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 2nsm_1_A DATA FIRST_RESID -1 DATA SEQUENCE KXLAFRHHRY DDLVRTLYKV QNEcPGITRV YSIGRSVEGR HLYVLEFSDH DATA SEQUENCE PGIHEPLEPE VKYVGNMHGN EALGRELMLQ LSEFLcEEFR NRNQRIVQLI DATA SEQUENCE QDTRIHILPS MNPDGYEVAA AQGPNKPGYL VGRNNANGVD LNRNFPDLNT DATA SEQUENCE YIYYNEKYGG PNHHLPLPDN WKSQVEPETR AVIRWMHSFN FVLSANLHGG DATA SEQUENCE AVVANYPYDK SFEXXXXXXX XXASTPTPDD KLFQKLAKVY SYAHGWMFQG DATA SEQUENCE WNcGDYFPDG ITNGASWYSL SKGMQDFNYL HTNCFEITLE LScDKFPPEE DATA SEQUENCE ELQREWLGNK EALIQFLEQV HQGIKGMVLD QNYNNLANAV ISVSGINHDV DATA SEQUENCE TSGDHGDYFR LLLPGIYTVS ATAPGYDPET VTVTVGPAEP TLVNFHLKRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 K HA 0.000 nan 4.320 nan 0.000 0.191 -1 K C 0.000 176.533 176.600 -0.111 0.000 0.988 -1 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 -1 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 2 A N 3.337 126.046 122.820 -0.185 0.000 2.366 2 A HA 0.587 4.908 4.320 0.001 0.000 0.249 2 A C -0.417 176.992 177.584 -0.291 0.000 1.084 2 A CA 0.025 51.953 52.037 -0.183 0.000 0.794 2 A CB -0.055 18.916 19.000 -0.050 0.000 1.034 2 A HN 0.592 nan 8.150 nan 0.000 0.491 3 F N 1.647 121.600 119.950 0.005 0.000 2.573 3 F HA 0.315 4.843 4.527 0.001 0.000 0.349 3 F C 1.231 176.985 175.800 -0.077 0.000 1.213 3 F CA 0.136 58.127 58.000 -0.014 0.000 1.300 3 F CB -0.006 38.996 39.000 0.003 0.000 1.661 3 F HN 0.652 nan 8.300 nan 0.000 0.616 4 R N -0.793 119.674 120.500 -0.056 0.000 2.855 4 R HA 0.496 4.837 4.340 0.001 0.000 0.266 4 R C -1.015 175.092 176.300 -0.321 0.000 1.034 4 R CA -1.031 54.949 56.100 -0.202 0.000 0.944 4 R CB 1.145 31.332 30.300 -0.188 0.000 1.219 4 R HN 0.118 nan 8.270 nan 0.000 0.474 5 H N 1.174 120.216 119.070 -0.046 0.000 2.722 5 H HA 0.179 4.736 4.556 0.001 0.000 0.328 5 H C -0.561 174.705 175.328 -0.102 0.000 1.067 5 H CA 0.105 56.186 56.048 0.055 0.000 1.447 5 H CB 0.703 30.625 29.762 0.268 0.000 1.469 5 H HN 0.481 nan 8.280 nan 0.000 0.544 6 H N 2.367 121.552 119.070 0.192 0.000 2.541 6 H HA 0.305 4.862 4.556 0.001 0.000 0.316 6 H C 0.615 176.023 175.328 0.134 0.000 1.043 6 H CA -0.578 55.532 56.048 0.103 0.000 1.232 6 H CB 1.037 30.787 29.762 -0.020 0.000 1.406 6 H HN 0.439 nan 8.280 nan 0.000 0.469 7 R N 1.279 121.966 120.500 0.313 0.000 2.574 7 R HA 0.026 4.367 4.340 0.001 0.000 0.266 7 R C 0.793 177.257 176.300 0.274 0.000 1.157 7 R CA -0.577 55.766 56.100 0.405 0.000 1.187 7 R CB 0.511 31.024 30.300 0.355 0.000 1.179 7 R HN 0.622 nan 8.270 nan 0.000 0.600 8 Y N 1.732 122.145 120.300 0.189 0.000 1.997 8 Y HA -0.398 4.153 4.550 0.001 0.000 0.265 8 Y C 1.662 177.632 175.900 0.117 0.000 1.193 8 Y CA 2.475 60.656 58.100 0.135 0.000 1.106 8 Y CB -0.344 38.205 38.460 0.148 0.000 0.940 8 Y HN 0.589 nan 8.280 nan 0.000 0.494 9 D N -0.066 120.366 120.400 0.054 0.000 2.123 9 D HA -0.186 4.455 4.640 0.001 0.000 0.196 9 D C 1.888 178.147 176.300 -0.068 0.000 0.992 9 D CA 1.748 55.712 54.000 -0.060 0.000 0.833 9 D CB -0.463 40.375 40.800 0.064 0.000 0.954 9 D HN 0.499 nan 8.370 nan 0.000 0.455 10 D N 0.135 120.548 120.400 0.022 0.000 2.144 10 D HA -0.087 4.554 4.640 0.001 0.000 0.200 10 D C 2.286 178.577 176.300 -0.014 0.000 0.978 10 D CA 0.138 54.169 54.000 0.052 0.000 0.833 10 D CB -0.125 40.774 40.800 0.165 0.000 0.961 10 D HN 0.212 nan 8.370 nan 0.000 0.470 11 L N 0.728 121.920 121.223 -0.051 0.000 2.017 11 L HA -0.180 4.161 4.340 0.001 0.000 0.208 11 L C 2.322 179.061 176.870 -0.217 0.000 1.073 11 L CA 1.079 55.834 54.840 -0.141 0.000 0.745 11 L CB -0.140 41.850 42.059 -0.114 0.000 0.894 11 L HN -0.156 nan 8.230 nan 0.000 0.432 12 V N 0.174 119.914 119.914 -0.291 0.000 2.295 12 V HA -0.290 3.831 4.120 0.001 0.000 0.246 12 V C 2.712 178.709 176.094 -0.161 0.000 1.049 12 V CA 2.137 64.230 62.300 -0.345 0.000 1.024 12 V CB -0.796 30.785 31.823 -0.404 0.000 0.648 12 V HN 0.459 nan 8.190 nan 0.000 0.447 13 R N -0.319 120.113 120.500 -0.112 0.000 2.081 13 R HA -0.151 4.190 4.340 0.001 0.000 0.235 13 R C 2.439 178.703 176.300 -0.060 0.000 1.131 13 R CA 1.958 58.028 56.100 -0.049 0.000 0.960 13 R CB -0.733 29.542 30.300 -0.042 0.000 0.856 13 R HN 0.523 nan 8.270 nan 0.000 0.436 14 T N 1.768 116.252 114.554 -0.116 0.000 2.684 14 T HA -0.111 4.240 4.350 0.001 0.000 0.267 14 T C 1.903 176.500 174.700 -0.172 0.000 1.036 14 T CA 1.114 63.121 62.100 -0.156 0.000 1.148 14 T CB -0.170 68.547 68.868 -0.252 0.000 0.863 14 T HN 0.143 nan 8.240 nan 0.000 0.436 15 L N -0.676 120.405 121.223 -0.236 0.000 2.046 15 L HA -0.115 4.226 4.340 0.001 0.000 0.208 15 L C 2.376 179.027 176.870 -0.366 0.000 1.077 15 L CA 1.656 56.300 54.840 -0.327 0.000 0.747 15 L CB -0.623 41.153 42.059 -0.471 0.000 0.896 15 L HN 0.323 nan 8.230 nan 0.000 0.432 16 Y N -0.077 120.084 120.300 -0.232 0.000 2.373 16 Y HA -0.191 4.360 4.550 0.002 0.000 0.293 16 Y C 2.684 178.501 175.900 -0.137 0.000 1.129 16 Y CA 1.144 59.132 58.100 -0.187 0.000 1.226 16 Y CB -0.089 38.256 38.460 -0.192 0.000 1.000 16 Y HN 0.106 nan 8.280 nan 0.000 0.549 17 K N 0.093 120.493 120.400 -0.001 0.000 2.025 17 K HA -0.142 4.179 4.320 0.001 0.000 0.207 17 K C 1.881 178.454 176.600 -0.044 0.000 1.049 17 K CA 1.528 57.803 56.287 -0.021 0.000 0.933 17 K CB -0.300 32.177 32.500 -0.039 0.000 0.714 17 K HN 0.114 nan 8.250 nan 0.000 0.438 18 V N 1.784 121.651 119.914 -0.078 0.000 2.343 18 V HA -0.243 3.878 4.120 0.001 0.000 0.247 18 V C 2.646 178.678 176.094 -0.103 0.000 1.051 18 V CA 1.833 64.092 62.300 -0.069 0.000 1.036 18 V CB -0.532 31.255 31.823 -0.060 0.000 0.654 18 V HN 0.500 nan 8.190 nan 0.000 0.451 19 Q N 0.644 120.351 119.800 -0.155 0.000 2.096 19 Q HA -0.255 4.086 4.340 0.001 0.000 0.204 19 Q C 2.108 178.058 176.000 -0.084 0.000 0.982 19 Q CA 2.314 58.015 55.803 -0.169 0.000 0.850 19 Q CB -0.535 28.089 28.738 -0.190 0.000 0.901 19 Q HN 0.722 nan 8.270 nan 0.000 0.422 20 N N 0.304 118.982 118.700 -0.036 0.000 2.244 20 N HA -0.140 4.600 4.740 0.001 0.000 0.183 20 N C 1.347 176.846 175.510 -0.017 0.000 1.016 20 N CA 1.499 54.541 53.050 -0.013 0.000 0.866 20 N CB 0.113 38.602 38.487 0.003 0.000 0.980 20 N HN 0.308 nan 8.380 nan 0.000 0.430 21 E N -1.333 118.854 120.200 -0.021 0.000 2.158 21 E HA 0.059 4.410 4.350 0.001 0.000 0.191 21 E C -0.026 176.572 176.600 -0.002 0.000 0.982 21 E CA 0.558 56.955 56.400 -0.005 0.000 0.823 21 E CB 0.231 29.933 29.700 0.004 0.000 0.766 21 E HN 0.263 nan 8.360 nan 0.000 0.468 22 c N 1.492 120.071 118.600 -0.035 0.000 3.276 22 c HA 0.255 4.826 4.570 0.001 0.000 0.226 22 c C -1.774 172.244 174.090 -0.120 0.000 1.502 22 c CA -1.280 55.012 56.329 -0.061 0.000 1.488 22 c CB -0.066 42.406 42.510 -0.065 0.000 2.014 22 c HN 0.248 nan 8.230 nan 0.000 0.492 23 P HA -0.102 nan 4.420 nan 0.000 0.216 23 P C 1.660 178.905 177.300 -0.092 0.000 1.150 23 P CA 1.658 64.713 63.100 -0.075 0.000 0.843 23 P CB 0.152 31.831 31.700 -0.034 0.000 0.787 24 G N -0.448 108.298 108.800 -0.091 0.000 2.650 24 G HA2 -0.082 3.879 3.960 0.001 0.000 0.214 24 G HA3 -0.082 3.879 3.960 0.001 0.000 0.214 24 G C 1.137 175.931 174.900 -0.176 0.000 1.136 24 G CA 0.349 45.390 45.100 -0.099 0.000 0.789 24 G HN 0.445 nan 8.290 nan 0.000 0.536 25 I N -1.573 118.841 120.570 -0.260 0.000 4.102 25 I HA 0.373 4.544 4.170 0.001 0.000 0.325 25 I C 0.062 175.979 176.117 -0.334 0.000 1.471 25 I CA -0.326 60.777 61.300 -0.328 0.000 1.133 25 I CB 0.751 38.407 38.000 -0.573 0.000 1.184 25 I HN -0.031 nan 8.210 nan 0.000 0.451 26 T N -0.761 113.592 114.554 -0.335 0.000 2.901 26 T HA 0.669 5.020 4.350 0.001 0.000 0.293 26 T C -0.663 173.882 174.700 -0.259 0.000 1.084 26 T CA -0.793 61.037 62.100 -0.449 0.000 1.008 26 T CB 2.806 71.302 68.868 -0.620 0.000 1.170 26 T HN 0.371 nan 8.240 nan 0.000 0.509 27 R N 1.125 121.488 120.500 -0.228 0.000 2.523 27 R HA 0.573 4.914 4.340 0.001 0.000 0.278 27 R C -2.088 174.201 176.300 -0.020 0.000 1.150 27 R CA -0.611 55.447 56.100 -0.069 0.000 0.987 27 R CB 1.900 32.211 30.300 0.018 0.000 1.232 27 R HN 0.630 nan 8.270 nan 0.000 0.424 28 V N 5.736 125.607 119.914 -0.072 0.000 2.439 28 V HA 0.520 4.641 4.120 0.001 0.000 0.282 28 V C -0.859 175.326 176.094 0.152 0.000 1.039 28 V CA -0.305 61.905 62.300 -0.150 0.000 0.913 28 V CB 0.968 32.396 31.823 -0.658 0.000 0.983 28 V HN 0.733 nan 8.190 nan 0.000 0.460 29 Y N 1.825 122.162 120.300 0.061 0.000 2.609 29 Y HA 0.769 5.320 4.550 0.001 0.000 0.336 29 Y C -0.521 175.436 175.900 0.094 0.000 1.129 29 Y CA -1.210 56.962 58.100 0.119 0.000 1.040 29 Y CB 1.677 40.218 38.460 0.134 0.000 1.310 29 Y HN 0.434 nan 8.280 nan 0.000 0.460 30 S N 1.895 117.644 115.700 0.082 0.000 2.475 30 S HA 0.516 4.987 4.470 0.001 0.000 0.298 30 S C 0.340 174.954 174.600 0.023 0.000 1.119 30 S CA -0.688 57.414 58.200 -0.164 0.000 1.085 30 S CB 0.400 63.381 63.200 -0.364 0.000 1.028 30 S HN 0.899 nan 8.310 nan 0.000 0.489 31 I N 1.898 122.411 120.570 -0.096 0.000 3.883 31 I HA 0.625 4.796 4.170 0.001 0.000 0.326 31 I C 0.772 176.912 176.117 0.037 0.000 1.283 31 I CA -0.234 61.068 61.300 0.004 0.000 1.161 31 I CB -0.351 37.516 38.000 -0.220 0.000 1.012 31 I HN 0.724 nan 8.210 nan 0.000 0.421 32 G N 1.074 109.886 108.800 0.020 0.000 2.368 32 G HA2 0.238 4.198 3.960 0.001 0.000 0.302 32 G HA3 0.238 4.198 3.960 0.001 0.000 0.302 32 G C -1.455 173.436 174.900 -0.015 0.000 1.329 32 G CA -1.133 43.985 45.100 0.030 0.000 0.935 32 G HN 0.171 nan 8.290 nan 0.000 0.590 33 R N -0.159 120.303 120.500 -0.064 0.000 2.668 33 R HA 0.721 5.062 4.340 0.001 0.000 0.279 33 R C 0.916 177.146 176.300 -0.118 0.000 0.976 33 R CA -0.144 55.861 56.100 -0.158 0.000 0.978 33 R CB 1.761 31.927 30.300 -0.224 0.000 1.133 33 R HN 0.857 nan 8.270 nan 0.000 0.484 34 S N 0.045 115.663 115.700 -0.137 0.000 2.641 34 S HA 0.056 4.527 4.470 0.001 0.000 0.261 34 S C 1.430 175.970 174.600 -0.100 0.000 1.257 34 S CA -0.846 57.292 58.200 -0.103 0.000 0.983 34 S CB 0.732 63.866 63.200 -0.111 0.000 0.990 34 S HN 0.308 nan 8.310 nan 0.000 0.572 35 V N 1.280 121.147 119.914 -0.078 0.000 2.332 35 V HA -0.167 3.954 4.120 0.001 0.000 0.248 35 V C 2.208 178.255 176.094 -0.079 0.000 1.055 35 V CA 2.232 64.491 62.300 -0.070 0.000 1.038 35 V CB -1.148 30.643 31.823 -0.054 0.000 0.651 35 V HN 0.887 nan 8.190 nan 0.000 0.450 36 E N -0.497 119.648 120.200 -0.093 0.000 2.445 36 E HA 0.287 4.638 4.350 0.001 0.000 0.189 36 E C 1.516 178.038 176.600 -0.130 0.000 1.069 36 E CA 0.558 56.899 56.400 -0.099 0.000 0.871 36 E CB 0.290 29.933 29.700 -0.094 0.000 0.991 36 E HN 0.655 nan 8.360 nan 0.000 0.481 37 G N 2.096 110.802 108.800 -0.155 0.000 2.175 37 G HA2 -0.287 3.673 3.960 0.001 0.000 0.244 37 G HA3 -0.287 3.673 3.960 0.001 0.000 0.244 37 G C 0.181 174.905 174.900 -0.292 0.000 0.982 37 G CA -0.394 44.587 45.100 -0.198 0.000 0.641 37 G HN 0.160 nan 8.290 nan 0.000 0.527 38 R N 0.700 121.009 120.500 -0.318 0.000 2.390 38 R HA 0.383 4.724 4.340 0.001 0.000 0.291 38 R C -0.011 176.141 176.300 -0.246 0.000 1.070 38 R CA -0.697 55.148 56.100 -0.425 0.000 1.014 38 R CB 0.473 30.356 30.300 -0.695 0.000 1.007 38 R HN 0.342 nan 8.270 nan 0.000 0.466 39 H N 2.643 121.720 119.070 0.013 0.000 2.764 39 H HA 0.032 4.589 4.556 0.001 0.000 0.341 39 H C -0.085 175.147 175.328 -0.161 0.000 1.072 39 H CA -0.055 55.875 56.048 -0.196 0.000 1.444 39 H CB 0.937 30.299 29.762 -0.667 0.000 1.458 39 H HN 0.123 nan 8.280 nan 0.000 0.572 40 L N 5.465 126.634 121.223 -0.089 0.000 2.358 40 L HA 0.110 4.450 4.340 0.001 0.000 0.274 40 L C -0.264 176.484 176.870 -0.203 0.000 1.136 40 L CA 0.053 54.833 54.840 -0.099 0.000 0.970 40 L CB -0.893 41.088 42.059 -0.129 0.000 1.314 40 L HN 0.460 nan 8.230 nan 0.000 0.427 41 Y N 1.393 121.654 120.300 -0.065 0.000 2.359 41 Y HA 0.379 4.930 4.550 0.002 0.000 0.330 41 Y C 0.449 176.153 175.900 -0.326 0.000 1.143 41 Y CA -0.176 57.810 58.100 -0.191 0.000 1.318 41 Y CB 0.987 39.361 38.460 -0.144 0.000 1.234 41 Y HN 0.126 nan 8.280 nan 0.000 0.522 42 V N 5.331 125.050 119.914 -0.326 0.000 2.680 42 V HA 0.336 4.456 4.120 0.001 0.000 0.309 42 V C -0.689 175.197 176.094 -0.347 0.000 1.052 42 V CA -1.120 60.905 62.300 -0.458 0.000 0.908 42 V CB 2.098 33.360 31.823 -0.936 0.000 1.001 42 V HN 0.585 nan 8.190 nan 0.000 0.431 43 L N 3.820 124.958 121.223 -0.141 0.000 2.298 43 L HA 0.589 4.930 4.340 0.001 0.000 0.284 43 L C -0.101 176.760 176.870 -0.014 0.000 1.013 43 L CA -0.226 54.539 54.840 -0.126 0.000 0.824 43 L CB 1.486 43.476 42.059 -0.115 0.000 1.221 43 L HN 0.814 nan 8.230 nan 0.000 0.418 44 E N 4.218 124.385 120.200 -0.054 0.000 2.216 44 E HA 0.366 4.716 4.350 0.001 0.000 0.279 44 E C -1.739 174.701 176.600 -0.266 0.000 0.997 44 E CA -0.578 55.766 56.400 -0.093 0.000 0.817 44 E CB 1.273 30.949 29.700 -0.040 0.000 1.096 44 E HN 0.394 nan 8.360 nan 0.000 0.393 45 F N 2.261 122.128 119.950 -0.139 0.000 2.482 45 F HA 0.467 4.995 4.527 0.001 0.000 0.331 45 F C 0.201 175.919 175.800 -0.137 0.000 1.115 45 F CA -0.272 57.652 58.000 -0.127 0.000 0.955 45 F CB 2.260 41.211 39.000 -0.082 0.000 1.136 45 F HN 0.341 nan 8.300 nan 0.000 0.452 46 S N 1.347 117.049 115.700 0.003 0.000 2.614 46 S HA 0.151 4.621 4.470 0.001 0.000 0.280 46 S C -0.317 174.216 174.600 -0.111 0.000 1.111 46 S CA -0.758 57.427 58.200 -0.025 0.000 0.847 46 S CB 0.775 63.964 63.200 -0.018 0.000 1.079 46 S HN 0.722 nan 8.310 nan 0.000 0.452 47 D N 1.436 121.761 120.400 -0.125 0.000 2.371 47 D HA -0.010 4.631 4.640 0.001 0.000 0.221 47 D C 0.091 176.086 176.300 -0.509 0.000 0.986 