -0.081 4.564 4.640 0.008 0.000 0.208 278 D C 1.965 178.252 176.300 -0.021 0.000 0.963 278 D CA 0.195 54.218 54.000 0.038 0.000 0.864 278 D CB -0.033 40.820 40.800 0.087 0.000 0.936 278 D HN 0.240 nan 8.370 nan 0.000 0.505 279 R N 0.601 121.092 120.500 -0.016 0.000 2.073 279 R HA -0.105 4.240 4.340 0.008 0.000 0.234 279 R C -0.767 175.484 176.300 -0.081 0.000 1.134 279 R CA 1.173 57.245 56.100 -0.046 0.000 0.952 279 R CB -0.721 29.564 30.300 -0.025 0.000 0.850 279 R HN 0.127 nan 8.270 nan 0.000 0.433 280 P HA -0.084 nan 4.420 nan 0.000 0.218 280 P C 0.928 178.150 177.300 -0.131 0.000 1.148 280 P CA 1.751 64.799 63.100 -0.087 0.000 0.822 280 P CB -0.267 31.395 31.700 -0.064 0.000 0.784 281 G N -0.568 108.147 108.800 -0.141 0.000 2.408 281 G HA2 -0.184 3.781 3.960 0.008 0.000 0.217 281 G HA3 -0.184 3.781 3.960 0.008 0.000 0.217 281 G C 1.563 176.268 174.900 -0.326 0.000 1.150 281 G CA 0.503 45.485 45.100 -0.198 0.000 0.776 281 G HN 0.158 nan 8.290 nan 0.000 0.542 282 V N 0.574 120.297 119.914 -0.318 0.000 2.323 282 V HA -0.144 3.981 4.120 0.008 0.000 0.244 282 V C 2.996 178.846 176.094 -0.406 0.000 1.041 282 V CA 1.276 63.306 62.300 -0.450 0.000 1.025 282 V CB -0.379 31.295 31.823 -0.248 0.000 0.656 282 V HN 0.228 nan 8.190 nan 0.000 0.451 283 V N 0.654 120.418 119.914 -0.250 0.000 2.282 283 V HA -0.341 3.783 4.120 0.008 0.000 0.249 283 V C 2.735 178.691 176.094 -0.230 0.000 1.057 283 V CA 2.364 64.544 62.300 -0.200 0.000 1.032 283 V CB -1.214 30.533 31.823 -0.127 0.000 0.645 283 V HN 0.576 nan 8.190 nan 0.000 0.447 284 A N -0.525 122.152 122.820 -0.238 0.000 1.930 284 A HA -0.218 4.106 4.320 0.008 0.000 0.217 284 A C 2.283 179.695 177.584 -0.288 0.000 1.175 284 A CA 1.899 53.805 52.037 -0.218 0.000 0.627 284 A CB -0.398 18.492 19.000 -0.184 0.000 0.815 284 A HN 0.578 nan 8.150 nan 0.000 0.443 285 K N -0.329 119.794 120.400 -0.461 0.000 2.057 285 K HA 0.019 4.343 4.320 0.008 0.000 0.206 285 K C 1.804 178.113 176.600 -0.484 0.000 1.050 285 K CA 1.241 57.176 56.287 -0.587 0.000 0.935 285 K CB -0.359 31.452 32.500 -1.148 0.000 0.715 285 K HN 0.442 nan 8.250 nan 0.000 0.439 286 L N 0.689 121.608 121.223 -0.507 0.000 2.083 286 L HA -0.143 4.202 4.340 0.008 0.000 0.209 286 L C 2.744 179.505 176.870 -0.183 0.000 1.083 286 L CA 1.009 55.615 54.840 -0.389 0.000 0.752 286 L CB -0.360 41.427 42.059 -0.454 0.000 0.899 286 L HN 0.186 nan 8.230 nan 0.000 0.433 287 R N 0.450 120.853 120.500 -0.161 0.000 2.081 287 R HA -0.215 4.129 4.340 0.008 0.000 0.235 287 R C 2.187 178.454 176.300 -0.055 0.000 1.131 287 R CA 1.848 57.899 56.100 -0.082 0.000 0.960 287 R CB -0.136 30.113 30.300 -0.085 0.000 0.856 287 R HN 0.430 nan 8.270 nan 0.000 0.436 288 E N 0.440 120.587 120.200 -0.088 0.000 2.051 288 E HA -0.196 4.159 4.350 0.008 0.000 0.192 288 E C 2.132 178.730 176.600 -0.003 0.000 0.991 288 E CA 1.202 57.568 56.400 -0.056 0.000 0.799 288 E CB -0.099 29.547 29.700 -0.090 0.000 0.748 288 E HN 0.345 nan 8.360 nan 0.000 0.449 289 L N 0.401 121.635 121.223 0.018 0.000 2.141 289 L HA -0.140 4.204 4.340 0.008 0.000 0.209 289 L C 2.606 179.581 176.870 0.174 0.000 