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 2fpp_1_A DATA FIRST_RESID 2 DATA SEQUENCE SYTASRKHLY VDKNTKVICQ GFTGKQGTFH SQQALEYGTN LVGGTTPGKG DATA SEQUENCE GKTHLGLPVF NTVKEAKEQT GATASVIYVP PPFAAAAINE AIDAEVPLVV DATA SEQUENCE CITEGIPQQD MVRVKHRLLR QGKTRLIGPN CPGVINPGEC KIGIMPGHIH DATA SEQUENCE KKGRIGIVSR SGTLTYEAVH QTTQVGLGQS LCVGIGGDPF NGTDFTDCLE DATA SEQUENCE IFLNDPATEG IILIGEIGGN AEENAAEFLK QHNSGPKSKP VVSFIAGLTA DATA SEQUENCE PPGRRMGXAG AIIAGGKGGA KEKITALQSA GVVVSMSPAQ LGTTIYKEFE DATA SEQUENCE KRKML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.629 174.600 0.049 0.000 1.055 2 S CA 0.000 58.216 58.200 0.027 0.000 1.107 2 S CB 0.000 63.225 63.200 0.042 0.000 0.593 3 Y N 3.552 123.831 120.300 -0.036 0.000 2.163 3 Y HA -0.005 4.544 4.550 -0.003 0.000 0.288 3 Y C 2.484 178.351 175.900 -0.056 0.000 1.136 3 Y CA 2.939 61.015 58.100 -0.040 0.000 1.147 3 Y CB -0.906 37.530 38.460 -0.041 0.000 0.987 3 Y HN 0.515 nan 8.280 nan 0.000 0.509 4 T N -0.825 113.677 114.554 -0.087 0.000 2.946 4 T HA -0.177 4.171 4.350 -0.004 0.000 0.271 4 T C 2.075 176.651 174.700 -0.206 0.000 1.104 4 T CA 0.969 62.970 62.100 -0.166 0.000 1.114 4 T CB -0.884 67.952 68.868 -0.053 0.000 0.867 4 T HN 0.395 nan 8.240 nan 0.000 0.513 5 A N 2.611 125.323 122.820 -0.180 0.000 1.877 5 A HA -0.050 4.267 4.320 -0.004 0.000 0.216 5 A C 2.624 180.013 177.584 -0.326 0.000 1.186 5 A CA 1.937 53.864 52.037 -0.183 0.000 0.620 5 A CB -1.161 17.768 19.000 -0.118 0.000 0.822 5 A HN 0.687 nan 8.150 nan 0.000 0.443 6 S N -0.358 115.087 115.700 -0.426 0.000 2.571 6 S HA -0.138 4.329 4.470 -0.004 0.000 0.245 6 S C 1.683 175.936 174.600 -0.579 0.000 0.976 6 S CA 1.011 58.816 58.200 -0.658 0.000 0.954 6 S CB -0.587 62.389 63.200 -0.372 0.000 0.756 6 S HN 0.563 nan 8.310 nan 0.000 0.535 7 R N 2.040 122.285 120.500 -0.426 0.000 2.127 7 R HA -0.136 4.201 4.340 -0.004 0.000 0.238 7 R C 2.403 178.585 176.300 -0.196 0.000 1.134 7 R CA 1.795 57.719 56.100 -0.293 0.000 0.975 7 R CB -0.357 29.806 30.300 -0.227 0.000 0.865 7 R HN 0.798 nan 8.270 nan 0.000 0.447 8 K N -0.439 119.826 120.400 -0.225 0.000 2.280 8 K HA -0.151 4.166 4.320 -0.004 0.000 0.202 8 K C 1.131 177.758 176.600 0.045 0.000 1.047 8 K CA 1.416 57.656 56.287 -0.079 0.000 0.942 8 K CB -0.214 32.231 32.500 -0.091 0.000 0.739 8 K HN 0.293 nan 8.250 nan 0.000 0.457 9 H N 1.186 120.245 119.070 -0.019 0.000 2.521 9 H HA 0.038 4.590 4.556 -0.005 0.000 0.286 9 H C 1.958 177.293 175.328 0.012 0.000 1.034 9 H CA 0.718 56.764 56.048 -0.004 0.000 1.278 9 H CB -0.256 29.486 29.762 -0.034 0.000 1.386 9 H HN 0.191 nan 8.280 nan 0.000 0.567 10 L N -0.539 120.743 121.223 0.098 0.000 2.191 10 L HA -0.182 4.155 4.340 -0.004 0.000 0.212 10 L C 0.887 177.786 176.870 0.048 0.000 1.103 10 L CA 0.651 55.510 54.840 0.031 0.000 0.769 10 L CB -0.368 41.658 42.059 -0.054 0.000 0.908 10 L HN 0.148 nan 8.230 nan 0.000 0.438 11 Y N 1.541 121.873 120.300 0.053 0.000 2.851 11 Y HA 0.148 4.699 4.550 0.002 0.000 0.369 11 Y C 0.595 176.533 175.900 0.063 0.000 1.226 11 Y CA -1.511 56.630 58.100 0.069 0.000 1.949 11 Y CB -0.734 37.768 38.460 0.070 0.000 2.059 11 Y HN -0.130 nan 8.280 nan 0.000 0.420 12 V N 0.643 120.666 119.914 0.181 0.000 2.928 12 V HA 0.198 4.315 4.120 -0.004 0.000 0.307 12 V C -0.038 176.178 176.094 0.203 0.000 1.105 12 V CA -0.190 62.198 62.300 0.147 0.000 1.223 12 V CB 0.752 32.620 31.823 0.075 0.000 0.930 12 V HN 0.575 nan 8.190 nan 0.000 0.499 13 D N 1.294 121.782 120.400 0.148 0.000 2.825 13 D HA 0.291 4.929 4.640 -0.004 0.000 0.327 13 D C 0.695 177.046 176.300 0.085 0.000 1.277 13 D CA -0.313 53.767 54.000 0.133 0.000 0.950 13 D CB 0.863 41.735 40.800 0.121 0.000 1.438 13 D HN 0.543 nan 8.370 nan 0.000 0.526 14 K N -0.571 119.869 120.400 0.067 0.000 2.211 14 K HA -0.102 4.216 4.320 -0.004 0.000 0.204 14 K C 0.478 177.099 176.600 0.034 0.000 1.047 14 K CA 1.053 57.367 56.287 0.045 0.000 0.935 14 K CB -0.436 32.082 32.500 0.030 0.000 0.728 14 K HN 0.222 nan 8.250 nan 0.000 0.452 15 N N 0.982 119.701 118.700 0.033 0.000 2.412 15 N HA -0.010 4.728 4.740 -0.004 0.000 0.184 15 N C -0.250 175.272 175.510 0.020 0.000 1.101 15 N CA 0.412 53.475 53.050 0.022 0.000 0.881 15 N CB 0.283 38.780 38.487 0.016 0.000 0.969 15 N HN 0.168 nan 8.380 nan 0.000 0.459 16 T N 1.946 116.519 114.554 0.030 0.000 2.853 16 T HA 0.094 4.441 4.350 -0.004 0.000 0.298 16 T C 0.494 175.202 174.700 0.013 0.000 0.978 16 T CA 0.410 62.523 62.100 0.022 0.000 1.152 16 T CB 0.915 69.805 68.868 0.037 0.000 0.914 16 T HN -0.031 nan 8.240 nan 0.000 0.539 17 K N 2.362 122.761 120.400 -0.002 0.000 2.182 17 K HA 0.604 4.921 4.320 -0.004 0.000 0.262 17 K C -0.853 175.738 176.600 -0.016 0.000 0.957 17 K CA -0.743 55.541 56.287 -0.006 0.000 0.842 17 K CB 1.714 34.207 32.500 -0.012 0.000 1.099 17 K HN 0.294 nan 8.250 nan 0.000 0.438 18 V N 4.757 124.664 119.914 -0.012 0.000 2.555 18 V HA 0.512 4.629 4.120 -0.004 0.000 0.302 18 V C -0.117 175.947 176.094 -0.051 0.000 1.038 18 V CA -0.936 61.351 62.300 -0.022 0.000 0.887 18 V CB 1.383 33.208 31.823 0.003 0.000 0.991 18 V HN 0.670 nan 8.190 nan 0.000 0.434 19 I N 1.130 121.660 120.570 -0.067 0.000 2.846 19 I HA 0.817 4.985 4.170 -0.004 0.000 0.307 19 I C -0.589 175.467 176.117 -0.102 0.000 1.053 19 I CA -0.531 60.700 61.300 -0.115 0.000 1.050 19 I CB 2.058 39.998 38.000 -0.099 0.000 1.239 19 I HN 0.638 nan 8.210 nan 0.000 0.439 20 C N 3.715 122.901 119.300 -0.191 0.000 2.369 20 C HA 0.501 4.958 4.460 -0.004 0.000 0.322 20 C C -0.386 174.637 174.990 0.054 0.000 1.258 20 C CA -0.140 58.859 59.018 -0.033 0.000 1.487 20 C CB 1.079 28.813 27.740 -0.010 0.000 2.165 20 C HN 0.892 nan 8.230 nan 0.000 0.483 21 Q N 3.218 123.093 119.800 0.126 0.000 2.278 21 Q HA 0.504 4.841 4.340 -0.004 0.000 0.257 21 Q C 0.819 176.956 176.000 0.228 0.000 0.928 21 Q CA 0.362 56.250 55.803 0.141 0.000 0.932 21 Q CB 1.617 30.405 28.738 0.084 0.000 1.221 21 Q HN 1.261 nan 8.270 nan 0.000 0.434 22 G N 1.980 110.921 108.800 0.235 0.000 2.142 22 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.225 22 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.225 22 G C 0.124 175.224 174.900 0.332 0.000 1.015 22 G CA -0.028 45.220 45.100 0.246 0.000 0.716 22 G HN 0.678 nan 8.290 nan 0.000 0.508 23 F N 2.151 122.189 119.950 0.148 0.000 2.120 23 F HA -0.105 4.420 4.527 -0.004 0.000 0.300 23 F C 2.685 178.551 175.800 0.109 0.000 1.095 23 F CA 2.826 60.924 58.000 0.164 0.000 1.249 23 F CB -0.574 38.529 39.000 0.172 0.000 0.995 23 F HN 0.466 nan 8.300 nan 0.000 0.480 24 T N -1.892 112.636 114.554 -0.044 0.000 3.129 24 T HA 0.309 4.656 4.350 -0.004 0.000 0.251 24 T C 1.239 175.846 174.700 -0.156 0.000 1.117 24 T CA 0.250 62.095 62.100 -0.424 0.000 1.034 24 T CB -1.027 67.554 68.868 -0.478 0.000 0.968 24 T HN 0.273 nan 8.240 nan 0.000 0.526 25 G N 0.733 109.539 108.800 0.010 0.000 2.621 25 G HA2 0.304 4.261 3.960 -0.004 0.000 0.271 25 G HA3 0.304 4.261 3.960 -0.004 0.000 0.271 25 G C 0.705 175.635 174.900 0.051 0.000 1.236 25 G CA -0.496 44.627 45.100 0.039 0.000 0.958 25 G HN 0.298 nan 8.290 nan 0.000 0.512 26 K N -0.695 119.732 120.400 0.046 0.000 1.978 26 K HA -0.155 4.162 4.320 -0.004 0.000 0.214 26 K C 2.515 179.146 176.600 0.052 0.000 1.049 26 K CA 1.700 58.009 56.287 0.036 0.000 0.939 26 K CB -0.211 32.299 32.500 0.016 0.000 0.721 26 K HN 0.445 nan 8.250 nan 0.000 0.441 27 Q N -0.246 119.596 119.800 0.070 0.000 2.030 27 Q HA -0.129 4.209 4.340 -0.004 0.000 0.204 27 Q C 2.272 178.207 176.000 -0.108 0.000 0.986 27 Q CA 1.926 57.775 55.803 0.077 0.000 0.843 27 Q CB -0.888 27.978 28.738 0.213 0.000 0.904 27 Q HN 0.599 nan 8.270 nan 0.000 0.420 28 G N -0.004 108.749 108.800 -0.079 0.000 2.432 28 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.219 28 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.219 28 G C 1.494 176.435 174.900 0.069 0.000 1.135 28 G CA 1.386 46.432 45.100 -0.089 0.000 0.767 28 G HN 0.334 nan 8.290 nan 0.000 0.550 29 T N 0.252 114.862 114.554 0.094 0.000 2.770 29 T HA -0.032 4.315 4.350 -0.004 0.000 0.263 29 T C 1.883 176.577 174.700 -0.010 0.000 1.039 29 T CA 0.941 63.089 62.100 0.081 0.000 1.142 29 T CB -0.222 68.731 68.868 0.141 0.000 0.868 29 T HN 0.254 nan 8.240 nan 0.000 0.435 30 F N 1.766 121.625 119.950 -0.152 0.000 2.102 30 F HA -0.150 4.375 4.527 -0.004 0.000 0.298 30 F C 2.421 178.059 175.800 -0.269 0.000 1.105 30 F CA 1.520 59.375 58.000 -0.241 0.000 1.239 30 F CB -0.377 38.410 39.000 -0.356 0.000 0.991 30 F HN 0.265 nan 8.300 nan 0.000 0.474 31 H N -1.131 117.793 119.070 -0.244 0.000 2.495 31 H HA 0.027 4.580 4.556 -0.004 0.000 0.287 31 H C 2.425 177.637 175.328 -0.194 0.000 1.033 31 H CA 1.171 57.027 56.048 -0.320 0.000 1.307 31 H CB -0.293 29.292 29.762 -0.295 0.000 1.401 31 H HN 0.280 nan 8.280 nan 0.000 0.555 32 S N 0.469 116.168 115.700 -0.002 0.000 2.428 32 S HA -0.089 4.379 4.470 -0.004 0.000 0.230 32 S C 2.083 176.682 174.600 -0.002 0.000 1.014 32 S CA 0.575 58.838 58.200 0.104 0.000 0.957 32 S CB 0.151 63.560 63.200 0.348 0.000 0.784 32 S HN 0.485 nan 8.310 nan 0.000 0.499 33 Q N 0.655 120.375 119.800 -0.132 0.000 2.016 33 Q HA -0.105 4.232 4.340 -0.004 0.000 0.200 33 Q C 2.414 178.312 176.000 -0.171 0.000 0.978 33 Q CA 1.116 56.817 55.803 -0.171 0.000 0.833 33 Q CB -0.127 28.462 28.738 -0.249 0.000 0.895 33 Q HN 0.436 nan 8.270 nan 0.000 0.427 34 Q N 0.056 119.685 119.800 -0.285 0.000 2.096 34 Q HA -0.168 4.170 4.340 -0.004 0.000 0.204 34 Q C 2.104 178.098 176.000 -0.010 0.000 0.982 34 Q CA 1.522 57.218 55.803 -0.179 0.000 0.850 34 Q CB -0.473 28.127 28.738 -0.231 0.000 0.901 34 Q HN 0.385 nan 8.270 nan 0.000 0.422 35 A N 1.224 124.054 122.820 0.016 0.000 1.883 35 A HA -0.157 4.161 4.320 -0.004 0.000 0.217 35 A C 2.329 179.971 177.584 0.098 0.000 1.186 35 A CA 1.256 53.346 52.037 0.089 0.000 0.624 35 A CB -0.840 18.213 19.000 0.089 0.000 0.822 35 A HN 0.295 nan 8.150 nan 0.000 0.444 36 L N -0.681 120.572 121.223 0.050 0.000 2.012 36 L HA -0.245 4.093 4.340 -0.004 0.000 0.210 36 L C 2.599 179.485 176.870 0.026 0.000 1.073 36 L CA 1.950 56.811 54.840 0.035 0.000 0.748 36 L CB -0.647 41.422 42.059 0.015 0.000 0.891 36 L HN 0.484 nan 8.230 nan 0.000 0.431 37 E N -1.260 118.950 120.200 0.017 0.000 2.268 37 E HA -0.249 4.098 4.350 -0.004 0.000 0.195 37 E C 1.860 178.489 176.600 0.049 0.000 0.995 37 E CA 1.010 57.419 56.400 0.014 0.000 0.836 37 E CB -0.093 29.604 29.700 -0.005 0.000 0.763 37 E HN 0.456 nan 8.360 nan 0.000 0.491 38 Y N -0.054 120.236 120.300 -0.017 0.000 2.337 38 Y HA 0.034 4.581 4.550 -0.005 0.000 0.293 