47 D CA 0.797 54.630 54.000 -0.279 0.000 0.899 47 D CB -0.255 40.416 40.800 -0.217 0.000 0.902 47 D HN 0.570 nan 8.370 nan 0.000 0.530 48 H N 0.675 119.732 119.070 -0.021 0.000 2.490 48 H HA 0.268 4.825 4.556 0.001 0.000 0.230 48 H C -2.422 172.898 175.328 -0.014 0.000 1.417 48 H CA -1.378 54.662 56.048 -0.013 0.000 1.449 48 H CB 1.183 30.945 29.762 -0.002 0.000 1.649 48 H HN 0.174 nan 8.280 nan 0.000 0.519 49 P HA 0.078 nan 4.420 nan 0.000 0.269 49 P C 1.080 178.412 177.300 0.053 0.000 1.209 49 P CA 0.933 64.039 63.100 0.010 0.000 0.776 49 P CB 1.227 32.894 31.700 -0.056 0.000 0.876 50 G N 1.644 110.485 108.800 0.068 0.000 2.176 50 G HA2 -0.225 3.736 3.960 0.001 0.000 0.253 50 G HA3 -0.225 3.736 3.960 0.001 0.000 0.253 50 G C -0.113 174.868 174.900 0.136 0.000 0.979 50 G CA 0.153 45.309 45.100 0.094 0.000 0.641 50 G HN 0.669 nan 8.290 nan 0.000 0.530 51 I N -0.256 120.402 120.570 0.148 0.000 2.692 51 I HA 0.577 4.748 4.170 0.001 0.000 0.293 51 I C -0.388 175.823 176.117 0.156 0.000 1.200 51 I CA -1.372 60.023 61.300 0.158 0.000 1.036 51 I CB 1.743 39.808 38.000 0.107 0.000 1.258 51 I HN 0.190 nan 8.210 nan 0.000 0.421 52 H N 5.944 125.059 119.070 0.074 0.000 2.548 52 H HA 0.390 4.947 4.556 0.001 0.000 0.331 52 H C -1.043 174.198 175.328 -0.144 0.000 1.093 52 H CA 0.178 56.192 56.048 -0.056 0.000 1.367 52 H CB 0.945 30.580 29.762 -0.211 0.000 1.455 52 H HN 0.499 nan 8.280 nan 0.000 0.519 53 E N 6.657 126.481 120.200 -0.625 0.000 2.171 53 E HA 0.226 4.577 4.350 0.001 0.000 0.271 53 E C -2.423 173.900 176.600 -0.463 0.000 0.916 53 E CA -2.440 53.740 56.400 -0.366 0.000 0.774 53 E CB 1.435 31.028 29.700 -0.178 0.000 1.128 53 E HN 0.593 nan 8.360 nan 0.000 0.403 54 P HA -0.087 nan 4.420 nan 0.000 0.264 54 P C 0.398 177.684 177.300 -0.024 0.000 1.183 54 P CA 0.605 63.687 63.100 -0.031 0.000 0.763 54 P CB 0.655 32.381 31.700 0.044 0.000 0.807 55 L N -1.522 119.727 121.223 0.042 0.000 5.081 55 L HA -0.211 4.130 4.340 0.001 0.000 0.423 55 L C 0.638 177.686 176.870 0.297 0.000 1.019 55 L CA 0.813 55.675 54.840 0.038 0.000 1.223 55 L CB -1.491 40.533 42.059 -0.058 0.000 1.940 55 L HN 0.479 nan 8.230 nan 0.000 0.675 56 E N 2.991 123.313 120.200 0.203 0.000 2.081 56 E HA 0.325 4.675 4.350 0.001 0.000 0.276 56 E C -2.158 174.415 176.600 -0.046 0.000 0.950 56 E CA -2.021 54.420 56.400 0.069 0.000 0.776 56 E CB 1.446 31.090 29.700 -0.093 0.000 1.094 56 E HN 0.026 nan 8.360 nan 0.000 0.402 57 P HA 0.067 nan 4.420 nan 0.000 0.274 57 P C -0.883 176.219 177.300 -0.331 0.000 1.231 57 P CA -0.091 62.551 63.100 -0.763 0.000 0.790 57 P CB 1.024 32.213 31.700 -0.851 0.000 0.951 58 E N 1.001 121.031 120.200 -0.282 0.000 2.175 58 E HA 0.427 4.778 4.350 0.001 0.000 0.278 58 E C -0.134 176.492 176.600 0.044 0.000 0.969 58 E CA -0.861 55.512 56.400 -0.045 0.000 0.796 58 E CB 2.100 31.720 29.700 -0.133 0.000 1.104 58 E HN 0.328 nan 8.360 nan 0.000 0.395 59 V N -0.583 119.429 119.914 0.163 0.000 3.102 59 V HA 0.785 4.906 4.120 0.001 0.000 0.312 59 V C -0.831 175.341 176.094 0.130 0.000 1.135 59 V CA -1.072 61.278 62.300 0.083 0.000 1.022 59 V CB 2.181 33.938 31.823 -0.112 0.000 1.056 59 V HN 0.784 nan 8.190 nan 0.000 0.436 60 K N 1.062 121.409 120.400 -0.090 0.000 2.532 60 K HA 0.685 5.006 4.320 0.001 0.000 0.265 60 K C -2.321 174.227 176.600 -0.087 0.000 0.948 60 K CA -0.850 55.371 56.287 -0.110 0.000 0.842 60 K CB 2.286 34.465 32.500 -0.534 0.000 1.392 60 K HN 0.609 nan 8.250 nan 0.000 0.436 61 Y N 0.349 120.733 120.300 0.140 0.000 2.409 61 Y HA 0.517 5.068 4.550 0.001 0.000 0.343 61 Y C -0.845 175.134 175.900 0.132 0.000 0.973 61 Y CA -1.068 57.102 58.100 0.118 0.000 1.064 61 Y CB 2.572 41.110 38.460 0.129 0.000 1.207 61 Y HN 0.387 nan 8.280 nan 0.000 0.452 62 V N 2.852 122.935 119.914 0.281 0.000 2.638 62 V HA 0.897 5.018 4.120 0.001 0.000 0.306 62 V C 0.007 176.175 176.094 0.123 0.000 1.052 62 V CA -0.672 61.747 62.300 0.199 0.000 0.885 62 V CB 1.743 33.683 31.823 0.195 0.000 0.999 62 V HN 0.900 nan 8.190 nan 0.000 0.424 63 G N 1.678 110.529 108.800 0.084 0.000 2.730 63 G HA2 0.506 4.467 3.960 0.001 0.000 0.289 63 G HA3 0.506 4.467 3.960 0.001 0.000 0.289 63 G C 0.031 174.952 174.900 0.034 0.000 1.341 63 G CA -0.470 44.661 45.100 0.052 0.000 0.932 63 G HN 0.859 nan 8.290 nan 0.000 0.481 64 N N -0.567 118.149 118.700 0.027 0.000 2.735 64 N HA -0.218 4.523 4.740 0.001 0.000 0.248 64 N C 1.696 177.215 175.510 0.016 0.000 1.083 64 N CA 0.719 53.787 53.050 0.029 0.000 0.703 64 N CB -0.474 38.023 38.487 0.016 0.000 1.005 64 N HN 0.708 nan 8.380 nan 0.000 0.550 65 M N -1.645 117.924 119.600 -0.051 0.000 2.394 65 M HA -0.045 4.436 4.480 0.001 0.000 0.264 65 M C -0.135 176.073 176.300 -0.153 0.000 1.073 65 M CA 1.359 56.596 55.300 -0.106 0.000 1.111 65 M CB -0.095 32.413 32.600 -0.153 0.000 1.401 65 M HN 0.196 nan 8.290 nan 0.000 0.448 66 H N 0.647 119.680 119.070 -0.063 0.000 2.581 66 H HA 0.386 4.943 4.556 0.001 0.000 0.308 66 H C 1.221 176.552 175.328 0.005 0.000 1.040 66 H CA -0.441 55.565 56.048 -0.070 0.000 1.231 66 H CB 1.582 31.235 29.762 -0.182 0.000 1.396 66 H HN 0.359 nan 8.280 nan 0.000 0.467 67 G N 2.876 111.779 108.800 0.170 0.000 2.545 67 G HA2 -0.385 3.576 3.960 0.001 0.000 0.222 67 G HA3 -0.385 3.576 3.960 0.001 0.000 0.222 67 G C 1.475 176.512 174.900 0.228 0.000 1.126 67 G CA 1.236 46.452 45.100 0.192 0.000 0.754 67 G HN 0.689 nan 8.290 nan 0.000 0.583 68 N N 0.730 119.528 118.700 0.164 0.000 2.398 68 N HA 0.009 4.750 4.740 0.001 0.000 0.188 68 N C 0.296 175.937 175.510 0.217 0.000 1.122 68 N CA 0.133 53.323 53.050 0.233 0.000 0.866 68 N CB -0.047 38.504 38.487 0.107 0.000 0.970 68 N HN 0.392 nan 8.380 nan 0.000 0.462 69 E N 0.366 120.642 120.200 0.127 0.000 2.026 69 E HA 0.366 4.717 4.350 0.001 0.000 0.253 69 E C 0.069 176.691 176.600 0.037 0.000 1.056 69 E CA -0.413 56.028 56.400 0.068 0.000 0.927 69 E CB 0.800 30.527 29.700 0.045 0.000 1.172 69 E HN 0.353 nan 8.360 nan 0.000 0.445 70 A N 2.564 125.335 122.820 -0.082 0.000 2.123 70 A HA -0.073 4.248 4.320 0.001 0.000 0.214 70 A C 1.829 179.366 177.584 -0.079 0.000 1.152 70 A CA 0.211 52.147 52.037 -0.169 0.000 0.728 70 A CB -0.056 18.503 19.000 -0.736 0.000 0.814 70 A HN 0.491 nan 8.150 nan 0.000 0.464 71 L N 0.372 121.585 121.223 -0.017 0.000 2.042 71 L HA -0.062 4.278 4.340 0.001 0.000 0.210 71 L C 2.358 179.254 176.870 0.042 0.000 1.076 71 L CA 2.277 57.148 54.840 0.051 0.000 0.749 71 L CB -1.082 41.036 42.059 0.099 0.000 0.893 71 L HN 0.306 nan 8.230 nan 0.000 0.432 72 G N -0.838 107.978 108.800 0.026 0.000 2.440 72 G HA2 -0.340 3.621 3.960 0.001 0.000 0.218 72 G HA3 -0.340 3.621 3.960 0.001 0.000 0.218 72 G C 1.793 176.684 174.900 -0.015 0.000 1.154 72 G CA 0.865 45.968 45.100 0.005 0.000 0.767 72 G HN 0.437 nan 8.290 nan 0.000 0.552 73 R N 0.276 120.757 120.500 -0.031 0.000 2.082 73 R HA -0.103 4.238 4.340 0.001 0.000 0.234 73 R C 2.413 178.669 176.300 -0.075 0.000 1.136 73 R CA 1.715 57.769 56.100 -0.077 0.000 0.935 73 R CB -0.265 29.940 30.300 -0.159 0.000 0.842 73 R HN 0.237 nan 8.270 nan 0.000 0.430 74 E N 0.835 121.015 120.200 -0.033 0.000 2.106 74 E HA -0.167 4.184 4.350 0.001 0.000 0.192 74 E C 2.172 178.744 176.600 -0.046 0.000 0.984 74 E CA 0.922 57.312 56.400 -0.018 0.000 0.806 74 E CB -0.228 29.511 29.700 0.065 0.000 0.750 74 E HN 0.443 nan 8.360 nan 0.000 0.458 75 L N 0.127 121.363 121.223 0.021 0.000 2.131 75 L HA -0.146 4.195 4.340 0.001 0.000 0.210 75 L C 2.440 179.304 176.870 -0.009 0.000 1.092 75 L CA 0.742 55.629 54.840 0.079 0.000 0.759 75 L CB -0.333 41.808 42.059 0.137 0.000 0.903 75 L HN 0.138 nan 8.230 nan 0.000 0.435 76 M N -0.762 118.813 119.600 -0.042 0.000 2.254 76 M HA -0.103 4.378 4.480 0.001 0.000 0.265 76 M C 2.249 178.504 176.300 -0.076 0.000 1.066 76 M CA 1.501 56.782 55.300 -0.031 0.000 1.123 76 M CB -0.717 31.878 32.600 -0.008 0.000 1.388 76 M HN 0.254 nan 8.290 nan 0.000 0.425 77 L N -0.562 120.565 121.223 -0.160 0.000 2.109 77 L HA -0.181 4.160 4.340 0.001 0.000 0.207 77 L C 2.634 179.315 176.870 -0.315 0.000 1.086 77 L CA 0.818 55.513 54.840 -0.242 0.000 0.760 77 L CB -0.618 41.221 42.059 -0.367 0.000 0.910 77 L HN 0.290 nan 8.230 nan 0.000 0.437 78 Q N -0.164 119.371 119.800 -0.441 0.000 2.079 78 Q HA -0.190 4.151 4.340 0.001 0.000 0.200 78 Q C 2.256 177.832 176.000 -0.707 0.000 0.974 78 Q CA 1.295 56.617 55.803 -0.803 0.000 0.840 78 Q CB -0.449 27.486 28.738 -1.339 0.000 0.898 78 Q HN 0.349 nan 8.270 nan 0.000 0.430 79 L N 0.892 121.897 121.223 -0.364 0.000 2.046 79 L HA -0.129 4.212 4.340 0.001 0.000 0.208 79 L C 2.155 179.081 176.870 0.092 0.000 1.077 79 L CA 1.704 56.595 54.840 0.085 0.000 0.747 79 L CB -0.687 41.495 42.059 0.205 0.000 0.896 79 L HN 0.004 nan 8.230 nan 0.000 0.432 80 S N -0.549 115.177 115.700 0.043 0.000 2.359 80 S HA -0.264 4.207 4.470 0.001 0.000 0.224 80 S C 1.885 176.588 174.600 0.172 0.000 1.035 80 S CA 1.596 59.903 58.200 0.178 0.000 1.018 80 S CB -0.401 62.899 63.200 0.167 0.000 0.876 80 S HN 0.635 nan 8.310 nan 0.000 0.448 81 E N 0.010 120.230 120.200 0.032 0.000 2.077 81 E HA -0.177 4.174 4.350 0.001 0.000 0.193 81 E C 1.880 178.546 176.600 0.110 0.000 0.989 81 E CA 0.906 57.323 56.400 0.028 0.000 0.800 81 E CB -0.201 29.446 29.700 -0.088 0.000 0.746 81 E HN 0.489 nan 8.360 nan 0.000 0.452 82 F N 1.445 121.386 119.950 -0.015 0.000 2.102 82 F HA -0.170 4.358 4.527 0.001 0.000 0.298 82 F C 1.949 177.799 175.800 0.083 0.000 1.105 82 F CA 1.407 59.475 58.000 0.114 0.000 1.239 82 F CB -0.268 38.932 39.000 0.333 0.000 0.991 82 F HN 0.004 nan 8.300 nan 0.000 0.474 83 L N -0.820 120.397 121.223 -0.009 0.000 2.046 83 L HA -0.278 4.063 4.340 0.001 0.000 0.208 83 L C 2.865 179.695 176.870 -0.066 0.000 1.077 83 L CA 1.447 56.150 54.840 -0.228 0.000 0.747 83 L CB -1.077 40.561 42.059 -0.702 0.000 0.896 83 L HN 0.432 nan 8.230 nan 0.000 0.432 84 c N 0.416 119.079 118.600 0.105 0.000 2.446 84 c HA -0.133 4.438 4.570 0.001 0.000 0.277 84 c C 2.612 176.772 174.090 0.117 0.000 1.275 84 c CA 0.970 57.416 56.329 0.194 0.000 1.727 84 c CB -0.577 42.053 42.510 0.199 0.000 2.010 84 c HN 0.516 nan 8.230 nan 0.000 0.486 85 E N 0.149 120.370 120.200 0.036 0.000 2.031 85 E HA -0.191 4.160 4.350 0.001 0.000 0.193 85 E C 2.246 178.814 176.600 -0.053 0.000 0.994 85 E CA 1.429 57.831 56.400 0.003 0.000 0.800 85 E CB -0.212 29.492 29.700 0.007 0.000 0.752 85 E HN 0.618 nan 8.360 nan 0.000 0.447 86 E N 0.193 120.274 120.200 -0.200 0.000 2.153 86 E HA -0.166 4.185 4.350 0.001 0.000 0.194 86 E C 1.809 178.355 176.600 -0.089 0.000 0.988 86 E CA 0.613 56.871 56.400 -0.238 0.000 0.811 86 E CB -0.243 29.150 29.700 -0.512 0.000 0.746 86 E HN 0.239 nan 8.360 nan 0.000 0.466 87 F N 1.895 121.768 119.950 -0.129 0.000 2.113 87 F HA -0.134 4.394 4.527 0.001 0.000 0.297 87 F C 2.333 178.105 175.800 -0.047 0.000 1.103 87 F CA 1.430 59.391 58.000 -0.065 0.000 1.248 87 F CB 0.092 39.083 39.000 -0.015 0.000 0.999 87 F HN -0.132 nan 8.300 nan 0.000 0.475 88 R N -0.008 120.577 120.500 0.141 0.000 2.115 88 R HA -0.125 4.216 4.340 0.001 0.000 0.230 88 R C 1.596 177.870 176.300 -0.044 0.000 1.111 88 R CA 1.276 57.411 56.100 0.058 0.000 0.976 88 R CB -0.557 29.797 30.300 0.090 0.000 0.870 88 R HN 0.286 nan 8.270 nan 0.000 0.445 89 N N 0.851 119.517 118.700 -0.057 0.000 2.512 89 N HA -0.054 4.687 4.740 0.001 0.000 0.183 89 N C -0.047 175.400 175.510 -0.105 0.000 1.073 89 N CA 0.481 53.491 53.050 -0.066 0.000 0.911 89 N CB 0.075 38.527 38.487 -0.058 0.000 0.964 89 N HN 0.141 nan 8.380 nan 0.000 0.447 90 R N -0.415 119.980 120.500 -0.176 0.000 3.654 90 R HA -0.141 4.200 4.340 0.001 0.000 0.302 90 R C -0.539 175.658 176.300 -0.172 0.000 1.166 90 R CA 0.122 56.086 56.100 -0.227 0.000 0.810 90 R CB -2.341 27.855 30.300 -0.174 0.000 1.323 90 R HN 0.196 nan 8.270 nan 0.000 0.478 91 N N 1.773 120.383 118.700 -0.150 0.000 2.406 91 N HA -0.026 4.715 4.740 0.001 0.000 0.265 91 N C 1.021 176.465 175.510 -0.111 0.000 1.203 91 N CA 0.440 53.426 53.050 -0.106 0.000 0.945 91 N CB 0.897 39.323 38.487 -0.102 0.000 1.165 91 N HN 0.164 nan 8.380 nan 0.000 0.485 92 Q N 2.910 122.654 119.800 -0.094 0.000 2.291 92 Q HA -0.157 4.183 4.340 0.001 0.000 0.206 92 Q C 1.582 177.551 176.000 -0.052 0.000 0.976 92 Q CA 0.841 56.593 55.803 -0.085 0.000 0.875 92 Q CB -0.093 28.602 28.738 -0.072 0.000 0.927 92 Q HN 0.670 nan 8.270 nan 0.000 0.450 93 R N 0.218 120.697 120.500 -0.035 0.000 2.075 93 R HA -0.102 4.239 4.340 0.001 0.000 0.232 93 R C 1.911 178.214 176.300 0.005 0.000 1.126 93 R CA 1.004 57.097 56.100 -0.011 0.000 0.963 93 R CB 0.058 30.361 30.300 0.006 0.000 0.858 93 R HN 0.135 nan 8.270 nan 0.000 0.435 94 I N 0.541 121.108 120.570 -0.004 0.000 2.406 94 I HA -0.154 4.017 4.170 0.001 0.000 0.249 94 I C 2.432 178.599 176.117 0.084 0.000 1.122 94 I CA 0.751 62.063 61.300 0.021 0.000 1.431 94 I CB -0.955 37.021 38.000 -0.039 0.000 1.087 94 I HN 0.036 nan 8.210 nan 0.000 0.424 95 V N 0.913 120.848 119.914 0.035 0.000 2.295 95 V HA -0.292 3.829 4.120 0.001 0.000 0.246 95 V C 2.590 178.744 176.094 0.100 0.000 1.049 95 V CA 1.744 64.083 62.300 0.065 0.000 1.024 95 V CB -0.734 30.962 31.823 -0.211 0.000 0.648 95 V HN 0.456 nan 8.190 nan 0.000 0.447 96 Q N -0.802 119.011 119.800 0.022 0.000 2.124 96 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 96 Q C 2.362 178.370 176.000 0.015 0.000 0.977 96 Q CA 1.416 57.221 55.803 0.003 0.000 0.850 96 Q CB -0.207 28.510 28.738 -0.036 0.000 