1.094 289 L CA 1.421 56.340 54.840 0.131 0.000 0.763 289 L CB -0.378 41.837 42.059 0.261 0.000 0.908 289 L HN 0.213 nan 8.230 nan 0.000 0.437 290 T N -0.892 113.754 114.554 0.153 0.000 2.812 290 T HA -0.156 4.198 4.350 0.008 0.000 0.264 290 T C 1.706 176.453 174.700 0.079 0.000 1.042 290 T CA 1.144 63.335 62.100 0.152 0.000 1.140 290 T CB -0.114 68.826 68.868 0.119 0.000 0.870 290 T HN 0.366 nan 8.240 nan 0.000 0.445 291 E N 1.145 121.372 120.200 0.044 0.000 2.204 291 E HA -0.019 4.335 4.350 0.008 0.000 0.195 291 E C 2.138 178.754 176.600 0.026 0.000 0.990 291 E CA 0.842 57.257 56.400 0.025 0.000 0.821 291 E CB -0.114 29.590 29.700 0.007 0.000 0.750 291 E HN 0.446 nan 8.360 nan 0.000 0.477 292 A N 0.048 122.889 122.820 0.035 0.000 2.238 292 A HA 0.251 4.576 4.320 0.008 0.000 0.208 292 A C 1.716 179.317 177.584 0.028 0.000 1.177 292 A CA 0.772 52.827 52.037 0.030 0.000 0.804 292 A CB -0.241 18.780 19.000 0.034 0.000 0.823 292 A HN 0.326 nan 8.150 nan 0.000 0.482 293 G N -0.460 108.361 108.800 0.036 0.000 2.157 293 G HA2 -0.322 3.643 3.960 0.008 0.000 0.248 293 G HA3 -0.322 3.643 3.960 0.008 0.000 0.248 293 G C 0.688 175.586 174.900 -0.004 0.000 0.979 293 G CA 0.949 46.063 45.100 0.023 0.000 0.650 293 G HN 0.585 nan 8.290 nan 0.000 0.529 294 E N -0.692 119.496 120.200 -0.020 0.000 2.208 294 E HA 0.178 4.532 4.350 0.008 0.000 0.193 294 E C 0.433 176.760 176.600 -0.455 0.000 0.988 294 E CA 0.967 57.249 56.400 -0.196 0.000 0.828 294 E CB -0.039 29.565 29.700 -0.160 0.000 0.763 294 E HN 0.666 nan 8.360 nan 0.000 0.478 295 Y N -0.725 119.624 120.300 0.082 0.000 2.553 295 Y HA 0.412 4.966 4.550 0.008 0.000 0.347 295 Y C -2.223 173.641 175.900 -0.061 0.000 1.019 295 Y CA -2.873 55.215 58.100 -0.020 0.000 1.032 295 Y CB 1.699 40.182 38.460 0.039 0.000 1.284 295 Y HN -0.118 nan 8.280 nan 0.000 0.466 296 P HA 0.093 nan 4.420 nan 0.000 0.274 296 P C 0.264 177.548 177.300 -0.027 0.000 1.237 296 P CA -0.084 63.003 63.100 -0.022 0.000 0.793 296 P CB 1.282 32.941 31.700 -0.069 0.000 0.977 297 T N 0.064 114.611 114.554 -0.011 0.000 2.720 297 T HA -0.112 4.243 4.350 0.008 0.000 0.268 297 T C 0.707 175.379 174.700 -0.046 0.000 1.037 297 T CA 1.536 63.632 62.100 -0.007 0.000 1.144 297 T CB -0.219 68.648 68.868 -0.001 0.000 0.864 297 T HN 0.424 nan 8.240 nan 0.000 0.444 298 K N 0.730 121.083 120.400 -0.078 0.000 2.358 298 K HA 0.413 4.737 4.320 0.008 0.000 0.260 298 K C -0.168 176.306 176.600 -0.211 0.000 0.956 298 K CA -0.494 55.728 56.287 -0.108 0.000 0.834 298 K CB 1.945 34.412 32.500 -0.056 0.000 1.102 298 K HN -0.075 nan 8.250 nan 0.000 0.431 299 L N 2.373 123.396 121.223 -0.334 0.000 2.130 299 L HA 0.195 4.540 4.340 0.008 0.000 0.200 299 L C 0.183 176.636 176.870 -0.694 0.000 1.075 299 L CA 1.510 55.970 54.840 -0.634 0.000 0.768 299 L CB -0.067 41.486 42.059 -0.844 0.000 0.933 299 L HN 0.494 nan 8.230 nan 0.000 0.451 300 F N 0.000 119.945 119.950 -0.009 0.000 2.286 300 F HA 0.000 4.532 4.527 0.008 0.000 0.279 300 F CA 0.000 58.020 58.000 0.033 0.000 1.383 300 F CB 0.000 39.041 39.000 0.069 0.000 1.145 300 F HN 0.000 nan 8.300 nan 0.000 0.574