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 1xc1_1_D DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEIDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.001 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 2 I N -0.811 119.750 120.570 -0.014 0.000 2.846 2 I HA 0.699 4.867 4.170 -0.004 0.000 0.307 2 I C -0.549 175.531 176.117 -0.062 0.000 1.053 2 I CA -0.601 60.677 61.300 -0.036 0.000 1.050 2 I CB 2.473 40.435 38.000 -0.063 0.000 1.239 2 I HN 0.007 nan 8.210 nan 0.000 0.439 3 T N 3.544 118.077 114.554 -0.035 0.000 2.770 3 T HA 0.494 4.841 4.350 -0.004 0.000 0.283 3 T C -0.424 174.297 174.700 0.034 0.000 0.988 3 T CA -0.391 61.716 62.100 0.011 0.000 0.957 3 T CB 1.477 70.380 68.868 0.058 0.000 0.930 3 T HN 0.407 nan 8.240 nan 0.000 0.443 4 V N 4.818 124.767 119.914 0.058 0.000 2.293 4 V HA 0.260 4.378 4.120 -0.004 0.000 0.275 4 V C -0.717 175.586 176.094 0.348 0.000 1.021 4 V CA -1.020 61.366 62.300 0.144 0.000 0.815 4 V CB 0.103 31.913 31.823 -0.020 0.000 1.025 4 V HN 0.746 nan 8.190 nan 0.000 0.448 5 Y N 3.731 124.143 120.300 0.188 0.000 2.650 5 Y HA 0.152 4.700 4.550 -0.004 0.000 0.342 5 Y C 0.759 176.899 175.900 0.399 0.000 1.110 5 Y CA -0.234 57.994 58.100 0.214 0.000 1.438 5 Y CB 0.094 38.617 38.460 0.105 0.000 1.181 5 Y HN 0.701 nan 8.280 nan 0.000 0.526 6 N N 1.625 120.560 118.700 0.392 0.000 2.424 6 N HA 0.373 5.111 4.740 -0.004 0.000 0.271 6 N C 0.701 176.389 175.510 0.295 0.000 0.985 6 N CA -0.074 53.212 53.050 0.393 0.000 0.921 6 N CB 1.179 39.860 38.487 0.325 0.000 1.149 6 N HN 0.693 nan 8.380 nan 0.000 0.492 7 G N 1.917 110.871 108.800 0.257 0.000 3.020 7 G HA2 -0.014 3.944 3.960 -0.004 0.000 0.217 7 G HA3 -0.014 3.944 3.960 -0.004 0.000 0.217 7 G C 0.445 175.358 174.900 0.021 0.000 1.144 7 G CA -0.004 45.184 45.100 0.147 0.000 0.760 7 G HN 0.474 nan 8.290 nan 0.000 0.548 8 Q N 0.024 119.819 119.800 -0.009 0.000 2.414 8 Q HA 0.136 4.473 4.340 -0.004 0.000 0.206 8 Q C -0.449 175.608 176.000 0.096 0.000 1.058 8 Q CA -0.416 55.353 55.803 -0.056 0.000 1.025 8 Q CB 0.549 29.194 28.738 -0.155 0.000 1.196 8 Q HN 0.511 nan 8.270 nan 0.000 0.586 9 H N 0.839 119.885 119.070 -0.039 0.000 2.871 9 H HA -0.053 4.501 4.556 -0.004 0.000 0.355 9 H C 1.187 176.540 175.328 0.041 0.000 1.092 9 H CA -0.471 55.564 56.048 -0.021 0.000 1.420 9 H CB 0.941 30.658 29.762 -0.076 0.000 1.400 9 H HN 0.354 nan 8.280 nan 0.000 0.604 10 K N 3.191 123.660 120.400 0.115 0.000 2.001 10 K HA -0.204 4.114 4.320 -0.004 0.000 0.214 10 K C 1.740 178.340 176.600 -0.000 0.000 1.050 10 K CA 1.961 58.269 56.287 0.035 0.000 0.934 10 K CB -0.201 32.290 32.500 -0.014 0.000 0.718 10 K HN 0.680 nan 8.250 nan 0.000 0.443 11 E N 0.405 120.534 120.200 -0.119 0.000 2.035 11 E HA -0.204 4.144 4.350 -0.004 0.000 0.204 11 E C 1.992 178.609 176.600 0.028 0.000 1.025 11 E CA 1.825 58.184 56.400 -0.067 0.000 0.835 11 E CB -0.623 28.993 29.700 -0.140 0.000 0.764 11 E HN 0.386 nan 8.360 nan 0.000 0.457 12 A N 1.120 123.975 122.820 0.059 0.000 1.917 12 A HA -0.194 4.124 4.320 -0.004 0.000 0.219 12 A C 2.423 180.121 177.584 0.191 0.000 1.182 12 A CA 2.489 54.604 52.037 0.130 0.000 0.633 12 A CB -1.146 17.938 19.000 0.140 0.000 0.819 12 A HN 0.309 nan 8.150 nan 0.000 0.448 13 A N -0.655 122.304 122.820 0.232 0.000 1.883 13 A HA -0.251 4.067 4.320 -0.004 0.000 0.217 13 A C 2.131 179.788 177.584 0.123 0.000 1.186 13 A CA 1.809 53.983 52.037 0.228 0.000 0.624 13 A CB -0.690 18.463 19.000 0.255 0.000 0.822 13 A HN 0.685 nan 8.150 nan 0.000 0.444 14 Q N -0.541 119.318 119.800 0.099 0.000 2.084 14 Q HA -0.086 4.251 4.340 -0.004 0.000 0.202 14 Q C 2.422 178.479 176.000 0.095 0.000 0.978 14 Q CA 1.387 57.236 55.803 0.076 0.000 0.844 14 Q CB -0.450 28.317 28.738 0.050 0.000 0.898 14 Q HN 0.676 nan 8.270 nan 0.000 0.426 15 A N 0.609 123.491 122.820 0.102 0.000 1.883 15 A HA -0.157 4.161 4.320 -0.004 0.000 0.217 15 A C 2.347 180.031 177.584 0.167 0.000 1.186 15 A CA 1.689 53.796 52.037 0.116 0.000 0.624 15 A CB -0.709 18.354 19.000 0.106 0.000 0.822 15 A HN 0.224 nan 8.150 nan 0.000 0.444 16 V N -0.406 119.619 119.914 0.185 0.000 2.591 16 V HA -0.102 4.016 4.120 -0.004 0.000 0.249 16 V C 2.944 179.281 176.094 0.405 0.000 1.053 16 V CA 1.503 63.966 62.300 0.272 0.000 1.068 16 V CB -1.252 30.661 31.823 0.149 0.000 0.689 16 V HN 0.602 nan 8.190 nan 0.000 0.462 17 A N 0.399 123.384 122.820 0.274 0.000 1.858 17 A HA -0.240 4.078 4.320 -0.004 0.000 0.216 17 A C 2.027 179.753 177.584 0.236 0.000 1.190 17 A CA 2.061 54.244 52.037 0.244 0.000 0.617 17 A CB -0.646 18.399 19.000 0.075 0.000 0.827 17 A HN 0.505 nan 8.150 nan 0.000 0.443 18 D N 0.125 120.622 120.400 0.162 0.000 2.117 18 D HA -0.059 4.579 4.640 -0.004 0.000 0.197 18 D C 2.140 178.513 176.300 0.122 0.000 0.987 18 D CA 1.536 55.602 54.000 0.109 0.000 0.829 18 D CB -0.506 40.341 40.800 0.079 0.000 0.961 18 D HN 0.422 nan 8.370 nan 0.000 0.460 19 A N -0.017 122.929 122.820 0.210 0.000 2.125 19 A HA -0.156 4.161 4.320 -0.004 0.000 0.219 19 A C 1.891 179.545 177.584 0.116 0.000 1.156 19 A CA 0.747 52.937 52.037 0.256 0.000 0.671 19 A CB -0.682 18.573 19.000 0.425 0.000 0.794 19 A HN 0.241 nan 8.150 nan 0.000 0.459 20 F N 0.740 120.589 119.950 -0.169 0.000 2.147 20 F HA -0.011 4.514 4.527 -0.004 0.000 0.291 20 F C 2.331 177.925 175.800 -0.343 0.000 1.093 20 F CA 1.998 59.617 58.000 -0.634 0.000 1.263 20 F CB -0.701 38.165 39.000 -0.223 0.000 1.036 20 F HN 0.151 nan 8.300 nan 0.000 0.481 21 T N 1.270 115.676 114.554 -0.247 0.000 2.881 21 T HA -0.146 4.201 4.350 -0.004 0.000 0.270 21 T C 2.016 176.562 174.700 -0.258 0.000 1.068 21 T CA 1.468 63.384 62.100 -0.307 0.000 1.131 21 T CB -0.284 68.515 68.868 -0.115 0.000 0.871 21 T HN 0.273 nan 8.240 nan 0.000 0.479 22 R N 0.843 121.238 120.500 -0.175 0.000 2.093 22 R HA 0.209 4.547 4.340 -0.004 0.000 0.224 22 R C 2.750 178.959 176.300 -0.150 0.000 1.101 22 R CA 1.089 57.118 56.100 -0.119 0.000 0.979 22 R CB -0.275 29.998 30.300 -0.045 0.000 0.877 22 R HN 0.345 nan 8.270 nan 0.000 0.441 23 A N 0.531 123.222 122.820 -0.215 0.000 2.021 23 A HA -0.072 4.246 4.320 -0.004 0.000 0.216 23 A C 1.977 179.406 177.584 -0.260 0.000 1.163 23 A CA 1.576 53.497 52.037 -0.193 0.000 0.676 23 A CB -0.109 18.791 19.000 -0.166 0.000 0.818 23 A HN 0.446 nan 8.150 nan 0.000 0.453 24 T N -6.784 107.507 114.554 -0.438 0.000 2.964 24 T HA 0.434 4.782 4.350 -0.004 0.000 0.250 24 T C 1.469 175.953 174.700 -0.359 0.000 0.982 24 T CA 1.132 62.969 62.100 -0.438 0.000 0.959 24 T CB 0.367 68.798 68.868 -0.728 0.000 1.141 24 T HN 1.619 nan 8.240 nan 0.000 0.494 25 G N 1.744 110.320 108.800 -0.374 0.000 2.175 25 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.244 25 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.244 25 G C 0.014 174.765 174.900 -0.249 0.000 0.982 25 G CA -0.002 44.950 45.100 -0.246 0.000 0.641 25 G HN 0.672 nan 8.290 nan 0.000 0.527 26 I N 2.061 122.396 120.570 -0.392 0.000 2.416 26 I HA 0.231 4.399 4.170 -0.004 0.000 0.288 26 I C 1.034 177.043 176.117 -0.179 0.000 1.051 26 I CA -0.331 60.810 61.300 -0.264 0.000 1.375 26 I CB 0.781 38.623 38.000 -0.264 0.000 1.407 26 I HN 0.033 nan 8.210 nan 0.000 0.516 27 K N 4.921 125.276 120.400 -0.074 0.000 2.180 27 K HA 0.491 4.809 4.320 -0.004 0.000 0.251 27 K C -0.798 175.799 176.600 -0.004 0.000 1.014 27 K CA -0.496 55.768 56.287 -0.039 0.000 0.913 27 K CB 1.012 33.492 32.500 -0.034 0.000 1.008 27 K HN 0.296 nan 8.250 nan 0.000 0.490 28 V N 2.165 122.064 119.914 -0.024 0.000 2.559 28 V HA 0.092 4.210 4.120 -0.004 0.000 0.289 28 V C -0.934 175.119 176.094 -0.069 0.000 1.036 28 V CA -0.904 61.343 62.300 -0.088 0.000 0.887 28 V CB 1.354 