0.901 96 Q HN 0.552 nan 8.270 nan 0.000 0.429 97 L N 0.659 121.906 121.223 0.040 0.000 2.012 97 L HA -0.219 4.122 4.340 0.001 0.000 0.210 97 L C 2.125 179.051 176.870 0.093 0.000 1.073 97 L CA 1.484 56.366 54.840 0.070 0.000 0.748 97 L CB -0.203 41.903 42.059 0.078 0.000 0.891 97 L HN 0.316 nan 8.230 nan 0.000 0.431 98 I N -0.657 119.979 120.570 0.109 0.000 2.394 98 I HA -0.297 3.874 4.170 0.001 0.000 0.251 98 I C 2.481 178.653 176.117 0.091 0.000 1.136 98 I CA 0.972 62.338 61.300 0.109 0.000 1.425 98 I CB -0.141 37.939 38.000 0.134 0.000 1.079 98 I HN 0.410 nan 8.210 nan 0.000 0.425 99 Q N 0.208 120.069 119.800 0.102 0.000 2.187 99 Q HA -0.142 4.199 4.340 0.001 0.000 0.199 99 Q C 0.892 176.920 176.000 0.046 0.000 0.957 99 Q CA 1.006 56.851 55.803 0.070 0.000 0.857 99 Q CB 0.188 28.965 28.738 0.066 0.000 0.929 99 Q HN 0.471 nan 8.270 nan 0.000 0.453 100 D N -0.336 120.082 120.400 0.030 0.000 2.369 100 D HA 0.071 4.711 4.640 0.001 0.000 0.211 100 D C -0.141 176.240 176.300 0.135 0.000 1.077 100 D CA 0.439 54.447 54.000 0.014 0.000 0.842 100 D CB 0.812 41.510 40.800 -0.170 0.000 0.947 100 D HN 0.050 nan 8.370 nan 0.000 0.509 101 T N -0.336 114.296 114.554 0.129 0.000 2.896 101 T HA 0.439 4.790 4.350 0.001 0.000 0.297 101 T C -0.425 174.307 174.700 0.053 0.000 1.108 101 T CA -0.847 61.321 62.100 0.114 0.000 1.004 101 T CB 2.803 71.758 68.868 0.144 0.000 1.159 101 T HN -0.207 nan 8.240 nan 0.000 0.499 102 R N 1.645 122.161 120.500 0.026 0.000 2.337 102 R HA 0.595 4.935 4.340 0.001 0.000 0.319 102 R C -1.165 175.164 176.300 0.049 0.000 0.954 102 R CA -0.557 55.555 56.100 0.021 0.000 0.840 102 R CB 0.255 30.586 30.300 0.053 0.000 1.164 102 R HN 0.594 nan 8.270 nan 0.000 0.472 103 I N 4.501 125.084 120.570 0.022 0.000 2.339 103 I HA 0.273 4.443 4.170 0.001 0.000 0.290 103 I C -0.051 176.106 176.117 0.066 0.000 0.994 103 I CA -0.638 60.721 61.300 0.099 0.000 1.191 103 I CB 1.294 39.369 38.000 0.125 0.000 1.343 103 I HN 0.442 nan 8.210 nan 0.000 0.458 104 H N 7.401 126.625 119.070 0.255 0.000 2.511 104 H HA 0.510 5.067 4.556 0.001 0.000 0.328 104 H C -0.628 174.901 175.328 0.335 0.000 1.044 104 H CA -0.535 55.721 56.048 0.348 0.000 1.212 104 H CB 2.084 32.156 29.762 0.517 0.000 1.428 104 H HN 0.403 nan 8.280 nan 0.000 0.483 105 I N 4.691 125.485 120.570 0.373 0.000 2.355 105 I HA 0.043 4.214 4.170 0.001 0.000 0.288 105 I C -0.475 175.743 176.117 0.169 0.000 0.999 105 I CA -0.773 60.711 61.300 0.307 0.000 1.163 105 I CB 1.673 39.849 38.000 0.293 0.000 1.316 105 I HN 0.223 nan 8.210 nan 0.000 0.454 106 L N 10.209 131.530 121.223 0.162 0.000 2.313 106 L HA 0.514 4.855 4.340 0.001 0.000 0.273 106 L C -2.102 174.788 176.870 0.034 0.000 1.028 106 L CA -1.806 53.035 54.840 0.002 0.000 0.871 106 L CB 0.810 42.814 42.059 -0.091 0.000 1.242 106 L HN 0.230 nan 8.230 nan 0.000 0.434 107 P HA -0.065 nan 4.420 nan 0.000 0.216 107 P C -0.250 177.036 177.300 -0.023 0.000 1.150 107 P CA 0.871 63.962 63.100 -0.015 0.000 0.837 107 P CB 0.304 31.971 31.700 -0.054 0.000 0.786 108 S N -1.744 113.947 115.700 -0.015 0.000 2.776 108 S HA 0.381 4.852 4.470 0.001 0.000 0.284 108 S C 0.340 174.946 174.600 0.011 0.000 1.160 108 S CA -0.652 57.547 58.200 -0.003 0.000 1.051 108 S CB 0.038 63.231 63.200 -0.010 0.000 1.037 108 S HN -0.118 nan 8.310 nan 0.000 0.485 109 M N 4.042 123.653 119.600 0.017 0.000 2.447 109 M HA 0.263 4.744 4.480 0.001 0.000 0.264 109 M C 0.260 176.574 176.300 0.023 0.000 1.095 109 M CA 1.032 56.342 55.300 0.017 0.000 1.125 109 M CB 0.044 32.673 32.600 0.049 0.000 1.389 109 M HN 0.548 nan 8.290 nan 0.000 0.459 110 N N 0.693 119.417 118.700 0.040 0.000 2.813 110 N HA 0.254 4.995 4.740 0.001 0.000 0.282 110 N C -2.221 173.344 175.510 0.092 0.000 1.748 110 N CA -2.053 51.029 53.050 0.053 0.000 0.860 110 N CB 0.704 39.228 38.487 0.062 0.000 1.204 110 N HN 0.110 nan 8.380 nan 0.000 0.490 111 P HA -0.065 nan 4.420 nan 0.000 0.218 111 P C 0.351 177.710 177.300 0.098 0.000 1.149 111 P CA 1.011 64.180 63.100 0.115 0.000 0.817 111 P CB 0.680 32.425 31.700 0.076 0.000 0.785 112 D N 0.338 120.751 120.400 0.021 0.000 2.097 112 D HA -0.094 4.546 4.640 0.001 0.000 0.195 112 D C 2.416 178.742 176.300 0.044 0.000 0.989 112 D CA 1.755 55.755 54.000 0.000 0.000 0.827 112 D CB -1.204 39.578 40.800 -0.030 0.000 0.966 112 D HN 0.185 nan 8.370 nan 0.000 0.456 113 G N -0.414 108.426 108.800 0.067 0.000 2.422 113 G HA2 -0.309 3.652 3.960 0.001 0.000 0.218 113 G HA3 -0.309 3.652 3.960 0.001 0.000 0.218 113 G C 1.600 176.562 174.900 0.102 0.000 1.146 113 G CA 0.643 45.786 45.100 0.072 0.000 0.769 113 G HN 0.300 nan 8.290 nan 0.000 0.547 114 Y N 1.571 121.913 120.300 0.070 0.000 2.181 114 Y HA -0.122 4.429 4.550 0.001 0.000 0.288 114 Y C 2.760 178.732 175.900 0.120 0.000 1.146 114 Y CA 2.018 60.190 58.100 0.119 0.000 1.164 114 Y CB 0.069 38.602 38.460 0.122 0.000 0.982 114 Y HN 0.160 nan 8.280 nan 0.000 0.515 115 E N -0.280 119.973 120.200 0.088 0.000 2.110 115 E HA -0.162 4.189 4.350 0.001 0.000 0.193 115 E C 2.455 178.998 176.600 -0.095 0.000 0.988 115 E CA 1.372 57.773 56.400 0.003 0.000 0.804 115 E CB -0.658 29.086 29.700 0.074 0.000 0.745 115 E HN 0.440 nan 8.360 nan 0.000 0.458 116 V N 1.467 121.340 119.914 -0.069 0.000 2.358 116 V HA -0.224 3.897 4.120 0.001 0.000 0.246 116 V C 2.417 178.428 176.094 -0.139 0.000 1.047 116 V CA 1.738 63.989 62.300 -0.081 0.000 1.035 116 V CB -0.813 30.982 31.823 -0.046 0.000 0.658 116 V HN 0.248 nan 8.190 nan 0.000 0.452 117 A N 0.045 122.768 122.820 -0.162 0.000 1.877 117 A HA -0.112 4.209 4.320 0.001 0.000 0.216 117 A C 2.417 179.745 177.584 -0.427 0.000 1.186 117 A CA 2.069 53.973 52.037 -0.221 0.000 0.620 117 A CB -0.827 18.128 19.000 -0.074 0.000 0.822 117 A HN 0.565 nan 8.150 nan 0.000 0.443 118 A N -0.290 122.238 122.820 -0.486 0.000 1.933 118 A HA 0.184 4.505 4.320 0.001 0.000 0.218 118 A C 2.412 179.805 177.584 -0.318 0.000 1.175 118 A CA 1.949 53.691 52.037 -0.492 0.000 0.628 118 A CB -0.834 17.909 19.000 -0.429 0.000 0.814 118 A HN 1.059 nan 8.150 nan 0.000 0.444 119 A N -1.163 121.524 122.820 -0.222 0.000 2.014 119 A HA 0.038 4.358 4.320 0.001 0.000 0.218 119 A C 1.454 178.945 177.584 -0.155 0.000 1.163 119 A CA 1.205 53.156 52.037 -0.143 0.000 0.652 119 A CB -0.251 18.693 19.000 -0.093 0.000 0.808 119 A HN 0.486 nan 8.150 nan 0.000 0.449 120 Q N -0.114 119.566 119.800 -0.200 0.000 2.324 120 Q HA 0.441 4.782 4.340 0.001 0.000 0.257 120 Q C 0.674 176.549 176.000 -0.209 0.000 1.080 120 Q CA 0.846 56.542 55.803 -0.177 0.000 0.907 120 Q CB 0.041 28.676 28.738 -0.171 0.000 1.274 120 Q HN 0.714 nan 8.270 nan 0.000 0.434 121 G N 4.078 112.789 108.800 -0.147 0.000 3.246 121 G HA2 -0.140 3.821 3.960 0.001 0.000 0.196 121 G HA3 -0.140 3.821 3.960 0.001 0.000 0.196 121 G C -1.980 172.861 174.900 -0.098 0.000 2.019 121 G CA -0.181 44.838 45.100 -0.135 0.000 1.385 121 G HN 0.716 nan 8.290 nan 0.000 0.484 122 P HA 0.360 nan 4.420 nan 0.000 0.274 122 P C -0.125 177.029 177.300 -0.243 0.000 1.256 122 P CA 0.475 63.478 63.100 -0.163 0.000 0.795 122 P CB 0.352 31.989 31.700 -0.104 0.000 1.038 123 N N -0.824 117.605 118.700 -0.451 0.000 2.714 123 N HA -0.163 4.577 4.740 0.001 0.000 0.250 123 N C -0.563 174.501 175.510 -0.743 0.000 1.117 123 N CA 1.042 53.602 53.050 -0.817 0.000 0.719 123 N CB -1.468 36.834 38.487 -0.308 0.000 1.081 123 N HN 0.599 nan 8.380 nan 0.000 0.557 124 K N -0.222 119.861 120.400 -0.528 0.000 3.207 124 K HA 0.173 4.494 4.320 0.001 0.000 0.166 124 K C -1.835 174.610 176.600 -0.258 0.000 1.079 124 K CA -0.969 55.135 56.287 -0.306 0.000 0.818 124 K CB 1.728 34.135 32.500 -0.155 0.000 0.967 124 K HN -0.038 nan 8.250 nan 0.000 0.594 125 P HA -0.102 nan 4.420 nan 0.000 0.229 125 P C 0.781 178.035 177.300 -0.077 0.000 1.160 125 P CA 0.967 63.951 63.100 -0.194 0.000 0.777 125 P CB 0.407 31.985 31.700 -0.203 0.000 0.814 126 G N 0.579 109.353 108.800 -0.042 0.000 2.598 126 G HA2 -0.358 3.603 3.960 0.001 0.000 0.244 126 G HA3 -0.358 3.603 3.960 0.001 0.000 0.244 126 G C 0.270 175.216 174.900 0.078 0.000 1.302 126 G CA 0.180 45.301 45.100 0.035 0.000 0.903 126 G HN 0.211 nan 8.290 nan 0.000 0.575 127 Y N 0.196 120.490 120.300 -0.011 0.000 2.373 127 Y HA 0.286 4.837 4.550 0.001 0.000 0.293 127 Y C 2.634 178.513 175.900 -0.035 0.000 1.129 127 Y CA 2.443 60.535 58.100 -0.014 0.000 1.226 127 Y CB 0.002 38.450 38.460 -0.019 0.000 1.000 127 Y HN 0.349 nan 8.280 nan 0.000 0.549 128 L N -1.852 119.441 121.223 0.117 0.000 2.653 128 L HA 0.160 4.501 4.340 0.001 0.000 0.230 128 L C 0.327 177.190 176.870 -0.012 0.000 1.055 128 L CA -0.202 54.664 54.840 0.043 0.000 0.880 128 L CB 0.048 42.158 42.059 0.085 0.000 1.195 128 L HN -0.347 nan 8.230 nan 0.000 0.492 129 V N 2.165 122.070 119.914 -0.016 0.000 2.539 129 V HA 0.128 4.248 4.120 0.001 0.000 0.300 129 V C 1.428 177.499 176.094 -0.038 0.000 1.019 129 V CA 1.329 63.607 62.300 -0.037 0.000 1.160 129 V CB -0.179 31.607 31.823 -0.062 0.000 0.901 129 V HN 0.676 nan 8.190 nan 0.000 0.481 130 G N 4.054 112.839 108.800 -0.026 0.000 2.179 130 G HA2 -0.350 3.611 3.960 0.001 0.000 0.260 130 G HA3 -0.350 3.611 3.960 0.001 0.000 0.260 130 G C 1.172 176.087 174.900 0.025 0.000 0.977 130 G CA 0.736 45.833 45.100 -0.005 0.000 0.641 130 G HN 0.749 nan 8.290 nan 0.000 0.533 131 R N 0.420 120.919 120.500 -0.002 0.000 2.070 131 R HA -0.052 4.289 4.340 0.001 0.000 0.233 131 R C 1.319 177.662 176.300 0.071 0.000 1.137 131 R CA 1.484 57.578 56.100 -0.010 0.000 0.945 131 R CB -0.267 29.953 30.300 -0.133 0.000 0.845 131 R HN 0.494 nan 8.270 nan 0.000 0.430 132 N N 1.355 120.080 118.700 0.041 0.000 2.379 132 N HA -0.035 4.705 4.740 0.001 0.000 0.260 132 N C -0.214 175.325 175.510 0.049 0.000 1.254 132 N CA -0.187 52.898 53.050 0.059 0.000 0.958 132 N CB 0.158 38.661 38.487 0.028 0.000 1.208 132 N HN 0.331 nan 8.380 nan 0.000 0.532 133 N N -0.917 117.805 118.700 0.036 0.000 2.418 133 N HA 0.173 4.914 4.740 0.001 0.000 0.283 133 N C 0.639 176.150 175.510 0.002 0.000 1.267 133 N CA -0.251 52.809 53.050 0.018 0.000 0.975 133 N CB -0.092 38.398 38.487 0.005 0.000 1.167 133 N HN 0.453 nan 8.380 nan 0.000 0.581 134 A N -0.197 122.616 122.820 -0.011 0.000 2.024 134 A HA -0.180 4.140 4.320 0.001 0.000 0.220 134 A C 1.234 178.807 177.584 -0.019 0.000 1.164 134 A CA 1.292 53.317 52.037 -0.019 0.000 0.643 134 A CB -0.725 18.257 19.000 -0.031 0.000 0.806 134 A HN 0.726 nan 8.150 nan 0.000 0.451 135 N N -0.621 118.068 118.700 -0.019 0.000 2.314 135 N HA 0.189 4.930 4.740 0.001 0.000 0.200 135 N C 1.014 176.516 175.510 -0.013 0.000 1.135 135 N CA 0.895 53.934 53.050 -0.019 0.000 0.835 135 N CB 0.206 38.679 38.487 -0.024 0.000 0.989 135 N HN 0.608 nan 8.380 nan 0.000 0.478 136 G N -0.062 108.733 108.800 -0.007 0.000 2.160 136 G HA2 -0.259 3.702 3.960 0.001 0.000 0.251 136 G HA3 -0.259 3.702 3.960 0.001 0.000 0.251 136 G C -0.142 174.760 174.900 0.004 0.000 1.008 136 G CA 0.266 45.365 45.100 -0.002 0.000 0.724 136 G HN 0.197 nan 8.290 nan 0.000 0.514 137 V N 0.500 120.419 119.914 0.007 0.000 2.472 137 V HA 0.479 4.600 4.120 0.001 0.000 0.290 137 V C 0.177 176.295 176.094 0.040 0.000 1.037 137 V CA -0.885 61.423 62.300 0.014 0.000 0.908 137 V CB 1.929 33.751 31.823 -0.001 0.000 0.985 137 V HN 0.324 nan 8.190 nan 0.000 0.454 138 D N 3.565 124.000 120.400 0.059 0.000 2.352 138 D HA 0.192 4.833 4.640 0.001 0.000 0.245 138 D C 1.048 177.422 176.300 0.125 0.000 1.224 138 D CA 0.018 54.089 54.000 0.118 0.000 0.879 138 D CB 1.202 42.071 40.800 0.115 0.000 1.057 138 D HN 0.455 nan 8.370 nan 0.000 0.491 139 L N 3.437 124.732 121.223 0.119 0.000 2.187 139 L HA -0.157 4.184 4.340 0.001 0.000 0.213 139 L C 1.599 178.587 176.870 0.195 0.000 1.100 139 L CA 0.658 55.554 54.840 0.094 0.000 0.765 139 L CB -0.325 41.770 42.059 0.061 0.000 0.904 139 L HN 0.315 nan 8.230 nan 0.000 0.437 140 N N 0.132 118.940 118.700 0.180 0.000 2.362 140 N HA -0.021 4.720 4.740 0.001 0.000 0.211 140 N C 0.647 176.282 175.510 0.209 0.000 1.170 140 N CA 0.246 53.417 53.050 0.203 0.000 0.828 140 N CB 0.224 38.806 38.487 0.159 0.000 1.034 140 N HN 0.074 nan 8.380 nan 0.000 0.475 141 R N -1.010 119.604 120.500 0.190 0.000 2.518 141 R HA 0.185 4.526 4.340 0.001 0.000 0.419 141 R C 0.151 176.514 176.300 0.104 0.000 0.902 141 R CA -0.105 56.076 56.100 0.134 0.000 1.146 141 R CB -0.637 29.724 30.300 0.102 0.000 1.652 141 R HN 0.259 nan 8.270 nan 0.000 0.555 142 N N -0.094 118.677 118.700 0.119 0.000 2.220 142 N HA 0.128 4.869 4.740 0.001 0.000 0.195 142 N C -0.544 174.893 175.510 -0.122 0.000 1.123 142 N CA -0.026 53.014 53.050 -0.016 0.000 0.874 142 N CB 0.505 38.937 38.487 -0.092 0.000 0.995 142 N HN -0.126 nan 8.380 nan 0.000 0.498 143 F N 1.951 121.832 119.950 -0.115 0.000 2.375 143 F HA 0.401 4.929 4.527 0.001 0.000 0.333 143 F C -1.839 173.883 175.800 -0.129 0.000 1.104 143 F CA -2.159 55.688 58.000 -0.255 0.000 1.149 143 F CB 0.539 39.313 39.000 -0.376 0.000 1.190 143 F HN -0.074 nan 8.300 nan 0.000 0.533 144 P HA -0.089 nan 4.420 nan 0.000 0.264 144 P C -0.727 176.677 177.300 0.173 0.000 1.183 144 P CA 0.144 63.318 63.100 0.124 0.000 0.763 144 P CB 0.413 32.218 31.700 0.174 0.000 0.807 145 D N 3.337 123.763 120.400 0.043 0.000 2.365 145 D HA 0.075 4.715 4.640 0.001 0.000 0.237 145 D C 0.514 176.694 176.300 -0.201 0.000 1.190 145 D CA 0.121 54.088 54.000 -0.055 0.000 0.867 145 D CB 0.269 41.001 40.800 -0.113 0.000 1.050 145 D HN 0.278 nan 8.370 nan 0.000 