38 Y C 1.604 177.506 175.900 0.003 0.000 1.123 38 Y CA 1.508 59.607 58.100 -0.002 0.000 1.201 38 Y CB 0.573 39.032 38.460 -0.001 0.000 1.011 38 Y HN 0.052 nan 8.280 nan 0.000 0.545 39 G N -1.043 107.752 108.800 -0.009 0.000 2.318 39 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.172 39 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.172 39 G C 0.358 175.270 174.900 0.020 0.000 1.002 39 G CA 0.014 45.073 45.100 -0.069 0.000 0.697 39 G HN 0.287 nan 8.290 nan 0.000 0.483 40 T N 0.905 115.527 114.554 0.114 0.000 2.906 40 T HA 0.233 4.581 4.350 -0.004 0.000 0.320 40 T C 0.614 175.351 174.700 0.061 0.000 1.088 40 T CA 0.652 62.818 62.100 0.110 0.000 1.120 40 T CB 0.552 69.496 68.868 0.128 0.000 1.000 40 T HN 0.240 nan 8.240 nan 0.000 0.550 41 N N 1.677 120.406 118.700 0.048 0.000 3.298 41 N HA 0.264 5.001 4.740 -0.004 0.000 0.292 41 N C -0.933 174.592 175.510 0.025 0.000 1.271 41 N CA -0.256 52.813 53.050 0.031 0.000 1.184 41 N CB -0.144 38.357 38.487 0.024 0.000 1.452 41 N HN 0.325 nan 8.380 nan 0.000 0.534 42 L N 2.113 123.353 121.223 0.030 0.000 2.315 42 L HA 0.171 4.508 4.340 -0.004 0.000 0.283 42 L C 0.983 177.860 176.870 0.013 0.000 1.089 42 L CA 0.137 54.984 54.840 0.012 0.000 0.833 42 L CB 0.923 43.002 42.059 0.034 0.000 1.170 42 L HN 0.291 nan 8.230 nan 0.000 0.442 43 V N 2.111 122.023 119.914 -0.004 0.000 3.635 43 V HA 0.776 4.893 4.120 -0.004 0.000 0.266 43 V C 0.632 176.756 176.094 0.051 0.000 1.316 43 V CA 0.725 63.043 62.300 0.030 0.000 1.060 43 V CB -0.175 31.667 31.823 0.032 0.000 0.820 43 V HN 0.823 nan 8.190 nan 0.000 0.447 44 G N -1.499 107.280 108.800 -0.034 0.000 2.489 44 G HA2 0.679 4.637 3.960 -0.004 0.000 0.305 44 G HA3 0.679 4.637 3.960 -0.004 0.000 0.305 44 G C -0.663 174.000 174.900 -0.395 0.000 1.311 44 G CA -0.019 45.073 45.100 -0.015 0.000 0.813 44 G HN 1.066 nan 8.290 nan 0.000 0.480 45 G N -1.799 106.844 108.800 -0.261 0.000 2.606 45 G HA2 0.865 4.822 3.960 -0.004 0.000 0.300 45 G HA3 0.865 4.822 3.960 -0.004 0.000 0.300 45 G C -0.812 174.182 174.900 0.157 0.000 1.360 45 G CA 0.716 45.563 45.100 -0.422 0.000 0.783 45 G HN 1.738 nan 8.290 nan 0.000 0.484 46 T N -2.736 111.934 114.554 0.194 0.000 2.909 46 T HA 0.817 5.164 4.350 -0.004 0.000 0.299 46 T C -0.860 173.970 174.700 0.216 0.000 1.073 46 T CA -0.645 61.596 62.100 0.235 0.000 0.999 46 T CB 2.212 71.177 68.868 0.161 0.000 1.098 46 T HN 0.794 nan 8.240 nan 0.000 0.477 47 T N 3.072 117.721 114.554 0.159 0.000 2.982 47 T HA 0.577 4.924 4.350 -0.004 0.000 0.321 47 T C -3.077 171.653 174.700 0.049 0.000 1.229 47 T CA -0.962 61.193 62.100 0.092 0.000 1.044 47 T CB 2.038 70.943 68.868 0.062 0.000 1.184 47 T HN 0.494 nan 8.240 nan 0.000 0.477 48 P HA 0.341 nan 4.420 nan 0.000 0.271 48 P C 0.910 178.198 177.300 -0.020 0.000 1.226 48 P CA 0.706 63.796 63.100 -0.016 0.000 0.765 48 P CB 0.338 31.996 31.700 -0.071 0.000 0.835 49 G N 2.893 111.688 108.800 -0.008 0.000 2.143 49 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.248 49 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.248 49 G C 0.553 175.445 174.900 -0.014 0.000 0.991 49 G CA 0.063 45.155 45.100 -0.013 0.000 0.689 49 G HN 0.571 nan 8.290 nan 0.000 0.522 50 K N -0.001 120.396 120.400 -0.005 0.000 2.536 50 K HA 0.342 4.659 4.320 -0.004 0.000 0.203 50 K C 1.355 177.946 176.600 -0.015 0.000 1.063 50 K CA 0.035 56.311 56.287 -0.019 0.000 1.063 50 K CB 0.935 33.414 32.500 -0.034 0.000 0.843 50 K HN 0.393 nan 8.250 nan 0.000 0.521 51 G N -0.045 108.759 108.800 0.006 0.000 2.414 51 G HA2 0.305 4.263 3.960 -0.004 0.000 0.236 51 G HA3 0.305 4.263 3.960 -0.004 0.000 0.236 51 G C 0.955 175.829 174.900 -0.045 0.000 1.293 51 G CA 0.683 45.781 45.100 -0.003 0.000 0.869 51 G HN 0.346 nan 8.290 nan 0.000 0.556 52 G N 1.413 110.148 108.800 -0.107 0.000 2.399 52 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.216 52 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.216 52 G C 0.864 175.711 174.900 -0.087 0.000 1.096 52 G CA 0.516 45.564 45.100 -0.086 0.000 0.650 52 G HN 0.772 nan 8.290 nan 0.000 0.512 53 K N 1.612 121.968 120.400 -0.074 0.000 2.202 53 K HA 0.565 4.882 4.320 -0.004 0.000 0.238 53 K C 0.748 177.313 176.600 -0.058 0.000 1.070 53 K CA 0.936 57.189 56.287 -0.058 0.000 0.859 53 K CB 0.158 32.625 32.500 -0.054 0.000 1.140 53 K HN 0.786 nan 8.250 nan 0.000 0.515 54 T N -1.927 112.614 114.554 -0.022 0.000 2.896 54 T HA 0.520 4.867 4.350 -0.004 0.000 0.297 54 T C -1.177 173.568 174.700 0.074 0.000 1.108 54 T CA -0.805 61.305 62.100 0.018 0.000 1.004 54 T CB 1.801 70.672 68.868 0.005 0.000 1.159 54 T HN 0.663 nan 8.240 nan 0.000 0.499 55 H N 0.361 119.397 119.070 -0.056 0.000 3.085 55 H HA 0.437 4.991 4.556 -0.004 0.000 0.356 55 H C 0.067 175.319 175.328 -0.127 0.000 1.178 55 H CA -1.213 54.714 56.048 -0.202 0.000 1.214 55 H CB 0.812 30.273 29.762 -0.502 0.000 1.881 55 H HN 0.886 nan 8.280 nan 0.000 0.538 56 L N 3.895 124.851 121.223 -0.446 0.000 3.851 56 L HA -0.288 4.050 4.340 -0.004 0.000 0.438 56 L C 1.178 178.012 176.870 -0.060 0.000 1.171 56 L CA 1.076 55.750 54.840 -0.277 0.000 0.895 56 L CB -1.760 40.117 42.059 -0.302 0.000 1.800 56 L HN 1.142 nan 8.230 nan 0.000 0.960 57 G N -0.802 107.981 108.800 -0.028 0.000 2.166 57 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.260 57 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.260 57 G C 0.074 175.007 174.900 0.055 0.000 0.986 57 G CA 0.753 45.860 45.100 0.012 0.000 0.683 57 G HN 0.421 nan 8.290 nan 0.000 0.527 58 L N 0.444 121.736 121.223 0.115 0.000 2.354 58 L HA 0.590 4.927 4.340 -0.004 0.000 0.264 58 L C -2.075 174.893 176.870 0.164 0.000 1.008 58 L CA -2.744 52.191 54.840 0.158 0.000 0.819 58 L CB 2.494 44.698 42.059 0.242 0.000 1.339 58 L HN -0.146 nan 8.230 nan 0.000 0.420 59 P HA 0.114 nan 4.420 nan 0.000 0.271 59 P C -0.985 176.211 177.300 -0.172 0.000 1.216 59 P CA -0.132 62.883 63.100 -0.142 0.000 0.771 59 P CB 1.409 32.962 31.700 -0.244 0.000 0.864 60 V N 4.494 124.250 119.914 -0.263 0.000 2.459 60 V HA 0.436 4.553 4.120 -0.004 0.000 0.295 60 V C 0.040 175.910 176.094 -0.373 0.000 1.029 60 V CA -0.299 61.955 62.300 -0.076 0.000 0.874 60 V CB 0.684 32.555 31.823 0.080 0.000 0.985 60 V HN 0.371 nan 8.190 nan 0.000 0.438 61 F N 1.714 121.719 119.950 0.092 0.000 2.598 61 F HA 0.543 5.067 4.527 -0.004 0.000 0.327 61 F C 1.301 177.128 175.800 0.045 0.000 1.057 61 F CA -0.997 57.034 58.000 0.052 0.000 0.957 61 F CB 1.234 40.253 39.000 0.031 0.000 1.278 61 F HN 0.279 nan 8.300 nan 0.000 0.484 62 N N -0.450 118.389 118.700 0.232 0.000 2.300 62 N HA -0.043 4.695 4.740 -0.004 0.000 0.179 62 N C 0.385 175.964 175.510 0.115 0.000 1.016 62 N CA 1.104 54.232 53.050 0.130 0.000 0.876 62 N CB 0.132 38.670 38.487 0.085 0.000 0.979 62 N HN 0.763 nan 8.380 nan 0.000 0.432 63 T N -3.359 111.269 114.554 0.124 0.000 2.916 63 T HA 0.421 4.769 4.350 -0.004 0.000 0.292 63 T C 1.307 176.015 174.700 0.013 0.000 1.055 63 T CA -0.793 61.342 62.100 0.057 0.000 1.009 63 T CB 1.953 70.838 68.868 0.029 0.000 1.118 63 T HN -0.261 nan 8.240 nan 0.000 0.497 64 V N 1.459 121.365 119.914 -0.014 0.000 2.379 64 V HA -0.032 4.085 4.120 -0.004 0.000 0.245 64 V C 2.792 178.817 176.094 -0.116 0.000 1.044 64 V CA 1.899 64.161 62.300 -0.064 0.000 1.036 64 V CB -0.831 30.971 31.823 -0.035 0.000 0.664 64 V HN 0.991 nan 8.190 nan 0.000 0.453 65 K N 0.764 121.118 120.400 -0.076 0.000 2.015 65 K HA -0.267 4.050 4.320 -0.004 0.000 0.216 65 K C 2.013 178.528 176.600 -0.142 0.000 1.052 65 K CA 2.279 58.516 56.287 -0.083 0.000 0.937 65 K CB -0.352 32.123 32.500 -0.043 0.000 0.719 65 K HN 0.596 nan 8.250 nan 0.000 0.446 66 E N -0.619 119.493 120.200 -0.146 0.000 2.049 66 E HA -0.233 4.114 4.350 -0.004 0.000 0.198 66 E C 2.011 178.246 176.600 -0.608 0.000 1.007 66 E CA 1.485 57.751 56.400 -0.223 0.000 0.809 66 E CB -0.285 29.380 29.700 -0.058 0.000 0.749 66 E HN 0.461 nan 8.360 nan 0.000 0.450 67 A N 1.406 123.674 122.820 -0.921 0.000 1.930 67 A HA -0.229 4.089 4.320 -0.004 0.000 0.217 67 A C 2.075 179.303 177.584 -0.594 0.000 1.175 67 A CA 1.666 52.895 52.037 -1.347 0.000 0.627 67 A CB -0.413 18.073 19.000 -0.856 0.000 0.815 67 A HN 0.110 nan 8.150 nan 0.000 0.443 68 K N -0.019 120.172 120.400 -0.347 0.000 2.032 68 K HA -0.210 4.108 4.320 -0.004 0.000 0.209 68 K C 1.906 178.393 176.600 -0.188 0.000 1.048 68 K CA 1.765 57.928 56.287 -0.207 0.000 0.927 68 K CB -0.232 32.184 32.500 -0.140 0.000 0.712 68 K HN 0.637 nan 8.250 nan 0.000 0.441 69 E N 0.190 120.274 120.200 -0.194 0.000 2.012 69 E HA -0.210 4.137 4.350 -0.004 0.000 0.197 69 E C 2.248 178.774 176.600 -0.125 0.000 1.007 69 E CA 1.156 57.476 56.400 -0.134 0.000 0.816 69 E CB -0.065 29.569 29.700 -0.110 0.000 0.762 69 E HN 0.330 nan 8.360 nan 0.000 0.451 70 Q N -0.323 119.368 119.800 -0.182 0.000 2.291 70 Q HA -0.099 4.239 4.340 -0.004 0.000 0.206 70 Q C 2.123 178.111 176.000 -0.021 0.000 0.976 70 Q CA 1.772 57.535 55.803 -0.068 0.000 0.875 70 Q CB -0.053 28.710 28.738 0.041 0.000 0.927 70 Q HN 0.439 nan 8.270 nan 0.000 0.450 71 T N -5.409 109.089 114.554 -0.094 0.000 2.985 71 T HA 0.339 4.686 4.350 -0.004 0.000 0.254 71 T C 1.247 175.928 174.700 -0.032 0.000 1.021 71 T CA 0.696 62.784 62.100 -0.019 0.000 0.957 71 T CB 0.659 69.527 68.868 -0.001 0.000 1.047 71 T HN 0.303 nan 8.240 nan 0.000 0.511 72 G N 1.781 110.545 108.800 -0.060 0.000 2.143 72 G HA2 -0.047 3.910 3.960 -0.004 0.000 0.248 72 G HA3 -0.047 3.910 3.960 -0.004 0.000 0.248 72 G C 0.340 175.208 174.900 -0.053 0.000 0.991 72 G CA 0.003 45.074 45.100 -0.048 0.000 0.689 72 G HN 1.294 nan 8.290 nan 0.000 0.522 73 A N 0.206 122.984 122.820 -0.069 0.000 2.546 73 A HA 0.573 4.891 4.320 -0.004 0.000 0.243 73 A C 1.538 179.079 177.584 -0.071 0.000 1.063 73 A CA 1.581 53.579 52.037 -0.065 0.000 0.757 73 A CB 0.204 19.156 19.000 -0.081 0.000 0.991 73 A HN 1.570 nan 8.150 nan 0.000 0.503 74 T N -0.925 113.591 114.554 -0.064 0.000 3.054 74 T HA 0.571 4.919 4.350 -0.004 0.000 0.255 74 T C 0.285 174.930 174.700 -0.092 0.000 1.035 74 T CA 0.502 62.550 62.100 -0.086 0.000 0.941 74 T CB -0.118 68.703 68.868 -0.078 0.000 1.026 74 T HN 1.722 nan 8.240 nan 0.000 0.533 75 A N 0.235 123.016 122.820 -0.065 0.000 2.574 75 A HA 0.770 5.088 4.320 -0.004 0.000 0.297 75 A C -0.809 176.749 177.584 -0.044 0.000 1.062 75 A CA -0.729 51.277 52.037 -0.052 0.000 0.686 75 A CB 1.752 20.733 19.000 -0.031 0.000 1.285 75 A HN 0.175 nan 8.150 nan 0.000 0.403 76 S N -0.251 115.426 115.700 -0.038 0.000 2.526 76 S HA 0.739 5.206 4.470 -0.004 0.000 0.293 76 S C -1.558 173.022 174.600 -0.033 0.000 1.092 76 S CA -0.413 57.767 58.200 -0.033 0.000 0.980 76 S CB 1.615 64.795 63.200 -0.033 0.000 1.048 76 S HN 1.860 nan 8.310 nan 0.000 0.483 77 V N 5.911 125.809 119.914 -0.026 0.000 2.588 77 V HA 0.649 4.766 4.120 -0.004 0.000 0.304 77 V C -1.247 174.782 176.094 -0.109 0.000 1.042 77 V CA -0.711 61.543 62.300 -0.077 0.000 0.877 77 V CB 1.515 33.337 31.823 -0.001 0.000 0.996 77 V HN 0.884 nan 8.190 nan 0.000 0.425 78 I N 7.052 127.464 120.570 -0.263 0.000 2.362 78 I HA 0.392 4.559 4.170 -0.004 0.000 0.289 78 I C -0.856 175.037 176.117 -0.372 0.000 0.994 78 I CA -0.272 60.914 61.300 -0.191 0.000 1.158 78 I CB 1.605 39.550 38.000 -0.091 0.000 1.315 78 I HN 0.669 nan 8.210 nan 0.000 0.451 79 Y N 4.682 125.044 120.300 0.103 0.000 2.660 79 Y HA 0.258 4.805 4.550 -0.005 0.000 0.254 79 Y C 0.466 176.437 175.900 0.118 0.000 1.176 79 Y CA -0.384 57.789 58.100 0.120 0.000 1.195 79 Y CB 0.590 39.152 38.460 0.170 0.000 1.190 79 Y HN 0.229 nan 8.280 nan 0.000 0.535 80 V N 4.003 124.027 119.914 0.184 0.000 2.540 80 V HA 0.031 4.148 4.120 -0.004 0.000 0.297 80 V C -1.910 174.280 176.094 0.161 0.000 1.024 80 V CA -1.725 60.677 62.300 0.171 0.000 1.105 80 V CB 0.270 32.185 31.823 0.152 0.000 0.938 80 V HN 0.084 nan 8.190 nan 0.000 0.482 81 P HA 0.081 nan 4.420 nan 0.000 0.267 81 P C -2.023 175.360 177.300 0.138 0.000 1.201 81 P CA -1.091 62.100 63.100 0.153 0.000 0.775 81 P CB -0.144 31.654 31.700 0.162 0.000 0.854 82 P HA -0.199 nan 4.420 nan 0.000 0.219 82 P C -1.207 176.085 177.300 -0.013 0.000 1.158 82 P CA 2.713 65.836 63.100 0.039 0.000 0.895 82 P CB -1.852 29.865 31.700 0.027 0.000 0.792 83 P HA -0.079 nan 4.420 nan 0.000 0.225 83 P C 0.541 177.498 177.300 -0.572 0.000 1.148 83 P CA 1.283 64.219 63.100 -0.274 0.000 0.779 83 P CB -0.303 31.254 31.700 -0.239 0.000 0.780 84 F N -2.891 117.072 119.950 0.023 0.000 2.781 84 F HA 0.422 4.947 4.527 -0.005 0.000 0.322 84 F C 1.927 177.740 175.800 0.022 0.000 1.108 84 F CA -0.231 57.782 58.000 0.022 0.000 1.179 84 F CB -0.427 38.590 39.000 0.028 0.000 1.072 84 F HN -0.195 nan 8.300 nan 0.000 0.545 85 A N 0.369 123.262 122.820 0.122 0.000 1.898 85 A HA 0.052 4.369 4.320 -0.004 0.000 0.216 85 A C 2.394 180.006 177.584 0.048 0.000 1.181 85 A CA 1.726 53.813 52.037 0.084 0.000 0.620 85 A CB -0.855 18.179 19.000 0.056 0.000 0.819 85 A HN 0.250 nan 8.150 nan 0.000 0.442 86 A N -0.074 122.756 122.820 0.017 0.000 1.969 86 A HA 0.197 4.515 4.320 -0.004 0.000 0.218 86 A C 2.457 180.055 177.584 0.022 0.000 1.169 86 A CA 1.870 53.909 52.037 0.004 0.000 0.635 86 A CB -0.907 18.079 19.000 -0.023 0.000 0.810 86 A HN 0.989 nan 8.150 nan 0.000 0.445 87 A N 0.112 122.960 122.820 0.046 0.000 1.883 87 A HA 0.097 4.414 4.320 -0.004 0.000 0.217 87 A C 2.526 180.159 177.584 0.081 0.000 1.186 87 A CA 2.248 54.335 52.037 0.083 0.000 0.624 87 A CB -1.103 18.007 19.000 0.182 0.000 0.822 87 A HN 1.087 nan 8.150 nan 0.000 0.444 88 A N -0.082 122.794 122.820 0.093 0.000 1.908 88 A HA -0.113 4.204 4.320 -0.004 0.000 0.218 88 A C 2.142 179.751 177.584 0.041 0.000 1.181 88 A CA 1.630 53.710 52.037 0.072 0.000 0.627 88 A CB -0.631 18.416 19.000 0.078 0.000 0.818 88 A HN 0.530 nan 8.150 nan 0.000 0.445 89 I N -0.448 120.140 120.570 0.030 0.000 2.202 89 I HA -0.240 3.927 4.170 -0.004 0.000 0.242 89 I C 2.423 178.551 176.117 0.019 0.000 1.091 89 I CA 1.660 62.969 61.300 0.016 0.000 1.368 89 I CB -0.554 37.451 38.000 0.008 0.000 1.058 89 I HN 0.393 nan 8.210 nan 0.000 0.410 90 N N 1.179 119.891 118.700 0.020 0.000 2.137 90 N HA -0.286 4.452 4.740 -0.004 0.000 0.190 90 N C 1.782 177.305 175.510 0.022 0.000 1.017 90 N CA 1.788 54.849 53.050 0.019 0.000 0.859 90 N CB -0.110 38.387 38.487 0.018 0.000 1.002 90 N HN 0.436 nan 8.380 nan 0.000 0.428 91 E N -0.681 119.536 120.200 0.027 0.000 2.072 91 E HA -0.084 4.264 4.350 -0.004 0.000 0.190 91 E C 1.729 178.336 176.600 0.012 0.000 0.982 91 E CA 1.005 57.419 56.400 0.023 0.000 0.803 91 E CB -0.257 29.462 29.700 0.032 0.000 0.755 91 E HN 0.417 nan 8.360 nan 0.000 0.453 92 A N 0.899 123.726 122.820 0.011 0.000 2.015 92 A HA -0.077 4.240 4.320 -0.004 0.000 0.219 92 A C 2.096 179.683 177.584 0.005 0.000 1.163 92 A CA 0.851 52.888 52.037 -0.000 0.000 0.646 92 A CB -0.445 18.553 19.000 -0.003 0.000 0.806 92 A HN 0.351 nan 8.150 nan 0.000 0.448 93 I N -0.704 119.875 120.570 0.016 0.000 2.233 93 I HA -0.196 3.971 4.170 -0.004 0.000 0.243 93 I C 2.201 178.329 176.117 0.019 0.000 1.093 93 I CA 1.803 63.118 61.300 0.025 0.000 1.380 93 I CB -0.315 37.702 38.000 0.029 0.000 1.067 93 I HN 0.348 nan 8.210 nan 0.000 0.413 94 D N 0.965 121.374 120.400 0.014 0.000 2.218 94 D HA -0.135 4.502 4.640 -0.004 0.000 0.204 94 D C 1.892 178.194 176.300 0.002 0.000 0.976 94 D CA 1.118 55.125 54.000 0.011 0.000 0.853 94 D CB 0.171 40.978 40.800 0.011 0.000 0.939 94 D HN 0.307 nan 8.370 nan 0.000 0.481 95 A N -0.113 122.704 122.820 -0.005 0.000 2.251 95 A HA 0.151 4.469 4.320 -0.004 0.000 0.209 95 A C 0.459 178.029 177.584 -0.022 0.000 1.187 95 A CA 0.303 52.329 52.037 -0.019 0.000 0.823 95 A CB -0.295 18.686 19.000 -0.032 0.000 0.846 95 A HN 0.300 nan 8.150 nan 0.000 0.486 96 E N -0.760 119.434 120.200 -0.009 0.000 2.389 96 E HA -0.140 4.207 4.350 -0.004 0.000 0.243 96 E C -0.584 175.996 176.600 -0.033 0.000 1.154 96 E CA 0.359 56.754 56.400 -0.008 0.000 0.723 96 E CB -2.011 27.687 29.700 -0.004 0.000 1.261 96 E HN 0.344 nan 8.360 nan 0.000 0.390 97 V N 0.229 120.120 119.914 -0.038 0.000 2.529 97 V HA -0.022 4.096 4.120 -0.004 0.000 0.292 97 V C -0.956 175.086 176.094 -0.087 0.000 1.028 97 V CA -0.597 61.664 62.300 -0.065 0.000 1.074 97 V CB 0.735 32.528 31.823 -0.050 0.000 0.958 97 V HN 0.113 nan 8.190 nan 0.000 0.481 98 P HA -0.076 nan 4.420 nan 0.000 0.215 98 P C -0.049 177.125 177.300 -0.209 0.000 1.153 98 P CA 0.943 63.819 63.100 -0.372 0.000 0.853 98 P CB 0.218 31.510 31.700 -0.681 0.000 0.788 99 L N -0.929 120.221 121.223 -0.123 0.000 2.381 99 L HA 0.440 4.778 4.340 -0.004 0.000 0.274 99 L C -1.276 175.582 176.870 -0.019 0.000 0.988 99 L CA -0.740 54.085 54.840 -0.025 0.000 0.824 99 L CB 2.004 44.056 42.059 -0.011 0.000 1.263 99 L HN -0.383 nan 8.230 nan 0.000 0.410 100 V N 5.697 125.613 119.914 0.003 0.000 2.443 100 V HA 0.516 4.634 4.120 -0.004 0.000 0.293 100 V C -0.578 175.507 176.094 -0.016 0.000 1.021 100 V CA -0.719 61.577 62.300 -0.008 0.000 0.848 100 V CB 1.803 33.629 31.823 0.006 0.000 0.998 100 V HN 0.480 nan 8.190 nan 0.000 0.424 101 V N 3.883 123.770 119.914 -0.043 0.000 2.328 101 V HA 0.312 4.430 4.120 -0.004 0.000 0.278 101 V C 0.054 176.080 176.094 -0.113 0.000 1.021 101 V CA -0.428 61.832 62.300 -0.067 0.000 0.838 101 V CB 1.441 33.220 31.823 -0.073 0.000 0.999 101 V HN 0.992 nan 8.190 nan 0.000 0.447 102 C N 6.853 126.094 119.300 -0.098 0.000 2.251 102 C HA 0.485 4.942 4.460 -0.004 0.000 0.323 102 C C 1.522 176.428 174.990 -0.140 0.000 1.241 102 C CA -0.481 58.465 59.018 -0.121 0.000 1.601 102 C CB -0.530 27.172 27.740 -0.063 0.000 2.251 102 C HN 0.815 nan 8.230 nan 0.000 0.488 103 I N 3.329 123.757 120.570 -0.238 0.000 2.339 103 I HA -0.005 4.163 4.170 -0.004 0.000 0.245 103 I C 1.776 177.844 176.117 -0.081 0.000 1.096 103 I CA 0.899 62.083 61.300 -0.194 0.000 1.408 103 I CB -1.612 36.162 38.000 -0.376 0.000 1.092 103 I HN 0.614 nan 8.210 nan 0.000 0.423 104 T N 3.789 118.300 114.554 -0.073 0.000 2.658 104 T HA -0.156 4.191 4.350 -0.004 0.000 0.252 104 T C 0.464 175.171 174.700 0.012 0.000 1.021 104 T CA 0.581 62.686 62.100 0.007 0.000 1.169 104 T CB -0.084 68.797 68.868 0.022 0.000 1.015 104 T HN 0.309 nan 8.240 nan 0.000 0.489 105 E N 1.460 121.680 120.200 0.033 0.000 2.248 105 E HA 0.476 4.823 4.350 -0.004 0.000 0.272 105 E C 1.153 177.770 176.600 0.029 0.000 1.008 105 E CA -0.033 56.383 56.400 0.026 0.000 0.856 105 E CB 0.644 30.364 29.700 0.034 0.000 1.120 105 E HN 0.781 nan 8.360 nan 0.000 0.397 106 G N 3.435 112.248 108.800 0.020 0.000 2.194 106 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.236 106 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.236 106 G C 0.294 175.201 174.900 0.012 0.000 0.987 106 G CA 0.018 45.130 45.100 0.018 0.000 0.635 106 G HN 0.546 nan 8.290 nan 0.000 0.520 107 I N 2.709 123.286 120.570 0.011 0.000 2.741 107 I HA 0.131 4.299 4.170 -0.004 0.000 0.288 107 I C -1.397 174.723 176.117 0.005 0.000 1.192 107 I CA -1.287 60.014 61.300 0.002 0.000 1.426 107 I CB 0.416 38.420 38.000 0.005 0.000 1.367 107 I HN -0.054 nan 8.210 nan 0.000 0.563 108 P HA -0.025 nan 4.420 nan 0.000 0.265 108 P C 0.227 177.536 177.300 0.016 0.000 1.187 108 P CA 0.052 63.149 63.100 -0.005 0.000 0.766 108 P CB 0.490 32.171 31.700 -0.031 0.000 0.820 109 Q N 1.389 121.219 119.800 0.049 0.000 2.124 109 Q HA -0.263 4.074 4.340 -0.004 0.000 0.202 109 Q C 1.999 177.990 176.000 -0.014 0.000 0.977 109 Q CA 1.405 57.274 55.803 0.110 0.000 0.850 109 Q CB -0.178 28.690 28.738 0.216 0.000 0.901 109 Q HN 0.594 nan 8.270 nan 0.000 0.429 110 Q N 0.746 120.518 119.800 -0.047 0.000 2.135 110 Q HA -0.223 4.114 4.340 -0.004 0.000 0.204 110 Q C 0.982 176.919 176.000 -0.105 0.000 0.981 110 Q CA 1.609 57.351 55.803 -0.101 0.000 0.856 110 Q CB 0.135 28.826 28.738 -0.078 0.000 0.902 110 Q HN 0.315 nan 8.270 nan 0.000 0.425 111 D N -0.276 120.082 120.400 -0.071 0.000 2.117 111 D HA -0.150 4.487 4.640 -0.004 0.000 0.197 111 D C 1.731 177.994 176.300 -0.061 0.000 0.987 111 D CA 1.043 55.003 54.000 -0.066 0.000 0.829 111 D CB -0.010 40.757 40.800 -0.056 0.000 0.961 111 D HN 0.256 nan 8.370 nan 0.000 0.460 112 M N 0.048 119.623 119.600 -0.043 0.000 2.229 112 M HA -0.054 4.424 4.480 -0.004 0.000 0.264 112 M C 2.120 178.363 176.300 -0.096 0.000 1.063 112 M CA 0.523 55.808 55.300 -0.025 0.000 1.114 112 M CB -0.612 32.029 32.600 0.068 0.000 1.387 112 M HN -0.072 nan 8.290 nan 0.000 0.420 113 V N 0.110 119.893 119.914 -0.218 0.000 2.358 113 V HA -0.264 3.853 4.120 -0.004 0.000 0.246 113 V C 2.402 178.402 176.094 -0.158 0.000 1.047 113 V CA 1.595 63.708 62.300 -0.312 0.000 1.035 113 V CB -0.612 30.928 31.823 -0.472 0.000 0.658 113 V HN 0.438 nan 8.190 nan 0.000 0.452 114 R N -0.394 120.029 120.500 -0.129 0.000 2.066 114 R HA -0.102 4.235 4.340 -0.004 0.000 0.232 114 R C 2.256 178.533 176.300 -0.038 0.000 1.131 114 R CA 1.317 57.364 56.100 -0.090 0.000 0.955 114 R CB -0.724 29.517 30.300 -0.099 0.000 0.851 114 R HN 0.367 nan 8.270 nan 0.000 0.432 115 V N 1.906 121.792 119.914 -0.046 0.000 2.392 115 V HA -0.283 3.835 4.120 -0.004 0.000 0.249 115 V C 2.187 178.256 176.094 -0.043 0.000 1.059 115 V CA 1.773 