33.083 31.823 -0.158 0.000 1.022 28 V HN 0.607 nan 8.190 nan 0.000 0.442 29 K N 5.563 125.930 120.400 -0.053 0.000 2.285 29 K HA 0.557 4.875 4.320 -0.004 0.000 0.286 29 K C -0.929 175.670 176.600 -0.002 0.000 1.072 29 K CA 0.025 56.303 56.287 -0.015 0.000 0.913 29 K CB 0.475 32.978 32.500 0.005 0.000 1.067 29 K HN 0.632 nan 8.250 nan 0.000 0.479 30 L N 4.249 125.477 121.223 0.009 0.000 2.264 30 L HA 0.351 4.689 4.340 -0.004 0.000 0.289 30 L C -0.136 176.760 176.870 0.043 0.000 1.044 30 L CA -0.879 53.984 54.840 0.040 0.000 0.807 30 L CB 1.137 43.222 42.059 0.043 0.000 1.192 30 L HN 0.656 nan 8.230 nan 0.000 0.425 31 N N 2.033 120.765 118.700 0.053 0.000 2.546 31 N HA 0.198 4.935 4.740 -0.004 0.000 0.238 31 N C -0.917 174.568 175.510 -0.042 0.000 0.984 31 N CA -0.209 52.814 53.050 -0.044 0.000 0.935 31 N CB 1.044 39.422 38.487 -0.183 0.000 1.122 31 N HN 0.440 nan 8.380 nan 0.000 0.510 32 S N 1.636 117.332 115.700 -0.007 0.000 2.586 32 S HA 0.910 5.378 4.470 -0.004 0.000 0.274 32 S C -0.298 174.298 174.600 -0.008 0.000 1.281 32 S CA -0.259 57.959 58.200 0.030 0.000 1.035 32 S CB 1.162 64.397 63.200 0.057 0.000 0.962 32 S HN 0.872 nan 8.310 nan 0.000 0.512 33 A N 1.851 124.685 122.820 0.023 0.000 2.415 33 A HA 0.606 4.924 4.320 -0.004 0.000 0.294 33 A C -1.311 176.300 177.584 0.045 0.000 1.019 33 A CA -0.997 51.044 52.037 0.007 0.000 0.603 33 A CB 0.288 19.256 19.000 -0.052 0.000 1.382 33 A HN 0.586 nan 8.150 nan 0.000 0.483 34 K N 0.613 121.033 120.400 0.034 0.000 2.448 34 K HA 0.424 4.742 4.320 -0.004 0.000 0.278 34 K C 1.360 178.015 176.600 0.091 0.000 1.009 34 K CA 1.068 57.384 56.287 0.049 0.000 0.995 34 K CB 0.512 33.032 32.500 0.032 0.000 0.917 34 K HN 1.166 nan 8.250 nan 0.000 0.481 35 G N 3.353 112.225 108.800 0.121 0.000 2.491 35 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.218 35 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.218 35 G C 0.898 175.938 174.900 0.234 0.000 1.180 35 G CA 0.883 46.126 45.100 0.239 0.000 0.774 35 G HN 0.820 nan 8.290 nan 0.000 0.562 36 D N 0.421 120.894 120.400 0.121 0.000 2.144 36 D HA -0.109 4.529 4.640 -0.004 0.000 0.200 36 D C 2.831 179.155 176.300 0.041 0.000 0.978 36 D CA 1.353 55.402 54.000 0.081 0.000 0.833 36 D CB -0.201 40.630 40.800 0.052 0.000 0.961 36 D HN 0.689 nan 8.370 nan 0.000 0.470 37 Q N 0.356 120.173 119.800 0.029 0.000 2.172 37 Q HA -0.068 4.270 4.340 -0.004 0.000 0.200 37 Q C 2.286 178.269 176.000 -0.028 0.000 0.964 37 Q CA 0.753 56.556 55.803 0.001 0.000 0.855 37 Q CB -0.410 28.327 28.738 -0.002 0.000 0.918 37 Q HN 0.273 nan 8.270 nan 0.000 0.444 38 L N 0.682 121.882 121.223 -0.039 0.000 2.109 38 L HA -0.045 4.293 4.340 -0.004 0.000 0.207 38 L C 2.677 179.424 176.870 -0.205 0.000 1.086 38 L CA 0.824 55.598 54.840 -0.110 0.000 0.760 38 L CB -0.511 41.491 42.059 -0.094 0.000 0.910 38 L HN 0.361 nan 8.230 nan 0.000 0.437 39 A N 0.239 122.911 122.820 -0.247 0.000 1.898 39 A HA -0.098 4.220 4.320 -0.004 0.000 0.216 39 A C 2.371 179.893 177.584 -0.102 0.000 1.181 39 A CA 1.613 53.501 52.037 -0.249 0.000 0.620 39 A CB -1.106 17.870 19.000 -0.040 0.000 0.819 39 A HN 0.424 nan 8.150 nan 0.000 0.442 40 G N -1.030 107.742 108.800 -0.047 0.000 2.422 40 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.218 40 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.218 40 G C 1.596 176.487 174.900 -0.014 0.000 1.140 40 G CA 1.011 46.100 45.100 -0.019 0.000 0.775 40 G HN 0.613 nan 8.290 nan 0.000 0.545 41 Q N -0.251 119.544 119.800 -0.009 0.000 2.084 41 Q HA -0.006 4.332 4.340 -0.004 0.000 0.202 41 Q C 2.488 178.514 176.000 0.044 0.000 0.978 41 Q CA 0.953 56.777 55.803 0.035 0.000 0.844 41 Q CB -0.186 28.595 28.738 0.070 0.000 0.898 41 Q HN 0.544 nan 8.270 nan 0.000 0.426 42 I N 0.542 121.110 120.570 -0.004 0.000 2.394 42 I HA -0.273 3.895 4.170 -0.004 0.000 0.251 42 I C 2.162 178.251 176.117 -0.046 0.000 1.136 42 I CA 0.776 62.033 61.300 -0.072 0.000 1.425 42 I CB -0.157 37.731 38.000 -0.186 0.000 1.079 42 I HN 0.139 nan 8.210 nan 0.000 0.425 43 K N 0.959 121.340 120.400 -0.032 0.000 2.002 43 K HA -0.169 4.148 4.320 -0.004 0.000 0.209 43 K C 1.876 178.472 176.600 -0.006 0.000 1.048 43 K CA 1.502 57.780 56.287 -0.014 0.000 0.930 43 K CB -0.542 31.954 32.500 -0.007 0.000 0.714 43 K HN 0.407 nan 8.250 nan 0.000 0.438 44 E N 1.172 121.371 120.200 -0.001 0.000 2.049 44 E HA -0.217 4.131 4.350 -0.004 0.000 0.198 44 E C 2.032 178.634 176.600 0.005 0.000 1.007 44 E CA 1.589 57.992 56.400 0.005 0.000 0.809 44 E CB -0.135 29.571 29.700 0.010 0.000 0.749 44 E HN 0.424 nan 8.360 nan 0.000 0.450 45 E N 0.237 120.441 120.200 0.006 0.000 2.204 45 E HA -0.054 4.294 4.350 -0.004 0.000 0.194 45 E C 1.362 177.956 176.600 -0.009 0.000 0.989 45 E CA 0.287 56.689 56.400 0.003 0.000 0.824 45 E CB -0.202 29.503 29.700 0.008 0.000 0.756 45 E HN 0.327 nan 8.360 nan 0.000 0.477 46 G N 1.236 110.027 108.800 -0.015 0.000 2.634 46 G HA2 -0.397 3.561 3.960 -0.004 0.000 0.309 46 G HA3 -0.397 3.561 3.960 -0.004 0.000 0.309 46 G C 0.731 175.618 174.900 -0.022 0.000 1.265 46 G CA 0.382 45.473 45.100 -0.014 0.000 0.998 46 G HN 0.305 nan 8.290 nan 0.000 0.551 47 S N 0.456 116.148 115.700 -0.014 0.000 2.743 47 S HA 0.241 4.709 4.470 -0.004 0.000 0.230 47 S C 1.682 176.273 174.600 -0.015 0.000 0.950 47 S CA 0.863 59.054 58.200 -0.015 0.000 0.976 47 S CB 0.145 63.340 63.200 -0.007 0.000 0.779 47 S HN 0.570 nan 8.310 nan 0.000 0.487 48 R N 1.017 121.508 120.500 -0.015 0.000 2.437 48 R HA 0.257 4.595 4.340 -0.004 0.000 0.257 48 R C 0.511 176.802 176.300 -0.015 0.000 0.927 48 R CA 0.033 56.128 56.100 -0.009 0.000 1.078 48 R CB 0.258 30.557 30.300 -0.002 0.000 1.161 48 R HN 0.164 nan 8.270 nan 0.000 0.529 49 S N 1.880 117.559 115.700 -0.036 0.000 2.498 49 S HA 0.149 4.616 4.470 -0.004 0.000 0.281 49 S C -1.850 172.697 174.600 -0.089 0.000 1.265 49 S CA -1.234 56.925 58.200 -0.068 0.000 1.071 49 S CB 0.826 63.945 63.200 -0.136 0.000 0.894 49 S HN 0.174 nan 8.310 nan 0.000 0.491 50 P HA 0.207 nan 4.420 nan 0.000 0.254 50 P C -0.619 176.624 177.300 -0.095 0.000 1.631 50 P CA -0.035 63.051 63.100 -0.022 0.000 0.861 50 P CB -0.504 31.233 31.700 0.060 0.000 1.663 51 A N 0.257 122.906 122.820 -0.284 0.000 2.318 51 A HA 0.481 4.799 4.320 -0.004 0.000 0.324 51 A C 0.459 177.932 177.584 -0.185 0.000 1.170 51 A CA -0.490 51.294 52.037 -0.422 0.000 0.810 51 A CB 1.021 19.420 19.000 -1.003 0.000 1.198 51 A HN -0.147 nan 8.150 nan 0.000 0.484 52 D N 0.243 120.592 120.400 -0.084 0.000 2.394 52 D HA 0.176 4.814 4.640 -0.004 0.000 0.226 52 D C 0.628 176.951 176.300 0.039 0.000 0.990 52 D CA 1.706 55.696 54.000 -0.015 0.000 0.902 52 D CB 0.772 41.572 40.800 -0.001 0.000 1.038 52 D HN 0.645 nan 8.370 nan 0.000 0.499 53 V N -1.382 118.579 119.914 0.079 0.000 2.971 53 V HA 0.590 4.708 4.120 -0.004 0.000 0.309 53 V C -1.892 174.388 176.094 0.310 0.000 1.130 53 V CA -1.041 61.377 62.300 0.197 0.000 0.964 53 V CB 2.739 34.736 31.823 0.290 0.000 1.029 53 V HN -0.113 nan 8.190 nan 0.000 0.427 54 F N 6.289 126.330 119.950 0.152 0.000 2.402 54 F HA 0.638 5.163 4.527 -0.004 0.000 0.355 54 F C -1.228 174.728 175.800 0.259 0.000 1.123 54 F CA -1.964 56.149 58.000 0.189 0.000 1.021 54 F CB 1.459 40.528 39.000 0.115 0.000 1.160 54 F HN 0.749 nan 8.300 nan 0.000 0.451 55 Y N 5.382 125.742 120.300 0.100 0.000 2.700 55 Y HA 0.432 4.980 4.550 -0.004 0.000 0.333 55 Y C -0.218 175.476 175.900 -0.343 0.000 1.036 55 Y CA -0.454 57.593 58.100 -0.090 0.000 1.287 55 Y CB 0.372 38.911 38.460 0.131 0.000 1.132 55 Y HN 0.543 nan 8.280 nan 0.000 0.510 56 S N 3.555 118.785 115.700 -0.782 0.000 2.541 56 S HA 0.200 4.668 4.470 -0.004 0.000 0.283 56 S C 