0.491 146 L N 3.292 124.430 121.223 -0.142 0.000 2.616 146 L HA 0.104 4.445 4.340 0.001 0.000 0.229 146 L C 1.522 178.192 176.870 -0.333 0.000 1.110 146 L CA -0.163 54.554 54.840 -0.205 0.000 0.884 146 L CB -0.050 42.012 42.059 0.005 0.000 1.115 146 L HN 0.196 nan 8.230 nan 0.000 0.481 147 N N 0.114 118.552 118.700 -0.436 0.000 2.120 147 N HA -0.160 4.581 4.740 0.001 0.000 0.188 147 N C 1.739 176.676 175.510 -0.955 0.000 1.024 147 N CA 1.833 54.382 53.050 -0.834 0.000 0.852 147 N CB -0.397 37.573 38.487 -0.863 0.000 1.003 147 N HN 0.114 nan 8.380 nan 0.000 0.424 148 T N 0.128 114.314 114.554 -0.612 0.000 2.699 148 T HA -0.164 4.187 4.350 0.001 0.000 0.268 148 T C 1.516 176.153 174.700 -0.104 0.000 1.036 148 T CA 1.288 63.182 62.100 -0.343 0.000 1.147 148 T CB -0.533 68.139 68.868 -0.327 0.000 0.862 148 T HN 0.389 nan 8.240 nan 0.000 0.446 149 Y N 0.008 120.254 120.300 -0.089 0.000 2.163 149 Y HA -0.024 4.526 4.550 0.001 0.000 0.288 149 Y C 2.466 178.406 175.900 0.067 0.000 1.136 149 Y CA 0.039 58.138 58.100 -0.002 0.000 1.147 149 Y CB -0.270 38.175 38.460 -0.025 0.000 0.987 149 Y HN 0.095 nan 8.280 nan 0.000 0.509 150 I N -0.509 120.125 120.570 0.107 0.000 2.315 150 I HA -0.308 3.863 4.170 0.001 0.000 0.248 150 I C 1.869 178.140 176.117 0.256 0.000 1.117 150 I CA 1.315 62.699 61.300 0.140 0.000 1.404 150 I CB -0.564 37.477 38.000 0.070 0.000 1.071 150 I HN 0.129 nan 8.210 nan 0.000 0.419 151 Y N -0.884 119.463 120.300 0.079 0.000 2.224 151 Y HA -0.270 4.280 4.550 0.001 0.000 0.289 151 Y C 2.494 178.484 175.900 0.149 0.000 1.146 151 Y CA 1.282 59.432 58.100 0.083 0.000 1.182 151 Y CB -1.754 36.763 38.460 0.096 0.000 0.983 151 Y HN 0.345 nan 8.280 nan 0.000 0.524 152 Y N 1.265 121.734 120.300 0.282 0.000 2.163 152 Y HA -0.219 4.332 4.550 0.001 0.000 0.288 152 Y C 2.010 178.060 175.900 0.250 0.000 1.136 152 Y CA 1.759 60.035 58.100 0.294 0.000 1.147 152 Y CB -0.429 38.215 38.460 0.306 0.000 0.987 152 Y HN -0.014 nan 8.280 nan 0.000 0.509 153 N N 0.656 119.618 118.700 0.436 0.000 2.223 153 N HA -0.162 4.579 4.740 0.001 0.000 0.185 153 N C 1.533 177.120 175.510 0.127 0.000 1.016 153 N CA 1.790 55.013 53.050 0.287 0.000 0.863 153 N CB -0.289 38.359 38.487 0.267 0.000 0.983 153 N HN 0.572 nan 8.380 nan 0.000 0.429 154 E N 0.223 120.497 120.200 0.124 0.000 2.152 154 E HA -0.112 4.239 4.350 0.001 0.000 0.192 154 E C 1.698 178.255 176.600 -0.072 0.000 0.983 154 E CA 0.678 57.118 56.400 0.066 0.000 0.818 154 E CB 0.104 29.875 29.700 0.119 0.000 0.758 154 E HN 0.356 nan 8.360 nan 0.000 0.467 155 K N 0.082 120.361 120.400 -0.201 0.000 2.067 155 K HA -0.065 4.256 4.320 0.001 0.000 0.203 155 K C 1.110 177.333 176.600 -0.629 0.000 1.048 155 K CA 0.941 56.933 56.287 -0.492 0.000 0.954 155 K CB 0.181 32.229 32.500 -0.753 0.000 0.737 155 K HN 0.122 nan 8.250 nan 0.000 0.444 156 Y N -0.146 119.998 120.300 -0.261 0.000 2.467 156 Y HA 0.284 4.835 4.550 0.001 0.000 0.250 156 Y C 0.568 176.406 175.900 -0.104 0.000 1.155 156 Y CA -0.040 57.915 58.100 -0.242 0.000 1.249 156 Y CB 1.397 39.568 38.460 -0.481 0.000 1.146 156 Y HN 0.254 nan 8.280 nan 0.000 0.524 157 G N -0.185 108.641 108.800 0.044 0.000 2.663 157 G HA2 0.359 4.320 3.960 0.001 0.000 0.686 157 G HA3 0.359 4.320 3.960 0.001 0.000 0.686 157 G C -0.243 174.734 174.900 0.128 0.000 1.246 157 G CA -0.500 44.647 45.100 0.079 0.000 0.795 157 G HN 0.961 nan 8.290 nan 0.000 0.627 158 G N 0.060 108.926 108.800 0.109 0.000 2.359 158 G HA2 0.553 4.513 3.960 0.001 0.000 0.303 158 G HA3 0.553 4.513 3.960 0.001 0.000 0.303 158 G C -3.012 171.940 174.900 0.087 0.000 1.293 158 G CA 0.088 45.255 45.100 0.110 0.000 0.964 158 G HN 1.200 nan 8.290 nan 0.000 0.531 159 P HA 0.174 nan 4.420 nan 0.000 0.263 159 P C 0.196 177.519 177.300 0.040 0.000 1.175 159 P CA 0.284 63.385 63.100 0.002 0.000 0.761 159 P CB 0.313 31.965 31.700 -0.079 0.000 0.794 160 N N 1.048 119.790 118.700 0.071 0.000 2.235 160 N HA 0.091 4.832 4.740 0.001 0.000 0.231 160 N C -0.468 175.084 175.510 0.070 0.000 1.177 160 N CA -0.480 52.640 53.050 0.117 0.000 0.874 160 N CB -0.387 38.190 38.487 0.151 0.000 1.097 160 N HN 0.613 nan 8.380 nan 0.000 0.518 161 H N -5.104 113.919 119.070 -0.079 0.000 3.003 161 H HA 0.406 4.963 4.556 0.001 0.000 0.327 161 H C -1.090 174.235 175.328 -0.004 0.000 1.353 161 H CA -0.874 55.075 56.048 -0.164 0.000 1.142 161 H CB 0.135 29.743 29.762 -0.257 0.000 1.864 161 H HN 0.047 nan 8.280 nan 0.000 0.529 162 H N -0.181 118.800 119.070 -0.149 0.000 2.592 162 H HA -0.146 4.411 4.556 0.001 0.000 0.323 162 H C -0.564 174.672 175.328 -0.153 0.000 1.117 162 H CA 0.754 56.689 56.048 -0.187 0.000 1.120 162 H CB -1.305 28.352 29.762 -0.175 0.000 1.561 162 H HN 0.504 nan 8.280 nan 0.000 0.409 163 L N 1.957 123.182 121.223 0.004 0.000 2.416 163 L HA 0.207 4.548 4.340 0.001 0.000 0.272 163 L C -1.290 175.677 176.870 0.162 0.000 1.161 163 L CA -1.748 53.129 54.840 0.061 0.000 0.845 163 L CB 0.358 42.494 42.059 0.129 0.000 1.119 163 L HN 0.187 nan 8.230 nan 0.000 0.464 164 P HA 0.175 nan 4.420 nan 0.000 0.274 164 P C -0.834 176.532 177.300 0.109 0.000 1.237 164 P CA -0.355 62.819 63.100 0.123 0.000 0.793 164 P CB 1.025 32.752 31.700 0.045 0.000 0.977 165 L N 2.146 123.399 121.223 0.049 0.000 2.399 165 L HA 0.428 4.768 4.340 0.001 0.000 0.265 165 L C -1.618 175.338 176.870 0.144 0.000 1.089 165 L CA -2.293 52.543 54.840 -0.007 0.000 0.802 165 L CB 0.515 42.345 42.059 -0.381 0.000 1.180 165 L HN 0.299 nan 8.230 nan 0.000 0.454 166 P HA 0.027 nan 4.420 nan 0.000 0.268 166 P C -0.410 177.074 177.300 0.307 0.000 1.205 166 P CA -0.267 62.969 63.100 0.228 0.000 0.771 166 P CB 0.865 32.692 31.700 0.212 0.000 0.858 167 D N 1.393 121.918 120.400 0.208 0.000 2.170 167 D HA -0.182 4.459 4.640 0.001 0.000 0.193 167 D C 1.150 177.549 176.300 0.164 0.000 1.004 167 D CA 1.604 55.717 54.000 0.187 0.000 0.860 167 D CB -0.352 40.510 40.800 0.102 0.000 0.931 167 D HN 0.560 nan 8.370 nan 0.000 0.448 168 N N 0.564 119.333 118.700 0.116 0.000 2.380 168 N HA -0.030 4.711 4.740 0.001 0.000 0.255 168 N C 1.534 177.039 175.510 -0.009 0.000 1.158 168 N CA -0.368 52.684 53.050 0.004 0.000 0.878 168 N CB -0.779 37.706 38.487 -0.003 0.000 1.138 168 N HN 0.469 nan 8.380 nan 0.000 0.509 169 W N 1.732 123.048 121.300 0.028 0.000 2.342 169 W HA -0.060 4.600 4.660 0.001 0.000 0.297 169 W C 0.641 177.153 176.519 -0.013 0.000 1.213 169 W CA 0.380 57.731 57.345 0.011 0.000 1.251 169 W CB -0.732 28.748 29.460 0.033 0.000 1.136 169 W HN 0.012 nan 8.180 nan 0.000 0.526 170 K N 1.115 120.858 120.400 -1.094 0.000 2.281 170 K HA -0.144 4.177 4.320 0.001 0.000 0.203 170 K C 2.202 178.554 176.600 -0.414 0.000 1.046 170 K CA 2.104 57.776 56.287 -1.024 0.000 0.938 170 K CB -0.274 31.600 32.500 -1.042 0.000 0.737 170 K HN 0.251 nan 8.250 nan 0.000 0.458 171 S N -0.430 115.112 115.700 -0.263 0.000 2.540 171 S HA 0.063 4.534 4.470 0.001 0.000 0.218 171 S C 1.416 175.967 174.600 -0.082 0.000 0.977 171 S CA -0.259 57.853 58.200 -0.146 0.000 0.918 171 S CB 0.354 63.486 63.200 -0.114 0.000 0.806 171 S HN 0.224 nan 8.310 nan 0.000 0.496 172 Q N 1.062 120.831 119.800 -0.051 0.000 2.319 172 Q HA 0.270 4.611 4.340 0.001 0.000 0.209 172 Q C 0.464 176.452 176.000 -0.020 0.000 0.884 172 Q CA 0.127 55.925 55.803 -0.009 0.000 0.938 172 Q CB 1.011 29.774 28.738 0.042 0.000 1.098 172 Q HN 0.671 nan 8.270 nan 0.000 0.517 173 V N -2.303 117.589 119.914 -0.036 0.000 2.881 173 V HA 0.451 4.572 4.120 0.001 0.000 0.316 173 V C -0.036 176.003 176.094 -0.092 0.000 1.070 173 V CA -1.162 61.092 62.300 -0.075 0.000 0.976 173 V CB 2.136 33.917 31.823 -0.070 0.000 1.038 173 V HN -0.122 nan 8.190 nan 0.000 0.446 174 E N 2.957 123.089 120.200 -0.113 0.000 2.392 174 E HA 0.285 4.636 4.350 0.001 0.000 0.256 174 E C -1.717 174.831 176.600 -0.087 0.000 1.145 174 E CA -2.058 54.288 56.400 -0.090 0.000 0.929 174 E CB 0.941 30.592 29.700 -0.082 0.000 0.998 174 E HN 0.615 nan 8.360 nan 0.000 0.442 175 P HA -0.142 nan 4.420 nan 0.000 0.217 175 P C 0.584 177.856 177.300 -0.047 0.000 1.150 175 P CA 1.357 64.423 63.100 -0.057 0.000 0.832 175 P CB 0.448 32.114 31.700 -0.057 0.000 0.787 176 E N -0.289 119.880 120.200 -0.052 0.000 2.051 176 E HA -0.108 4.243 4.350 0.001 0.000 0.192 176 E C 2.207 178.781 176.600 -0.044 0.000 0.991 176 E CA 1.779 58.157 56.400 -0.036 0.000 0.799 176 E CB -1.422 28.263 29.700 -0.025 0.000 0.748 176 E HN 0.233 nan 8.360 nan 0.000 0.449 177 T N 0.476 114.948 114.554 -0.137 0.000 2.746 177 T HA -0.185 4.166 4.350 0.001 0.000 0.267 177 T C 1.855 176.447 174.700 -0.180 0.000 1.039 177 T CA 1.509 63.403 62.100 -0.344 0.000 1.142 177 T CB -0.198 68.313 68.868 -0.595 0.000 0.866 177 T HN 0.124 nan 8.240 nan 0.000 0.444 178 R N 1.015 121.487 120.500 -0.046 0.000 2.081 178 R HA -0.050 4.290 4.340 0.001 0.000 0.235 178 R C 2.596 178.999 176.300 0.171 0.000 1.131 178 R CA 1.447 57.623 56.100 0.127 0.000 0.960 178 R CB -0.481 29.838 30.300 0.032 0.000 0.856 178 R HN 0.368 nan 8.270 nan 0.000 0.436 179 A N 0.273 123.155 122.820 0.103 0.000 1.877 179 A HA -0.118 4.203 4.320 0.001 0.000 0.216 179 A C 2.276 180.000 177.584 0.234 0.000 1.186 179 A CA 1.710 53.828 52.037 0.136 0.000 0.620 179 A CB -0.626 18.405 19.000 0.052 0.000 0.822 179 A HN 0.241 nan 8.150 nan 0.000 0.443 180 V N 0.182 120.234 119.914 0.231 0.000 2.343 180 V HA -0.251 3.870 4.120 0.001 0.000 0.247 180 V C 2.412 178.779 176.094 0.454 0.000 1.051 180 V CA 1.952 64.507 62.300 0.426 0.000 1.036 180 V CB -0.624 31.456 31.823 0.427 0.000 0.654 180 V HN 0.568 nan 8.190 nan 0.000 0.451 181 I N -0.495 120.234 120.570 0.265 0.000 2.252 181 I HA -0.230 3.941 4.170 0.001 0.000 0.245 181 I C 2.726 178.866 176.117 0.038 0.000 1.102 181 I CA 1.502 62.872 61.300 0.117 0.000 1.385 181 I CB -0.408 37.515 38.000 -0.128 0.000 1.064 181 I HN 0.220 nan 8.210 nan 0.000 0.414 182 R N -0.427 120.231 120.500 0.263 0.000 2.120 182 R HA -0.222 4.118 4.340 0.001 0.000 0.234 182 R C 2.103 178.672 176.300 0.448 0.000 1.123 182 R CA 1.625 57.941 56.100 0.359 0.000 0.975 182 R CB -0.424 30.103 30.300 0.377 0.000 0.866 182 R HN 0.436 nan 8.270 nan 0.000 0.446 183 W N 1.529 123.003 121.300 0.291 0.000 2.355 183 W HA -0.111 4.550 4.660 0.002 0.000 0.309 183 W C 1.741 178.583 176.519 0.537 0.000 1.206 183 W CA 1.238 58.842 57.345 0.431 0.000 1.284 183 W CB -0.324 29.380 29.460 0.406 0.000 1.145 183 W HN -0.062 nan 8.180 nan 0.000 0.502 184 M N -1.001 118.880 119.600 0.468 0.000 2.213 184 M HA -0.213 4.268 4.480 0.001 0.000 0.263 184 M C 1.759 178.263 176.300 0.339 0.000 1.062 184 M CA 1.800 57.316 55.300 0.360 0.000 1.105 184 M CB -0.906 31.886 32.600 0.320 0.000 1.385 184 M HN 0.097 nan 8.290 nan 0.000 0.417 185 H N -1.267 117.970 119.070 0.279 0.000 2.529 185 H HA 0.054 4.611 4.556 0.001 0.000 0.277 185 H C 1.911 177.269 175.328 0.049 0.000 0.999 185 H CA 0.530 56.678 56.048 0.167 0.000 1.256 185 H CB 0.328 30.215 29.762 0.209 0.000 1.402 185 H HN 0.301 nan 8.280 nan 0.000 0.566 186 S N -0.073 115.715 115.700 0.147 0.000 2.478 186 S HA 0.074 4.545 4.470 0.001 0.000 0.222 186 S C -0.179 173.985 174.600 -0.726 0.000 1.008 186 S CA 0.450 58.510 58.200 -0.234 0.000 0.928 186 S CB 0.353 63.430 63.200 -0.205 0.000 0.781 186 S HN 0.101 nan 8.310 nan 0.000 0.518 187 F N 0.938 120.733 119.950 -0.258 0.000 2.599 187 F HA 0.369 4.897 4.527 0.001 0.000 0.311 187 F C 0.256 175.698 175.800 -0.597 0.000 1.076 187 F CA -1.231 56.411 58.000 -0.597 0.000 0.937 187 F CB 1.148 39.388 39.000 -1.266 0.000 1.282 187 F HN -0.148 nan 8.300 nan 0.000 0.460 188 N N 2.564 121.079 118.700 -0.309 0.000 3.124 188 N HA 0.218 4.959 4.740 0.001 0.000 0.284 188 N C -0.992 174.392 175.510 -0.210 0.000 1.209 188 N CA -0.225 52.718 53.050 -0.178 0.000 1.149 188 N CB 0.025 38.449 38.487 -0.106 0.000 1.434 188 N HN 0.367 nan 8.380 nan 0.000 0.529 189 F N 0.895 120.812 119.950 -0.056 0.000 2.572 189 F HA -0.035 4.493 4.527 0.001 0.000 0.370 189 F C 1.511 177.247 175.800 -0.106 0.000 1.103 189 F CA -0.459 57.465 58.000 -0.126 0.000 1.286 189 F CB 1.080 39.972 39.000 -0.180 0.000 1.105 189 F HN 0.097 nan 8.300 nan 0.000 0.583 190 V N 3.063 122.978 119.914 0.002 0.000 2.788 190 V HA 0.129 4.250 4.120 0.001 0.000 0.241 190 V C -0.219 175.817 176.094 -0.096 0.000 1.083 190 V CA 0.355 62.582 62.300 -0.121 0.000 1.103 190 V CB 0.379 31.992 31.823 -0.349 0.000 0.800 190 V HN 0.537 nan 8.190 nan 0.000 0.476 191 L N -0.654 120.521 121.223 -0.080 0.000 2.409 191 L HA 0.815 5.155 4.340 0.001 0.000 0.262 191 L C -0.810 176.068 176.870 0.013 0.000 0.992 191 L CA 0.130 54.933 54.840 -0.062 0.000 0.817 191 L CB 2.234 44.130 42.059 -0.272 0.000 1.350 191 L HN 0.052 nan 8.230 nan 0.000 0.411 192 S N 2.620 118.419 115.700 0.166 0.000 2.588 192 S HA 0.966 5.437 4.470 0.001 0.000 0.269 192 S C -1.940 172.838 174.600 0.297 0.000 1.157 192 S CA 0.083 58.376 58.200 0.156 0.000 0.824 192 S CB 1.530 64.725 63.200 -0.007 0.000 1.126 192 S HN 1.376 nan 8.310 nan 0.000 0.464 193 A N 2.530 125.456 122.820 0.177 0.000 2.427 193 A HA 0.665 4.986 4.320 0.001 0.000 0.298 193 A C -1.008 176.612 177.584 0.059 0.000 1.036 193 A CA -0.732 51.313 52.037 0.014 0.000 0.701 193 A CB 1.145 19.992 19.000 -0.255 0.000 1.250 193 A HN 0.836 nan 8.150 nan 0.000 0.412 194 N N 2.890 121.556 118.700 -0.056 0.000 2.419 194 N HA 0.554 5.295 4.740 0.001 0.000 0.277 194 N C -1.068 174.390 175.510 -0.088 0.000 1.006 194 N CA -0.490 52.538 53.050 -0.035 0.000 