64.055 62.300 -0.031 0.000 1.051 115 V CB -0.409 31.397 31.823 -0.029 0.000 0.658 115 V HN 0.321 nan 8.190 nan 0.000 0.455 116 K N -1.146 119.216 120.400 -0.062 0.000 2.097 116 K HA -0.194 4.124 4.320 -0.004 0.000 0.205 116 K C 2.210 178.750 176.600 -0.100 0.000 1.050 116 K CA 1.309 57.531 56.287 -0.109 0.000 0.938 116 K CB -0.413 32.027 32.500 -0.101 0.000 0.718 116 K HN 0.591 nan 8.250 nan 0.000 0.442 117 H N 1.737 120.729 119.070 -0.129 0.000 2.265 117 H HA -0.177 4.376 4.556 -0.004 0.000 0.295 117 H C 2.252 177.522 175.328 -0.096 0.000 1.084 117 H CA 2.095 58.080 56.048 -0.106 0.000 1.261 117 H CB 0.095 29.802 29.762 -0.092 0.000 1.360 117 H HN 0.099 nan 8.280 nan 0.000 0.487 118 R N 0.060 120.602 120.500 0.070 0.000 2.083 118 R HA -0.144 4.194 4.340 -0.004 0.000 0.237 118 R C 2.816 179.075 176.300 -0.068 0.000 1.137 118 R CA 1.646 57.755 56.100 0.015 0.000 0.951 118 R CB -0.416 29.907 30.300 0.038 0.000 0.851 118 R HN 0.327 nan 8.270 nan 0.000 0.434 119 L N 1.004 122.162 121.223 -0.108 0.000 1.990 119 L HA -0.174 4.164 4.340 -0.004 0.000 0.213 119 L C 2.076 178.768 176.870 -0.297 0.000 1.072 119 L CA 1.726 56.455 54.840 -0.186 0.000 0.755 119 L CB -0.292 41.598 42.059 -0.282 0.000 0.889 119 L HN 0.274 nan 8.230 nan 0.000 0.432 120 L N -0.915 120.085 121.223 -0.372 0.000 2.362 120 L HA -0.120 4.218 4.340 -0.004 0.000 0.219 120 L C 1.813 178.610 176.870 -0.122 0.000 1.134 120 L CA 0.628 55.282 54.840 -0.310 0.000 0.807 120 L CB -0.402 41.497 42.059 -0.267 0.000 0.927 120 L HN 0.209 nan 8.230 nan 0.000 0.447 121 R N 0.195 120.617 120.500 -0.129 0.000 2.480 121 R HA 0.058 4.395 4.340 -0.004 0.000 0.277 121 R C -0.276 176.015 176.300 -0.015 0.000 1.008 121 R CA -0.111 55.939 56.100 -0.084 0.000 1.090 121 R CB 0.168 30.385 30.300 -0.138 0.000 1.234 121 R HN 0.354 nan 8.270 nan 0.000 0.549 122 Q N -2.872 116.949 119.800 0.034 0.000 2.565 122 Q HA 0.528 4.865 4.340 -0.004 0.000 0.294 122 Q C 0.045 176.120 176.000 0.126 0.000 1.005 122 Q CA -0.898 54.945 55.803 0.066 0.000 0.771 122 Q CB 1.012 29.784 28.738 0.057 0.000 1.486 122 Q HN -0.061 nan 8.270 nan 0.000 0.422 123 G N -0.373 108.484 108.800 0.096 0.000 3.651 123 G HA2 0.128 4.086 3.960 -0.004 0.000 0.267 123 G HA3 0.128 4.086 3.960 -0.004 0.000 0.267 123 G C 0.279 175.228 174.900 0.082 0.000 1.009 123 G CA -0.326 44.821 45.100 0.079 0.000 0.866 123 G HN 0.289 nan 8.290 nan 0.000 0.488 124 K N 0.693 121.158 120.400 0.109 0.000 2.021 124 K HA 0.074 4.392 4.320 -0.004 0.000 0.205 124 K C 0.703 177.416 176.600 0.189 0.000 1.047 124 K CA 0.704 57.073 56.287 0.136 0.000 0.943 124 K CB -0.568 31.976 32.500 0.073 0.000 0.725 124 K HN 0.119 nan 8.250 nan 0.000 0.439 125 T N 2.676 117.322 114.554 0.154 0.000 2.771 125 T HA 0.253 4.600 4.350 -0.004 0.000 0.291 125 T C -0.111 174.720 174.700 0.219 0.000 0.954 125 T CA -0.459 61.737 62.100 0.160 0.000 1.045 125 T CB 1.227 70.164 68.868 0.114 0.000 0.917 125 T HN -0.057 nan 8.240 nan 0.000 0.484 126 R N 3.213 123.824 120.500 0.186 0.000 2.338 126 R HA 0.592 4.930 4.340 -0.004 0.000 0.317 126 R C -1.486 174.897 176.300 0.137 0.000 0.968 126 R CA -1.077 55.077 56.100 0.089 0.000 0.849 126 R CB 0.197 30.530 30.300 0.055 0.000 1.128 126 R HN 0.484 nan 8.270 nan 0.000 0.448 127 L N 5.667 127.022 121.223 0.220 0.000 2.322 127 L HA 0.624 4.961 4.340 -0.004 0.000 0.281 127 L C -1.185 175.734 176.870 0.082 0.000 1.014 127 L CA -0.384 54.535 54.840 0.131 0.000 0.815 127 L CB 1.255 43.385 42.059 0.117 0.000 1.247 127 L HN 0.737 nan 8.230 nan 0.000 0.421 128 I N 5.557 126.140 120.570 0.021 0.000 2.406 128 I HA 0.816 4.983 4.170 -0.004 0.000 0.290 128 I C 0.571 176.671 176.117 -0.029 0.000 0.999 128 I CA -0.190 61.101 61.300 -0.015 0.000 1.124 128 I CB 1.342 39.323 38.000 -0.032 0.000 1.289 128 I HN 0.872 nan 8.210 nan 0.000 0.441 129 G N 7.257 116.034 108.800 -0.039 0.000 2.409 129 G HA2 -0.080 3.877 3.960 -0.004 0.000 0.421 129 G HA3 -0.080 3.877 3.960 -0.004 0.000 0.421 129 G C -3.164 171.720 174.900 -0.027 0.000 1.259 129 G CA -0.883 44.191 45.100 -0.042 0.000 1.011 129 G HN 0.422 nan 8.290 nan 0.000 0.497 130 P HA 0.212 nan 4.420 nan 0.000 0.312 130 P C 0.455 177.736 177.300 -0.032 0.000 1.307 130 P CA 0.547 63.631 63.100 -0.027 0.000 0.738 130 P CB 0.194 31.887 31.700 -0.013 0.000 1.422 131 N N -2.171 116.515 118.700 -0.024 0.000 2.707 131 N HA -0.174 4.563 4.740 -0.004 0.000 0.253 131 N C -0.656 174.838 175.510 -0.026 0.000 0.998 131 N CA 0.552 53.591 53.050 -0.017 0.000 0.751 131 N CB -1.816 36.663 38.487 -0.014 0.000 0.920 131 N HN 0.665 nan 8.380 nan 0.000 0.539 132 C N -2.046 117.234 119.300 -0.033 0.000 2.848 132 C HA 0.827 5.285 4.460 -0.004 0.000 0.317 132 C C -1.388 173.593 174.990 -0.016 0.000 1.260 132 C CA -1.327 57.672 59.018 -0.031 0.000 1.656 132 C CB 1.932 29.645 27.740 -0.046 0.000 2.174 132 C HN 0.281 nan 8.230 nan 0.000 0.479 133 P HA 0.313 nan 4.420 nan 0.000 0.257 133 P C 0.780 178.098 177.300 0.029 0.000 1.241 133 P CA 1.560 64.695 63.100 0.058 0.000 0.816 133 P CB 0.358 32.148 31.700 0.149 0.000 1.150 134 G N -0.564 108.235 108.800 -0.001 0.000 2.500 134 G HA2 -0.070 3.887 3.960 -0.004 0.000 0.209 134 G HA3 -0.070 3.887 3.960 -0.004 0.000 0.209 134 G C -1.445 173.450 174.900 -0.008 0.000 1.283 134 G CA -0.255 44.833 45.100 -0.020 0.000 0.960 134 G HN 0.285 nan 8.290 nan 0.000 0.528 135 V N 0.267 120.166 119.914 -0.025 0.000 2.823 135 V HA 0.890 5.008 4.120 -0.004 0.000 0.312 135 V C -0.538 175.520 176.094 -0.060 0.000 1.072 135 V CA -0.215 62.068 62.300 -0.027 0.000 0.937 135 V CB 1.679 33.487 31.823 -0.025 0.000 1.013 135 V HN 1.556 nan 8.190 nan 0.000 0.430 136 I N 4.679 125.206 120.570 -0.072 0.000 2.644 136 I HA 0.518 4.686 4.170 -0.004 0.000 0.291 136 I C -1.631 174.458 176.117 -0.046 0.000 1.180 136 I CA -0.538 60.693 61.300 -0.115 0.000 1.040 136 I CB 2.047 39.838 38.000 -0.349 0.000 1.255 136 I HN 0.715 nan 8.210 nan 0.000 0.422 137 N N 8.830 127.542 118.700 0.019 0.000 2.609 137 N HA 0.451 5.188 4.740 -0.004 0.000 0.234 137 N C -2.703 172.882 175.510 0.125 0.000 1.001 137 N CA -2.167 50.930 53.050 0.079 0.000 0.926 137 N CB 1.118 39.685 38.487 0.134 0.000 1.130 137 N HN 0.244 nan 8.380 nan 0.000 0.510 138 P HA -0.002 nan 4.420 nan 0.000 0.252 138 P C 0.776 178.188 177.300 0.188 0.000 1.147 138 P CA 1.119 64.336 63.100 0.195 0.000 0.779 138 P CB 0.013 31.825 31.700 0.187 0.000 0.733 139 G N 3.138 112.074 108.800 0.227 0.000 2.253 139 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.251 139 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.251 139 G C 0.954 175.865 174.900 0.019 0.000 0.998 139 G CA 0.193 45.317 45.100 0.040 0.000 0.621 139 G HN 0.528 nan 8.290 nan 0.000 0.524 140 E N -1.532 118.730 120.200 0.104 0.000 2.290 140 E HA 0.363 4.710 4.350 -0.004 0.000 0.199 140 E C 0.407 177.076 176.600 0.116 0.000 0.912 140 E CA 0.797 57.248 56.400 0.085 0.000 0.924 140 E CB 1.133 30.893 29.700 0.100 0.000 0.901 140 E HN 0.502 nan 8.360 nan 0.000 0.487 141 C N 1.342 120.750 119.300 0.180 0.000 3.046 141 C HA 0.349 4.807 4.460 -0.004 0.000 0.388 141 C C -1.843 173.232 174.990 0.140 0.000 1.041 141 C CA -0.799 58.319 59.018 0.166 0.000 1.241 141 C CB 0.941 28.744 27.740 0.105 0.000 1.638 141 C HN 0.225 nan 8.230 nan 0.000 0.539 142 K N 6.152 126.627 120.400 0.125 0.000 2.502 142 K HA 0.759 5.077 4.320 -0.004 0.000 0.254 142 K C -1.555 175.039 176.600 -0.011 0.000 0.947 142 K CA -0.490 55.771 56.287 -0.044 0.000 0.834 142 K CB 0.874 33.193 32.500 -0.301 0.000 1.112 142 K HN 0.753 nan 8.250 nan 0.000 0.427 143 I N 4.499 125.053 120.570 -0.027 0.000 2.420 143 I HA 0.534 4.701 4.170 -0.004 0.000 0.282 143 I C 0.133 176.244 176.117 -0.011 0.000 1.019 143 I CA -0.383 60.919 61.300 0.004 0.000 1.130 143 I CB 1.534 39.535 38.000 0.002 0.000 1.262 143 I HN 1.021 nan 8.210 nan 0.000 0.454 144 G N 5.523 114.341 108.800 0.029 0.000 2.315 144 G HA2 -0.011 3.946 3.960 -0.004 0.000 0.296 144 G HA3 -0.011 3.946 3.960 -0.004 0.000 0.296 144 G C -0.187 174.703 174.900 -0.016 0.000 1.289 144 G CA -0.411 44.695 45.100 0.011 0.000 0.996 144 G HN 0.688 nan 8.290 nan 0.000 0.487 145 I N -1.106 119.426 120.570 -0.063 0.000 3.891 145 I HA 0.458 4.626 4.170 -0.004 0.000 0.331 145 I C 1.014 177.149 176.117 0.031 0.000 1.406 145 I CA -0.485 60.759 61.300 -0.094 0.000 1.139 145 I CB 0.122 38.036 38.000 -0.143 0.000 1.056 145 I HN 0.574 nan 8.210 nan 0.000 0.399 146 M N 2.580 122.154 119.600 -0.042 0.000 2.255 146 M HA 0.538 5.015 4.480 -0.004 0.000 0.336 146 M C -2.734 173.398 176.300 -0.281 0.000 1.135 146 M CA -2.251 52.911 55.300 -0.230 0.000 1.145 146 M CB -0.365 32.162 32.600 -0.121 0.000 1.473 146 M HN -0.114 nan 8.290 nan 0.000 0.462 147 P HA 0.142 nan 4.420 nan 0.000 0.269 147 P C 0.695 177.932 177.300 -0.106 0.000 1.252 147 P CA 0.188 63.196 63.100 -0.154 0.000 0.780 147 P CB 0.197 31.800 31.700 -0.161 0.000 0.829 148 G N 3.634 112.328 108.800 -0.176 0.000 2.408 148 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.217 148 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.217 148 G C 1.431 176.436 174.900 0.176 0.000 1.150 148 G CA 0.421 45.315 45.100 -0.344 0.000 0.776 148 G HN 0.703 nan 8.290 nan 0.000 0.542 149 H N 1.478 120.656 119.070 0.180 0.000 2.457 149 H HA -0.096 4.457 4.556 -0.004 0.000 0.297 149 H C 2.334 177.759 175.328 0.163 0.000 1.092 149 H CA 1.296 57.464 56.048 0.199 0.000 1.309 149 H CB -0.544 29.299 29.762 0.135 0.000 1.382 149 H HN 0.549 nan 8.280 nan 0.000 0.535 150 I N -0.494 119.783 120.570 -0.488 0.000 2.830 150 I HA 0.023 4.191 4.170 -0.004 0.000 0.263 150 I C 0.029 176.053 176.117 -0.155 0.000 1.230 150 I CA 0.193 61.276 61.300 -0.362 0.000 1.480 150 I CB -0.518 37.268 38.000 -0.357 0.000 1.095 150 I HN -0.035 nan 8.210 nan 0.000 0.455 151 H N 2.502 121.540 119.070 -0.052 0.000 2.511 151 H HA 0.537 5.090 4.556 -0.005 0.000 0.346 151 H C -0.350 175.017 175.328 0.065 0.000 1.128 151 H CA -0.419 55.640 56.048 0.019 0.000 1.342 151 H CB 0.907 30.686 29.762 0.028 0.000 1.470 151 H HN 0.120 nan 8.280 nan 0.000 0.546 152 K N 2.439 122.933 120.400 0.157 0.000 2.507 152 K HA 0.273 4.590 4.320 -0.004 0.000 0.251 152 K C -0.784 175.887 176.600 0.117 0.000 0.943 152 K CA -1.106 55.254 56.287 0.122 0.000 0.794 152 K CB 1.493 34.037 32.500 0.073 0.000 1.188 152 K HN 0.392 nan 8.250 nan 0.000 0.428 153 K N 1.806 122.274 120.400 0.114 0.000 2.524 153 K HA 0.226 4.544 4.320 -0.004 0.000 0.279 153 K C -0.060 176.586 176.600 0.076 0.000 0.993 153 K CA 1.145 57.491 56.287 0.099 0.000 1.030 153 K CB 0.569 33.121 