0.890 175.177 174.600 -0.523 0.000 1.196 56 S CA -0.653 57.089 58.200 -0.763 0.000 1.062 56 S CB 0.679 63.267 63.200 -1.018 0.000 1.009 56 S HN 0.789 nan 8.310 nan 0.000 0.502 57 E N 3.480 123.469 120.200 -0.352 0.000 2.489 57 E HA 0.010 4.358 4.350 -0.004 0.000 0.193 57 E C 0.149 176.627 176.600 -0.204 0.000 1.057 57 E CA 0.142 56.375 56.400 -0.278 0.000 0.866 57 E CB -0.062 29.516 29.700 -0.203 0.000 0.916 57 E HN 0.764 nan 8.360 nan 0.000 0.500 58 Q N -0.179 119.494 119.800 -0.212 0.000 2.331 58 Q HA 0.367 4.705 4.340 -0.004 0.000 0.272 58 Q C 0.138 175.994 176.000 -0.239 0.000 1.062 58 Q CA -0.594 55.111 55.803 -0.163 0.000 0.806 58 Q CB 1.461 30.143 28.738 -0.093 0.000 1.312 58 Q HN -0.024 nan 8.270 nan 0.000 0.431 59 I N 1.951 122.372 120.570 -0.248 0.000 2.353 59 I HA -0.070 4.098 4.170 -0.004 0.000 0.248 59 I C -0.920 174.983 176.117 -0.358 0.000 1.119 59 I CA 0.048 61.088 61.300 -0.434 0.000 1.417 59 I CB -0.910 36.812 38.000 -0.462 0.000 1.078 59 I HN 0.565 nan 8.210 nan 0.000 0.421 60 P HA -0.220 nan 4.420 nan 0.000 0.216 60 P C 1.543 178.803 177.300 -0.067 0.000 1.150 60 P CA 1.883 64.923 63.100 -0.100 0.000 0.843 60 P CB 0.005 31.679 31.700 -0.044 0.000 0.787 61 A N -1.027 121.770 122.820 -0.038 0.000 1.933 61 A HA -0.167 4.151 4.320 -0.004 0.000 0.218 61 A C 2.175 179.834 177.584 0.124 0.000 1.175 61 A CA 1.432 53.530 52.037 0.101 0.000 0.628 61 A CB -1.571 17.573 19.000 0.240 0.000 0.814 61 A HN 0.133 nan 8.150 nan 0.000 0.444 62 L N -0.995 120.170 121.223 -0.095 0.000 2.072 62 L HA -0.123 4.215 4.340 -0.004 0.000 0.205 62 L C 3.098 179.881 176.870 -0.146 0.000 1.079 62 L CA 0.911 55.640 54.840 -0.185 0.000 0.752 62 L CB -0.554 41.109 42.059 -0.661 0.000 0.906 62 L HN 0.411 nan 8.230 nan 0.000 0.436 63 A N -0.071 122.627 122.820 -0.203 0.000 1.908 63 A HA -0.222 4.096 4.320 -0.004 0.000 0.218 63 A C 2.360 179.983 177.584 0.065 0.000 1.181 63 A CA 2.430 54.466 52.037 -0.001 0.000 0.627 63 A CB -0.984 18.013 19.000 -0.005 0.000 0.818 63 A HN 0.423 nan 8.150 nan 0.000 0.445 64 T N 0.732 115.312 114.554 0.043 0.000 2.652 64 T HA -0.128 4.220 4.350 -0.004 0.000 0.267 64 T C 1.761 176.505 174.700 0.074 0.000 1.039 64 T CA 1.449 63.583 62.100 0.057 0.000 1.153 64 T CB -0.331 68.568 68.868 0.051 0.000 0.863 64 T HN 0.240 nan 8.240 nan 0.000 0.428 65 L N 1.248 122.527 121.223 0.094 0.000 2.131 65 L HA -0.059 4.278 4.340 -0.004 0.000 0.210 65 L C 2.809 179.750 176.870 0.119 0.000 1.092 65 L CA 1.440 56.341 54.840 0.101 0.000 0.759 65 L CB -1.627 40.515 42.059 0.137 0.000 0.903 65 L HN 0.348 nan 8.230 nan 0.000 0.435 66 S N 0.062 115.860 115.700 0.162 0.000 2.348 66 S HA -0.150 4.318 4.470 -0.004 0.000 0.221 66 S C 2.173 176.847 174.600 0.123 0.000 1.033 66 S CA 1.333 59.647 58.200 0.189 0.000 1.010 66 S CB -0.021 63.366 63.200 0.312 0.000 0.891 66 S HN 0.430 nan 8.310 nan 0.000 0.442 67 A N 0.996 123.882 122.820 0.109 0.000 2.024 67 A HA 0.178 4.496 4.320 -0.004 0.000 0.220 67 A C 2.180 179.799 177.584 0.058 0.000 1.164 67 A CA 1.776 53.860 52.037 0.077 0.000 0.643 67 A CB -1.041 18.000 19.000 0.068 0.000 0.806 67 A HN 0.844 nan 8.150 nan 0.000 0.451 68 A N -0.771 122.085 122.820 0.059 0.000 2.278 68 A HA 0.213 4.530 4.320 -0.004 0.000 0.212 68 A C 0.670 178.279 177.584 0.042 0.000 1.213 68 A CA 0.374 52.438 52.037 0.044 0.000 0.840 68 A CB -0.465 18.558 19.000 0.038 0.000 0.866 68 A HN 0.531 nan 8.150 nan 0.000 0.489 69 N N -0.989 117.742 118.700 0.052 0.000 2.721 69 N HA -0.168 4.570 4.740 -0.004 0.000 0.249 69 N C 0.268 175.804 175.510 0.042 0.000 1.072 69 N CA 1.135 54.212 53.050 0.046 0.000 0.710 69 N CB -1.545 36.962 38.487 0.032 0.000 0.993 69 N HN 0.594 nan 8.380 nan 0.000 0.547 70 L N -0.866 120.388 121.223 0.052 0.000 2.693 70 L HA 0.289 4.626 4.340 -0.004 0.000 0.235 70 L C 0.691 177.593 176.870 0.054 0.000 1.127 70 L CA 0.239 55.103 54.840 0.040 0.000 0.914 70 L CB 0.245 42.320 42.059 0.027 0.000 1.193 70 L HN 0.090 nan 8.230 nan 0.000 0.502 71 L N -0.352 120.919 121.223 0.080 0.000 2.334 71 L HA 0.421 4.759 4.340 -0.004 0.000 0.272 71 L C 0.085 177.001 176.870 0.076 0.000 1.020 71 L CA -0.782 54.118 54.840 0.100 0.000 0.812 71 L CB 1.715 43.870 42.059 0.160 0.000 1.264 71 L HN -0.071 nan 8.230 nan 0.000 0.439 72 E N 2.063 122.306 120.200 0.072 0.000 2.283 72 E HA 0.295 4.643 4.350 -0.004 0.000 0.278 72 E C -2.312 174.314 176.600 0.044 0.000 1.027 72 E CA -1.746 54.685 56.400 0.052 0.000 0.843 72 E CB 1.274 31.003 29.700 0.050 0.000 1.062 72 E HN 0.233 nan 8.360 nan 0.000 0.401 73 P HA 0.087 nan 4.420 nan 0.000 0.268 73 P C -0.499 176.805 177.300 0.006 0.000 1.205 73 P CA 0.222 63.324 63.100 0.003 0.000 0.771 73 P CB 0.506 32.203 31.700 -0.005 0.000 0.858 74 L N 5.262 126.479 121.223 -0.009 0.000 2.325 74 L HA 0.458 4.796 4.340 -0.004 0.000 0.278 74 L C -2.016 174.846 176.870 -0.012 0.000 1.023 74 L CA -2.474 52.366 54.840 -0.001 0.000 0.811 74 L CB 1.149 43.209 42.059 0.001 0.000 1.249 74 L HN 0.197 nan 8.230 nan 0.000 0.431 75 P HA -0.071 nan 4.420 nan 0.000 0.263 75 P C 0.219 177.511 177.300 -0.014 0.000 1.175 75 P CA 0.181 63.281 63.100 -0.000 0.000 0.761 75 P CB 0.783 32.492 31.700 0.014 0.000 0.794 76 A N 3.167 125.977 122.820 -0.018 0.000 1.940 76 A HA -0.202 4.115 4.320 -0.004 0.000 0.219 76 A C 2.182 179.755 177.584 -0.019 0.000 1.176 76 A CA 2.155 54.175 52.037 -0.027 0.000 0.631 76 A CB -1.550 17.435 19.000 -0.025 0.000 0.814 76 A HN 0.619 nan 8.150 nan 0.000 0.446 77 S N -1.148 114.549 115.700 -0.005 0.000 2.419 77 S HA -0.145 4.322 4.470 -0.004 0.000 0.235 77 S C 1.753 176.357 174.600 0.006 0.000 1.019 77 S CA 1.945 60.148 58.200 0.005 0.000 0.982 77 S CB -0.960 62.249 63.200 0.015 0.000 0.789 77 S HN 0.490 nan 8.310 nan 0.000 0.490 78 T N 2.304 116.859 114.554 0.002 0.000 2.851 78 T HA 0.273 4.621 4.350 -0.004 0.000 0.262 78 T C 1.682 176.373 174.700 -0.015 0.000 1.043 78 T CA 1.088 63.189 62.100 0.002 0.000 1.140 78 T CB -0.345 68.527 68.868 0.008 0.000 0.872 78 T HN 0.391 nan 8.240 nan 0.000 0.446 79 I N 1.917 122.468 120.570 -0.031 0.000 2.493 79 I HA -0.124 4.044 4.170 -0.004 0.000 0.254 79 I C 2.053 178.139 176.117 -0.051 0.000 1.160 79 I CA 0.679 61.946 61.300 -0.055 0.000 1.445 79 I CB -0.322 37.624 38.000 -0.089 0.000 1.086 79 I HN 0.193 nan 8.210 nan 0.000 0.433 80 N N 0.793 119.471 118.700 -0.036 0.000 2.309 80 N HA -0.139 4.599 4.740 -0.004 0.000 0.182 80 N C 1.632 177.125 175.510 -0.029 0.000 1.018 80 N CA 0.896 53.927 53.050 -0.031 0.000 0.876 80 N CB -0.163 38.315 38.487 -0.016 0.000 0.972 80 N HN 0.382 nan 8.380 nan 0.000 0.434 81 E N 0.258 120.446 120.200 -0.020 0.000 2.051 81 E HA -0.103 4.245 4.350 -0.004 0.000 0.192 81 E C 1.560 178.133 176.600 -0.045 0.000 0.991 81 E CA 1.482 57.870 56.400 -0.020 0.000 0.799 81 E CB -0.634 29.062 29.700 -0.007 0.000 0.748 81 E HN 0.533 nan 8.360 nan 0.000 0.449 82 T N -0.667 113.864 114.554 -0.039 0.000 3.176 82 T HA 0.158 4.506 4.350 -0.004 0.000 0.263 82 T C 0.678 175.351 174.700 -0.046 0.000 1.021 82 T CA -0.611 61.467 62.100 -0.037 0.000 0.905 82 T CB -0.271 68.588 68.868 -0.014 0.000 1.057 82 T HN 0.087 nan 8.240 nan 0.000 0.558 83 R N 0.553 121.020 120.500 -0.057 0.000 2.537 83 R HA 0.612 4.949 4.340 -0.004 0.000 0.280 83 R C 0.131 176.396 176.300 -0.060 0.000 1.058 83 R CA -0.358 55.703 56.100 -0.065 0.000 1.057 83 R CB 0.324 30.586 30.300 -0.063 0.000 0.973 83 R HN 0.245 nan 8.270 nan 0.000 0.438 84 G N 1.473 110.237 108.800 -0.061 0.000 2.616 84 G HA2 0.173 4.130 3.960 -0.004 0.000 0.294 84 G HA3 0.173 4.130 3.960 -0.004 0.000 0.294 84 G C -1.666 173.205 174.900 -0.047 0.000 1.489 84 G CA -1.131 43.941 45.100 -0.047 0.000 0.836 84 G