0.923 194 N CB 0.656 39.092 38.487 -0.085 0.000 1.140 194 N HN 0.618 nan 8.380 nan 0.000 0.488 195 L N 3.827 125.060 121.223 0.017 0.000 2.264 195 L HA 0.415 4.756 4.340 0.001 0.000 0.289 195 L C 0.189 177.201 176.870 0.236 0.000 1.044 195 L CA -0.550 54.297 54.840 0.012 0.000 0.807 195 L CB 0.942 42.974 42.059 -0.046 0.000 1.192 195 L HN 0.536 nan 8.230 nan 0.000 0.425 196 H N 1.098 120.150 119.070 -0.029 0.000 2.824 196 H HA 0.726 5.283 4.556 0.001 0.000 0.345 196 H C -0.282 175.077 175.328 0.052 0.000 1.252 196 H CA -1.007 55.065 56.048 0.040 0.000 1.246 196 H CB 2.601 32.412 29.762 0.083 0.000 1.908 196 H HN 0.700 nan 8.280 nan 0.000 0.601 197 G N -1.902 107.014 108.800 0.193 0.000 2.612 197 G HA2 0.469 4.429 3.960 0.001 0.000 0.298 197 G HA3 0.469 4.429 3.960 0.001 0.000 0.298 197 G C 0.219 175.194 174.900 0.126 0.000 1.336 197 G CA -0.198 44.983 45.100 0.135 0.000 0.953 197 G HN 0.830 nan 8.290 nan 0.000 0.482 198 G N -1.260 107.626 108.800 0.144 0.000 2.421 198 G HA2 0.429 4.390 3.960 0.001 0.000 0.188 198 G HA3 0.429 4.390 3.960 0.001 0.000 0.188 198 G C 0.329 175.384 174.900 0.258 0.000 1.001 198 G CA 1.020 46.215 45.100 0.158 0.000 0.693 198 G HN 2.232 nan 8.290 nan 0.000 0.479 199 A N -1.304 121.672 122.820 0.259 0.000 2.557 199 A HA 0.838 5.159 4.320 0.001 0.000 0.292 199 A C -1.543 176.125 177.584 0.140 0.000 1.139 199 A CA 0.068 52.255 52.037 0.251 0.000 0.665 199 A CB 1.374 20.596 19.000 0.370 0.000 1.285 199 A HN 1.331 nan 8.150 nan 0.000 0.433 200 V N 0.680 120.641 119.914 0.078 0.000 2.380 200 V HA 0.641 4.762 4.120 0.001 0.000 0.272 200 V C -0.690 175.324 176.094 -0.134 0.000 1.011 200 V CA -0.276 62.017 62.300 -0.010 0.000 0.826 200 V CB 0.441 32.321 31.823 0.094 0.000 1.040 200 V HN 1.378 nan 8.190 nan 0.000 0.441 201 V N 3.319 123.074 119.914 -0.265 0.000 3.177 201 V HA 0.841 4.962 4.120 0.001 0.000 0.287 201 V C -0.977 174.898 176.094 -0.364 0.000 1.465 201 V CA -0.036 62.011 62.300 -0.423 0.000 1.020 201 V CB 2.565 33.802 31.823 -0.977 0.000 1.152 201 V HN 0.950 nan 8.190 nan 0.000 0.448 202 A N 3.811 126.455 122.820 -0.293 0.000 2.294 202 A HA 0.671 4.992 4.320 0.001 0.000 0.316 202 A C -0.230 177.245 177.584 -0.182 0.000 1.359 202 A CA -0.166 51.754 52.037 -0.195 0.000 0.956 202 A CB -0.224 18.749 19.000 -0.045 0.000 1.155 202 A HN 0.976 nan 8.150 nan 0.000 0.544 203 N N 2.123 120.691 118.700 -0.219 0.000 2.434 203 N HA 0.565 5.306 4.740 0.001 0.000 0.272 203 N C -0.774 174.626 175.510 -0.182 0.000 1.040 203 N CA -0.300 52.596 53.050 -0.257 0.000 0.956 203 N CB 0.461 38.843 38.487 -0.175 0.000 1.108 203 N HN 0.606 nan 8.380 nan 0.000 0.481 204 Y N 1.056 121.219 120.300 -0.229 0.000 2.602 204 Y HA 0.736 5.287 4.550 0.001 0.000 0.342 204 Y C -2.844 172.754 175.900 -0.504 0.000 1.029 204 Y CA -3.246 54.638 58.100 -0.359 0.000 1.080 204 Y CB 0.211 38.510 38.460 -0.269 0.000 1.284 204 Y HN 0.406 nan 8.280 nan 0.000 0.485 205 P HA 0.019 nan 4.420 nan 0.000 0.266 205 P C -1.248 175.736 177.300 -0.526 0.000 1.193 205 P CA 0.528 63.195 63.100 -0.720 0.000 0.770 205 P CB 0.244 31.132 31.700 -1.354 0.000 0.836 206 Y N 0.499 120.666 120.300 -0.222 0.000 2.335 206 Y HA 0.098 4.649 4.550 0.001 0.000 0.323 206 Y C 1.714 177.520 175.900 -0.157 0.000 1.224 206 Y CA -0.087 57.921 58.100 -0.153 0.000 1.241 206 Y CB 0.760 39.257 38.460 0.063 0.000 1.235 206 Y HN 0.381 nan 8.280 nan 0.000 0.492 207 D N 0.610 121.047 120.400 0.062 0.000 2.213 207 D HA -0.061 4.580 4.640 0.001 0.000 0.205 207 D C 0.272 176.554 176.300 -0.030 0.000 0.961 207 D CA 1.069 55.025 54.000 -0.072 0.000 0.853 207 D CB 0.288 41.028 40.800 -0.100 0.000 0.967 207 D HN 0.346 nan 8.370 nan 0.000 0.496 208 K N 1.167 121.611 120.400 0.074 0.000 2.227 208 K HA 0.179 4.500 4.320 0.001 0.000 0.280 208 K C -0.208 176.494 176.600 0.170 0.000 1.041 208 K CA -0.227 56.117 56.287 0.095 0.000 0.905 208 K CB 1.215 33.760 32.500 0.074 0.000 1.068 208 K HN -0.217 nan 8.250 nan 0.000 0.470 209 S N 3.779 119.535 115.700 0.094 0.000 2.549 209 S HA -0.048 4.423 4.470 0.001 0.000 0.286 209 S C 1.025 175.676 174.600 0.085 0.000 1.314 209 S CA -0.425 57.820 58.200 0.074 0.000 1.062 209 S CB 0.134 63.353 63.200 0.030 0.000 0.865 209 S HN 0.594 nan 8.310 nan 0.000 0.498 210 F N 4.480 124.348 119.950 -0.136 0.000 2.269 210 F HA 0.048 4.576 4.527 0.001 0.000 0.301 210 F C 0.734 176.502 175.800 -0.055 0.000 1.082 210 F CA 1.283 59.131 58.000 -0.255 0.000 1.360 210 F CB -0.202 38.580 39.000 -0.364 0.000 1.041 210 F HN 0.792 nan 8.300 nan 0.000 0.512 222 S N 0.908 116.644 115.700 0.059 0.000 2.575 222 S HA 0.412 4.883 4.470 0.001 0.000 0.295 222 S C 0.261 174.885 174.600 0.040 0.000 1.267 222 S CA 1.106 59.330 58.200 0.041 0.000 1.074 222 S CB -0.255 62.970 63.200 0.041 0.000 0.829 222 S HN 0.969 nan 8.310 nan 0.000 0.497 223 T N 8.271 122.847 114.554 0.037 0.000 3.226 223 T HA 0.354 4.705 4.350 0.001 0.000 0.378 223 T C -2.621 172.141 174.700 0.102 0.000 1.380 223 T CA -0.878 61.253 62.100 0.052 0.000 1.396 223 T CB 1.309 70.216 68.868 0.065 0.000 1.044 223 T HN 0.507 nan 8.240 nan 0.000 0.586 224 P HA 0.250 nan 4.420 nan 0.000 0.274 224 P C 0.157 177.442 177.300 -0.025 0.000 1.237 224 P CA -0.197 62.910 63.100 0.010 0.000 0.793 224 P CB 0.798 32.514 31.700 0.026 0.000 0.977 225 T N -2.077 112.324 114.554 -0.255 0.000 2.897 225 T HA 0.392 4.743 4.350 0.001 0.000 0.278 225 T C -1.939 172.744 174.700 -0.030 0.000 0.981 225 T CA -1.992 59.906 62.100 -0.337 0.000 0.973 225 T CB 0.268 68.643 68.868 -0.822 0.000 1.092 225 T HN 0.128 nan 8.240 nan 0.000 0.543 226 P HA 0.088 nan 4.420 nan 0.000 0.226 226 P C 0.420 177.799 177.300 0.131 0.000 1.153 226 P CA 0.726 63.913 63.100 0.146 0.000 0.777 226 P CB 0.108 31.946 31.700 0.230 0.000 0.794 227 D N -1.229 119.238 120.400 0.111 0.000 2.525 227 D HA -0.005 4.636 4.640 0.001 0.000 0.229 227 D C 0.888 177.252 176.300 0.106 0.000 1.202 227 D CA 0.119 54.187 54.000 0.114 0.000 0.828 227 D CB 0.040 40.888 40.800 0.079 0.000 1.008 227 D HN 0.112 nan 8.370 nan 0.000 0.493 228 D N 1.563 121.996 120.400 0.055 0.000 2.133 228 D HA -0.200 4.441 4.640 0.001 0.000 0.192 228 D C 1.871 178.146 176.300 -0.041 0.000 1.001 228 D CA 1.439 55.444 54.000 0.008 0.000 0.844 228 D CB 0.383 41.187 40.800 0.005 0.000 0.944 228 D HN 0.060 nan 8.370 nan 0.000 0.447 229 K N -0.632 119.760 120.400 -0.013 0.000 2.063 229 K HA -0.148 4.173 4.320 0.001 0.000 0.208 229 K C 2.084 178.653 176.600 -0.053 0.000 1.048 229 K CA 0.900 57.169 56.287 -0.029 0.000 0.928 229 K CB -0.286 32.220 32.500 0.009 0.000 0.713 229 K HN 0.176 nan 8.250 nan 0.000 0.442 230 L N 0.469 121.668 121.223 -0.041 0.000 2.017 230 L HA -0.119 4.222 4.340 0.001 0.000 0.208 230 L C 1.959 178.737 176.870 -0.153 0.000 1.073 230 L CA 1.661 56.447 54.840 -0.090 0.000 0.745 230 L CB -0.542 41.461 42.059 -0.093 0.000 0.894 230 L HN 0.006 nan 8.230 nan 0.000 0.432 231 F N 0.092 119.937 119.950 -0.176 0.000 2.161 231 F HA -0.232 4.296 4.527 0.001 0.000 0.300 231 F C 2.659 178.175 175.800 -0.473 0.000 1.089 231 F CA 1.727 59.553 58.000 -0.290 0.000 1.282 231 F CB -0.613 38.142 39.000 -0.409 0.000 1.010 231 F HN 0.246 nan 8.300 nan 0.000 0.485 232 Q N -0.223 119.338 119.800 -0.399 0.000 2.084 232 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 232 Q C 2.399 178.313 176.000 -0.143 0.000 0.978 232 Q CA 1.273 56.815 55.803 -0.434 0.000 0.844 232 Q CB -0.258 28.303 28.738 -0.295 0.000 0.898 232 Q HN 0.257 nan 8.270 nan 0.000 0.426 233 K N 1.207 121.552 120.400 -0.090 0.000 2.025 233 K HA -0.136 4.185 4.320 0.001 0.000 0.207 233 K C 2.026 178.639 176.600 0.023 0.000 1.049 233 K CA 0.970 57.237 56.287 -0.033 0.000 0.933 233 K CB -0.198 32.276 32.500 -0.043 0.000 0.714 233 K HN 0.209 nan 8.250 nan 0.000 0.438 234 L N 0.600 121.840 121.223 0.028 0.000 2.012 234 L HA -0.195 4.146 4.340 0.001 0.000 0.210 234 L C 2.722 179.753 176.870 0.268 0.000 1.073 234 L CA 1.438 56.361 54.840 0.138 0.000 0.748 234 L CB -0.603 41.540 42.059 0.140 0.000 0.891 234 L HN 0.209 nan 8.230 nan 0.000 0.431 235 A N 0.045 122.982 122.820 0.194 0.000 1.877 235 A HA -0.214 4.107 4.320 0.001 0.000 0.216 235 A C 2.331 180.050 177.584 0.225 0.000 1.186 235 A CA 1.683 53.844 52.037 0.208 0.000 0.620 235 A CB -0.360 18.755 19.000 0.191 0.000 0.822 235 A HN 0.312 nan 8.150 nan 0.000 0.443 236 K N -0.440 120.073 120.400 0.188 0.000 2.097 236 K HA -0.064 4.256 4.320 0.001 0.000 0.206 236 K C 1.869 178.643 176.600 0.290 0.000 1.049 236 K CA 1.279 57.724 56.287 0.264 0.000 0.933 236 K CB -0.378 32.211 32.500 0.148 0.000 0.717 236 K HN 0.296 nan 8.250 nan 0.000 0.442 237 V N 0.623 120.664 119.914 0.211 0.000 2.287 237 V HA -0.293 3.828 4.120 0.001 0.000 0.248 237 V C 2.024 178.256 176.094 0.230 0.000 1.053 237 V CA 1.833 64.247 62.300 0.190 0.000 1.027 237 V CB -0.502 31.421 31.823 0.167 0.000 0.646 237 V HN 0.283 nan 8.190 nan 0.000 0.447 238 Y N 0.486 120.911 120.300 0.208 0.000 2.163 238 Y HA -0.215 4.335 4.550 0.001 0.000 0.288 238 Y C 2.948 178.916 175.900 0.114 0.000 1.136 238 Y CA 1.870 60.060 58.100 0.151 0.000 1.147 238 Y CB -0.453 38.044 38.460 0.062 0.000 0.987 238 Y HN 0.225 nan 8.280 nan 0.000 0.509 239 S N -0.802 115.086 115.700 0.313 0.000 2.365 239 S HA -0.281 4.190 4.470 0.001 0.000 0.225 239 S C 1.868 176.569 174.600 0.169 0.000 1.039 239 S CA 1.904 60.223 58.200 0.197 0.000 1.033 239 S CB -0.764 62.529 63.200 0.154 0.000 0.887 239 S HN 0.592 nan 8.310 nan 0.000 0.447 240 Y N 1.030 121.407 120.300 0.129 0.000 2.516 240 Y HA 0.286 4.837 4.550 0.001 0.000 0.291 240 Y C 2.436 178.262 175.900 -0.125 0.000 1.131 240 Y CA 0.583 58.670 58.100 -0.023 0.000 1.281 240 Y CB -0.335 38.064 38.460 -0.101 0.000 1.013 240 Y HN 0.398 nan 8.280 nan 0.000 0.554 241 A N -1.464 121.366 122.820 0.017 0.000 2.081 241 A HA -0.059 4.262 4.320 0.001 0.000 0.214 241 A C 0.983 178.462 177.584 -0.174 0.000 1.158 241 A CA 0.064 52.036 52.037 -0.108 0.000 0.724 241 A CB -0.597 18.310 19.000 -0.156 0.000 0.826 241 A HN 0.369 nan 8.150 nan 0.000 0.463 242 H N -0.196 118.722 119.070 -0.254 0.000 2.707 242 H HA 0.197 4.753 4.556 0.001 0.000 0.359 242 H C 1.567 176.780 175.328 -0.191 0.000 1.113 242 H CA 0.684 56.530 56.048 -0.338 0.000 1.422 242 H CB 1.149 30.719 29.762 -0.320 0.000 1.443 242 H HN 0.111 nan 8.280 nan 0.000 0.591 243 G N 2.911 111.075 108.800 -1.059 0.000 2.450 243 G HA2 -0.280 3.681 3.960 0.001 0.000 0.220 243 G HA3 -0.280 3.681 3.960 0.001 0.000 0.220 243 G C 0.695 175.631 174.900 0.060 0.000 1.130 243 G CA 0.949 45.742 45.100 -0.511 0.000 0.760 243 G HN 0.881 nan 8.290 nan 0.000 0.557 244 W N -3.551 117.802 121.300 0.088 0.000 1.231 244 W HA 0.489 5.150 4.660 0.001 0.000 0.192 244 W C 1.528 177.910 176.519 -0.227 0.000 0.744 244 W CA -0.414 56.821 57.345 -0.184 0.000 0.890 244 W CB -0.246 29.167 29.460 -0.079 0.000 0.865 244 W HN -0.003 nan 8.180 nan 0.000 0.440 245 M N 1.323 120.910 119.600 -0.021 0.000 2.099 245 M HA -0.060 4.421 4.480 0.001 0.000 0.262 245 M C 2.159 178.330 176.300 -0.216 0.000 1.067 245 M CA 2.494 57.680 55.300 -0.190 0.000 1.124 245 M CB -0.376 32.006 32.600 -0.363 0.000 1.353 245 M HN 0.200 nan 8.290 nan 0.000 0.410 246 F N 0.163 119.990 119.950 -0.204 0.000 2.373 246 F HA -0.165 4.363 4.527 0.001 0.000 0.300 246 F C 1.920 177.598 175.800 -0.203 0.000 1.080 246 F CA 0.601 58.324 58.000 -0.463 0.000 1.417 246 F CB -1.299 37.055 39.000 -1.077 0.000 1.070 246 F HN 0.188 nan 8.300 nan 0.000 0.546 247 Q N 1.462 120.836 119.800 -0.710 0.000 2.135 247 Q HA -0.052 4.289 4.340 0.001 0.000 0.204 247 Q C 2.403 178.437 176.000 0.057 0.000 0.981 247 Q CA 1.600 57.236 55.803 -0.277 0.000 0.856 247 Q CB -1.058 27.545 28.738 -0.225 0.000 0.902 247 Q HN 0.766 nan 8.270 nan 0.000 0.425 248 G N -1.193 107.601 108.800 -0.011 0.000 2.253 248 G HA2 -0.223 3.738 3.960 0.001 0.000 0.251 248 G HA3 -0.223 3.738 3.960 0.001 0.000 0.251 248 G C -0.312 174.600 174.900 0.020 0.000 0.998 248 G CA 0.234 45.289 45.100 -0.076 0.000 0.621 248 G HN 0.302 nan 8.290 nan 0.000 0.524 249 W N 2.532 123.909 121.300 0.128 0.000 2.322 249 W HA 0.678 5.339 4.660 0.001 0.000 0.321 249 W C -0.560 176.003 176.519 0.074 0.000 0.991 249 W CA -0.609 56.825 57.345 0.148 0.000 1.448 249 W CB 0.440 29.982 29.460 0.136 0.000 1.239 249 W HN 0.057 nan 8.180 nan 0.000 0.399 250 N N 2.552 121.406 118.700 0.257 0.000 2.324 250 N HA 0.171 4.912 4.740 0.001 0.000 0.285 250 N C -0.019 175.599 175.510 0.180 0.000 1.076 250 N CA -0.220 52.959 53.050 0.215 0.000 0.864 250 N CB 1.889 40.498 38.487 0.204 0.000 1.632 250 N HN 0.414 nan 8.380 nan 0.000 0.478 251 c N 0.748 119.451 118.600 0.171 0.000 4.297 251 c HA -0.162 4.409 4.570 0.001 0.000 0.290 251 c C 1.475 175.653 174.090 0.146 0.000 1.444 251 c CA 0.671 57.093 56.329 0.156 0.000 1.982 251 c CB -2.275 40.341 42.510 0.176 0.000 1.276 251 c HN 1.200 nan 8.230 nan 0.000 0.797 252 G N -0.594 108.312 108.800 0.177 0.000 2.179 252 G HA2 -0.195 3.766 3.960 0.001 0.000 0.260 252 G HA3 -0.195 3.766 3.960 0.001 0.000 0.260 252 G C -0.381 174.557 174.900 0.063 0.000 0.977 252 G CA 0.550 45.752 45.100 0.171 0.000 0.641 252 G HN 0.692 nan 8.290 nan 0.000 0.533 253 D N -0.709 119.674 120.400 -0.029 0.000 2.229 253 D HA 0.558 5.199 4.640 0.001 0.000 0.249 253 D C -0.726 175.253 176.300 -0.536 0.000 1.027 253 D CA -0.154 53.660 54.000 -0.311 0.000 0.923 253 D CB 1.537 42.138 40.800 -0.332 0.000 1.174 253 D HN 0.133 nan 8.370 nan 0.000 0.443 254 Y