32.500 0.088 0.000 0.891 153 K HN 0.812 nan 8.250 nan 0.000 0.488 154 G N 2.669 111.512 108.800 0.072 0.000 2.604 154 G HA2 0.217 4.174 3.960 -0.004 0.000 0.242 154 G HA3 0.217 4.174 3.960 -0.004 0.000 0.242 154 G C -0.743 174.185 174.900 0.047 0.000 1.208 154 G CA -0.732 44.402 45.100 0.056 0.000 0.912 154 G HN 0.463 nan 8.290 nan 0.000 0.502 155 R N -0.819 119.708 120.500 0.045 0.000 2.397 155 R HA 0.358 4.695 4.340 -0.004 0.000 0.241 155 R C 0.035 176.377 176.300 0.070 0.000 0.914 155 R CA -0.014 56.106 56.100 0.033 0.000 1.071 155 R CB 0.530 30.803 30.300 -0.046 0.000 1.116 155 R HN 0.223 nan 8.270 nan 0.000 0.524 156 I N 1.082 121.690 120.570 0.062 0.000 2.321 156 I HA 0.304 4.471 4.170 -0.004 0.000 0.291 156 I C 0.814 176.818 176.117 -0.187 0.000 0.998 156 I CA -1.330 59.969 61.300 -0.002 0.000 1.227 156 I CB 0.845 38.860 38.000 0.025 0.000 1.368 156 I HN 0.029 nan 8.210 nan 0.000 0.466 157 G N 7.025 115.538 108.800 -0.479 0.000 2.372 157 G HA2 0.666 4.623 3.960 -0.004 0.000 0.283 157 G HA3 0.666 4.623 3.960 -0.004 0.000 0.283 157 G C -0.464 174.019 174.900 -0.696 0.000 1.177 157 G CA -0.347 44.065 45.100 -1.148 0.000 0.842 157 G HN 0.508 nan 8.290 nan 0.000 0.503 158 I N 1.577 122.026 120.570 -0.201 0.000 2.466 158 I HA 0.358 4.525 4.170 -0.004 0.000 0.289 158 I C -0.682 175.668 176.117 0.388 0.000 1.026 158 I CA -1.015 60.362 61.300 0.128 0.000 1.078 158 I CB 2.299 40.362 38.000 0.106 0.000 1.249 158 I HN 0.287 nan 8.210 nan 0.000 0.429 159 V N 5.557 125.725 119.914 0.424 0.000 2.604 159 V HA 0.771 4.888 4.120 -0.004 0.000 0.305 159 V C -0.769 175.532 176.094 0.345 0.000 1.043 159 V CA 0.051 62.568 62.300 0.362 0.000 0.888 159 V CB 2.098 34.132 31.823 0.352 0.000 0.995 159 V HN 0.798 nan 8.190 nan 0.000 0.429 160 S N 5.049 120.888 115.700 0.231 0.000 2.537 160 S HA 0.544 5.011 4.470 -0.004 0.000 0.270 160 S C 0.228 174.871 174.600 0.073 0.000 1.142 160 S CA -0.723 57.613 58.200 0.227 0.000 0.870 160 S CB 2.104 65.392 63.200 0.146 0.000 1.112 160 S HN 0.811 nan 8.310 nan 0.000 0.466 161 R N 1.002 121.564 120.500 0.104 0.000 2.297 161 R HA 0.167 4.504 4.340 -0.004 0.000 0.197 161 R C 0.373 176.669 176.300 -0.007 0.000 0.943 161 R CA 0.411 56.502 56.100 -0.015 0.000 1.038 161 R CB 0.206 30.521 30.300 0.026 0.000 0.957 161 R HN 0.717 nan 8.270 nan 0.000 0.484 162 S N -2.225 113.478 115.700 0.006 0.000 2.677 162 S HA 0.617 5.084 4.470 -0.004 0.000 0.304 162 S C 0.722 175.252 174.600 -0.117 0.000 1.108 162 S CA -0.681 57.495 58.200 -0.041 0.000 0.944 162 S CB 2.036 65.220 63.200 -0.028 0.000 1.127 162 S HN 0.062 nan 8.310 nan 0.000 0.511 163 G N 0.643 109.332 108.800 -0.185 0.000 2.726 163 G HA2 0.097 4.055 3.960 -0.004 0.000 0.221 163 G HA3 0.097 4.055 3.960 -0.004 0.000 0.221 163 G C 1.429 175.767 174.900 -0.936 0.000 1.327 163 G CA 0.699 45.567 45.100 -0.386 0.000 0.884 163 G HN 0.938 nan 8.290 nan 0.000 0.581 164 T N 0.210 114.403 114.554 -0.601 0.000 2.759 164 T HA -0.156 4.191 4.350 -0.004 0.000 0.269 164 T C 2.361 176.842 174.700 -0.365 0.000 1.042 164 T CA 1.522 63.316 62.100 -0.510 0.000 1.140 164 T CB -0.404 68.403 68.868 -0.101 0.000 0.864 164 T HN 0.080 nan 8.240 nan 0.000 0.455 165 L N 2.006 123.085 121.223 -0.240 0.000 2.079 165 L HA -0.053 4.285 4.340 -0.004 0.000 0.210 165 L C 2.492 179.280 176.870 -0.137 0.000 1.081 165 L CA 2.047 56.803 54.840 -0.140 0.000 0.752 165 L CB -1.363 40.659 42.059 -0.062 0.000 0.896 165 L HN 0.350 nan 8.230 nan 0.000 0.433 166 T N -1.406 113.019 114.554 -0.215 0.000 2.857 166 T HA -0.143 4.204 4.350 -0.004 0.000 0.266 166 T C 1.677 176.376 174.700 -0.002 0.000 1.048 166 T CA 1.440 63.479 62.100 -0.100 0.000 1.139 166 T CB -0.385 68.429 68.868 -0.091 0.000 0.874 166 T HN 0.284 nan 8.240 nan 0.000 0.455 167 Y N 1.720 122.027 120.300 0.012 0.000 2.181 167 Y HA 0.018 4.565 4.550 -0.005 0.000 0.288 167 Y C 2.580 178.462 175.900 -0.029 0.000 1.146 167 Y CA -0.230 57.855 58.100 -0.026 0.000 1.164 167 Y CB -0.926 37.529 38.460 -0.007 0.000 0.982 167 Y HN 0.124 nan 8.280 nan 0.000 0.515 168 E N 0.399 120.645 120.200 0.075 0.000 2.058 168 E HA -0.214 4.133 4.350 -0.004 0.000 0.194 168 E C 2.430 179.062 176.600 0.053 0.000 0.997 168 E CA 1.292 57.718 56.400 0.044 0.000 0.801 168 E CB -0.355 29.326 29.700 -0.032 0.000 0.746 168 E HN 0.379 nan 8.360 nan 0.000 0.450 169 A N 0.638 123.465 122.820 0.011 0.000 1.865 169 A HA -0.177 4.140 4.320 -0.004 0.000 0.217 169 A C 2.654 180.241 177.584 0.005 0.000 1.191 169 A CA 1.898 53.935 52.037 0.001 0.000 0.623 169 A CB -0.939 18.066 19.000 0.008 0.000 0.826 169 A HN 0.177 nan 8.150 nan 0.000 0.444 170 V N -0.202 119.714 119.914 0.004 0.000 2.287 170 V HA -0.331 3.786 4.120 -0.004 0.000 0.248 170 V C 2.515 178.573 176.094 -0.059 0.000 1.053 170 V CA 2.734 64.994 62.300 -0.067 0.000 1.027 170 V CB -1.032 30.654 31.823 -0.228 0.000 0.646 170 V HN 0.896 nan 8.190 nan 0.000 0.447 171 H N 0.180 119.190 119.070 -0.099 0.000 2.319 171 H HA -0.228 4.326 4.556 -0.004 0.000 0.299 171 H C 2.329 177.623 175.328 -0.056 0.000 1.092 171 H CA 2.445 58.444 56.048 -0.082 0.000 1.302 171 H CB -0.190 29.538 29.762 -0.057 0.000 1.373 171 H HN 0.455 nan 8.280 nan 0.000 0.497 172 Q N -0.636 119.096 119.800 -0.113 0.000 2.135 172 Q HA -0.162 4.175 4.340 -0.004 0.000 0.204 172 Q C 2.347 178.259 176.000 -0.147 0.000 0.981 172 Q CA 2.395 58.105 55.803 -0.156 0.000 0.856 172 Q CB 0.004 28.708 28.738 -0.056 0.000 0.902 172 Q HN 0.789 nan 8.270 nan 0.000 0.425 173 T N -2.029 112.470 114.554 -0.093 0.000 2.737 173 T HA -0.171 4.176 4.350 -0.004 0.000 0.265 173 T C 2.055 176.721 174.700 -0.057 0.000 1.038 173 T CA 1.652 63.727 62.100 -0.041 0.000 1.144 173 T CB -1.025 67.839 68.868 -0.006 0.000 0.866 173 T HN 0.457 nan 8.240 nan 0.000 0.434 174 T N 0.370 114.860 114.554 -0.107 0.000 2.788 174 T HA -0.142 4.206 4.350 -0.004 0.000 0.268 174 T C 2.053 176.661 174.700 -0.153 0.000 1.044 174 T CA 0.888 62.925 62.100 -0.105 0.000 1.139 174 T CB -0.643 68.160 68.868 -0.109 0.000 0.867 174 T HN 0.211 nan 8.240 nan 0.000 0.454 175 Q N 1.165 120.800 119.800 -0.275 0.000 2.508 175 Q HA 0.011 4.348 4.340 -0.004 0.000 0.214 175 Q C 1.918 177.823 176.000 -0.158 0.000 0.979 175 Q CA 1.088 56.745 55.803 -0.242 0.000 0.911 175 Q CB -0.114 28.432 28.738 -0.320 0.000 0.969 175 Q HN 0.800 nan 8.270 nan 0.000 0.504 176 V N -4.789 115.049 119.914 -0.127 0.000 3.070 176 V HA 0.492 4.609 4.120 -0.004 0.000 0.345 176 V C 0.580 176.682 176.094 0.014 0.000 1.403 176 V CA -0.047 62.173 62.300 -0.133 0.000 1.155 176 V CB 0.059 31.747 31.823 -0.226 0.000 1.140 176 V HN 0.150 nan 8.190 nan 0.000 0.505 177 G N 1.282 110.091 108.800 0.016 0.000 2.274 177 G HA2 -0.171 3.786 3.960 -0.004 0.000 0.251 177 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.251 177 G C -0.172 174.802 174.900 0.124 0.000 0.836 177 G CA 0.959 46.096 45.100 0.062 0.000 1.246 177 G HN 0.609 nan 8.290 nan 0.000 0.355 178 L N 0.739 122.026 121.223 0.107 0.000 2.753 178 L HA 0.617 4.954 4.340 -0.004 0.000 0.238 178 L C 1.643 178.580 176.870 0.112 0.000 1.028 178 L CA 2.185 57.115 54.840 0.150 0.000 0.966 178 L CB -0.397 41.787 42.059 0.207 0.000 1.681 178 L HN 2.138 nan 8.230 nan 0.000 0.511 179 G N 0.625 109.472 108.800 0.079 0.000 2.758 179 G HA2 -0.093 3.864 3.960 -0.004 0.000 0.686 179 G HA3 -0.093 3.864 3.960 -0.004 0.000 0.686 179 G C -0.832 174.110 174.900 0.070 0.000 1.389 179 G CA -0.593 44.549 45.100 0.070 0.000 0.845 179 G HN 0.244 nan 8.290 nan 0.000 0.572 180 Q N -0.417 119.427 119.800 0.073 0.000 2.353 180 Q HA 0.687 5.025 4.340 -0.004 0.000 0.268 180 Q C 1.097 177.135 176.000 0.063 0.000 1.045 180 Q CA -0.188 55.652 55.803 0.061 0.000 0.811 180 Q CB 1.962 30.762 28.738 0.103 0.000 1.305 180 Q HN 0.919 nan 8.270 nan 0.000 0.447 181 S N 1.450 117.162 115.700 0.020 0.000 2.406 181 S HA 0.277 4.744 4.470 -0.004 0.000 0.224 181 S C 0.255 174.885 174.600 0.050 0.000 1.030 181 S CA 0.170 58.407 58.200 0.061 0.000 0.958 181 S CB 0.282 63.516 63.200 0.057 0.000 0.811 181 S HN 0.491 nan 8.310 nan 0.000 0.489 182 L N -0.025 121.181 121.223 -0.028 0.000 2.672 182 L HA 0.534 4.872 4.340 -0.004 0.000 0.256 182 L C -2.248 174.649 176.870 0.045 0.000 0.946 182 L CA -0.472 54.343 54.840 -0.041 0.000 0.889 182 L CB 1.584 43.493 42.059 -0.249 0.000 1.441 182 L HN 0.279 nan 8.230 nan 0.000 0.418 183 C N 3.228 122.578 119.300 0.083 0.000 2.396 183 C HA 0.840 5.297 4.460 -0.004 0.000 0.321 183 C C -0.537 174.525 174.990 0.121 0.000 1.233 183 C CA -1.056 58.054 59.018 0.153 0.000 1.440 183 C CB 1.145 29.008 27.740 0.205 0.000 2.110 183 C HN 0.516 nan 8.230 nan 0.000 0.473 184 V N 2.444 122.450 119.914 0.154 0.000 2.409 184 V HA 0.721 4.839 4.120 -0.004 0.000 0.291 184 V C 0.612 176.743 176.094 0.062 0.000 1.020 184 V CA -0.100 62.242 62.300 0.069 0.000 0.848 184 V CB 1.693 33.521 31.823 0.009 0.000 0.990 184 V HN 1.090 nan 8.190 nan 0.000 0.430 185 G N 3.989 112.811 108.800 0.036 0.000 2.475 185 G HA2 0.473 4.431 3.960 -0.004 0.000 0.322 185 G HA3 0.473 4.431 3.960 -0.004 0.000 0.322 185 G C 0.717 175.593 174.900 -0.040 0.000 1.044 185 G CA -0.436 44.675 45.100 0.018 0.000 1.047 185 G HN 0.938 nan 8.290 nan 0.000 0.436 186 I N 1.214 121.725 120.570 -0.097 0.000 3.291 186 I HA 0.353 4.520 4.170 -0.004 0.000 0.279 186 I C 1.110 177.146 176.117 -0.134 0.000 1.294 186 I CA 0.353 61.563 61.300 -0.151 0.000 1.428 186 I CB -0.557 37.273 38.000 -0.283 0.000 1.070 186 I HN 0.641 nan 8.210 nan 0.000 0.478 187 G N 0.879 109.617 108.800 -0.103 0.000 2.756 187 G HA2 -0.093 3.864 3.960 -0.004 0.000 0.678 187 G HA3 -0.093 3.864 3.960 -0.004 0.000 0.678 187 G C 0.223 175.069 174.900 -0.089 0.000 1.349 187 G CA -0.472 44.580 45.100 -0.080 0.000 0.847 187 G HN 0.553 nan 8.290 nan 0.000 0.548 188 G N -0.532 108.231 108.800 -0.063 0.000 3.502 188 G HA2 0.467 4.425 3.960 -0.004 0.000 0.267 188 G HA3 0.467 4.425 3.960 -0.004 0.000 0.267 188 G C -0.008 174.851 174.900 -0.069 0.000 1.090 188 G CA 0.702 45.766 45.100 -0.060 0.000 0.795 188 G HN 0.646 nan 8.290 nan 0.000 0.535 189 D N 0.457 120.810 120.400 -0.077 0.000 2.294 189 D HA 0.284 4.921 4.640 -0.004 0.000 0.250 189 D C -1.000 175.202 176.300 -0.163 0.000 1.058 189 D CA -1.859 52.091 54.000 -0.083 0.000 0.950 189 D CB 2.320 43.098 40.800 -0.037 0.000 1.158 189 D HN -0.040 nan 8.370 nan 0.000 0.453 190 P HA 0.034 nan 4.420 nan 0.000 0.227 190 P C -0.416 176.406 177.300 -0.796 0.000 1.161 190 P CA 0.476 63.251 63.100 -0.542 0.000 0.788 190 P CB 0.366 31.662 31.700 -0.673 0.000 0.822 191 F N 1.577 121.500 119.950 -0.046 