HN 0.577 nan 8.290 nan 0.000 0.527 85 K N 0.168 120.548 120.400 -0.033 0.000 2.402 85 K HA 0.451 4.769 4.320 -0.004 0.000 0.285 85 K C 1.352 177.941 176.600 -0.019 0.000 1.054 85 K CA 1.428 57.697 56.287 -0.028 0.000 1.001 85 K CB 0.142 32.630 32.500 -0.020 0.000 0.946 85 K HN 1.740 nan 8.250 nan 0.000 0.473 86 G N 2.270 111.052 108.800 -0.030 0.000 2.232 86 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.226 86 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.226 86 G C -0.193 174.655 174.900 -0.087 0.000 0.996 86 G CA -0.091 45.003 45.100 -0.010 0.000 0.626 86 G HN 0.517 nan 8.290 nan 0.000 0.509 87 V N 3.124 122.948 119.914 -0.151 0.000 2.455 87 V HA 0.397 4.515 4.120 -0.004 0.000 0.273 87 V C -1.479 174.426 176.094 -0.316 0.000 1.045 87 V CA -1.210 60.880 62.300 -0.351 0.000 0.976 87 V CB 1.094 32.806 31.823 -0.186 0.000 0.993 87 V HN 0.157 nan 8.190 nan 0.000 0.475 88 P HA -0.014 nan 4.420 nan 0.000 0.257 88 P C -0.616 176.673 177.300 -0.018 0.000 1.162 88 P CA 0.469 63.511 63.100 -0.097 0.000 0.762 88 P CB 0.212 31.903 31.700 -0.015 0.000 0.753 89 V N 3.527 123.374 119.914 -0.111 0.000 2.435 89 V HA 0.550 4.668 4.120 -0.004 0.000 0.290 89 V C 0.498 176.217 176.094 -0.624 0.000 1.030 89 V CA -0.990 61.109 62.300 -0.335 0.000 0.881 89 V CB 1.538 33.228 31.823 -0.221 0.000 0.983 89 V HN 0.594 nan 8.190 nan 0.000 0.445 90 A N 3.535 125.627 122.820 -1.212 0.000 2.409 90 A HA 0.658 4.976 4.320 -0.004 0.000 0.262 90 A C 1.352 178.582 177.584 -0.590 0.000 1.113 90 A CA 0.374 51.535 52.037 -1.460 0.000 0.790 90 A CB 0.626 18.383 19.000 -2.072 0.000 1.046 90 A HN 1.304 nan 8.150 nan 0.000 0.496 91 A N 3.031 125.666 122.820 -0.309 0.000 1.834 91 A HA -0.137 4.180 4.320 -0.004 0.000 0.216 91 A C 1.598 179.093 177.584 -0.150 0.000 1.203 91 A CA 1.836 53.783 52.037 -0.149 0.000 0.621 91 A CB -0.488 18.490 19.000 -0.037 0.000 0.841 91 A HN 0.796 nan 8.150 nan 0.000 0.446 92 K N 0.160 120.487 120.400 -0.122 0.000 2.589 92 K HA 0.137 4.454 4.320 -0.004 0.000 0.204 92 K C -0.574 175.950 176.600 -0.126 0.000 1.029 92 K CA 0.165 56.399 56.287 -0.088 0.000 1.177 92 K CB -0.093 32.390 32.500 -0.029 0.000 0.902 92 K HN 0.484 nan 8.250 nan 0.000 0.501 93 K N 1.423 121.690 120.400 -0.221 0.000 3.156 93 K HA -0.181 4.136 4.320 -0.004 0.000 0.266 93 K C -0.442 176.055 176.600 -0.173 0.000 0.966 93 K CA 1.122 57.270 56.287 -0.232 0.000 0.719 93 K CB -1.239 31.176 32.500 -0.143 0.000 1.333 93 K HN 0.466 nan 8.250 nan 0.000 0.468 94 D N -0.391 119.893 120.400 -0.194 0.000 2.431 94 D HA 0.043 4.681 4.640 -0.004 0.000 0.213 94 D C 0.419 176.794 176.300 0.125 0.000 1.130 94 D CA -0.147 53.843 54.000 -0.016 0.000 0.834 94 D CB -0.065 40.774 40.800 0.064 0.000 0.985 94 D HN 0.499 nan 8.370 nan 0.000 0.504 95 W N -0.390 120.911 121.300 0.001 0.000 3.146 95 W HA 0.641 5.299 4.660 -0.004 0.000 0.319 95 W C -2.142 174.360 176.519 -0.029 0.000 1.258 95 W CA -1.188 56.152 57.345 -0.007 0.000 1.189 95 W CB 0.597 30.052 29.460 -0.008 0.000 1.412 95 W HN -0.367 nan 8.180 nan 0.000 0.567 96 V N 1.813 121.951 119.914 0.374 0.000 2.656 96 V HA 0.666 4.784 4.120 -0.004 0.000 0.307 96 V C 0.318 176.582 176.094 0.284 0.000 1.051 96 V CA -0.820 61.615 62.300 0.226 0.000 0.893 96 V CB 1.114 32.982 31.823 0.074 0.000 0.999 96 V HN 0.766 nan 8.190 nan 0.000 0.426 97 A N 3.807 126.774 122.820 0.245 0.000 2.371 97 A HA 0.771 5.089 4.320 -0.004 0.000 0.257 97 A C 0.387 178.018 177.584 0.079 0.000 1.089 97 A CA -0.055 52.075 52.037 0.155 0.000 0.794 97 A CB 0.458 19.512 19.000 0.090 0.000 1.029 97 A HN 0.905 nan 8.150 nan 0.000 0.488 98 L N 0.986 122.248 121.223 0.064 0.000 2.713 98 L HA 0.195 4.533 4.340 -0.004 0.000 0.223 98 L C 0.903 177.810 176.870 0.061 0.000 1.040 98 L CA 0.690 55.555 54.840 0.041 0.000 0.894 98 L CB -0.004 42.067 42.059 0.020 0.000 1.361 98 L HN 0.796 nan 8.230 nan 0.000 0.490 99 S N -0.906 114.839 115.700 0.075 0.000 2.806 99 S HA 0.885 5.353 4.470 -0.004 0.000 0.306 99 S C -0.479 174.190 174.600 0.116 0.000 1.167 99 S CA -0.297 57.954 58.200 0.085 0.000 0.847 99 S CB 2.162 65.374 63.200 0.020 0.000 1.216 99 S HN 0.091 nan 8.310 nan 0.000 0.532 100 G N -0.252 108.589 108.800 0.070 0.000 2.733 100 G HA2 0.632 4.590 3.960 -0.004 0.000 0.297 100 G HA3 0.632 4.590 3.960 -0.004 0.000 0.297 100 G C -1.951 172.960 174.900 0.019 0.000 1.422 100 G CA -0.895 44.157 45.100 -0.081 0.000 0.942 100 G HN 0.525 nan 8.290 nan 0.000 0.510 101 R N 0.071 120.540 120.500 -0.052 0.000 2.589 101 R HA 0.798 5.136 4.340 -0.004 0.000 0.293 101 R C -0.198 176.124 176.300 0.036 0.000 0.963 101 R CA -0.702 55.462 56.100 0.106 0.000 0.905 101 R CB 1.849 32.228 30.300 0.131 0.000 1.144 101 R HN 0.526 nan 8.270 nan 0.000 0.459 102 S N 1.563 117.351 115.700 0.147 0.000 2.503 102 S HA 0.501 4.968 4.470 -0.004 0.000 0.301 102 S C -0.535 174.098 174.600 0.055 0.000 1.087 102 S CA -0.840 57.395 58.200 0.057 0.000 1.042 102 S CB 0.724 63.981 63.200 0.096 0.000 1.043 102 S HN 0.363 nan 8.310 nan 0.000 0.489 103 R N 2.127 122.624 120.500 -0.005 0.000 2.543 103 R HA 0.490 4.828 4.340 -0.004 0.000 0.277 103 R C -0.585 175.646 176.300 -0.115 0.000 1.074 103 R CA -0.126 55.956 56.100 -0.030 0.000 1.076 103 R CB 1.155 31.440 30.300 -0.025 0.000 0.993 103 R HN 0.488 nan 8.270 nan 0.000 0.459 104 V N 2.259 122.070 119.914 -0.172 0.000 3.216 104 V HA 0.328 4.446 4.120 -0.004 0.000 0.302 104 V C -1.249 174.687 176.094 -0.264 0.000 1.286 104 V CA -0.759 61.332 62.300 -0.349 0.000 1.048 104 V CB 2.930 34.440 31.823 -0.522 0.000 1.081 104 V HN 0.401 nan 8.190 nan 0.000 0.442 105 V N 4.008 123.748 119.914 -0.289 0.000 2.334 105 V HA 0.426 4.544 4.120 -0.004 0.000 0.281 105 V C -0.121 175.899 176.094 -0.123 0.000 1.016 105 V CA -0.540 61.632 62.300 -0.212 0.000 0.832 105 V CB 1.493 33.197 31.823 -0.199 0.000 0.999 105 V HN 0.640 nan 8.190 nan 0.000 0.439 106 V N 8.311 128.156 119.914 -0.114 0.000 2.432 106 V HA 0.603 4.721 4.120 -0.004 0.000 0.275 106 V C -0.642 175.481 176.094 0.048 0.000 1.043 106 V CA -0.069 62.182 62.300 -0.082 0.000 0.925 106 V CB 0.997 32.777 31.823 -0.071 0.000 0.985 106 V HN 0.819 nan 8.190 nan 0.000 0.466 107 Y N 3.232 123.499 120.300 -0.054 0.000 2.570 107 Y HA 0.716 5.263 4.550 -0.004 0.000 0.345 107 Y C -0.586 175.355 175.900 0.068 0.000 1.014 107 Y CA -2.087 56.025 58.100 0.020 0.000 1.063 107 Y CB 1.154 39.644 38.460 0.050 0.000 1.272 107 Y HN 0.549 nan 8.280 nan 0.000 0.477 108 D N 1.471 121.962 120.400 0.152 0.000 2.339 108 D HA 0.120 4.758 4.640 -0.004 0.000 0.241 108 D C 1.136 177.528 176.300 0.152 0.000 1.183 108 D CA 0.282 54.339 54.000 0.095 0.000 0.859 108 D CB 1.448 42.318 40.800 0.117 0.000 1.067 108 D HN 0.803 nan 8.370 nan 0.000 0.484 109 T N 2.034 116.621 114.554 0.054 0.000 2.803 109 T HA -0.200 4.148 4.350 -0.004 0.000 0.269 109 T C 1.731 176.520 174.700 0.148 0.000 1.052 109 T CA 0.830 63.017 62.100 0.145 0.000 1.136 109 T CB -0.135 68.804 68.868 0.118 0.000 0.864 109 T HN 0.401 nan 8.240 nan 0.000 0.467 110 R N 1.069 121.620 120.500 0.086 0.000 2.241 110 R HA 0.089 4.426 4.340 -0.004 0.000 0.224 110 R C 2.165 178.497 176.300 0.054 0.000 1.101 110 R CA 1.032 57.145 56.100 0.021 0.000 0.995 110 R CB -0.059 30.202 30.300 -0.064 0.000 0.870 110 R HN 0.443 nan 8.270 nan 0.000 0.463 111 K N -0.924 119.538 120.400 0.104 0.000 2.491 111 K HA 0.262 4.580 4.320 -0.004 0.000 0.211 111 K C -0.206 176.477 176.600 0.139 0.000 1.210 111 K CA 0.105 56.453 56.287 0.102 0.000 1.003 111 K CB 1.004 33.561 32.500 0.096 0.000 1.009 111 K HN -0.031 nan 8.250 nan 0.000 0.577 112 L N -0.127 121.229 121.223 0.222 0.000 2.376 112 L HA 0.439 4.777 4.340 -0.004 0.000 0.258 