N 1.525 121.238 120.300 -0.978 0.000 2.326 254 Y HA 0.411 4.962 4.550 0.001 0.000 0.331 254 Y C -1.663 173.668 175.900 -0.948 0.000 0.962 254 Y CA -1.082 56.401 58.100 -1.029 0.000 1.167 254 Y CB 0.557 38.278 38.460 -1.232 0.000 1.148 254 Y HN 0.191 nan 8.280 nan 0.000 0.463 255 F N 7.953 127.255 119.950 -1.079 0.000 2.496 255 F HA 0.465 4.993 4.527 0.001 0.000 0.341 255 F C -2.316 172.964 175.800 -0.867 0.000 1.134 255 F CA -2.399 55.114 58.000 -0.812 0.000 0.968 255 F CB 1.658 40.337 39.000 -0.536 0.000 1.205 255 F HN 0.441 nan 8.300 nan 0.000 0.436 256 P HA 0.011 nan 4.420 nan 0.000 0.262 256 P C -0.113 177.160 177.300 -0.045 0.000 1.182 256 P CA 0.803 63.743 63.100 -0.267 0.000 0.761 256 P CB 0.413 32.083 31.700 -0.051 0.000 0.795 257 D N 2.460 122.900 120.400 0.066 0.000 2.978 257 D HA -0.185 4.456 4.640 0.001 0.000 0.205 257 D C 1.033 177.382 176.300 0.081 0.000 1.093 257 D CA 1.952 56.075 54.000 0.205 0.000 1.006 257 D CB -1.622 39.356 40.800 0.297 0.000 1.116 257 D HN 0.780 nan 8.370 nan 0.000 0.419 258 G N 0.607 109.388 108.800 -0.032 0.000 2.179 258 G HA2 -0.281 3.680 3.960 0.001 0.000 0.257 258 G HA3 -0.281 3.680 3.960 0.001 0.000 0.257 258 G C 0.398 175.233 174.900 -0.108 0.000 1.010 258 G CA 0.980 46.033 45.100 -0.077 0.000 0.736 258 G HN 0.848 nan 8.290 nan 0.000 0.513 259 I N -3.873 116.653 120.570 -0.074 0.000 3.145 259 I HA 0.992 5.163 4.170 0.001 0.000 0.313 259 I C -0.453 175.555 176.117 -0.181 0.000 1.122 259 I CA -0.761 60.496 61.300 -0.071 0.000 0.987 259 I CB 2.642 40.742 38.000 0.166 0.000 1.236 259 I HN 0.230 nan 8.210 nan 0.000 0.453 260 T N 1.688 116.080 114.554 -0.270 0.000 3.087 260 T HA 0.195 4.546 4.350 0.001 0.000 0.351 260 T C -1.569 172.573 174.700 -0.930 0.000 1.520 260 T CA -0.723 61.114 62.100 -0.438 0.000 1.111 260 T CB 1.385 69.884 68.868 -0.614 0.000 1.353 260 T HN 0.944 nan 8.240 nan 0.000 0.481 261 N N 2.185 120.358 118.700 -0.878 0.000 2.513 261 N HA 0.197 4.938 4.740 0.001 0.000 0.268 261 N C 1.481 176.689 175.510 -0.503 0.000 1.180 261 N CA 0.611 53.042 53.050 -1.031 0.000 0.948 261 N CB 1.401 39.641 38.487 -0.411 0.000 1.083 261 N HN 0.819 nan 8.380 nan 0.000 0.455 262 G N 3.249 111.773 108.800 -0.460 0.000 2.514 262 G HA2 -0.312 3.649 3.960 0.001 0.000 0.217 262 G HA3 -0.312 3.649 3.960 0.001 0.000 0.217 262 G C 1.406 176.172 174.900 -0.223 0.000 1.198 262 G CA 1.249 46.173 45.100 -0.295 0.000 0.780 262 G HN 0.773 nan 8.290 nan 0.000 0.565 263 A N 0.402 123.132 122.820 -0.150 0.000 1.948 263 A HA -0.112 4.209 4.320 0.001 0.000 0.220 263 A C 2.664 180.245 177.584 -0.006 0.000 1.177 263 A CA 2.636 54.633 52.037 -0.066 0.000 0.636 263 A CB -0.918 18.087 19.000 0.008 0.000 0.815 263 A HN 0.549 nan 8.150 nan 0.000 0.449 264 S N -1.992 113.710 115.700 0.004 0.000 2.382 264 S HA -0.193 4.278 4.470 0.001 0.000 0.228 264 S C 1.688 176.407 174.600 0.198 0.000 1.027 264 S CA 1.724 59.968 58.200 0.073 0.000 0.991 264 S CB -0.436 62.787 63.200 0.038 0.000 0.823 264 S HN 0.763 nan 8.310 nan 0.000 0.469 265 W N 2.124 123.410 121.300 -0.023 0.000 2.408 265 W HA 0.157 4.818 4.660 0.001 0.000 0.311 265 W C -0.012 176.639 176.519 0.221 0.000 1.190 265 W CA 1.229 58.650 57.345 0.125 0.000 1.321 265 W CB -0.388 29.118 29.460 0.077 0.000 1.143 265 W HN 0.446 nan 8.180 nan 0.000 0.501 266 Y N -2.194 118.126 120.300 0.034 0.000 2.457 266 Y HA 0.408 4.959 4.550 0.001 0.000 0.322 266 Y C -0.517 175.327 175.900 -0.093 0.000 1.218 266 Y CA -1.574 56.462 58.100 -0.108 0.000 1.116 266 Y CB -0.217 38.060 38.460 -0.304 0.000 1.335 266 Y HN -0.195 nan 8.280 nan 0.000 0.452 267 S N 4.040 119.764 115.700 0.041 0.000 2.533 267 S HA 0.511 4.982 4.470 0.001 0.000 0.282 267 S C -0.747 173.865 174.600 0.020 0.000 1.304 267 S CA -0.356 57.840 58.200 -0.006 0.000 1.063 267 S CB 0.145 63.364 63.200 0.032 0.000 0.881 267 S HN 0.841 nan 8.310 nan 0.000 0.493 268 L N 4.698 125.893 121.223 -0.047 0.000 2.470 268 L HA 0.617 4.957 4.340 0.001 0.000 0.268 268 L C -0.606 176.265 176.870 0.002 0.000 0.964 268 L CA -0.272 54.567 54.840 -0.001 0.000 0.839 268 L CB 1.962 43.980 42.059 -0.070 0.000 1.276 268 L HN 0.793 nan 8.230 nan 0.000 0.403 269 S N 2.740 118.455 115.700 0.026 0.000 2.607 269 S HA 0.613 5.084 4.470 0.001 0.000 0.303 269 S C -0.129 174.496 174.600 0.041 0.000 1.086 269 S CA -0.470 57.739 58.200 0.015 0.000 0.995 269 S CB 2.023 65.223 63.200 -0.000 0.000 1.084 269 S HN 0.775 nan 8.310 nan 0.000 0.507 270 K N -0.474 119.953 120.400 0.047 0.000 3.339 270 K HA -0.122 4.199 4.320 0.001 0.000 0.299 270 K C 0.600 177.289 176.600 0.149 0.000 1.270 270 K CA 0.681 57.028 56.287 0.100 0.000 0.875 270 K CB -2.159 30.391 32.500 0.083 0.000 1.298 270 K HN 0.959 nan 8.250 nan 0.000 0.485 271 G N 0.670 109.519 108.800 0.082 0.000 2.537 271 G HA2 0.338 4.299 3.960 0.001 0.000 0.273 271 G HA3 0.338 4.299 3.960 0.001 0.000 0.273 271 G C 0.776 175.582 174.900 -0.157 0.000 1.189 271 G CA -0.118 44.996 45.100 0.024 0.000 0.881 271 G HN 0.189 nan 8.290 nan 0.000 0.535 272 M N 0.016 119.350 119.600 -0.442 0.000 2.200 272 M HA -0.074 4.407 4.480 0.001 0.000 0.265 272 M C 2.514 178.601 176.300 -0.356 0.000 1.066 272 M CA 1.555 56.272 55.300 -0.972 0.000 1.127 272 M CB -0.208 31.815 32.600 -0.963 0.000 1.379 272 M HN 0.816 nan 8.290 nan 0.000 0.420 273 Q N 0.488 120.168 119.800 -0.199 0.000 1.985 273 Q HA -0.279 4.062 4.340 0.001 0.000 0.207 273 Q C 1.225 177.208 176.000 -0.028 0.000 0.996 273 Q CA 2.611 58.348 55.803 -0.109 0.000 0.851 273 Q CB -0.245 28.407 28.738 -0.143 0.000 0.921 273 Q HN 0.508 nan 8.270 nan 0.000 0.418 274 D N -0.297 120.105 120.400 0.004 0.000 2.178 274 D HA -0.130 4.511 4.640 0.001 0.000 0.201 274 D C 1.495 177.894 176.300 0.166 0.000 0.980 274 D CA 0.711 54.779 54.000 0.114 0.000 0.842 274 D CB -0.370 40.517 40.800 0.145 0.000 0.948 274 D HN 0.293 nan 8.370 nan 0.000 0.472 275 F N 1.686 121.626 119.950 -0.018 0.000 2.095 275 F HA -0.198 4.329 4.527 0.002 0.000 0.298 275 F C 1.964 177.819 175.800 0.091 0.000 1.104 275 F CA 1.272 59.285 58.000 0.021 0.000 1.232 275 F CB -0.191 38.773 39.000 -0.060 0.000 0.987 275 F HN -0.105 nan 8.300 nan 0.000 0.475 276 N N -0.505 118.286 118.700 0.151 0.000 2.036 276 N HA -0.300 4.441 4.740 0.001 0.000 0.195 276 N C 1.921 177.507 175.510 0.126 0.000 1.037 276 N CA 2.019 55.146 53.050 0.129 0.000 0.855 276 N CB -0.897 37.678 38.487 0.147 0.000 1.033 276 N HN 0.404 nan 8.380 nan 0.000 0.423 277 Y N 1.695 122.007 120.300 0.019 0.000 2.181 277 Y HA -0.048 4.503 4.550 0.001 0.000 0.288 277 Y C 2.248 178.200 175.900 0.087 0.000 1.146 277 Y CA 1.288 59.399 58.100 0.019 0.000 1.164 277 Y CB -0.341 38.047 38.460 -0.120 0.000 0.982 277 Y HN 0.013 nan 8.280 nan 0.000 0.515 278 L N -1.532 119.733 121.223 0.069 0.000 2.341 278 L HA -0.079 4.262 4.340 0.001 0.000 0.214 278 L C 1.809 178.600 176.870 -0.133 0.000 1.115 278 L CA 1.190 56.024 54.840 -0.009 0.000 0.820 278 L CB -0.337 41.760 42.059 0.063 0.000 0.944 278 L HN 0.214 nan 8.230 nan 0.000 0.452 279 H N -0.387 118.434 119.070 -0.414 0.000 2.654 279 H HA 0.099 4.656 4.556 0.001 0.000 0.264 279 H C 0.785 175.852 175.328 -0.434 0.000 0.954 279 H CA 0.687 56.434 56.048 -0.501 0.000 1.199 279 H CB 0.503 29.658 29.762 -1.013 0.000 1.446 279 H HN 0.271 nan 8.280 nan 0.000 0.516 280 T N -3.476 110.809 114.554 -0.447 0.000 2.716 280 T HA 0.212 4.563 4.350 0.001 0.000 0.286 280 T C 0.577 175.141 174.700 -0.228 0.000 1.052 280 T CA -0.883 60.981 62.100 -0.394 0.000 1.024 280 T CB 1.097 69.941 68.868 -0.040 0.000 1.349 280 T HN 0.052 nan 8.240 nan 0.000 0.525 281 N N -0.566 118.140 118.700 0.010 0.000 2.463 281 N HA 0.055 4.796 4.740 0.001 0.000 0.181 281 N C 0.585 176.287 175.510 0.321 0.000 1.078 281 N CA 0.121 53.282 53.050 0.185 0.000 0.902 281 N CB -0.412 38.188 38.487 0.188 0.000 0.970 281 N HN 0.633 nan 8.380 nan 0.000 0.451 282 C N 1.912 121.381 119.300 0.281 0.000 2.651 282 C HA 0.200 4.661 4.460 0.001 0.000 0.410 282 C C 0.288 175.618 174.990 0.567 0.000 1.372 282 C CA -0.590 58.627 59.018 0.333 0.000 1.707 282 C CB -2.037 25.844 27.740 0.234 0.000 2.501 282 C HN 0.203 nan 8.230 nan 0.000 0.598 283 F N 5.244 125.306 119.950 0.187 0.000 2.390 283 F HA 0.329 4.857 4.527 0.001 0.000 0.361 283 F C 0.542 176.506 175.800 0.273 0.000 1.124 283 F CA -0.273 57.894 58.000 0.279 0.000 1.149 283 F CB 0.559 39.541 39.000 -0.029 0.000 1.160 283 F HN 0.652 nan 8.300 nan 0.000 0.501 284 E N 5.779 126.247 120.200 0.447 0.000 2.238 284 E HA 0.612 4.963 4.350 0.001 0.000 0.267 284 E C -1.154 175.578 176.600 0.220 0.000 0.887 284 E CA -0.821 55.752 56.400 0.287 0.000 0.769 284 E CB 2.042 31.820 29.700 0.130 0.000 1.187 284 E HN 0.663 nan 8.360 nan 0.000 0.416 285 I N -0.416 120.254 120.570 0.166 0.000 2.846 285 I HA 0.584 4.755 4.170 0.001 0.000 0.307 285 I C -0.787 175.255 176.117 -0.126 0.000 1.053 285 I CA -0.845 60.477 61.300 0.036 0.000 1.050 285 I CB 2.430 40.508 38.000 0.129 0.000 1.239 285 I HN 0.263 nan 8.210 nan 0.000 0.439 286 T N 5.369 119.803 114.554 -0.200 0.000 2.758 286 T HA 0.540 4.890 4.350 0.001 0.000 0.285 286 T C -0.227 174.282 174.700 -0.318 0.000 0.981 286 T CA -0.359 61.555 62.100 -0.310 0.000 0.965 286 T CB 0.957 69.594 68.868 -0.385 0.000 0.927 286 T HN 0.361 nan 8.240 nan 0.000 0.448 287 L N 3.682 124.689 121.223 -0.361 0.000 2.264 287 L HA 0.373 4.714 4.340 0.001 0.000 0.287 287 L C 0.490 177.220 176.870 -0.232 0.000 1.039 287 L CA -0.738 53.865 54.840 -0.394 0.000 0.829 287 L CB 0.736 42.398 42.059 -0.661 0.000 1.211 287 L HN 0.462 nan 8.230 nan 0.000 0.427 288 E N 4.744 124.851 120.200 -0.155 0.000 2.152 288 E HA 0.180 4.531 4.350 0.001 0.000 0.285 288 E C 0.470 177.035 176.600 -0.058 0.000 1.043 288 E CA -0.093 56.305 56.400 -0.004 0.000 0.839 288 E CB 1.938 31.683 29.700 0.075 0.000 1.069 288 E HN 0.613 nan 8.360 nan 0.000 0.399 289 L N 1.359 122.585 121.223 0.004 0.000 2.664 289 L HA 0.091 4.432 4.340 0.001 0.000 0.233 289 L C 0.471 177.427 176.870 0.143 0.000 1.113 289 L CA 0.064 54.914 54.840 0.017 0.000 0.896 289 L CB 0.226 42.311 42.059 0.043 0.000 1.163 289 L HN 0.351 nan 8.230 nan 0.000 0.497 290 S N -3.530 112.268 115.700 0.163 0.000 2.558 290 S HA 0.176 4.647 4.470 0.001 0.000 0.277 290 S C 0.252 174.965 174.600 0.188 0.000 1.143 290 S CA -0.920 57.410 58.200 0.217 0.000 0.865 290 S CB 1.059 64.393 63.200 0.224 0.000 1.102 290 S HN 0.026 nan 8.310 nan 0.000 0.454 291 c N 0.982 119.697 118.600 0.190 0.000 2.429 291 c HA 0.064 4.635 4.570 0.001 0.000 0.277 291 c C 1.113 175.299 174.090 0.161 0.000 1.262 291 c CA 0.866 57.301 56.329 0.175 0.000 1.733 291 c CB -1.204 41.400 42.510 0.157 0.000 2.010 291 c HN 0.926 nan 8.230 nan 0.000 0.483 292 D N 0.661 121.154 120.400 0.156 0.000 2.339 292 D HA 0.108 4.749 4.640 0.001 0.000 0.241 292 D C 0.859 177.254 176.300 0.158 0.000 1.183 292 D CA 0.109 54.202 54.000 0.154 0.000 0.859 292 D CB 0.619 41.513 40.800 0.155 0.000 1.067 292 D HN 0.340 nan 8.370 nan 0.000 0.484 293 K N 2.474 122.958 120.400 0.140 0.000 2.097 293 K HA -0.113 4.207 4.320 0.001 0.000 0.206 293 K C 0.702 177.402 176.600 0.167 0.000 1.049 293 K CA 0.779 57.139 56.287 0.121 0.000 0.933 293 K CB 0.199 32.733 32.500 0.058 0.000 0.717 293 K HN 0.376 nan 8.250 nan 0.000 0.442 294 F N 2.592 122.583 119.950 0.070 0.000 2.550 294 F HA 0.235 4.763 4.527 0.001 0.000 0.348 294 F C -2.368 173.506 175.800 0.124 0.000 1.219 294 F CA -2.842 55.200 58.000 0.071 0.000 1.203 294 F CB 0.985 39.968 39.000 -0.029 0.000 1.436 294 F HN -0.151 nan 8.300 nan 0.000 0.541 295 P HA 0.089 nan 4.420 nan 0.000 0.269 295 P C -2.699 174.851 177.300 0.416 0.000 1.215 295 P CA -1.048 62.234 63.100 0.303 0.000 0.780 295 P CB 0.204 32.038 31.700 0.223 0.000 0.898 296 P HA 0.093 nan 4.420 nan 0.000 0.272 296 P C 0.790 178.221 177.300 0.217 0.000 1.223 296 P CA 0.083 63.359 63.100 0.294 0.000 0.784 296 P CB 0.917 32.719 31.700 0.170 0.000 0.923 297 E N 1.056 121.356 120.200 0.166 0.000 2.171 297 E HA -0.213 4.138 4.350 0.001 0.000 0.197 297 E C 1.565 178.186 176.600 0.036 0.000 0.997 297 E CA 1.199 57.592 56.400 -0.012 0.000 0.810 297 E CB 0.021 29.721 29.700 -0.001 0.000 0.738 297 E HN 0.619 nan 8.360 nan 0.000 0.467 298 E N 0.764 121.000 120.200 0.060 0.000 2.515 298 E HA -0.168 4.183 4.350 0.001 0.000 0.201 298 E C 0.884 177.500 176.600 0.026 0.000 1.071 298 E CA 0.815 57.240 56.400 0.042 0.000 0.880 298 E CB -0.008 29.716 29.700 0.039 0.000 0.828 298 E HN 0.400 nan 8.360 nan 0.000 0.540 299 E N 0.291 120.519 120.200 0.046 0.000 2.489 299 E HA 0.180 4.531 4.350 0.001 0.000 0.204 299 E C 1.965 178.599 176.600 0.056 0.000 1.006 299 E CA -0.235 56.191 56.400 0.044 0.000 0.936 299 E CB 0.258 30.002 29.700 0.073 0.000 1.002 299 E HN 0.181 nan 8.360 nan 0.000 0.488 300 L N 1.106 122.366 121.223 0.061 0.000 2.042 300 L HA -0.245 4.096 4.340 0.001 0.000 0.210 300 L C 2.755 179.659 176.870 0.056 0.000 1.076 300 L CA 1.542 56.452 54.840 0.118 0.000 0.749 300 L CB -0.338 41.819 42.059 0.163 0.000 0.893 300 L HN 0.201 nan 8.230 nan 0.000 0.432 301 Q N 0.144 119.777 119.800 -0.279 0.000 2.079 301 Q HA -0.232 4.109 4.340 0.001 0.000 0.200 301 Q C 2.443 178.287 176.000 -0.259 0.000 0.974 301 Q CA 1.376 56.689 55.803 -0.816 0.000 0.840 301 Q CB -0.023 28.077 28.738 -1.064 0.000 0.898 301 Q HN 0.268 nan 8.270 nan 0.000 0.430 302 R N -0.027 120.406 120.500 -0.112 0.000 2.081 302 R HA -0.149 4.192 4.340 0.001 0.000 0.235 302 R C 1.916 178.299 176.300 0.139 