0.000 2.496 191 F HA 0.364 4.888 4.527 -0.005 0.000 0.341 191 F C 0.421 176.185 175.800 -0.060 0.000 1.134 191 F CA -0.889 57.080 58.000 -0.052 0.000 0.968 191 F CB 0.978 39.950 39.000 -0.046 0.000 1.205 191 F HN -0.064 nan 8.300 nan 0.000 0.436 192 N N -0.353 118.387 118.700 0.067 0.000 2.774 192 N HA 0.567 5.304 4.740 -0.004 0.000 0.264 192 N C 0.433 175.943 175.510 0.000 0.000 1.415 192 N CA -0.874 52.182 53.050 0.011 0.000 0.815 192 N CB 0.967 39.428 38.487 -0.045 0.000 1.514 192 N HN 0.373 nan 8.380 nan 0.000 0.523 193 G N -1.742 107.061 108.800 0.006 0.000 2.777 193 G HA2 0.197 4.154 3.960 -0.004 0.000 0.211 193 G HA3 0.197 4.154 3.960 -0.004 0.000 0.211 193 G C -0.484 174.495 174.900 0.132 0.000 1.149 193 G CA 0.504 45.637 45.100 0.055 0.000 0.785 193 G HN 0.581 nan 8.290 nan 0.000 0.536 194 T N 0.537 115.105 114.554 0.023 0.000 2.993 194 T HA 0.453 4.800 4.350 -0.004 0.000 0.312 194 T C -1.307 173.317 174.700 -0.127 0.000 1.115 194 T CA -0.716 61.371 62.100 -0.021 0.000 1.027 194 T CB 2.520 71.354 68.868 -0.055 0.000 1.116 194 T HN 0.284 nan 8.240 nan 0.000 0.464 195 D N 0.775 121.084 120.400 -0.151 0.000 2.627 195 D HA 0.480 5.117 4.640 -0.004 0.000 0.259 195 D C 0.827 176.967 176.300 -0.267 0.000 1.164 195 D CA -0.998 52.852 54.000 -0.250 0.000 1.087 195 D CB 0.166 40.877 40.800 -0.148 0.000 1.217 195 D HN 0.269 nan 8.370 nan 0.000 0.630 196 F N -0.211 119.662 119.950 -0.128 0.000 2.102 196 F HA -0.080 4.444 4.527 -0.005 0.000 0.298 196 F C 2.658 178.298 175.800 -0.267 0.000 1.105 196 F CA 1.550 59.460 58.000 -0.151 0.000 1.239 196 F CB -1.213 37.733 39.000 -0.090 0.000 0.991 196 F HN 0.270 nan 8.300 nan 0.000 0.474 197 T N -0.295 114.184 114.554 -0.124 0.000 2.699 197 T HA -0.223 4.124 4.350 -0.004 0.000 0.268 197 T C 1.510 175.874 174.700 -0.559 0.000 1.036 197 T CA 1.782 63.573 62.100 -0.515 0.000 1.147 197 T CB -0.441 68.159 68.868 -0.447 0.000 0.862 197 T HN 0.179 nan 8.240 nan 0.000 0.446 198 D N 0.499 120.695 120.400 -0.341 0.000 2.104 198 D HA -0.080 4.557 4.640 -0.004 0.000 0.194 198 D C 2.367 178.456 176.300 -0.352 0.000 0.994 198 D CA 1.034 54.852 54.000 -0.304 0.000 0.830 198 D CB -0.487 40.185 40.800 -0.214 0.000 0.959 198 D HN 0.435 nan 8.370 nan 0.000 0.452 199 C N 0.415 119.476 119.300 -0.399 0.000 2.476 199 C HA 0.028 4.486 4.460 -0.004 0.000 0.278 199 C C 2.961 177.428 174.990 -0.873 0.000 1.274 199 C CA -0.131 58.486 59.018 -0.668 0.000 1.713 199 C CB -1.089 26.250 27.740 -0.668 0.000 2.039 199 C HN 0.335 nan 8.230 nan 0.000 0.484 200 L N 1.263 122.182 121.223 -0.507 0.000 2.043 200 L HA -0.214 4.123 4.340 -0.004 0.000 0.212 200 L C 2.688 179.559 176.870 0.000 0.000 1.075 200 L CA 2.027 56.783 54.840 -0.140 0.000 0.752 200 L CB -0.818 41.263 42.059 0.036 0.000 0.891 200 L HN 0.382 nan 8.230 nan 0.000 0.432 201 E N 0.988 121.069 120.200 -0.199 0.000 2.038 201 E HA -0.241 4.107 4.350 -0.004 0.000 0.195 201 E C 2.115 178.759 176.600 0.074 0.000 1.000 201 E CA 1.620 58.038 56.400 0.029 0.000 0.803 201 E CB -0.128 29.493 29.700 -0.130 0.000 0.750 201 E HN 0.221 nan 8.360 nan 0.000 0.448 202 I N 0.447 120.989 120.570 -0.048 0.000 2.163 202 I HA -0.229 3.938 4.170 -0.004 0.000 0.243 202 I C 2.166 178.449 176.117 0.277 0.000 1.085 202 I CA 1.244 62.590 61.300 0.076 0.000 1.347 202 I CB -1.331 36.664 38.000 -0.008 0.000 1.044 202 I HN 0.154 nan 8.210 nan 0.000 0.408 203 F N 0.875 120.901 119.950 0.126 0.000 2.126 203 F HA -0.171 4.353 4.527 -0.006 0.000 0.299 203 F C 2.579 178.470 175.800 0.153 0.000 1.096 203 F CA 0.833 58.918 58.000 0.140 0.000 1.255 203 F CB -1.555 37.516 39.000 0.119 0.000 0.997 203 F HN 0.035 nan 8.300 nan 0.000 0.479 204 L N -0.334 121.109 121.223 0.367 0.000 2.083 204 L HA -0.207 4.130 4.340 -0.004 0.000 0.209 204 L C 1.675 178.669 176.870 0.206 0.000 1.083 204 L CA 1.227 56.230 54.840 0.271 0.000 0.752 204 L CB -0.577 41.651 42.059 0.282 0.000 0.899 204 L HN 0.152 nan 8.230 nan 0.000 0.433 205 N N -0.366 118.457 118.700 0.204 0.000 2.322 205 N HA -0.028 4.709 4.740 -0.004 0.000 0.194 205 N C -0.167 175.429 175.510 0.144 0.000 1.126 205 N CA 0.283 53.422 53.050 0.150 0.000 0.845 205 N CB 0.080 38.645 38.487 0.130 0.000 0.976 205 N HN 0.230 nan 8.380 nan 0.000 0.475 206 D N 1.168 121.688 120.400 0.199 0.000 2.412 206 D HA 0.176 4.813 4.640 -0.004 0.000 0.224 206 D C -1.486 174.891 176.300 0.129 0.000 1.093 206 D CA -2.171 51.944 54.000 0.192 0.000 0.850 206 D CB 1.594 42.618 40.800 0.372 0.000 1.046 206 D HN -0.026 nan 8.370 nan 0.000 0.507 207 P HA -0.119 nan 4.420 nan 0.000 0.222 207 P C 0.931 178.256 177.300 0.043 0.000 1.147 207 P CA 0.534 63.661 63.100 0.046 0.000 0.790 207 P CB 0.222 31.934 31.700 0.019 0.000 0.780 208 A N -0.470 122.388 122.820 0.063 0.000 2.121 208 A HA -0.004 4.314 4.320 -0.004 0.000 0.218 208 A C 1.130 178.752 177.584 0.063 0.000 1.154 208 A CA 1.018 53.094 52.037 0.064 0.000 0.679 208 A CB -1.179 17.883 19.000 0.104 0.000 0.795 208 A HN 0.184 nan 8.150 nan 0.000 0.458 209 T N 0.698 115.303 114.554 0.085 0.000 2.733 209 T HA 0.377 4.725 4.350 -0.004 0.000 0.294 209 T C 0.297 175.030 174.700 0.055 0.000 0.956 209 T CA -0.242 61.886 62.100 0.046 0.000 0.987 209 T CB 1.241 70.130 68.868 0.034 0.000 0.920 209 T HN 0.444 nan 8.240 nan 0.000 0.470 210 E N 1.617 121.846 120.200 0.049 0.000 2.490 210 E HA 0.272 4.619 4.350 -0.004 0.000 0.209 210 E C 0.973 177.722 176.600 0.248 0.000 0.971 210 E CA -0.411 56.024 56.400 0.058 0.000 0.988 210 E CB 0.939 30.556 29.700 -0.137 0.000 1.029 210 E HN 0.715 nan 8.360 nan 0.000 0.496 211 G N 0.879 109.854 108.800 0.292 0.000 2.690 211 G HA2 0.666 4.623 3.960 -0.004 0.000 0.293 211 G HA3 0.666 4.623 3.960 -0.004 0.000 0.293 211 G C -1.351 173.580 174.900 0.053 0.000 1.399 211 G CA -0.620 44.648 45.100 0.279 0.000 0.890 211 G HN -0.027 nan 8.290 nan 0.000 0.485 212 I N 0.337 120.909 120.570 0.004 0.000 2.619 212 I HA 0.452 4.619 4.170 -0.004 0.000 0.292 212 I C -0.862 175.254 176.117 -0.001 0.000 1.100 212 I CA -0.705 60.579 61.300 -0.027 0.000 1.043 212 I CB 2.672 40.747 38.000 0.125 0.000 1.239 212 I HN 0.215 nan 8.210 nan 0.000 0.420 213 I N 6.188 126.765 120.570 0.012 0.000 2.389 213 I HA 0.413 4.580 4.170 -0.004 0.000 0.288 213 I C -0.912 175.267 176.117 0.103 0.000 0.999 213 I CA -0.587 60.734 61.300 0.035 0.000 1.129 213 I CB 2.119 40.132 38.000 0.021 0.000 1.288 213 I HN 0.355 nan 8.210 nan 0.000 0.444 214 L N 7.940 129.200 121.223 0.060 0.000 2.305 214 L HA 0.601 4.939 4.340 -0.004 0.000 0.284 214 L C -0.990 175.883 176.870 0.004 0.000 1.013 214 L CA -0.347 54.502 54.840 0.016 0.000 0.819 214 L CB 1.062 43.028 42.059 -0.156 0.000 1.227 214 L HN 0.513 nan 8.230 nan 0.000 0.417 215 I N 5.113 125.749 120.570 0.109 0.000 2.382 215 I HA 0.534 4.701 4.170 -0.004 0.000 0.286 215 I C 0.404 176.644 176.117 0.206 0.000 1.002 215 I CA -0.299 61.091 61.300 0.151 0.000 1.135 215 I CB 1.624 39.731 38.000 0.177 0.000 1.288 215 I HN 0.704 nan 8.210 nan 0.000 0.448 216 G N 5.072 113.930 108.800 0.097 0.000 3.140 216 G HA2 0.848 4.805 3.960 -0.004 0.000 0.271 216 G HA3 0.848 4.805 3.960 -0.004 0.000 0.271 216 G C -1.289 173.656 174.900 0.074 0.000 1.370 216 G CA -0.326 44.868 45.100 0.156 0.000 1.014 216 G HN 0.622 nan 8.290 nan 0.000 0.541 217 E N -1.824 118.413 120.200 0.062 0.000 2.415 217 E HA 0.404 4.751 4.350 -0.004 0.000 0.271 217 E C -0.361 176.239 176.600 -0.000 0.000 1.094 217 E CA -1.004 55.405 56.400 0.014 0.000 0.881 217 E CB 1.100 30.825 29.700 0.042 0.000 1.581 217 E HN 0.752 nan 8.360 nan 0.000 0.460 218 I N -1.155 119.407 120.570 -0.014 0.000 3.112 218 I HA 0.547 4.715 4.170 -0.004 0.000 0.284 218 I C 0.646 176.754 176.117 -0.014 0.000 1.227 218 I CA 0.615 61.903 61.300 -0.019 0.000 1.369 218 I CB -0.080 37.908 38.000 -0.020 0.000 1.376 218 I HN 0.845 nan 8.210 nan 0.000 0.608 219 G N 1.916 110.703 108.800 -0.022 0.000 2.907 219 G HA2 0.443 4.400 3.960 -0.004 0.000 0.686 219 G HA3 0.443 4.400 3.960 -0.004 0.000 0.686 219 G C 0.017 174.895 174.900 -0.036 0.000 1.115 219 G CA -0.347 44.732 45.100 -0.035 0.000 0.760 219 G HN 2.464 nan 8.290 nan 0.000 0.620 220 G N 1.259 110.027 108.800 -0.054 0.000 2.645 220 G HA2 0.146 4.104 3.960 -0.004 0.000 0.246 220 G HA3 0.146 4.104 3.960 -0.004 0.000 0.246 220 G C 0.645 175.534 174.900 -0.019 0.000 1.322 220 G CA 0.808 45.873 45.100 -0.058 0.000 0.898 220 G HN 2.580 nan 8.290 nan 0.000 0.573 221 N N -0.712 117.983 118.700 -0.007 0.000 2.184 221 N HA 0.445 5.183 4.740 -0.004 0.000 0.234 221 N C 1.641 177.181 175.510 0.051 0.000 1.282 221 N CA 1.326 54.386 53.050 0.017 0.000 0.877 221 N CB 0.032 38.526 38.487 0.011 0.000 1.184 221 N HN 1.267 nan 8.380 nan 0.000 0.510 222 A N 1.342 124.212 122.820 0.084 0.000 1.940 222 A HA -0.140 4.177 4.320 -0.004 0.000 0.219 222 A C 1.931 179.684 177.584 0.281 0.000 1.176 222 A CA 1.568 53.715 52.037 0.183 0.000 0.631 222 A CB -0.396 18.702 19.000 0.163 0.000 0.814 222 A HN 0.287 nan 8.150 nan 0.000 0.446 223 E N 0.009 120.327 120.200 0.197 0.000 2.077 223 E HA -0.137 4.210 4.350 -0.004 0.000 0.193 223 E C 1.950 178.533 176.600 -0.030 0.000 0.989 223 E CA 1.543 57.922 56.400 -0.035 0.000 0.800 223 E CB -0.249 29.392 29.700 -0.097 0.000 0.746 223 E HN 0.702 nan 8.360 nan 0.000 0.452 224 E N 0.355 120.559 120.200 0.006 0.000 2.077 224 E HA -0.119 4.229 4.350 -0.004 0.000 0.193 224 E C 1.644 178.261 176.600 0.029 0.000 0.989 224 E CA 1.184 57.587 56.400 0.005 0.000 0.800 224 E CB -0.223 29.481 29.700 0.007 0.000 0.746 224 E HN 0.315 nan 8.360 nan 0.000 0.452 225 N N 0.129 118.858 118.700 0.050 0.000 2.104 225 N HA -0.185 4.553 4.740 -0.004 0.000 0.190 225 N C 1.771 177.332 175.510 0.085 0.000 1.024 225 N CA 0.873 53.961 53.050 0.063 0.000 0.853 225 N CB -0.150 38.372 38.487 0.058 0.000 1.008 225 N HN 0.151 nan 8.380 nan 0.000 0.424 226 A N 1.278 124.145 122.820 0.079 0.000 1.898 226 A HA 0.014 4.332 4.320 -0.004 0.000 0.216 226 A C 2.362 180.008 177.584 0.103 0.000 1.181 226 A CA 1.538 53.629 52.037 0.089 0.000 0.620 226 A CB -0.790 18.205 19.000 -0.007 0.000 0.819 226 A HN 0.338 nan 8.150 nan 0.000 0.442 227 A N -0.415 122.424 122.820 0.032 0.000 1.883 227 A HA -0.205 4.112 4.320 -0.004 0.000 0.217 227 A C 1.987 179.601 177.584 0.049 0.000 1.186 227 A CA 1.928 53.977 52.037 0.020 0.000 0.624 227 A CB -0.520 18.475 19.000 -0.008 0.000 0.822 227 A HN 0.414 nan 8.150 nan 0.000 0.444 228 E N -0.959 119.279 120.200 0.063 0.000 2.085 228 E HA -0.184 4.163 4.350 -0.004 0.000 0.194 228 E C 1.729 178.385 176.600 0.092 0.000 0.994 228 E CA 1.270 57.710 56.400 0.068 