112 L C -0.673 176.361 176.870 0.273 0.000 1.013 112 L CA -0.928 54.053 54.840 0.235 0.000 0.822 112 L CB 2.124 44.359 42.059 0.294 0.000 1.388 112 L HN -0.175 nan 8.230 nan 0.000 0.413 113 S N -0.623 115.140 115.700 0.106 0.000 2.568 113 S HA 0.303 4.771 4.470 -0.004 0.000 0.293 113 S C 0.569 175.095 174.600 -0.124 0.000 1.089 113 S CA -0.551 57.702 58.200 0.089 0.000 0.945 113 S CB 1.664 64.912 63.200 0.079 0.000 1.077 113 S HN 0.672 nan 8.310 nan 0.000 0.485 114 E N 2.315 122.453 120.200 -0.104 0.000 2.136 114 E HA -0.224 4.124 4.350 -0.004 0.000 0.202 114 E C 1.648 178.189 176.600 -0.099 0.000 1.019 114 E CA 1.265 57.566 56.400 -0.166 0.000 0.819 114 E CB -0.166 29.542 29.700 0.014 0.000 0.739 114 E HN 0.670 nan 8.360 nan 0.000 0.458 115 K N 1.206 121.587 120.400 -0.031 0.000 2.283 115 K HA -0.152 4.166 4.320 -0.004 0.000 0.202 115 K C 0.696 177.296 176.600 0.001 0.000 1.048 115 K CA 1.136 57.421 56.287 -0.004 0.000 0.948 115 K CB 0.092 32.600 32.500 0.013 0.000 0.742 115 K HN 0.004 nan 8.250 nan 0.000 0.458 116 D N 0.752 121.148 120.400 -0.006 0.000 2.349 116 D HA 0.015 4.653 4.640 -0.004 0.000 0.215 116 D C 0.120 176.512 176.300 0.153 0.000 1.016 116 D CA 0.171 54.201 54.000 0.049 0.000 0.870 116 D CB 0.158 40.987 40.800 0.049 0.000 0.917 116 D HN 0.101 nan 8.370 nan 0.000 0.524 117 L N 2.017 123.271 121.223 0.053 0.000 2.326 117 L HA 0.107 4.444 4.340 -0.004 0.000 0.278 117 L C 0.883 177.759 176.870 0.011 0.000 1.092 117 L CA -0.434 54.451 54.840 0.074 0.000 0.810 117 L CB 0.790 42.807 42.059 -0.069 0.000 1.153 117 L HN -0.242 nan 8.230 nan 0.000 0.439 118 E N 2.717 122.828 120.200 -0.149 0.000 2.467 118 E HA -0.065 4.283 4.350 -0.004 0.000 0.264 118 E C 0.499 177.020 176.600 -0.132 0.000 1.020 118 E CA 0.126 56.372 56.400 -0.256 0.000 0.945 118 E CB 0.519 29.758 29.700 -0.769 0.000 0.942 118 E HN 0.320 nan 8.360 nan 0.000 0.449 119 K N 0.382 120.727 120.400 -0.091 0.000 2.418 119 K HA 0.025 4.343 4.320 -0.004 0.000 0.195 119 K C 0.741 177.319 176.600 -0.037 0.000 1.035 119 K CA 0.249 56.509 56.287 -0.045 0.000 1.003 119 K CB 0.323 32.778 32.500 -0.075 0.000 0.793 119 K HN 0.261 nan 8.250 nan 0.000 0.494 120 S N -0.095 115.559 115.700 -0.076 0.000 2.575 120 S HA 0.189 4.657 4.470 -0.004 0.000 0.278 120 S C 0.567 175.146 174.600 -0.035 0.000 1.139 120 S CA -0.613 57.557 58.200 -0.050 0.000 0.954 120 S CB 1.906 65.067 63.200 -0.065 0.000 1.054 120 S HN -0.122 nan 8.310 nan 0.000 0.483 121 V N 6.269 126.215 119.914 0.055 0.000 2.688 121 V HA -0.098 4.020 4.120 -0.004 0.000 0.256 121 V C 1.787 178.041 176.094 0.267 0.000 1.084 121 V CA 2.069 64.517 62.300 0.245 0.000 1.103 121 V CB -0.690 31.193 31.823 0.100 0.000 0.688 121 V HN 0.867 nan 8.190 nan 0.000 0.480 122 L N -0.234 120.988 121.223 -0.002 0.000 2.201 122 L HA -0.148 4.190 4.340 -0.004 0.000 0.212 122 L C 2.034 179.022 176.870 0.197 0.000 1.105 122 L CA 1.879 56.729 54.840 0.016 0.000 0.775 122 L CB -0.736 41.263 42.059 -0.100 0.000 0.913 122 L HN 0.445 nan 8.230 nan 0.000 0.440 123 N N -1.139 117.578 118.700 0.028 0.000 2.512 123 N HA -0.137 4.600 4.740 -0.004 0.000 0.183 123 N C 1.366 176.811 175.510 -0.109 0.000 1.073 123 N CA 0.358 53.375 53.050 -0.055 0.000 0.911 123 N CB 0.053 38.445 38.487 -0.158 0.000 0.964 123 N HN 0.293 nan 8.380 nan 0.000 0.447 124 Y N 0.880 121.163 120.300 -0.028 0.000 2.439 124 Y HA 0.087 4.634 4.550 -0.004 0.000 0.292 124 Y C 1.514 177.418 175.900 0.006 0.000 1.130 124 Y CA -0.028 57.926 58.100 -0.243 0.000 1.254 124 Y CB 0.048 38.332 38.460 -0.293 0.000 1.000 124 Y HN -0.018 nan 8.280 nan 0.000 0.554 125 A N 1.142 124.089 122.820 0.212 0.000 3.063 125 A HA 0.418 4.736 4.320 -0.004 0.000 0.263 125 A C 0.190 177.880 177.584 0.176 0.000 1.736 125 A CA 0.416 52.550 52.037 0.162 0.000 1.408 125 A CB -1.405 17.669 19.000 0.123 0.000 1.108 125 A HN 0.260 nan 8.150 nan 0.000 0.621 126 T N -3.372 111.227 114.554 0.074 0.000 2.843 126 T HA 0.532 4.880 4.350 -0.004 0.000 0.302 126 T C -2.715 171.537 174.700 -0.748 0.000 1.232 126 T CA -1.379 60.564 62.100 -0.261 0.000 1.009 126 T CB 1.559 70.407 68.868 -0.033 0.000 1.254 126 T HN -0.091 nan 8.240 nan 0.000 0.504 127 P HA -0.047 nan 4.420 nan 0.000 0.221 127 P C 1.421 178.517 177.300 -0.339 0.000 1.145 127 P CA 0.814 63.437 63.100 -0.795 0.000 0.795 127 P CB 0.158 31.605 31.700 -0.422 0.000 0.775 128 K N -0.928 119.301 120.400 -0.285 0.000 2.063 128 K HA -0.156 4.162 4.320 -0.004 0.000 0.208 128 K C 0.793 177.097 176.600 -0.494 0.000 1.048 128 K CA 1.408 57.474 56.287 -0.369 0.000 0.928 128 K CB -0.375 31.886 32.500 -0.398 0.000 0.713 128 K HN 0.164 nan 8.250 nan 0.000 0.442 129 W N 2.037 123.301 121.300 -0.060 0.000 3.400 129 W HA 0.184 4.844 4.660 0.000 0.000 0.347 129 W C -0.102 176.463 176.519 0.077 0.000 1.218 129 W CA -0.814 56.558 57.345 0.046 0.000 1.837 129 W CB 0.130 29.674 29.460 0.140 0.000 1.067 129 W HN -0.115 nan 8.180 nan 0.000 0.701 130 K N 2.265 122.755 120.400 0.149 0.000 2.437 130 K HA -0.144 4.174 4.320 -0.004 0.000 0.277 130 K C 0.749 177.450 176.600 0.168 0.000 1.073 130 K CA 0.767 57.179 56.287 0.208 0.000 1.105 130 K CB -0.417 32.181 32.500 0.162 0.000 0.881 130 K HN 0.156 nan 8.250 nan 0.000 0.475 131 N N 3.208 122.020 118.700 0.186 0.000 2.708 131 N HA -0.234 4.504 4.740 -0.004 0.000 0.251 131 N C -0.346 175.265 175.510 0.168 0.000 1.123 131 N CA 1.244 54.379 53.050 0.142 0.000 0.739 131 N CB -0.596 37.945 38.487 0.090 0.000 1.113 131 N HN 0.736 nan 8.380 nan 0.000 0.561 132 R N -0.728 119.921 120.500 0.249 0.000 2.404 132 R HA 0.295 4.633 4.340 -0.004 0.000 0.237 132 R C 0.230 176.773 176.300 0.404 0.000 0.907 132 R CA -0.152 56.141 56.100 0.321 0.000 1.063 132 R CB 0.913 31.427 30.300 0.357 0.000 1.134 132 R HN 0.168 nan 8.270 nan 0.000 0.529 133 I N 0.324 121.096 120.570 0.338 0.000 2.533 133 I HA 0.464 4.632 4.170 -0.004 0.000 0.290 133 I C -0.574 175.659 176.117 0.193 0.000 1.056 133 I CA -0.750 60.676 61.300 0.211 0.000 1.057 133 I CB 1.973 40.055 38.000 0.136 0.000 1.240 133 I HN 0.038 nan 8.210 nan 0.000 0.423 134 G N 5.858 114.748 108.800 0.150 0.000 2.441 134 G HA2 0.642 4.600 3.960 -0.004 0.000 0.334 134 G HA3 0.642 4.600 3.960 -0.004 0.000 0.334 134 G C -1.820 173.165 174.900 0.141 0.000 1.161 134 G CA -0.416 44.815 45.100 0.219 0.000 0.935 134 G HN 0.710 nan 8.290 nan 0.000 0.488 135 Y N -1.827 118.432 120.300 -0.068 0.000 2.581 135 Y HA 0.613 5.160 4.550 -0.004 0.000 0.337 135 Y C -1.177 174.508 175.900 -0.359 0.000 1.108 135 Y CA -1.681 56.248 58.100 -0.286 0.000 1.033 135 Y CB 1.397 39.582 38.460 -0.460 0.000 1.318 135 Y HN 0.391 nan 8.280 nan 0.000 0.459 136 V N 3.972 123.623 119.914 -0.438 0.000 2.257 136 V HA 0.279 4.397 4.120 -0.004 0.000 0.269 136 V C -1.720 174.066 176.094 -0.514 0.000 1.040 136 V CA -1.528 60.533 62.300 -0.398 0.000 0.813 136 V CB 0.960 32.657 31.823 -0.211 0.000 1.065 136 V HN 0.816 nan 8.190 nan 0.000 0.457 137 P HA -0.128 nan 4.420 nan 0.000 0.222 137 P C 1.293 178.612 177.300 0.033 0.000 1.147 137 P CA 1.466 64.419 63.100 -0.245 0.000 0.790 137 P CB 0.212 31.878 31.700 -0.058 0.000 0.780 138 T N -4.481 110.060 114.554 -0.022 0.000 3.065 138 T HA 0.071 4.419 4.350 -0.004 0.000 0.252 138 T C 1.065 175.808 174.700 0.070 0.000 1.099 138 T CA -0.116 62.005 62.100 0.034 0.000 1.063 138 T CB -0.711 68.154 68.868 -0.004 0.000 0.948 138 T HN 0.049 nan 8.240 nan 0.000 0.506 139 S N 0.533 116.281 115.700 0.079 0.000 2.549 139 S HA 0.425 4.893 4.470 -0.004 0.000 0.283 139 S C 1.765 176.468 174.600 0.172 0.000 1.320 139 S CA -0.069 58.200 58.200 0.116 0.000 1.058 139 S CB 0.582 63.843 63.200 0.102 0.000 0.882 139 S HN 0.453 nan 8.310 nan 