0.000 1.131 302 R CA 1.474 57.574 56.100 -0.001 0.000 0.960 302 R CB 0.012 30.311 30.300 -0.001 0.000 0.856 302 R HN 0.344 nan 8.270 nan 0.000 0.436 303 E N -0.027 120.285 120.200 0.187 0.000 2.051 303 E HA -0.252 4.099 4.350 0.001 0.000 0.192 303 E C 1.626 178.339 176.600 0.188 0.000 0.991 303 E CA 1.093 57.660 56.400 0.278 0.000 0.799 303 E CB -0.517 29.346 29.700 0.272 0.000 0.748 303 E HN 0.538 nan 8.360 nan 0.000 0.449 304 W N 1.568 122.879 121.300 0.019 0.000 2.333 304 W HA -0.194 4.467 4.660 0.002 0.000 0.316 304 W C 1.730 178.202 176.519 -0.079 0.000 1.215 304 W CA 0.989 58.337 57.345 0.004 0.000 1.278 304 W CB -0.347 29.194 29.460 0.134 0.000 1.154 304 W HN 0.007 nan 8.180 nan 0.000 0.486 305 L N 1.036 122.045 121.223 -0.357 0.000 2.265 305 L HA -0.081 4.259 4.340 0.001 0.000 0.215 305 L C 2.638 179.271 176.870 -0.395 0.000 1.117 305 L CA 1.345 55.895 54.840 -0.484 0.000 0.782 305 L CB -1.271 40.655 42.059 -0.223 0.000 0.914 305 L HN 0.130 nan 8.230 nan 0.000 0.441 306 G N -1.428 107.207 108.800 -0.276 0.000 2.880 306 G HA2 -0.086 3.875 3.960 0.001 0.000 0.209 306 G HA3 -0.086 3.875 3.960 0.001 0.000 0.209 306 G C 1.306 175.786 174.900 -0.701 0.000 1.157 306 G CA -0.039 44.800 45.100 -0.435 0.000 0.779 306 G HN 0.278 nan 8.290 nan 0.000 0.539 307 N N 0.514 118.909 118.700 -0.508 0.000 2.460 307 N HA -0.008 4.732 4.740 0.001 0.000 0.193 307 N C 2.113 177.351 175.510 -0.453 0.000 1.080 307 N CA 0.545 53.367 53.050 -0.379 0.000 0.869 307 N CB 0.251 38.690 38.487 -0.079 0.000 1.201 307 N HN 0.463 nan 8.380 nan 0.000 0.457 308 K N 1.437 121.368 120.400 -0.783 0.000 2.074 308 K HA -0.199 4.122 4.320 0.001 0.000 0.209 308 K C 1.699 178.005 176.600 -0.491 0.000 1.048 308 K CA 1.572 57.318 56.287 -0.903 0.000 0.926 308 K CB -0.111 31.323 32.500 -1.776 0.000 0.713 308 K HN -0.078 nan 8.250 nan 0.000 0.444 309 E N 1.385 121.329 120.200 -0.427 0.000 2.077 309 E HA -0.111 4.240 4.350 0.001 0.000 0.193 309 E C 1.987 178.458 176.600 -0.215 0.000 0.989 309 E CA 1.657 57.906 56.400 -0.252 0.000 0.800 309 E CB -0.335 29.228 29.700 -0.228 0.000 0.746 309 E HN 0.432 nan 8.360 nan 0.000 0.452 310 A N 0.457 123.065 122.820 -0.353 0.000 1.898 310 A HA -0.097 4.224 4.320 0.001 0.000 0.216 310 A C 2.331 179.781 177.584 -0.224 0.000 1.181 310 A CA 1.343 53.068 52.037 -0.519 0.000 0.620 310 A CB -0.731 17.540 19.000 -1.216 0.000 0.819 310 A HN 0.344 nan 8.150 nan 0.000 0.442 311 L N -0.313 120.880 121.223 -0.050 0.000 2.083 311 L HA -0.189 4.152 4.340 0.001 0.000 0.209 311 L C 2.359 179.452 176.870 0.371 0.000 1.083 311 L CA 0.793 55.809 54.840 0.292 0.000 0.752 311 L CB -0.459 41.686 42.059 0.144 0.000 0.899 311 L HN 0.328 nan 8.230 nan 0.000 0.433 312 I N -0.461 120.222 120.570 0.187 0.000 2.233 312 I HA -0.228 3.943 4.170 0.001 0.000 0.243 312 I C 2.566 178.783 176.117 0.166 0.000 1.093 312 I CA 1.403 62.819 61.300 0.193 0.000 1.380 312 I CB -1.175 36.916 38.000 0.152 0.000 1.067 312 I HN 0.384 nan 8.210 nan 0.000 0.413 313 Q N -0.321 119.547 119.800 0.114 0.000 2.124 313 Q HA -0.234 4.107 4.340 0.001 0.000 0.202 313 Q C 2.252 178.345 176.000 0.155 0.000 0.977 313 Q CA 1.534 57.394 55.803 0.095 0.000 0.850 313 Q CB -0.313 28.450 28.738 0.041 0.000 0.901 313 Q HN 0.402 nan 8.270 nan 0.000 0.429 314 F N 1.279 121.315 119.950 0.144 0.000 2.102 314 F HA -0.179 4.349 4.527 0.001 0.000 0.298 314 F C 1.820 177.670 175.800 0.083 0.000 1.105 314 F CA 1.189 59.305 58.000 0.192 0.000 1.239 314 F CB -0.151 39.100 39.000 0.419 0.000 0.991 314 F HN -0.049 nan 8.300 nan 0.000 0.474 315 L N -0.018 121.265 121.223 0.100 0.000 2.046 315 L HA -0.209 4.132 4.340 0.001 0.000 0.208 315 L C 2.262 179.048 176.870 -0.140 0.000 1.077 315 L CA 1.648 56.429 54.840 -0.098 0.000 0.747 315 L CB -0.832 41.246 42.059 0.031 0.000 0.896 315 L HN 0.168 nan 8.230 nan 0.000 0.432 316 E N -0.388 119.798 120.200 -0.022 0.000 2.265 316 E HA -0.215 4.135 4.350 0.001 0.000 0.196 316 E C 2.084 178.651 176.600 -0.056 0.000 0.996 316 E CA 0.489 56.909 56.400 0.033 0.000 0.832 316 E CB -0.007 29.730 29.700 0.062 0.000 0.756 316 E HN 0.444 nan 8.360 nan 0.000 0.491 317 Q N 0.285 119.978 119.800 -0.178 0.000 2.364 317 Q HA -0.088 4.253 4.340 0.001 0.000 0.207 317 Q C 2.166 177.986 176.000 -0.300 0.000 0.970 317 Q CA 0.478 56.144 55.803 -0.229 0.000 0.888 317 Q CB -0.032 28.513 28.738 -0.320 0.000 0.951 317 Q HN 0.221 nan 8.270 nan 0.000 0.469 318 V N 0.990 120.660 119.914 -0.408 0.000 2.759 318 V HA -0.146 3.975 4.120 0.001 0.000 0.256 318 V C 0.656 176.482 176.094 -0.446 0.000 1.080 318 V CA 1.047 63.060 62.300 -0.478 0.000 1.101 318 V CB -0.337 31.139 31.823 -0.579 0.000 0.698 318 V HN 0.325 nan 8.190 nan 0.000 0.477 319 H N 2.915 121.910 119.070 -0.125 0.000 2.680 319 H HA 0.391 4.948 4.556 0.001 0.000 0.224 319 H C 0.234 175.519 175.328 -0.072 0.000 1.866 319 H CA 0.073 56.074 56.048 -0.079 0.000 1.302 319 H CB -0.382 29.344 29.762 -0.060 0.000 1.709 319 H HN 0.732 nan 8.280 nan 0.000 0.537 320 Q N -0.732 119.057 119.800 -0.017 0.000 2.522 320 Q HA 0.514 4.855 4.340 0.001 0.000 0.285 320 Q C -0.096 175.871 176.000 -0.054 0.000 0.982 320 Q CA -0.674 55.111 55.803 -0.030 0.000 0.805 320 Q CB 2.246 30.951 28.738 -0.054 0.000 1.457 320 Q HN 0.366 nan 8.270 nan 0.000 0.394 321 G N 1.188 109.961 108.800 -0.045 0.000 2.578 321 G HA2 -0.127 3.834 3.960 0.001 0.000 0.232 321 G HA3 -0.127 3.834 3.960 0.001 0.000 0.232 321 G C -0.546 174.323 174.900 -0.051 0.000 1.176 321 G CA -0.145 44.914 45.100 -0.067 0.000 0.968 321 G HN 1.482 nan 8.290 nan 0.000 0.583 322 I N -0.990 119.543 120.570 -0.061 0.000 3.042 322 I HA 0.974 5.144 4.170 0.001 0.000 0.310 322 I C -0.618 175.405 176.117 -0.156 0.000 1.117 322 I CA -0.800 60.465 61.300 -0.058 0.000 1.003 322 I CB 2.438 40.449 38.000 0.020 0.000 1.228 322 I HN 1.169 nan 8.210 nan 0.000 0.443 323 K N 2.459 122.667 120.400 -0.320 0.000 2.597 323 K HA 0.890 5.211 4.320 0.001 0.000 0.282 323 K C -0.990 175.146 176.600 -0.774 0.000 0.975 323 K CA -0.698 55.130 56.287 -0.767 0.000 0.867 323 K CB 1.977 34.151 32.500 -0.544 0.000 1.465 323 K HN 1.181 nan 8.250 nan 0.000 0.417 324 G N 0.638 108.766 108.800 -1.121 0.000 2.335 324 G HA2 0.382 4.342 3.960 0.001 0.000 0.291 324 G HA3 0.382 4.342 3.960 0.001 0.000 0.291 324 G C -1.700 173.071 174.900 -0.215 0.000 1.261 324 G CA -0.989 43.839 45.100 -0.453 0.000 0.871 324 G HN 0.342 nan 8.290 nan 0.000 0.491 325 M N 0.214 119.863 119.600 0.081 0.000 2.598 325 M HA 0.658 5.139 4.480 0.001 0.000 0.317 325 M C -0.590 175.872 176.300 0.270 0.000 1.179 325 M CA -0.976 54.413 55.300 0.148 0.000 0.936 325 M CB 1.548 34.191 32.600 0.070 0.000 1.713 325 M HN 0.288 nan 8.290 nan 0.000 0.460 326 V N 4.035 124.064 119.914 0.191 0.000 2.378 326 V HA 0.541 4.662 4.120 0.001 0.000 0.288 326 V C -0.309 175.820 176.094 0.058 0.000 1.016 326 V CA -0.613 61.765 62.300 0.129 0.000 0.840 326 V CB 1.723 33.533 31.823 -0.021 0.000 0.994 326 V HN 0.683 nan 8.190 nan 0.000 0.431 327 L N 4.135 125.414 121.223 0.094 0.000 2.334 327 L HA 0.654 4.995 4.340 0.001 0.000 0.273 327 L C 0.047 176.922 176.870 0.008 0.000 1.013 327 L CA -0.856 54.038 54.840 0.089 0.000 0.816 327 L CB 1.913 44.101 42.059 0.215 0.000 1.278 327 L HN 0.720 nan 8.230 nan 0.000 0.431 328 D N 0.445 120.818 120.400 -0.045 0.000 2.478 328 D HA -0.005 4.636 4.640 0.001 0.000 0.274 328 D C 0.886 177.205 176.300 0.031 0.000 1.234 328 D CA -0.507 53.434 54.000 -0.099 0.000 1.069 328 D CB 0.300 41.071 40.800 -0.048 0.000 1.113 328 D HN 0.553 nan 8.370 nan 0.000 0.571 329 Q N -0.278 119.588 119.800 0.110 0.000 2.291 329 Q HA -0.169 4.172 4.340 0.001 0.000 0.206 329 Q C 0.127 176.049 176.000 -0.131 0.000 0.976 329 Q CA 1.279 57.095 55.803 0.022 0.000 0.875 329 Q CB -0.574 28.185 28.738 0.034 0.000 0.927 329 Q HN 0.457 nan 8.270 nan 0.000 0.450 330 N N -0.366 118.285 118.700 -0.082 0.000 2.270 330 N HA 0.053 4.794 4.740 0.001 0.000 0.198 330 N C -0.514 175.013 175.510 0.029 0.000 1.117 330 N CA 0.108 53.127 53.050 -0.051 0.000 0.845 330 N CB 0.110 38.618 38.487 0.036 0.000 0.980 330 N HN 0.296 nan 8.380 nan 0.000 0.486 331 Y N -1.280 119.073 120.300 0.087 0.000 4.729 331 Y HA -0.262 4.289 4.550 0.001 0.000 0.239 331 Y C 0.077 175.993 175.900 0.026 0.000 1.043 331 Y CA -0.011 58.105 58.100 0.027 0.000 2.045 331 Y CB -2.072 36.357 38.460 -0.053 0.000 1.599 331 Y HN 0.105 nan 8.280 nan 0.000 0.655 332 N N 1.739 120.511 118.700 0.120 0.000 2.515 332 N HA 0.161 4.902 4.740 0.001 0.000 0.279 332 N C -0.028 175.512 175.510 0.049 0.000 1.164 332 N CA -0.469 52.627 53.050 0.076 0.000 0.982 332 N CB 0.437 38.955 38.487 0.051 0.000 1.170 332 N HN 0.162 nan 8.380 nan 0.000 0.474 333 N N 0.835 119.557 118.700 0.037 0.000 2.412 333 N HA -0.006 4.734 4.740 0.001 0.000 0.254 333 N C -0.483 175.016 175.510 -0.018 0.000 1.232 333 N CA 0.025 53.089 53.050 0.023 0.000 0.880 333 N CB 0.510 39.017 38.487 0.033 0.000 1.076 333 N HN 0.354 nan 8.380 nan 0.000 0.458 334 L N 2.006 123.202 121.223 -0.045 0.000 2.318 334 L HA 0.485 4.826 4.340 0.001 0.000 0.277 334 L C -0.242 176.578 176.870 -0.083 0.000 1.008 334 L CA -0.668 54.107 54.840 -0.108 0.000 0.846 334 L CB 0.826 42.750 42.059 -0.226 0.000 1.220 334 L HN 0.601 nan 8.230 nan 0.000 0.423 335 A N 3.632 126.410 122.820 -0.070 0.000 2.322 335 A HA 0.482 4.803 4.320 0.001 0.000 0.269 335 A C 0.694 178.225 177.584 -0.088 0.000 1.094 335 A CA 0.196 52.197 52.037 -0.060 0.000 0.807 335 A CB -0.123 18.846 19.000 -0.052 0.000 1.047 335 A HN 0.947 nan 8.150 nan 0.000 0.487 336 N N -1.523 117.120 118.700 -0.095 0.000 2.782 336 N HA -0.176 4.565 4.740 0.001 0.000 0.251 336 N C 0.181 175.602 175.510 -0.148 0.000 1.101 336 N CA 0.297 53.269 53.050 -0.131 0.000 0.764 336 N CB -1.395 37.018 38.487 -0.122 0.000 1.122 336 N HN 1.106 nan 8.380 nan 0.000 0.561 337 A N 0.070 122.794 122.820 -0.162 0.000 2.366 337 A HA 0.559 4.880 4.320 0.001 0.000 0.249 337 A C 0.528 177.964 177.584 -0.248 0.000 1.084 337 A CA -0.064 51.847 52.037 -0.211 0.000 0.794 337 A CB 0.726 19.578 19.000 -0.247 0.000 1.034 337 A HN 0.083 nan 8.150 nan 0.000 0.491 338 V N 2.097 121.845 119.914 -0.276 0.000 2.384 338 V HA 0.358 4.479 4.120 0.001 0.000 0.287 338 V C -0.734 175.112 176.094 -0.413 0.000 1.020 338 V CA -0.149 61.956 62.300 -0.324 0.000 0.850 338 V CB 0.993 32.678 31.823 -0.229 0.000 0.987 338 V HN 0.623 nan 8.190 nan 0.000 0.436 339 I N 4.755 125.048 120.570 -0.461 0.000 2.362 339 I HA 0.522 4.693 4.170 0.001 0.000 0.289 339 I C 0.351 176.266 176.117 -0.335 0.000 0.994 339 I CA 0.325 61.310 61.300 -0.526 0.000 1.158 339 I CB 1.963 39.532 38.000 -0.719 0.000 1.315 339 I HN 0.720 nan 8.210 nan 0.000 0.451 340 S N 5.293 120.834 115.700 -0.265 0.000 2.536 340 S HA 0.859 5.329 4.470 0.001 0.000 0.298 340 S C -0.717 173.844 174.600 -0.066 0.000 1.083 340 S CA -0.795 57.321 58.200 -0.139 0.000 0.995 340 S CB 1.922 65.059 63.200 -0.106 0.000 1.058 340 S HN 0.218 nan 8.310 nan 0.000 0.488 341 V N 2.415 122.327 119.914 -0.004 0.000 2.384 341 V HA 0.417 4.538 4.120 0.001 0.000 0.287 341 V C 0.257 176.411 176.094 0.100 0.000 1.020 341 V CA -0.736 61.597 62.300 0.055 0.000 0.850 341 V CB 1.474 33.317 31.823 0.033 0.000 0.987 341 V HN 1.034 nan 8.190 nan 0.000 0.436 342 S N 3.464 119.233 115.700 0.115 0.000 2.563 342 S HA 0.360 4.831 4.470 0.001 0.000 0.294 342 S C 1.356 176.033 174.600 0.129 0.000 1.279 342 S CA 0.831 59.093 58.200 0.103 0.000 1.069 342 S CB 0.490 63.744 63.200 0.090 0.000 0.828 342 S HN 1.623 nan 8.310 nan 0.000 0.497 343 G N 2.423 111.282 108.800 0.099 0.000 2.217 343 G HA2 -0.232 3.729 3.960 0.001 0.000 0.246 343 G HA3 -0.232 3.729 3.960 0.001 0.000 0.246 343 G C 0.037 175.010 174.900 0.121 0.000 0.990 343 G CA -0.063 45.097 45.100 0.100 0.000 0.627 343 G HN 0.670 nan 8.290 nan 0.000 0.522 344 I N 1.350 122.003 120.570 0.138 0.000 2.420 344 I HA 0.241 4.412 4.170 0.001 0.000 0.282 344 I C 0.393 176.606 176.117 0.159 0.000 1.019 344 I CA -0.482 60.914 61.300 0.160 0.000 1.130 344 I CB 1.587 39.697 38.000 0.183 0.000 1.262 344 I HN 0.156 nan 8.210 nan 0.000 0.454 345 N N 5.670 124.470 118.700 0.166 0.000 3.210 345 N HA 0.003 4.744 4.740 0.001 0.000 0.314 345 N C -0.646 175.011 175.510 0.245 0.000 1.291 345 N CA 0.044 53.194 53.050 0.168 0.000 1.202 345 N CB 0.000 38.575 38.487 0.147 0.000 1.475 345 N HN 0.565 nan 8.380 nan 0.000 0.554 346 H N -0.117 119.020 119.070 0.111 0.000 3.278 346 H HA 0.177 4.734 4.556 0.001 0.000 0.326 346 H C -1.474 173.891 175.328 0.062 0.000 1.113 346 H CA -0.722 55.380 56.048 0.089 0.000 1.553 346 H CB 0.424 30.244 29.762 0.097 0.000 1.997 346 H HN 0.186 nan 8.280 nan 0.000 0.456 347 D N 2.722 122.942 120.400 -0.301 0.000 2.432 347 D HA 0.432 5.072 4.640 0.001 0.000 0.258 347 D C 0.274 176.307 176.300 -0.445 0.000 1.146 347 D CA -0.323 53.471 54.000 -0.342 0.000 1.015 347 D CB 1.938 42.471 40.800 -0.445 0.000 1.107 347 D HN 0.308 nan 8.370 nan 0.000 0.529 348 V N -2.942 116.781 119.914 -0.319 0.000 3.141 348 V HA 0.871 4.992 4.120 0.001 0.000 0.312 348 V C -0.209 175.756 176.094 -0.216 0.000 1.157 348 V CA -0.836 61.375 62.300 -0.148 0.000 1.041 348 V CB 1.557 33.398 31.823 0.031 0.000 1.071 348 V HN 0.768 nan 8.190 nan 0.000 0.441 349 T N -0.930 113.586 114.554 -0.063 0.000 2.907 349 T HA 0.734 5.085 4.350 0.001 0.000 0.290 349 T C 0.016 174.714 174.700 -0.003 0.000 1.066 349 T CA -0.043 61.982 62.100 -0.125 0.000 1.012 349 T CB 1.463 70.207 