0.000 0.801 228 E CB -0.480 29.262 29.700 0.071 0.000 0.743 228 E HN 0.702 nan 8.360 nan 0.000 0.453 229 F N 0.689 120.615 119.950 -0.041 0.000 2.234 229 F HA -0.082 4.441 4.527 -0.006 0.000 0.299 229 F C 2.030 177.800 175.800 -0.049 0.000 1.087 229 F CA 0.894 58.825 58.000 -0.114 0.000 1.340 229 F CB -0.076 38.814 39.000 -0.183 0.000 1.031 229 F HN -0.065 nan 8.300 nan 0.000 0.500 230 L N 0.010 121.227 121.223 -0.011 0.000 2.109 230 L HA -0.137 4.201 4.340 -0.004 0.000 0.207 230 L C 2.455 179.274 176.870 -0.085 0.000 1.086 230 L CA 1.108 55.897 54.840 -0.085 0.000 0.760 230 L CB -0.652 41.436 42.059 0.048 0.000 0.910 230 L HN 0.019 nan 8.230 nan 0.000 0.437 231 K N -0.384 119.994 120.400 -0.037 0.000 2.032 231 K HA -0.214 4.103 4.320 -0.004 0.000 0.209 231 K C 2.304 178.883 176.600 -0.035 0.000 1.048 231 K CA 1.384 57.657 56.287 -0.024 0.000 0.927 231 K CB -0.002 32.496 32.500 -0.004 0.000 0.712 231 K HN 0.240 nan 8.250 nan 0.000 0.441 232 Q N -0.404 119.379 119.800 -0.029 0.000 2.049 232 Q HA -0.103 4.234 4.340 -0.004 0.000 0.198 232 Q C 1.746 177.731 176.000 -0.024 0.000 0.971 232 Q CA 1.606 57.422 55.803 0.021 0.000 0.833 232 Q CB -0.122 28.718 28.738 0.171 0.000 0.896 232 Q HN 0.633 nan 8.270 nan 0.000 0.434 233 H N -1.479 117.324 119.070 -0.445 0.000 2.705 233 H HA 0.173 4.726 4.556 -0.005 0.000 0.269 233 H C 0.295 175.445 175.328 -0.297 0.000 0.998 233 H CA -0.046 55.723 56.048 -0.466 0.000 1.193 233 H CB 0.665 29.886 29.762 -0.902 0.000 1.485 233 H HN 0.075 nan 8.280 nan 0.000 0.521 234 N N 1.086 119.721 118.700 -0.109 0.000 2.660 234 N HA 0.036 4.773 4.740 -0.004 0.000 0.316 234 N C -1.349 174.148 175.510 -0.022 0.000 1.774 234 N CA -0.194 52.836 53.050 -0.034 0.000 0.946 234 N CB 0.788 39.278 38.487 0.005 0.000 1.322 234 N HN -0.014 nan 8.380 nan 0.000 0.492 235 S N -0.336 115.344 115.700 -0.034 0.000 2.568 235 S HA 0.934 5.401 4.470 -0.004 0.000 0.293 235 S C -0.214 174.372 174.600 -0.024 0.000 1.089 235 S CA 0.241 58.426 58.200 -0.026 0.000 0.945 235 S CB 1.151 64.331 63.200 -0.034 0.000 1.077 235 S HN 0.623 nan 8.310 nan 0.000 0.485 236 G N 3.290 112.080 108.800 -0.015 0.000 2.357 236 G HA2 0.089 4.047 3.960 -0.004 0.000 0.643 236 G HA3 0.089 4.047 3.960 -0.004 0.000 0.643 236 G C -2.649 172.247 174.900 -0.006 0.000 1.358 236 G CA -0.274 44.817 45.100 -0.015 0.000 0.986 236 G HN 0.556 nan 8.290 nan 0.000 0.620 237 P HA 0.056 nan 4.420 nan 0.000 0.221 237 P C 1.014 178.316 177.300 0.004 0.000 1.145 237 P CA 1.190 64.289 63.100 -0.001 0.000 0.795 237 P CB 0.090 31.788 31.700 -0.004 0.000 0.775 238 K N -0.382 120.022 120.400 0.006 0.000 2.514 238 K HA 0.175 4.492 4.320 -0.004 0.000 0.207 238 K C 0.361 176.977 176.600 0.026 0.000 1.035 238 K CA -0.145 56.151 56.287 0.015 0.000 1.113 238 K CB 0.369 32.878 32.500 0.014 0.000 0.846 238 K HN 0.142 nan 8.250 nan 0.000 0.491 239 S N 1.218 116.932 115.700 0.024 0.000 2.566 239 S HA 0.055 4.522 4.470 -0.004 0.000 0.280 239 S C 0.028 174.661 174.600 0.055 0.000 1.343 239 S CA -0.201 58.020 58.200 0.035 0.000 1.036 239 S CB 0.744 63.958 63.200 0.024 0.000 0.866 239 S HN 0.100 nan 8.310 nan 0.000 0.526 240 K N 2.296 122.743 120.400 0.077 0.000 2.110 240 K HA 0.442 4.760 4.320 -0.004 0.000 0.263 240 K C -2.533 174.124 176.600 0.094 0.000 0.975 240 K CA -2.266 54.082 56.287 0.102 0.000 0.895 240 K CB 0.780 33.356 32.500 0.127 0.000 1.060 240 K HN 0.525 nan 8.250 nan 0.000 0.448 241 P HA 0.042 nan 4.420 nan 0.000 0.271 241 P C -0.694 176.621 177.300 0.024 0.000 1.216 241 P CA -0.209 62.919 63.100 0.047 0.000 0.776 241 P CB 0.761 32.474 31.700 0.023 0.000 0.881 242 V N 3.955 123.872 119.914 0.005 0.000 2.588 242 V HA 0.315 4.432 4.120 -0.004 0.000 0.304 242 V C 0.230 176.308 176.094 -0.025 0.000 1.042 242 V CA -0.713 61.593 62.300 0.009 0.000 0.877 242 V CB 2.316 34.163 31.823 0.039 0.000 0.996 242 V HN 0.289 nan 8.190 nan 0.000 0.425 243 V N 3.376 123.269 119.914 -0.036 0.000 2.555 243 V HA 0.775 4.892 4.120 -0.004 0.000 0.302 243 V C -0.116 175.972 176.094 -0.010 0.000 1.038 243 V CA -0.186 62.093 62.300 -0.036 0.000 0.887 243 V CB 2.188 33.973 31.823 -0.063 0.000 0.991 243 V HN 0.909 nan 8.190 nan 0.000 0.434 244 S N 3.748 119.446 115.700 -0.004 0.000 2.569 244 S HA 0.817 5.284 4.470 -0.004 0.000 0.280 244 S C -1.709 172.923 174.600 0.055 0.000 1.111 244 S CA -0.435 57.764 58.200 -0.001 0.000 0.887 244 S CB 1.570 64.723 63.200 -0.079 0.000 1.095 244 S HN 0.609 nan 8.310 nan 0.000 0.476 245 F N 4.461 124.382 119.950 -0.048 0.000 2.547 245 F HA 0.694 5.218 4.527 -0.005 0.000 0.316 245 F C -1.566 174.213 175.800 -0.035 0.000 1.121 245 F CA -0.919 57.060 58.000 -0.035 0.000 0.911 245 F CB 1.215 40.202 39.000 -0.022 0.000 1.179 245 F HN 0.431 nan 8.300 nan 0.000 0.443 246 I N 5.961 125.951 120.570 -0.967 0.000 2.382 246 I HA 0.436 4.603 4.170 -0.004 0.000 0.285 246 I C 0.243 175.898 176.117 -0.770 0.000 1.007 246 I CA -0.623 60.322 61.300 -0.590 0.000 1.142 246 I CB 0.752 38.529 38.000 -0.372 0.000 1.289 246 I HN 0.750 nan 8.210 nan 0.000 0.453 247 A N 4.021 126.677 122.820 -0.273 0.000 2.351 247 A HA 0.646 4.964 4.320 -0.004 0.000 0.257 247 A C 1.082 178.650 177.584 -0.026 0.000 1.087 247 A CA 0.535 52.586 52.037 0.024 0.000 0.798 247 A CB 0.404 19.551 19.000 0.246 0.000 1.033 247 A HN 1.350 nan 8.150 nan 0.000 0.488 248 G N -0.160 108.653 108.800 0.022 0.000 2.138 248 G HA2 -0.130 3.827 3.960 -0.004 0.000 0.193 248 G HA3 -0.130 3.827 3.960 -0.004 0.000 0.193 248 G C 0.543 175.433 174.900 -0.017 0.000 0.998 248 G CA 0.385 45.487 45.100 0.002 0.000 0.668 248 G HN 1.056 nan 8.290 nan 0.000 0.516 249 L N 1.470 122.679 121.223 -0.024 0.000 2.083 249 L HA 0.095 4.432 4.340 -0.004 0.000 0.209 249 L C 2.909 179.775 176.870 -0.007 0.000 1.083 249 L CA 3.285 58.108 54.840 -0.028 0.000 0.752 249 L CB -0.336 41.706 42.059 -0.027 0.000 0.899 249 L HN 0.631 nan 8.230 nan 0.000 0.433 250 T N -3.273 111.287 114.554 0.010 0.000 3.107 250 T HA 0.380 4.728 4.350 -0.004 0.000 0.249 250 T C 0.815 175.521 174.700 0.009 0.000 1.096 250 T CA 0.133 62.240 62.100 0.012 0.000 1.012 250 T CB -0.455 68.426 68.868 0.021 0.000 0.977 250 T HN 0.285 nan 8.240 nan 0.000 0.527 251 A N 3.759 126.582 122.820 0.006 0.000 2.477 251 A HA 0.541 4.858 4.320 -0.004 0.000 0.246 251 A C -1.765 175.818 177.584 -0.000 0.000 1.078 251 A CA -1.312 50.727 52.037 0.004 0.000 0.770 251 A CB -0.058 18.943 19.000 0.002 0.000 1.011 251 A HN 0.402 nan 8.150 nan 0.000 0.494 252 P HA 0.322 nan 4.420 nan 0.000 0.277 252 P C -2.751 174.548 177.300 -0.003 0.000 1.240 252 P CA -1.358 61.741 63.100 -0.001 0.000 0.798 252 P CB 0.392 32.092 31.700 0.001 0.000 0.979 253 P HA 0.054 nan 4.420 nan 0.000 0.272 253 P C 0.772 178.070 177.300 -0.004 0.000 1.223 253 P CA 0.509 63.606 63.100 -0.005 0.000 0.784 253 P CB 0.134 31.831 31.700 -0.005 0.000 0.923 254 G N 1.201 109.998 108.800 -0.005 0.000 2.166 254 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.260 254 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.260 254 G C 0.130 175.028 174.900 -0.003 0.000 0.986 254 G CA -0.072 45.026 45.100 -0.004 0.000 0.683 254 G HN 0.617 nan 8.290 nan 0.000 0.527 255 R N -0.491 120.007 120.500 -0.004 0.000 2.637 255 R HA 0.575 4.913 4.340 -0.004 0.000 0.291 255 R C 0.206 176.504 176.300 -0.004 0.000 0.963 255 R CA -1.145 54.954 56.100 -0.002 0.000 0.901 255 R CB 0.993 31.293 30.300 -0.001 0.000 1.160 255 R HN 0.273 nan 8.270 nan 0.000 0.457 256 R N 1.956 122.454 120.500 -0.004 0.000 2.234 256 R HA 0.295 4.633 4.340 -0.004 0.000 0.324 256 R C 0.097 176.395 176.300 -0.003 0.000 1.054 256 R CA -0.154 55.943 56.100 -0.006 0.000 0.912 256 R CB 0.702 30.999 30.300 -0.005 0.000 1.030 256 R HN 0.283 nan 8.270 nan 0.000 0.455 257 M N 3.570 123.168 119.600 -0.003 0.000 3.347 257 M HA 0.224 4.701 4.480 -0.004 0.000 0.260 257 M C 0.519 176.820 176.300 0.002 0.000 1.362 257 M CA -0.061 55.240 55.300 0.002 0.000 1.497 257 M CB -0.253 32.350 32.600 0.004 0.000 1.080 257 M HN 0.893 nan 8.290 nan 0.000 0.592 261 G N 0.359 109.120 108.800 -0.066 0.000 2.813 261 G HA2 0.412 4.370 3.960 -0.004 0.000 0.209 261 G HA3 0.412 4.370 3.960 -0.004 0.000 0.209 261 G C 0.690 175.549 174.900 -0.068 0.000 1.150 261 G CA 1.098 46.140 45.100 -0.097 0.000 0.785 261 G HN 1.320 nan 8.290 nan 0.000 0.535 262 A N 0.724 123.519 122.820 -0.041 0.000 2.922 262 A HA 0.675 4.993 4.320 -0.004 0.000 0.298 262 A C -0.534 177.037 177.584 -0.023 0.000 1.588 262 A CA -0.306 51.716 52.037 -0.026 0.000 1.288 262 A CB -0.371 18.622 19.000 -0.011 0.000 1.130 262 A HN 0.398 nan 8.150 nan 0.000 0.557 263 I N 1.726 122.279 120.570 -0.028 0.000 2.692 263 I HA 0.463 4.630 4.170 -0.004 0.000 0.293 263 I C -1.441 174.663 176.117 -0.022 0.000 1.200 263 I CA -1.046 60.241 61.300 -0.022 0.000 1.036 263 I CB 1.825 39.812 38.000 -0.022 0.000 1.258 263 I HN 0.384 nan 8.210 nan 0.000 0.421 264 I N 7.355 127.915 120.570 -0.016 0.000 2.297 264 I HA 0.576 4.743 4.170 -0.004 0.000 0.291 264 I C 0.057 176.166 176.117 -0.012 0.000 1.033 264 I CA -0.100 61.190 61.300 -0.015 0.000 1.253 264 I CB 1.246 39.238 38.000 -0.014 0.000 1.396 264 I HN 0.613 nan 8.210 nan 0.000 0.476 265 A N 4.185 126.997 122.820 -0.012 0.000 2.414 265 A HA 0.704 5.021 4.320 -0.004 0.000 0.306 265 A C 0.624 178.205 177.584 -0.005 0.000 1.054 265 A CA -0.216 51.817 52.037 -0.007 0.000 0.724 265 A CB 1.429 20.425 19.000 -0.006 0.000 1.267 265 A HN 0.977 nan 8.150 nan 0.000 0.418 266 G N 0.419 109.217 108.800 -0.003 0.000 2.422 266 G HA2 0.160 4.117 3.960 -0.004 0.000 0.301 266 G HA3 0.160 4.117 3.960 -0.004 0.000 0.301 266 G C 1.610 176.509 174.900 -0.003 0.000 0.981 266 G CA 1.554 46.653 45.100 -0.001 0.000 0.994 266 G HN 2.844 nan 8.290 nan 0.000 0.514 267 G N -1.783 107.014 108.800 -0.005 0.000 2.162 267 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.260 267 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.260 267 G C 0.292 175.187 174.900 -0.008 0.000 0.976 267 G CA 1.220 46.316 45.100 -0.006 0.000 0.655 267 G HN 1.047 nan 8.290 nan 0.000 0.533 268 K N -1.081 119.313 120.400 -0.009 0.000 2.318 268 K HA 0.611 4.928 4.320 -0.004 0.000 0.249 268 K C 1.020 177.611 176.600 -0.015 0.000 0.942 268 K CA -0.313 55.967 56.287 -0.011 0.000 0.808 268 K CB 1.912 34.407 32.500 -0.008 0.000 1.189 268 K HN 1.093 nan 8.250 nan 0.000 0.428 269 G N 0.815 109.605 108.800 -0.018 0.000 2.179 269 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.220 269 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.220 269 G C 0.447 175.333 174.900 -0.024 0.000 0.990 