0.000 0.498 140 G N 3.398 112.278 108.800 0.132 0.000 2.422 140 G HA2 -0.053 3.904 3.960 -0.004 0.000 0.218 140 G HA3 -0.053 3.904 3.960 -0.004 0.000 0.218 140 G C 1.567 176.542 174.900 0.126 0.000 1.146 140 G CA 0.728 45.897 45.100 0.115 0.000 0.769 140 G HN 1.026 nan 8.290 nan 0.000 0.547 141 A N 0.252 123.163 122.820 0.152 0.000 1.930 141 A HA 0.110 4.428 4.320 -0.004 0.000 0.217 141 A C 2.126 179.814 177.584 0.173 0.000 1.175 141 A CA 1.397 53.522 52.037 0.145 0.000 0.627 141 A CB -0.493 18.606 19.000 0.165 0.000 0.815 141 A HN 0.371 nan 8.150 nan 0.000 0.443 142 F N 0.030 120.027 119.950 0.078 0.000 2.171 142 F HA -0.109 4.416 4.527 -0.004 0.000 0.300 142 F C 1.781 177.649 175.800 0.114 0.000 1.090 142 F CA 1.494 59.561 58.000 0.112 0.000 1.293 142 F CB -0.243 38.824 39.000 0.112 0.000 1.013 142 F HN 0.203 nan 8.300 nan 0.000 0.486 143 L N 0.679 121.959 121.223 0.095 0.000 2.093 143 L HA -0.150 4.187 4.340 -0.004 0.000 0.208 143 L C 2.324 179.160 176.870 -0.058 0.000 1.085 143 L CA 2.120 56.956 54.840 -0.008 0.000 0.755 143 L CB -0.938 41.157 42.059 0.060 0.000 0.904 143 L HN 0.239 nan 8.230 nan 0.000 0.435 144 E N -0.946 119.244 120.200 -0.017 0.000 2.153 144 E HA -0.298 4.050 4.350 -0.004 0.000 0.194 144 E C 2.159 178.711 176.600 -0.080 0.000 0.988 144 E CA 1.280 57.662 56.400 -0.030 0.000 0.811 144 E CB -0.178 29.523 29.700 0.000 0.000 0.746 144 E HN 0.551 nan 8.360 nan 0.000 0.466 145 Q N 0.392 120.125 119.800 -0.112 0.000 2.124 145 Q HA -0.093 4.244 4.340 -0.004 0.000 0.202 145 Q C 1.940 177.777 176.000 -0.273 0.000 0.977 145 Q CA 1.902 57.596 55.803 -0.182 0.000 0.850 145 Q CB -0.265 28.386 28.738 -0.144 0.000 0.901 145 Q HN 0.512 nan 8.270 nan 0.000 0.429 146 I N -0.824 119.588 120.570 -0.263 0.000 2.142 146 I HA -0.254 3.914 4.170 -0.004 0.000 0.240 146 I C 2.077 178.097 176.117 -0.162 0.000 1.078 146 I CA 0.959 62.130 61.300 -0.214 0.000 1.343 146 I CB -0.433 37.454 38.000 -0.189 0.000 1.046 146 I HN 0.045 nan 8.210 nan 0.000 0.405 147 V N 1.240 121.084 119.914 -0.118 0.000 2.380 147 V HA -0.357 3.761 4.120 -0.004 0.000 0.251 147 V C 2.675 178.731 176.094 -0.063 0.000 1.063 147 V CA 2.187 64.449 62.300 -0.063 0.000 1.055 147 V CB -1.088 30.716 31.823 -0.032 0.000 0.657 147 V HN 0.534 nan 8.190 nan 0.000 0.455 148 A N -0.344 122.418 122.820 -0.097 0.000 1.897 148 A HA -0.089 4.229 4.320 -0.004 0.000 0.215 148 A C 2.149 179.656 177.584 -0.127 0.000 1.181 148 A CA 1.565 53.545 52.037 -0.096 0.000 0.620 148 A CB -0.457 18.480 19.000 -0.105 0.000 0.821 148 A HN 0.508 nan 8.150 nan 0.000 0.443 149 I N -0.328 120.122 120.570 -0.201 0.000 2.286 149 I HA -0.201 3.967 4.170 -0.004 0.000 0.248 149 I C 2.262 178.300 176.117 -0.131 0.000 1.115 149 I CA 0.912 62.071 61.300 -0.234 0.000 1.392 149 I CB -0.305 37.457 38.000 -0.397 0.000 1.065 149 I HN 0.137 nan 8.210 nan 0.000 0.418 150 V N 0.975 120.838 119.914 -0.084 0.000 2.307 150 V HA -0.265 3.853 4.120 -0.004 0.000 0.245 150 V C 2.413 178.506 176.094 -0.002 0.000 1.045 150 V CA 1.831 64.126 62.300 -0.009 0.000 1.024 150 V CB -0.587 31.271 31.823 0.058 0.000 0.651 150 V HN 0.383 nan 8.190 nan 0.000 0.449 151 K N -0.397 119.995 120.400 -0.014 0.000 2.148 151 K HA -0.023 4.295 4.320 -0.004 0.000 0.204 151 K C 1.964 178.550 176.600 -0.023 0.000 1.050 151 K CA 1.167 57.448 56.287 -0.010 0.000 0.942 151 K CB -0.121 32.375 32.500 -0.008 0.000 0.724 151 K HN 0.372 nan 8.250 nan 0.000 0.446 152 L N 0.017 121.214 121.223 -0.044 0.000 2.354 152 L HA 0.000 4.338 4.340 -0.004 0.000 0.212 152 L C 1.650 178.490 176.870 -0.050 0.000 1.091 152 L CA 0.614 55.425 54.840 -0.048 0.000 0.828 152 L CB 0.206 42.225 42.059 -0.067 0.000 0.973 152 L HN -0.034 nan 8.230 nan 0.000 0.461 153 K N -0.413 119.952 120.400 -0.057 0.000 2.491 153 K HA 0.398 4.715 4.320 -0.004 0.000 0.211 153 K C 0.452 177.035 176.600 -0.028 0.000 1.210 153 K CA 0.681 56.937 56.287 -0.050 0.000 1.003 153 K CB 1.588 34.041 32.500 -0.078 0.000 1.009 153 K HN 0.160 nan 8.250 nan 0.000 0.577 154 G N 1.776 110.566 108.800 -0.016 0.000 2.629 154 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.686 154 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.686 154 G C 0.389 175.305 174.900 0.027 0.000 1.232 154 G CA -0.042 45.062 45.100 0.008 0.000 0.803 154 G HN 0.065 nan 8.290 nan 0.000 0.638 155 E N 0.251 120.489 120.200 0.063 0.000 2.118 155 E HA -0.082 4.266 4.350 -0.004 0.000 0.195 155 E C 2.755 179.393 176.600 0.063 0.000 0.992 155 E CA 2.166 58.627 56.400 0.102 0.000 0.804 155 E CB -0.228 29.569 29.700 0.161 0.000 0.741 155 E HN 1.147 nan 8.360 nan 0.000 0.458 156 A N 1.359 124.208 122.820 0.047 0.000 1.892 156 A HA -0.195 4.123 4.320 -0.004 0.000 0.218 156 A C 2.460 180.071 177.584 0.044 0.000 1.188 156 A CA 2.201 54.263 52.037 0.042 0.000 0.631 156 A CB -1.032 17.986 19.000 0.031 0.000 0.822 156 A HN 0.448 nan 8.150 nan 0.000 0.447 157 A N -0.370 122.467 122.820 0.027 0.000 1.902 157 A HA 0.138 4.456 4.320 -0.004 0.000 0.217 157 A C 2.513 180.122 177.584 0.043 0.000 1.181 157 A CA 2.255 54.305 52.037 0.021 0.000 0.623 157 A CB -1.021 17.965 19.000 -0.024 0.000 0.818 157 A HN 1.119 nan 8.150 nan 0.000 0.443 158 A N -0.686 122.147 122.820 0.021 0.000 1.902 158 A HA -0.012 4.306 4.320 -0.004 0.000 0.217 158 A C 2.124 179.788 177.584 0.133 0.000 1.181 158 A CA 1.712 53.777 52.037 0.046 0.000 0.623 158 A CB -0.573 18.417 19.000 -0.017 0.000 0.818 158 A HN 0.660 nan 8.150 nan 0.000 0.443 159 L N -0.207 121.066 121.223 0.083 0.000 2.156 159 L HA -0.054 4.283 4.340 -0.004 0.000 0.208 159 L C 2.237 179.166 176.870 0.098 0.000 1.095 159 L CA 2.534 57.420 54.840 0.075 0.000 0.770 159 L CB -0.540 41.550 42.059 0.051 0.000 0.914 159 L HN 0.400 nan 8.230 nan 0.000 0.439 160 K N -1.051 119.418 120.400 0.114 0.000 2.032 160 K HA -0.292 4.026 4.320 -0.004 0.000 0.209 160 K C 1.991 178.704 176.600 0.189 0.000 1.048 160 K CA 2.179 58.541 56.287 0.125 0.000 0.927 160 K CB -0.940 31.628 32.500 0.114 0.000 0.712 160 K HN 0.439 nan 8.250 nan 0.000 0.441 161 W N 0.953 122.251 121.300 -0.004 0.000 2.355 161 W HA -0.070 4.588 4.660 -0.004 0.000 0.309 161 W C 1.511 178.017 176.519 -0.021 0.000 1.206 161 W CA 1.662 59.003 57.345 -0.006 0.000 1.284 161 W CB -0.292 29.149 29.460 -0.032 0.000 1.145 161 W HN 0.075 nan 8.180 nan 0.000 0.502 162 L N 0.488 121.763 121.223 0.086 0.000 2.083 162 L HA -0.219 4.119 4.340 -0.004 0.000 0.209 162 L C 2.489 179.274 176.870 -0.141 0.000 1.083 162 L CA 1.537 56.300 54.840 -0.127 0.000 0.752 162 L CB -0.882 41.181 42.059 0.006 0.000 0.899 162 L HN -0.055 nan 8.230 nan 0.000 0.433 163 K N -0.009 120.363 120.400 -0.047 0.000 2.097 163 K HA -0.093 4.224 4.320 -0.004 0.000 0.205 163 K C 2.145 178.695 176.600 -0.083 0.000 1.050 163 K CA 1.264 57.519 56.287 -0.053 0.000 0.938 163 K CB -0.370 32.126 32.500 -0.007 0.000 0.718 163 K HN 0.382 nan 8.250 nan 0.000 0.442 164 G N 1.455 110.240 108.800 -0.025 0.000 2.402 164 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.216 164 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.216 164 G C 1.509 176.410 174.900 0.003 0.000 1.162 164 G CA 0.367 45.518 45.100 0.084 0.000 0.777 164 G HN 0.078 nan 8.290 nan 0.000 0.539 165 L N 0.029 121.095 121.223 -0.261 0.000 2.083 165 L HA -0.047 4.290 4.340 -0.004 0.000 0.209 165 L C 2.787 179.463 176.870 -0.324 0.000 1.083 165 L CA 1.409 55.984 54.840 -0.442 0.000 0.752 165 L CB -0.247 41.195 42.059 -1.028 0.000 0.899 165 L HN 0.192 nan 8.230 nan 0.000 0.433 166 K N 0.241 120.475 120.400 -0.277 0.000 2.057 166 K HA -0.201 4.117 4.320 -0.004 0.000 0.207 166 K C 2.078 178.602 176.600 -0.127 0.000 1.049 166 K CA 1.433 57.648 56.287 -0.122 0.000 0.931 166 K CB -0.093 32.344 32.500 -0.105 0.000 0.714 166 K HN 0.054 nan 8.250 nan 0.000 0.440 167 E N -0.959 119.087 120.200 -0.258 0.000 2.158 167 E HA -0.064 4.284 4.350 -0.004 0.000 0.191 167 E C 1.414 177.726 176.600 -0.480 0.000 0.982 167 E CA 1.106 57.233 56.400 -0.455 0.000 0.823 167 E CB 0.102 29.333 29.700 -0.781 0.000 0.766 167 E HN 0.512 nan 8.360 nan 0.000 0.468 168 Y N -1.223 119.086 120.300 0.014 0.000 2.535 168 Y HA 0.316 4.864 4.550 -0.004 0.000 0.264 168 Y C 1.431 177.383 175.900 0.087 0.000 1.087 168 Y CA -0.012 58.119 58.100 0.053 0.000 1.285 168 Y CB 0.194 38.701 38.460 0.079 0.000 1.200 168 Y HN -0.103 nan 8.280 nan 0.000 0.514 169 G N 0.965 109.897 108.800 0.220 0.000 2.580 169 G HA2 0.450 4.408 3.960 -0.004 0.000 0.278 169 G HA3 0.450 4.408 3.960 -0.004 0.000 0.278 169 G C -0.761 174.283 174.900 0.240 0.000 1.212 169 G CA -0.645 44.614 45.100 0.265 0.000 0.939 169 G HN -0.019 nan 8.290 nan 0.000 0.513 170 K N 1.425 121.904 120.400 0.132 0.000 2.323 170 K HA 0.355 4.673 4.320 -0.004 0.000 0.259 170 K C -2.590 173.620 176.600 -0.650 0.000 0.947 170 K CA -1.506 54.664 56.287 -0.195 0.000 0.819 170 K CB 2.863 35.246 32.500 -0.195 0.000 1.109 170 K HN 0.322 nan 8.250 nan 0.000 0.429 171 P HA 0.221 nan 4.420 nan 0.000 0.286 171 P C -1.355 175.337 177.300 -1.014 0.000 1.261 171 P CA -0.330 62.037 63.100 -1.220 0.000 0.821 171 P CB 0.777 31.943 31.700 -0.890 0.000 1.013 172 Y N -0.245 119.745 120.300 -0.517 0.000 2.536 172 Y HA 0.458 5.005 4.550 -0.004 0.000 0.347 172 Y C 1.598 177.330 175.900 -0.281 0.000 1.000 172 Y CA -0.720 57.184 58.100 -0.328 0.000 1.051 172 Y CB 1.617 39.901 38.460 -0.292 0.000 1.259 172 Y HN 0.395 nan 8.280 nan 0.000 0.468 173 A N 1.737 124.529 122.820 -0.047 0.000 1.969 173 A HA 0.016 4.333 4.320 -0.004 0.000 0.218 173 A C 0.169 177.712 177.584 -0.068 0.000 1.169 173 A CA 1.302 53.297 52.037 -0.071 0.000 0.635 173 A CB -0.368 18.603 19.000 -0.049 0.000 0.810 173 A HN 0.674 nan 8.150 nan 0.000 0.445 174 K N -3.131 117.225 120.400 -0.073 0.000 2.555 174 K HA 0.437 4.755 4.320 -0.004 0.000 0.279 174 K C -0.334 176.137 176.600 -0.214 0.000 0.986 174 K CA -0.419 55.803 56.287 -0.110 0.000 0.880 174 K CB 0.841 33.299 32.500 -0.070 0.000 1.474 174 K HN -0.034 nan 8.250 nan 0.000 0.433 175 N N 0.638 119.138 118.700 -0.334 0.000 2.069 175 N HA -0.270 4.468 4.740 -0.004 0.000 0.191 175 N C 1.607 176.739 175.510 -0.630 0.000 1.031 175 N CA 2.432 55.104 53.050 -0.630 0.000 0.852 175 N CB -0.114 37.601 38.487 -1.286 0.000 1.018 175 N HN 0.709 nan 8.380 nan 0.000 0.423 176 S N 0.293 115.698 115.700 -0.491 0.000 2.365 176 S HA -0.139 4.328 4.470 -0.004 0.000 0.225 176 S C 2.059 176.479 174.600 -0.301 0.000 1.039 176 S CA 1.269 59.292 58.200 -0.296 0.000 1.033 176 S CB -0.876 62.269 63.200 -0.093 0.000 0.887 176 S HN 0.088 nan 8.310 nan 0.000 0.447 177 V N 2.378 122.140 119.914 -0.253 0.000 2.515 177 V HA -0.062 4.056 4.120 -0.004 0.000 0.250 177 V C 3.073 178.900 176.094 -0.445 0.000 1.058 177 V CA 1.515 63.669 62.300 -0.243 0.000 1.064 177 V CB -1.410 30.346 31.823 -0.111 0.000 0.675 177 V HN 0.693 nan 8.190 nan 0.000 0.461 178 A N -0.224 122.268 122.820 -0.546 0.000 1.897 178 A HA -0.141 4.177 4.320 -0.004 0.000 0.215 178 A C 2.120 179.346 177.584 -0.597 0.000 1.181 178 A CA 1.781 53.297 52.037 -0.867 0.000 0.620 178 A CB -0.492 18.178 19.000 -0.550 0.000 0.821 178 A HN 0.441 nan 8.150 nan 0.000 0.443 179 L N -0.425 120.540 121.223 -0.429 0.000 2.046 179 L HA -0.158 4.179 4.340 -0.004 0.000 0.208 179 L C 2.414 179.108 176.870 -0.294 0.000 1.077 179 L CA 2.685 57.342 54.840 -0.305 0.000 0.747 179 L CB -0.728 41.166 42.059 -0.275 0.000 0.896 179 L HN 0.456 nan 8.230 nan 0.000 0.432 180 Q N -0.296 119.295 119.800 -0.348 0.000 2.167 180 Q HA -0.076 4.262 4.340 -0.004 0.000 0.202 180 Q C 2.107 177.980 176.000 -0.213 0.000 0.970 180 Q CA 1.759 57.389 55.803 -0.289 0.000 0.855 180 Q CB -0.369 28.203 28.738 -0.276 0.000 0.911 180 Q HN 0.601 nan 8.270 nan 0.000 0.438 181 A N -0.667 121.972 122.820 -0.301 0.000 1.902 181 A HA -0.121 4.197 4.320 -0.004 0.000 0.217 181 A C 2.181 179.679 177.584 -0.142 0.000 1.181 181 A CA 1.675 53.566 52.037 -0.243 0.000 0.623 181 A CB -0.720 17.987 19.000 -0.490 0.000 0.818 181 A HN 0.265 nan 8.150 nan 0.000 0.443 182 V N -0.163 119.654 119.914 -0.163 0.000 2.515 182 V HA -0.180 3.938 4.120 -0.004 0.000 0.250 182 V C 2.489 178.583 176.094 0.000 0.000 1.058 182 V CA 2.197 64.463 62.300 -0.056 0.000 1.064 182 V CB -0.674 31.119 31.823 -0.050 0.000 0.675 182 V HN 0.652 nan 8.190 nan 0.000 0.461 183 E N 1.173 121.367 120.200 -0.010 0.000 2.107 183 E HA -0.136 4.212 4.350 -0.004 0.000 0.191 183 E C 1.746 178.380 176.600 0.057 0.000 0.982 183 E CA 1.021 57.458 56.400 0.061 0.000 0.809 183 E CB -0.268 29.479 29.700 0.077 0.000 0.756 183 E HN 0.531 nan 8.360 nan 0.000 0.459 184 N N -0.005 118.702 118.700 0.012 0.000 2.515 184 N HA 0.050 4.788 4.740 -0.004 0.000 0.191 184 N C 0.512 176.036 175.510 0.022 0.000 1.182 184 N CA 0.925 53.986 53.050 0.018 0.000 0.879 184 N CB 0.342 38.826 38.487 -0.004 0.000 0.984 184 N HN 0.297 nan 8.380 nan 0.000 0.453 185 G N 0.985 109.802 108.800 0.029 0.000 2.203 185 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.263 185 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.263 185 G C 0.804 175.725 174.900 0.035 0.000 1.012 185 G CA 0.686 45.807 45.100 0.034 0.000 0.749 185 G HN 0.506 nan 8.290 nan 0.000 0.512 186 E N -1.144 119.074 120.200 0.029 0.000 2.216 186 E HA 0.326 4.673 4.350 -0.004 0.000 0.192 186 E C 1.155 177.800 176.600 0.075 0.000 0.988 186 E CA 0.744 57.172 56.400 0.046 0.000 0.834 186 E CB 0.820 30.548 29.700 0.046 0.000 0.772 186 E HN 0.650 nan 8.360 nan 0.000 0.479 187 I N 0.090 120.704 120.570 0.072 0.000 2.841 187 I HA 0.024 4.192 4.170 -0.004 0.000 0.298 187 I C -0.641 175.543 176.117 0.112 0.000 1.304 187 I CA -0.539 60.827 61.300 0.109 0.000 1.019 187 I CB 2.228 40.322 38.000 0.158 0.000 1.282 187 I HN -0.261 nan 8.210 nan 0.000 0.432 188 D N 4.016 124.512 120.400 0.161 0.000 2.104 188 D HA 0.043 4.681 4.640 -0.004 0.000 0.194 188 D C 0.263 176.699 176.300 0.226 0.000 0.994 188 D CA 1.896 56.022 54.000 0.210 0.000 0.830 188 D CB 0.146 41.115 40.800 0.283 0.000 0.959 188 D HN 0.547 nan 8.370 nan 0.000 0.452 189 A N -1.276 121.662 122.820 0.196 0.000 2.593 189 A HA 0.847 5.165 4.320 -0.004 0.000 0.290 189 A C -1.626 175.953 177.584 -0.009 0.000 1.126 189 A CA -0.068 52.030 52.037 0.102 0.000 0.695 189 A CB 1.702 20.750 19.000 0.081 0.000 1.290 189 A HN 0.186 nan 8.150 nan 0.000 0.414 190 A N -0.043 122.718 122.820 -0.098 0.000 2.589 190 A HA 0.654 4.972 4.320 -0.004 0.000 0.296 190 A C -1.504 175.975 177.584 -0.175 0.000 1.062 190 A CA -0.479 51.480 52.037 -0.129 0.000 0.686 190 A CB 0.724 19.631 19.000 -0.155 0.000 1.282 190 A HN 1.012 nan 8.150 nan 0.000 0.404 191 L N 3.080 124.220 121.223 -0.138 0.000 2.265 191 L HA 0.677 5.015 4.340 -0.004 0.000 0.288 191 L C 0.132 176.960 176.870 -0.071 0.000 1.058 191 L CA -0.152 54.636 54.840 -0.088 0.000 0.809 191 L CB 0.130 42.221 42.059 0.054 0.000 1.179 191 L HN 0.790 nan 8.230 nan 0.000 0.429 192 I N 0.004 120.515 120.570 -0.099 0.000 3.560 192 I HA 0.491 4.659 4.170 -0.004 0.000 0.308 192 I C -1.115 174.950 176.117 -0.086 0.000 1.202 192 I CA -1.170 60.050 61.300 -0.133 0.000 1.023 192 I CB 2.257 40.113 38.000 -0.239 0.000 1.347 192 I HN 0.369 nan 8.210 nan 0.000 0.467 193 N N 2.105 120.749 118.700 -0.093 0.000 2.399 193 N HA 0.229 4.967 4.740 -0.004 0.000 0.295 193 N C 0.580 175.989 175.510 -0.168 0.000 1.048 193 N CA -0.637 52.339 53.050 -0.125 0.000 0.886 193 