68.868 -0.206 0.000 1.184 349 T HN 1.733 nan 8.240 nan 0.000 0.522 350 S N 0.231 115.911 115.700 -0.033 0.000 2.586 350 S HA 0.666 5.137 4.470 0.001 0.000 0.274 350 S C 0.819 175.435 174.600 0.028 0.000 1.281 350 S CA -0.488 57.744 58.200 0.054 0.000 1.035 350 S CB 0.650 63.866 63.200 0.027 0.000 0.962 350 S HN 1.206 nan 8.310 nan 0.000 0.512 351 G N 0.740 109.579 108.800 0.065 0.000 2.508 351 G HA2 0.226 4.187 3.960 0.001 0.000 0.278 351 G HA3 0.226 4.187 3.960 0.001 0.000 0.278 351 G C 0.288 175.207 174.900 0.032 0.000 1.389 351 G CA -0.532 44.584 45.100 0.027 0.000 1.050 351 G HN 0.751 nan 8.290 nan 0.000 0.522 352 D N -0.499 119.921 120.400 0.033 0.000 2.182 352 D HA -0.101 4.539 4.640 0.001 0.000 0.201 352 D C 1.804 178.101 176.300 -0.004 0.000 0.986 352 D CA 1.310 55.309 54.000 -0.002 0.000 0.847 352 D CB -0.053 40.717 40.800 -0.049 0.000 0.942 352 D HN 0.452 nan 8.370 nan 0.000 0.467 353 H N -0.958 118.106 119.070 -0.010 0.000 2.547 353 H HA 0.287 4.844 4.556 0.001 0.000 0.266 353 H C 1.647 176.996 175.328 0.035 0.000 0.988 353 H CA 0.650 56.723 56.048 0.042 0.000 1.147 353 H CB 0.290 30.131 29.762 0.133 0.000 1.365 353 H HN 0.223 nan 8.280 nan 0.000 0.589 354 G N 0.751 109.625 108.800 0.124 0.000 2.176 354 G HA2 -0.278 3.683 3.960 0.001 0.000 0.253 354 G HA3 -0.278 3.683 3.960 0.001 0.000 0.253 354 G C -0.190 174.765 174.900 0.091 0.000 0.979 354 G CA 0.246 45.392 45.100 0.076 0.000 0.641 354 G HN 0.563 nan 8.290 nan 0.000 0.530 355 D N 0.173 120.627 120.400 0.090 0.000 2.193 355 D HA 0.604 5.245 4.640 0.001 0.000 0.249 355 D C 0.113 176.364 176.300 -0.081 0.000 1.034 355 D CA -0.573 53.402 54.000 -0.042 0.000 0.902 355 D CB 1.114 41.860 40.800 -0.088 0.000 1.182 355 D HN 0.691 nan 8.370 nan 0.000 0.436 356 Y N -1.181 118.897 120.300 -0.371 0.000 2.605 356 Y HA 0.757 5.308 4.550 0.001 0.000 0.343 356 Y C -1.836 173.686 175.900 -0.630 0.000 1.036 356 Y CA -1.748 56.174 58.100 -0.297 0.000 1.065 356 Y CB 1.390 39.765 38.460 -0.142 0.000 1.288 356 Y HN 0.191 nan 8.280 nan 0.000 0.481 357 F N 1.700 121.616 119.950 -0.057 0.000 2.565 357 F HA 0.723 5.251 4.527 0.002 0.000 0.313 357 F C -0.307 175.466 175.800 -0.044 0.000 1.091 357 F CA -0.972 56.930 58.000 -0.164 0.000 0.915 357 F CB 2.214 41.123 39.000 -0.151 0.000 1.208 357 F HN 0.408 nan 8.300 nan 0.000 0.453 358 R N 3.427 123.966 120.500 0.066 0.000 2.575 358 R HA 0.427 4.768 4.340 0.001 0.000 0.292 358 R C -1.510 174.710 176.300 -0.133 0.000 1.246 358 R CA -0.586 55.503 56.100 -0.018 0.000 0.973 358 R CB 1.215 31.561 30.300 0.077 0.000 1.187 358 R HN 0.750 nan 8.270 nan 0.000 0.478 359 L N 5.261 126.316 121.223 -0.280 0.000 2.410 359 L HA 0.403 4.744 4.340 0.001 0.000 0.273 359 L C 0.075 176.824 176.870 -0.202 0.000 1.152 359 L CA 0.128 54.803 54.840 -0.275 0.000 0.855 359 L CB 0.350 42.154 42.059 -0.425 0.000 1.129 359 L HN 0.352 nan 8.230 nan 0.000 0.463 360 L N 3.858 124.987 121.223 -0.157 0.000 2.505 360 L HA 0.440 4.781 4.340 0.001 0.000 0.259 360 L C -0.470 176.380 176.870 -0.033 0.000 0.952 360 L CA -0.637 54.117 54.840 -0.143 0.000 0.840 360 L CB 2.380 44.214 42.059 -0.375 0.000 1.358 360 L HN 0.455 nan 8.230 nan 0.000 0.409 361 L N 1.979 123.241 121.223 0.064 0.000 2.472 361 L HA 0.330 4.671 4.340 0.001 0.000 0.260 361 L C -2.044 174.929 176.870 0.173 0.000 1.209 361 L CA -1.619 53.275 54.840 0.090 0.000 0.817 361 L CB 0.272 42.384 42.059 0.088 0.000 1.106 361 L HN 0.262 nan 8.230 nan 0.000 0.479 362 P HA 0.211 nan 4.420 nan 0.000 0.266 362 P C -0.183 177.185 177.300 0.113 0.000 1.195 362 P CA 0.257 63.422 63.100 0.108 0.000 0.768 362 P CB 0.707 32.433 31.700 0.044 0.000 0.838 363 G N 1.345 110.209 108.800 0.106 0.000 2.359 363 G HA2 0.230 4.190 3.960 0.001 0.000 0.293 363 G HA3 0.230 4.190 3.960 0.001 0.000 0.293 363 G C -1.828 173.004 174.900 -0.113 0.000 1.300 363 G CA -0.782 44.265 45.100 -0.088 0.000 0.888 363 G HN 0.400 nan 8.290 nan 0.000 0.541 364 I N 0.853 121.245 120.570 -0.296 0.000 2.354 364 I HA 0.543 4.714 4.170 0.001 0.000 0.292 364 I C -0.852 175.079 176.117 -0.310 0.000 0.989 364 I CA -0.654 60.553 61.300 -0.155 0.000 1.188 364 I CB 1.352 39.298 38.000 -0.090 0.000 1.342 364 I HN 0.437 nan 8.210 nan 0.000 0.457 365 Y N 2.805 123.121 120.300 0.028 0.000 2.570 365 Y HA 0.435 4.986 4.550 0.001 0.000 0.345 365 Y C 0.206 176.132 175.900 0.043 0.000 1.014 365 Y CA -1.019 57.104 58.100 0.037 0.000 1.063 365 Y CB 1.982 40.471 38.460 0.047 0.000 1.272 365 Y HN 0.291 nan 8.280 nan 0.000 0.477 366 T N 2.701 117.385 114.554 0.216 0.000 2.753 366 T HA 0.548 4.899 4.350 0.001 0.000 0.297 366 T C -0.720 174.072 174.700 0.153 0.000 0.981 366 T CA -0.534 61.653 62.100 0.145 0.000 0.956 366 T CB 0.184 69.109 68.868 0.095 0.000 0.936 366 T HN 0.316 nan 8.240 nan 0.000 0.463 367 V N 2.887 122.899 119.914 0.164 0.000 2.513 367 V HA 0.772 4.893 4.120 0.001 0.000 0.299 367 V C 0.113 176.302 176.094 0.159 0.000 1.035 367 V CA -0.719 61.677 62.300 0.159 0.000 0.889 367 V CB 1.950 33.916 31.823 0.238 0.000 0.988 367 V HN 0.831 nan 8.190 nan 0.000 0.440 368 S N 2.421 118.104 115.700 -0.028 0.000 2.548 368 S HA 0.912 5.383 4.470 0.001 0.000 0.286 368 S C -0.704 173.573 174.600 -0.539 0.000 1.098 368 S CA 0.022 58.123 58.200 -0.165 0.000 0.930 368 S CB 1.817 64.963 63.200 -0.090 0.000 1.070 368 S HN 1.305 nan 8.310 nan 0.000 0.480 369 A N 2.080 124.447 122.820 -0.755 0.000 2.435 369 A HA 0.907 5.228 4.320 0.001 0.000 0.304 369 A C -0.252 177.064 177.584 -0.446 0.000 1.064 369 A CA -0.615 50.908 52.037 -0.856 0.000 0.727 369 A CB 1.923 19.985 19.000 -1.564 0.000 1.284 369 A HN 0.869 nan 8.150 nan 0.000 0.415 370 T N -0.826 113.521 114.554 -0.346 0.000 2.739 370 T HA 0.808 5.159 4.350 0.001 0.000 0.303 370 T C -1.405 173.189 174.700 -0.178 0.000 1.389 370 T CA 0.375 62.357 62.100 -0.197 0.000 1.001 370 T CB 1.540 70.333 68.868 -0.124 0.000 1.436 370 T HN 2.404 nan 8.240 nan 0.000 0.500 371 A N 1.710 124.481 122.820 -0.081 0.000 2.608 371 A HA 0.790 5.111 4.320 0.001 0.000 0.292 371 A C -3.174 174.461 177.584 0.084 0.000 1.066 371 A CA -1.273 50.731 52.037 -0.054 0.000 0.676 371 A CB 0.973 19.867 19.000 -0.176 0.000 1.277 371 A HN 0.602 nan 8.150 nan 0.000 0.413 372 P HA 0.340 nan 4.420 nan 0.000 0.262 372 P C 0.983 178.368 177.300 0.141 0.000 1.199 372 P CA 2.263 65.405 63.100 0.070 0.000 0.763 372 P CB 0.535 32.253 31.700 0.031 0.000 0.790 373 G N 1.306 110.131 108.800 0.040 0.000 2.175 373 G HA2 -0.231 3.730 3.960 0.001 0.000 0.244 373 G HA3 -0.231 3.730 3.960 0.001 0.000 0.244 373 G C -0.350 174.356 174.900 -0.323 0.000 0.982 373 G CA -0.390 44.642 45.100 -0.115 0.000 0.641 373 G HN 0.437 nan 8.290 nan 0.000 0.527 374 Y N 0.439 120.697 120.300 -0.069 0.000 2.602 374 Y HA 0.634 5.185 4.550 0.001 0.000 0.342 374 Y C 0.003 175.855 175.900 -0.080 0.000 1.029 374 Y CA -1.235 56.816 58.100 -0.082 0.000 1.080 374 Y CB 1.362 39.764 38.460 -0.097 0.000 1.284 374 Y HN -0.014 nan 8.280 nan 0.000 0.485 375 D N 2.150 122.588 120.400 0.065 0.000 2.193 375 D HA 0.320 4.961 4.640 0.001 0.000 0.249 375 D C -2.525 173.779 176.300 0.007 0.000 1.034 375 D CA -1.532 52.475 54.000 0.012 0.000 0.902 375 D CB 1.318 42.110 40.800 -0.013 0.000 1.182 375 D HN 0.153 nan 8.370 nan 0.000 0.436 376 P HA 0.085 nan 4.420 nan 0.000 0.269 376 P C -0.533 176.757 177.300 -0.017 0.000 1.215 376 P CA 0.061 63.135 63.100 -0.043 0.000 0.780 376 P CB 0.749 32.422 31.700 -0.044 0.000 0.898 377 E N 0.798 120.990 120.200 -0.014 0.000 2.234 377 E HA 0.406 4.757 4.350 0.001 0.000 0.266 377 E C -1.250 175.433 176.600 0.139 0.000 0.877 377 E CA -0.552 55.900 56.400 0.088 0.000 0.758 377 E CB 1.066 30.879 29.700 0.188 0.000 1.170 377 E HN 0.265 nan 8.360 nan 0.000 0.415 378 T N 2.602 117.241 114.554 0.142 0.000 2.885 378 T HA 0.582 4.933 4.350 0.001 0.000 0.285 378 T C -0.711 174.090 174.700 0.169 0.000 1.019 378 T CA -0.624 61.571 62.100 0.158 0.000 1.010 378 T CB 1.449 70.365 68.868 0.081 0.000 1.022 378 T HN 0.427 nan 8.240 nan 0.000 0.466 379 V N -0.366 119.660 119.914 0.187 0.000 3.147 379 V HA 0.847 4.968 4.120 0.001 0.000 0.306 379 V C -0.686 175.466 176.094 0.098 0.000 1.209 379 V CA -0.933 61.427 62.300 0.100 0.000 1.023 379 V CB 2.014 33.842 31.823 0.009 0.000 1.059 379 V HN 0.793 nan 8.190 nan 0.000 0.435 380 T N 2.733 117.325 114.554 0.063 0.000 2.794 380 T HA 0.779 5.130 4.350 0.001 0.000 0.280 380 T C -0.278 174.460 174.700 0.063 0.000 0.987 380 T CA -0.286 61.856 62.100 0.071 0.000 0.993 380 T CB 1.277 70.174 68.868 0.048 0.000 0.939 380 T HN 1.591 nan 8.240 nan 0.000 0.449 381 V N 0.549 120.523 119.914 0.099 0.000 3.007 381 V HA 0.842 4.963 4.120 0.001 0.000 0.311 381 V C -0.498 175.671 176.094 0.126 0.000 1.120 381 V CA -0.878 61.476 62.300 0.091 0.000 0.980 381 V CB 2.140 34.015 31.823 0.087 0.000 1.033 381 V HN 0.761 nan 8.190 nan 0.000 0.429 382 T N 2.819 117.425 114.554 0.087 0.000 2.758 382 T HA 0.625 4.976 4.350 0.001 0.000 0.285 382 T C -0.343 174.417 174.700 0.099 0.000 0.981 382 T CA -0.326 61.827 62.100 0.089 0.000 0.965 382 T CB 1.331 70.223 68.868 0.040 0.000 0.927 382 T HN 0.722 nan 8.240 nan 0.000 0.448 383 V N 3.384 123.391 119.914 0.154 0.000 2.394 383 V HA 0.661 4.782 4.120 0.001 0.000 0.282 383 V C 0.922 177.066 176.094 0.084 0.000 1.031 383 V CA -0.526 61.849 62.300 0.125 0.000 0.881 383 V CB 1.438 33.374 31.823 0.189 0.000 0.982 383 V HN 1.020 nan 8.190 nan 0.000 0.451 384 G N 4.886 113.713 108.800 0.044 0.000 2.511 384 G HA2 0.523 4.484 3.960 0.001 0.000 0.316 384 G HA3 0.523 4.484 3.960 0.001 0.000 0.316 384 G C -1.293 173.618 174.900 0.019 0.000 1.210 384 G CA -0.999 44.116 45.100 0.026 0.000 0.969 384 G HN 0.561 nan 8.290 nan 0.000 0.492 385 P HA 0.086 nan 4.420 nan 0.000 0.229 385 P C 1.055 178.353 177.300 -0.004 0.000 1.160 385 P CA 1.032 64.133 63.100 0.001 0.000 0.777 385 P CB 0.549 32.246 31.700 -0.005 0.000 0.814 386 A N 1.349 124.166 122.820 -0.004 0.000 3.763 386 A HA 0.210 4.531 4.320 0.001 0.000 0.173 386 A C 0.720 178.303 177.584 -0.003 0.000 1.783 386 A CA -0.237 51.796 52.037 -0.007 0.000 1.617 386 A CB -0.882 18.111 19.000 -0.012 0.000 1.579 386 A HN 0.185 nan 8.150 nan 0.000 0.614 387 E N 0.463 120.659 120.200 -0.007 0.000 2.409 387 E HA 0.364 4.715 4.350 0.001 0.000 0.257 387 E C -2.503 174.098 176.600 0.001 0.000 1.150 387 E CA -1.457 54.941 56.400 -0.003 0.000 0.942 387 E CB -0.548 29.139 29.700 -0.022 0.000 0.979 387 E HN 0.223 nan 8.360 nan 0.000 0.447 388 P HA 0.063 nan 4.420 nan 0.000 0.274 388 P C -0.777 176.512 177.300 -0.019 0.000 1.246 388 P CA -0.341 62.757 63.100 -0.004 0.000 0.795 388 P CB 0.915 32.620 31.700 0.008 0.000 1.006 389 T N 1.417 115.955 114.554 -0.026 0.000 2.824 389 T HA 0.421 4.772 4.350 0.001 0.000 0.280 389 T C -0.571 174.095 174.700 -0.058 0.000 0.995 389 T CA -0.594 61.487 62.100 -0.032 0.000 1.009 389 T CB -0.072 68.788 68.868 -0.013 0.000 0.955 389 T HN 0.018 nan 8.240 nan 0.000 0.452 390 L N 5.714 126.895 121.223 -0.069 0.000 2.313 390 L HA 0.427 4.768 4.340 0.001 0.000 0.282 390 L C -0.427 176.387 176.870 -0.094 0.000 1.092 390 L CA 0.251 55.033 54.840 -0.097 0.000 0.831 390 L CB 1.099 43.105 42.059 -0.089 0.000 1.159 390 L HN 0.438 nan 8.230 nan 0.000 0.442 391 V N 4.657 124.515 119.914 -0.094 0.000 2.380 391 V HA 0.472 4.593 4.120 0.001 0.000 0.286 391 V C -0.230 175.788 176.094 -0.128 0.000 1.015 391 V CA -0.932 61.293 62.300 -0.126 0.000 0.834 391 V CB 1.335 33.129 31.823 -0.049 0.000 1.009 391 V HN 0.682 nan 8.190 nan 0.000 0.428 392 N N 3.453 122.014 118.700 -0.232 0.000 2.472 392 N HA 0.711 5.452 4.740 0.001 0.000 0.289 392 N C -1.109 174.182 175.510 -0.365 0.000 1.156 392 N CA -0.290 52.690 53.050 -0.116 0.000 0.940 392 N CB 2.150 40.618 38.487 -0.033 0.000 1.200 392 N HN 0.405 nan 8.380 nan 0.000 0.511 393 F N -0.412 119.586 119.950 0.080 0.000 2.556 393 F HA 0.219 4.746 4.527 0.001 0.000 0.314 393 F C 0.142 176.003 175.800 0.102 0.000 1.106 393 F CA -0.831 57.201 58.000 0.053 0.000 0.911 393 F CB 1.446 40.425 39.000 -0.035 0.000 1.190 393 F HN 0.426 nan 8.300 nan 0.000 0.448 394 H N 3.768 122.947 119.070 0.181 0.000 2.685 394 H HA 0.599 5.156 4.556 0.001 0.000 0.307 394 H C -1.527 173.845 175.328 0.073 0.000 1.017 394 H CA -0.576 55.539 56.048 0.111 0.000 1.237 394 H CB 0.517 30.371 29.762 0.152 0.000 1.409 394 H HN 0.570 nan 8.280 nan 0.000 0.488 395 L N 4.378 125.461 121.223 -0.233 0.000 2.357 395 L HA 0.449 4.789 4.340 0.001 0.000 0.273 395 L C 0.074 176.825 176.870 -0.198 0.000 1.080 395 L CA -1.071 53.643 54.840 -0.210 0.000 0.803 395 L CB 1.088 43.044 42.059 -0.171 0.000 1.174 395 L HN 0.467 nan 8.230 nan 0.000 0.443 396 K N 2.387 122.754 120.400 -0.057 0.000 2.156 396 K HA 0.456 4.776 4.320 0.001 0.000 0.254 396 K C -0.371 176.225 176.600 -0.008 0.000 0.950 396 K CA -1.005 55.254 56.287 -0.047 0.000 0.849 396 K CB 1.720 34.157 32.500 -0.106 0.000 1.100 396 K HN 0.386 nan 8.250 nan 0.000 0.434 397 R N 0.853 121.226 120.500 -0.212 0.000 2.679 397 R HA 0.104 4.445 4.340 0.001 0.000 0.268 397 R C 0.343 176.479 176.300 -0.274 0.000 1.044 397 R CA 0.192 55.990 56.100 -0.504 0.000 1.105 397 R CB 0.289 30.335 30.300 -0.423 0.000 0.989 397 R HN 0.630 nan 8.270 nan 0.000 0.447 398 S N 0.000 115.533 115.700 -0.278 0.000 2.498 398 S HA 0.000 4.471 4.470 0.001 0.000 0.327 398 S CA 0.000 58.109 58.200 -0.152 0.000 1.107 398 S CB 0.000 63.124 63.200 -0.127 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517