269 G CA -0.383 44.705 45.100 -0.021 0.000 0.646 269 G HN 0.873 nan 8.290 nan 0.000 0.517 270 G N -0.043 108.742 108.800 -0.025 0.000 2.484 270 G HA2 0.551 4.508 3.960 -0.004 0.000 0.235 270 G HA3 0.551 4.508 3.960 -0.004 0.000 0.235 270 G C 1.262 176.136 174.900 -0.043 0.000 1.282 270 G CA 0.887 45.969 45.100 -0.030 0.000 0.857 270 G HN 1.344 nan 8.290 nan 0.000 0.571 271 A N 1.986 124.774 122.820 -0.054 0.000 1.872 271 A HA 0.016 4.333 4.320 -0.004 0.000 0.214 271 A C 2.350 179.880 177.584 -0.090 0.000 1.187 271 A CA 1.615 53.602 52.037 -0.084 0.000 0.614 271 A CB -0.321 18.617 19.000 -0.104 0.000 0.826 271 A HN 0.575 nan 8.150 nan 0.000 0.442 272 K N -0.180 120.178 120.400 -0.071 0.000 2.103 272 K HA -0.181 4.136 4.320 -0.004 0.000 0.207 272 K C 1.808 178.373 176.600 -0.058 0.000 1.048 272 K CA 1.782 58.029 56.287 -0.066 0.000 0.930 272 K CB -0.158 32.313 32.500 -0.048 0.000 0.716 272 K HN 0.530 nan 8.250 nan 0.000 0.444 273 E N 0.459 120.631 120.200 -0.047 0.000 2.153 273 E HA -0.146 4.202 4.350 -0.004 0.000 0.194 273 E C 1.842 178.414 176.600 -0.047 0.000 0.988 273 E CA 1.334 57.711 56.400 -0.039 0.000 0.811 273 E CB 0.047 29.730 29.700 -0.029 0.000 0.746 273 E HN 0.264 nan 8.360 nan 0.000 0.466 274 K N 0.064 120.428 120.400 -0.060 0.000 2.103 274 K HA -0.003 4.315 4.320 -0.004 0.000 0.204 274 K C 2.077 178.622 176.600 -0.092 0.000 1.052 274 K CA 0.854 57.098 56.287 -0.073 0.000 0.945 274 K CB -0.044 32.406 32.500 -0.083 0.000 0.722 274 K HN 0.108 nan 8.250 nan 0.000 0.443 275 I N 0.924 121.433 120.570 -0.102 0.000 2.179 275 I HA -0.269 3.898 4.170 -0.004 0.000 0.242 275 I C 2.118 178.191 176.117 -0.073 0.000 1.088 275 I CA 1.307 62.543 61.300 -0.106 0.000 1.357 275 I CB -0.395 37.536 38.000 -0.114 0.000 1.051 275 I HN 0.171 nan 8.210 nan 0.000 0.409 276 T N 0.762 115.281 114.554 -0.058 0.000 2.720 276 T HA -0.173 4.174 4.350 -0.004 0.000 0.268 276 T C 2.001 176.679 174.700 -0.037 0.000 1.037 276 T CA 1.464 63.539 62.100 -0.042 0.000 1.144 276 T CB -0.283 68.564 68.868 -0.035 0.000 0.864 276 T HN 0.481 nan 8.240 nan 0.000 0.444 277 A N 1.121 123.917 122.820 -0.040 0.000 1.877 277 A HA 0.008 4.325 4.320 -0.004 0.000 0.216 277 A C 2.278 179.841 177.584 -0.035 0.000 1.186 277 A CA 1.263 53.281 52.037 -0.032 0.000 0.620 277 A CB -0.839 18.143 19.000 -0.030 0.000 0.822 277 A HN 0.468 nan 8.150 nan 0.000 0.443 278 L N -0.793 120.398 121.223 -0.053 0.000 2.046 278 L HA -0.246 4.091 4.340 -0.004 0.000 0.208 278 L C 2.877 179.723 176.870 -0.040 0.000 1.077 278 L CA 1.554 56.361 54.840 -0.055 0.000 0.747 278 L CB -0.583 41.424 42.059 -0.088 0.000 0.896 278 L HN 0.462 nan 8.230 nan 0.000 0.432 279 Q N -0.285 119.491 119.800 -0.041 0.000 2.061 279 Q HA -0.229 4.108 4.340 -0.004 0.000 0.204 279 Q C 2.429 178.416 176.000 -0.021 0.000 0.984 279 Q CA 2.044 57.828 55.803 -0.030 0.000 0.846 279 Q CB -0.275 28.445 28.738 -0.030 0.000 0.902 279 Q HN 0.636 nan 8.270 nan 0.000 0.421 280 S N 0.022 115.710 115.700 -0.020 0.000 2.469 280 S HA -0.067 4.401 4.470 -0.004 0.000 0.238 280 S C 1.723 176.316 174.600 -0.012 0.000 0.998 280 S CA 0.889 59.080 58.200 -0.014 0.000 0.957 280 S CB -0.049 63.143 63.200 -0.013 0.000 0.764 280 S HN 0.359 nan 8.310 nan 0.000 0.514 281 A N 0.194 123.006 122.820 -0.013 0.000 2.345 281 A HA 0.631 4.948 4.320 -0.004 0.000 0.225 281 A C 1.566 179.145 177.584 -0.007 0.000 1.243 281 A CA 0.307 52.339 52.037 -0.008 0.000 0.875 281 A CB -0.841 18.157 19.000 -0.003 0.000 0.929 281 A HN 1.512 nan 8.150 nan 0.000 0.502 282 G N -1.416 107.379 108.800 -0.010 0.000 2.157 282 G HA2 -0.182 3.775 3.960 -0.004 0.000 0.239 282 G HA3 -0.182 3.775 3.960 -0.004 0.000 0.239 282 G C 0.145 175.040 174.900 -0.008 0.000 0.982 282 G CA 0.054 45.150 45.100 -0.007 0.000 0.650 282 G HN 0.693 nan 8.290 nan 0.000 0.527 283 V N 1.048 120.954 119.914 -0.014 0.000 2.583 283 V HA 0.429 4.547 4.120 -0.004 0.000 0.287 283 V C 0.978 177.058 176.094 -0.024 0.000 1.051 283 V CA -0.406 61.882 62.300 -0.019 0.000 1.010 283 V CB 1.773 33.576 31.823 -0.033 0.000 0.988 283 V HN 0.235 nan 8.190 nan 0.000 0.478 284 V N 6.466 126.366 119.914 -0.024 0.000 2.368 284 V HA 0.227 4.344 4.120 -0.004 0.000 0.266 284 V C 0.138 176.220 176.094 -0.020 0.000 1.045 284 V CA -0.334 61.953 62.300 -0.022 0.000 0.899 284 V CB 1.383 33.190 31.823 -0.027 0.000 1.006 284 V HN 0.596 nan 8.190 nan 0.000 0.470 285 V N 4.767 124.670 119.914 -0.019 0.000 2.432 285 V HA 0.274 4.392 4.120 -0.004 0.000 0.275 285 V C 0.624 176.729 176.094 0.019 0.000 1.043 285 V CA -0.017 62.274 62.300 -0.015 0.000 0.925 285 V CB 1.828 33.623 31.823 -0.046 0.000 0.985 285 V HN 0.888 nan 8.190 nan 0.000 0.466 286 S N 6.165 121.906 115.700 0.069 0.000 2.430 286 S HA 0.237 4.704 4.470 -0.004 0.000 0.289 286 S C 1.197 175.907 174.600 0.184 0.000 1.143 286 S CA -0.764 57.501 58.200 0.107 0.000 1.067 286 S CB 0.551 63.820 63.200 0.116 0.000 0.964 286 S HN 0.602 nan 8.310 nan 0.000 0.485 287 M N 3.383 123.056 119.600 0.121 0.000 2.279 287 M HA 0.016 4.494 4.480 -0.004 0.000 0.264 287 M C 1.197 177.672 176.300 0.292 0.000 1.062 287 M CA 0.719 56.100 55.300 0.136 0.000 1.099 287 M CB -1.502 31.139 32.600 0.067 0.000 1.394 287 M HN 0.659 nan 8.290 nan 0.000 0.426 288 S N 1.269 117.108 115.700 0.232 0.000 2.451 288 S HA 0.372 4.840 4.470 -0.004 0.000 0.301 288 S C -1.740 172.802 174.600 -0.097 0.000 1.116 288 S CA -1.606 56.671 58.200 0.129 0.000 1.093 288 S CB 1.654 64.875 63.200 0.035 0.000 1.017 288 S HN 0.015 nan 8.310 nan 0.000 0.482 289 P HA 0.068 nan 4.420 nan 0.000 0.234 289 P C 0.795 177.850 177.300 -0.408 0.000 1.167 289 P CA 0.550 63.039 63.100 -1.018 0.000 0.763 289 P CB 0.010 30.877 31.700 -1.388 0.000 0.835 290 A N -0.492 122.192 122.820 -0.227 0.000 2.195 290 A HA 0.027 4.344 4.320 -0.004 0.000 0.210 290 A C 1.776 179.312 177.584 -0.080 0.000 1.165 290 A CA 0.668 52.632 52.037 -0.121 0.000 0.806 290 A CB -0.300 18.652 19.000 -0.080 0.000 0.847 290 A HN 0.016 nan 8.150 nan 0.000 0.482 291 Q N -0.400 119.359 119.800 -0.070 0.000 2.189 291 Q HA 0.342 4.679 4.340 -0.004 0.000 0.221 291 Q C 1.109 177.095 176.000 -0.024 0.000 0.848 291 Q CA 0.032 55.814 55.803 -0.035 0.000 1.007 291 Q CB 0.189 28.920 28.738 -0.012 0.000 1.116 291 Q HN 0.643 nan 8.270 nan 0.000 0.481 292 L N -0.857 120.344 121.223 -0.037 0.000 2.156 292 L HA -0.043 4.295 4.340 -0.004 0.000 0.208 292 L C 2.076 178.929 176.870 -0.029 0.000 1.095 292 L CA 1.308 56.136 54.840 -0.019 0.000 0.770 292 L CB -0.358 41.691 42.059 -0.017 0.000 0.914 292 L HN 0.314 nan 8.230 nan 0.000 0.439 293 G N -0.059 108.719 108.800 -0.037 0.000 2.414 293 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.215 293 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.215 293 G C 1.699 176.592 174.900 -0.011 0.000 1.188 293 G CA 1.320 46.400 45.100 -0.034 0.000 0.783 293 G HN 0.419 nan 8.290 nan 0.000 0.537 294 T N -1.179 113.359 114.554 -0.026 0.000 2.746 294 T HA -0.131 4.217 4.350 -0.004 0.000 0.267 294 T C 2.307 177.029 174.700 0.037 0.000 1.039 294 T CA 2.152 64.249 62.100 -0.005 0.000 1.142 294 T CB -0.891 67.960 68.868 -0.028 0.000 0.866 294 T HN 0.174 nan 8.240 nan 0.000 0.444 295 T N 1.822 116.378 114.554 0.002 0.000 2.708 295 T HA 0.109 4.457 4.350 -0.004 0.000 0.266 295 T C 1.810 176.476 174.700 -0.057 0.000 1.037 295 T CA 1.252 63.345 62.100 -0.011 0.000 1.146 295 T CB -0.448 68.412 68.868 -0.013 0.000 0.865 295 T HN 0.431 nan 8.240 nan 0.000 0.435 296 I N -0.041 120.468 120.570 -0.102 0.000 2.928 296 I HA -0.067 4.100 4.170 -0.004 0.000 0.266 296 I C 2.038 177.953 176.117 -0.337 0.000 1.234 296 I CA 0.816 61.948 61.300 -0.279 0.000 1.483 296 I CB -0.063 37.735 38.000 -0.335 0.000 1.097 296 I HN 0.257 nan 8.210 nan 0.000 0.455 297 Y N 1.673 121.855 120.300 -0.197 0.000 2.220 297 Y HA -0.210 4.338 4.550 -0.004 0.000 0.291 297 Y C 2.284 178.164 175.900 -0.032 0.000 1.129 297 Y CA 1.669 59.726 58.100 -0.072 0.000 1.161 297 Y CB -0.068 38.384 38.460 -0.014 0.000 0.997 297 Y HN -0.004 nan 8.280 nan 0.000 0.522 298 K N -0.096 120.381 120.400 0.128 0.000 2.097 298 K HA -0.165 4.152 4.320 -0.004 0.000 0.206 298 K C 1.909 178.494 176.600 -0.024 0.000 1.049 298 K CA 1.424 57.751 56.287 0.067 0.000 0.933 298 K CB -0.083 32.458 32.500 0.068 0.000 0.717 298 K HN 0.274 nan 8.250 nan 0.000 0.442 299 E N 0.319 120.461 120.200 -0.095 0.000 2.077 299 E HA -0.153 4.194 4.350 -0.004 0.000 0.193 299 E C 1.964 178.568 176.600 0.006 0.000 0.989 299 E CA 1.206 57.550 56.400 -0.094 0.000 0.800 299 E CB -0.172 29.415 29.700 -0.189 0.000 0.746 299 E HN 0.210 nan 8.360 nan 0.000 0.452 300 F N 1.388 121.273 119.950 -0.108 0.000 2.084 300 F HA -0.078 4.448 4.527 -0.002 0.000 0.296 300 F C 2.492 178.189 175.800 -0.173 0.000 1.111 300 F CA 0.796 58.709 58.000 -0.145 0.000 1.224 300 F CB -1.026 37.850 39.000 -0.207 0.000 0.991 300 F HN 0.113 nan 8.300 nan 0.000 0.471 301 E N 0.761 120.937 120.200 -0.040 0.000 2.065 301 E HA -0.286 4.061 4.350 -0.004 0.000 0.201 301 E C 2.090 178.682 176.600 -0.014 0.000 1.016 301 E CA 1.910 58.254 56.400 -0.093 0.000 0.818 301 E CB -0.131 29.508 29.700 -0.102 0.000 0.749 301 E HN 0.340 nan 8.360 nan 0.000 0.453 302 K N -0.337 120.068 120.400 0.008 0.000 2.281 302 K HA -0.123 4.194 4.320 -0.004 0.000 0.203 302 K C 1.856 178.468 176.600 0.021 0.000 1.046 302 K CA 1.020 57.316 56.287 0.016 0.000 0.938 302 K CB -0.022 32.487 32.500 0.015 0.000 0.737 302 K HN 0.119 nan 8.250 nan 0.000 0.458 303 R N 0.357 120.879 120.500 0.037 0.000 2.393 303 R HA 0.081 4.419 4.340 -0.004 0.000 0.244 303 R C -0.120 176.183 176.300 0.006 0.000 0.920 303 R CA -0.211 55.908 56.100 0.032 0.000 1.076 303 R CB 0.338 30.677 30.300 0.065 0.000 1.119 303 R HN -0.130 nan 8.270 nan 0.000 0.524 304 K N 0.643 121.040 120.400 -0.005 0.000 3.148 304 K HA -0.184 4.134 4.320 -0.004 0.000 0.267 304 K C 0.248 176.815 176.600 -0.054 0.000 0.996 304 K CA 0.696 56.966 56.287 -0.027 0.000 0.737 304 K CB -1.148 31.341 32.500 -0.019 0.000 1.308 304 K HN 0.292 nan 8.250 nan 0.000 0.470 305 M N -0.697 118.858 119.600 -0.075 0.000 2.382 305 M HA 0.128 4.605 4.480 -0.004 0.000 0.247 305 M C 0.705 176.862 176.300 -0.239 0.000 1.104 305 M CA -0.056 55.142 55.300 -0.170 0.000 1.030 305 M CB 0.293 32.741 32.600 -0.253 0.000 1.424 305 M HN 0.117 nan 8.290 nan 0.000 0.486 306 L N 0.000 121.118 121.223 -0.175 0.000 2.949 306 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 306 L CA 0.000 54.736 54.840 -0.173 0.000 0.813 306 L CB 0.000 41.943 42.059 -0.194 0.000 0.961 306 L HN 0.000 nan 8.230 nan 0.000 0.502