N CB 1.141 39.471 38.487 -0.261 0.000 1.185 193 N HN 0.704 nan 8.380 nan 0.000 0.487 194 N N 2.711 121.400 118.700 -0.018 0.000 2.091 194 N HA -0.316 4.422 4.740 -0.004 0.000 0.193 194 N C 1.479 177.143 175.510 0.258 0.000 1.021 194 N CA 2.045 55.191 53.050 0.160 0.000 0.862 194 N CB -0.589 38.161 38.487 0.437 0.000 1.018 194 N HN 0.761 nan 8.380 nan 0.000 0.429 195 Y N -1.032 119.412 120.300 0.241 0.000 2.403 195 Y HA -0.044 4.504 4.550 -0.003 0.000 0.291 195 Y C 2.036 177.988 175.900 0.086 0.000 1.143 195 Y CA 0.550 58.714 58.100 0.106 0.000 1.257 195 Y CB -1.113 37.286 38.460 -0.102 0.000 0.984 195 Y HN -0.096 nan 8.280 nan 0.000 0.550 196 Y N -0.916 119.278 120.300 -0.178 0.000 2.145 196 Y HA -0.238 4.310 4.550 -0.003 0.000 0.286 196 Y C 2.440 178.395 175.900 0.092 0.000 1.145 196 Y CA 1.644 59.724 58.100 -0.033 0.000 1.148 196 Y CB -0.893 37.463 38.460 -0.174 0.000 0.981 196 Y HN 0.335 nan 8.280 nan 0.000 0.507 197 W N 0.214 121.569 121.300 0.093 0.000 2.358 197 W HA -0.214 4.444 4.660 -0.004 0.000 0.303 197 W C 2.441 178.986 176.519 0.043 0.000 1.208 197 W CA 2.074 59.442 57.345 0.039 0.000 1.274 197 W CB -0.427 28.963 29.460 -0.117 0.000 1.138 197 W HN 0.095 nan 8.180 nan 0.000 0.515 198 H N -0.289 119.018 119.070 0.395 0.000 2.387 198 H HA -0.086 4.468 4.556 -0.003 0.000 0.299 198 H C 2.218 177.600 175.328 0.090 0.000 1.090 198 H CA 1.909 58.102 56.048 0.242 0.000 1.332 198 H CB -0.995 28.878 29.762 0.186 0.000 1.386 198 H HN 0.305 nan 8.280 nan 0.000 0.516 199 A N 0.804 123.743 122.820 0.197 0.000 1.898 199 A HA -0.154 4.164 4.320 -0.004 0.000 0.216 199 A C 2.242 179.908 177.584 0.137 0.000 1.181 199 A CA 1.051 53.195 52.037 0.178 0.000 0.620 199 A CB -0.884 18.209 19.000 0.155 0.000 0.819 199 A HN 0.312 nan 8.150 nan 0.000 0.442 200 F N 1.131 121.027 119.950 -0.090 0.000 2.171 200 F HA -0.035 4.489 4.527 -0.004 0.000 0.300 200 F C 2.415 178.053 175.800 -0.269 0.000 1.090 200 F CA 0.833 58.735 58.000 -0.162 0.000 1.293 200 F CB -0.491 38.395 39.000 -0.191 0.000 1.013 200 F HN 0.236 nan 8.300 nan 0.000 0.486 201 A N 0.282 122.771 122.820 -0.551 0.000 1.929 201 A HA -0.122 4.196 4.320 -0.004 0.000 0.216 201 A C 2.372 179.739 177.584 -0.360 0.000 1.176 201 A CA 1.292 52.918 52.037 -0.685 0.000 0.628 201 A CB -0.749 17.641 19.000 -1.016 0.000 0.816 201 A HN 0.421 nan 8.150 nan 0.000 0.444 202 R N 0.592 121.000 120.500 -0.154 0.000 2.115 202 R HA -0.153 4.185 4.340 -0.004 0.000 0.230 202 R C 1.918 178.171 176.300 -0.078 0.000 1.111 202 R CA 1.734 57.807 56.100 -0.045 0.000 0.976 202 R CB -0.201 30.176 30.300 0.127 0.000 0.870 202 R HN 0.773 nan 8.270 nan 0.000 0.445 203 E N -0.479 119.663 120.200 -0.098 0.000 2.250 203 E HA -0.081 4.267 4.350 -0.004 0.000 0.192 203 E C 1.019 177.527 176.600 -0.153 0.000 0.986 203 E CA 0.409 56.760 56.400 -0.081 0.000 0.849 203 E CB 0.229 29.923 29.700 -0.010 0.000 0.797 203 E HN 0.154 nan 8.360 nan 0.000 0.482 204 K N 0.580 120.801 120.400 -0.299 0.000 2.335 204 K HA 0.188 4.506 4.320 -0.004 0.000 0.195 204 K C 0.705 177.142 176.600 -0.272 0.000 1.058 204 K CA 0.821 56.906 56.287 -0.336 0.000 0.988 204 K CB 1.201 33.326 32.500 -0.625 0.000 0.880 204 K HN 0.231 nan 8.250 nan 0.000 0.513 205 G N 1.414 110.051 108.800 -0.272 0.000 3.445 205 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.686 205 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.686 205 G C 0.356 175.117 174.900 -0.232 0.000 1.113 205 G CA -0.082 44.898 45.100 -0.199 0.000 0.974 205 G HN -0.059 nan 8.290 nan 0.000 0.492 206 V N 2.042 121.837 119.914 -0.198 0.000 2.527 206 V HA -0.233 3.885 4.120 -0.004 0.000 0.255 206 V C 2.721 178.736 176.094 -0.131 0.000 1.081 206 V CA 3.254 65.452 62.300 -0.171 0.000 1.092 206 V CB -0.001 31.801 31.823 -0.035 0.000 0.673 206 V HN 0.848 nan 8.190 nan 0.000 0.470 207 Q N 0.227 119.959 119.800 -0.114 0.000 2.364 207 Q HA -0.075 4.263 4.340 -0.004 0.000 0.207 207 Q C 1.739 177.645 176.000 -0.158 0.000 0.970 207 Q CA 1.490 57.231 55.803 -0.104 0.000 0.888 207 Q CB -0.269 28.428 28.738 -0.068 0.000 0.951 207 Q HN 0.732 nan 8.270 nan 0.000 0.469 208 N N -0.680 117.909 118.700 -0.185 0.000 2.299 208 N HA 0.040 4.778 4.740 -0.004 0.000 0.187 208 N C -0.083 175.283 175.510 -0.241 0.000 1.099 208 N CA 0.395 53.331 53.050 -0.190 0.000 0.867 208 N CB 0.977 39.372 38.487 -0.153 0.000 0.974 208 N HN 0.149 nan 8.380 nan 0.000 0.477 209 V N -0.857 118.890 119.914 -0.277 0.000 2.612 209 V HA 0.383 4.501 4.120 -0.004 0.000 0.301 209 V C 0.521 176.458 176.094 -0.263 0.000 1.046 209 V CA -0.404 61.777 62.300 -0.198 0.000 0.946 209 V CB 1.827 33.538 31.823 -0.187 0.000 1.003 209 V HN 0.102 nan 8.190 nan 0.000 0.459 210 H N 1.528 120.644 119.070 0.077 0.000 2.672 210 H HA 0.304 4.858 4.556 -0.003 0.000 0.277 210 H C 0.591 175.946 175.328 0.045 0.000 1.074 210 H CA 0.456 56.541 56.048 0.062 0.000 1.173 210 H CB 1.030 30.820 29.762 0.047 0.000 1.558 210 H HN 0.775 nan 8.280 nan 0.000 0.539 211 T N 0.759 115.428 114.554 0.193 0.000 2.907 211 T HA 0.539 4.887 4.350 -0.004 0.000 0.284 211 T C -0.142 174.633 174.700 0.126 0.000 1.004 211 T CA -0.449 61.725 62.100 0.122 0.000 1.063 211 T CB 1.655 70.659 68.868 0.226 0.000 0.992 211 T HN 0.281 nan 8.240 nan 0.000 0.483 212 R N 2.834 123.077 120.500 -0.427 0.000 2.799 212 R HA 0.589 4.927 4.340 -0.004 0.000 0.270 212 R C -1.255 174.567 176.300 -0.797 0.000 1.010 212 R CA -0.821 54.840 56.100 -0.731 0.000 0.916 212 R CB 1.346 31.288 30.300 -0.596 0.000 1.228 212 R HN 0.534 nan 8.270 nan 0.000 0.469 213 L N 2.230 122.956 121.223 -0.829 0.000 2.312 213 L HA 0.412 4.750 4.340 -0.004 0.000 0.281 213 L C -0.131 176.694 176.870 -0.076 0.000 1.070 213 L CA -0.673 53.876 54.840 -0.484 0.000 0.805 213 L CB 1.243 42.943 42.059 -0.600 0.000 1.174 213 L HN 0.574 nan 8.230 nan 0.000 0.434 214 N N 2.471 121.106 118.700 -0.109 0.000 2.321 214 N HA 0.425 5.162 4.740 -0.004 0.000 0.299 214 N C -1.785 173.583 175.510 -0.237 0.000 1.048 214 N CA -0.396 52.663 53.050 0.015 0.000 0.836 214 N CB 1.766 40.262 38.487 0.015 0.000 1.269 214 N HN 0.242 nan 8.380 nan 0.000 0.486 215 F N 2.387 122.351 119.950 0.024 0.000 2.460 215 F HA 0.229 4.754 4.527 -0.004 0.000 0.341 215 F C 1.523 177.332 175.800 0.015 0.000 1.130 215 F CA -0.938 57.069 58.000 0.012 0.000 0.962 215 F CB 1.613 40.615 39.000 0.004 0.000 1.171 215 F HN 0.312 nan 8.300 nan 0.000 0.436 216 V N 1.235 121.237 119.914 0.147 0.000 2.626 216 V HA -0.063 4.054 4.120 -0.004 0.000 0.252 216 V C 1.346 177.532 176.094 0.153 0.000 1.067 216 V CA 0.708 63.092 62.300 0.141 0.000 1.081 216 V CB -1.164 30.721 31.823 0.103 0.000 0.686 216 V HN 0.933 nan 8.190 nan 0.000 0.468 217 R N -1.394 119.160 120.500 0.090 0.000 3.748 217 R HA -0.290 4.048 4.340 -0.004 0.000 0.513 217 R C 0.735 177.048 176.300 0.022 0.000 0.241 217 R CA 1.068 57.149 56.100 -0.032 0.000 1.601 217 R CB -1.683 28.487 30.300 -0.216 0.000 0.984 217 R HN 0.654 nan 8.270 nan 0.000 0.573 218 H N 1.683 120.758 119.070 0.007 0.000 2.820 218 H HA -0.144 4.410 4.556 -0.004 0.000 0.295 218 H C 0.141 175.462 175.328 -0.011 0.000 1.187 218 H CA 1.341 57.387 56.048 -0.003 0.000 1.144 218 H CB -0.943 28.817 29.762 -0.004 0.000 1.354 218 H HN 0.540 nan 8.280 nan 0.000 0.395 219 R N -1.493 119.041 120.500 0.057 0.000 3.847 219 R HA -0.199 4.139 4.340 -0.004 0.000 0.304 219 R C 0.136 176.447 176.300 0.019 0.000 1.203 219 R CA 1.321 57.438 56.100 0.028 0.000 0.835 219 R CB -2.137 28.178 30.300 0.025 0.000 1.253 219 R HN 0.635 nan 8.270 nan 0.000 0.516 220 D N 0.250 120.670 120.400 0.033 0.000 2.368 220 D HA 0.141 4.779 4.640 -0.004 0.000 0.240 220 D C -1.137 175.136 176.300 -0.046 0.000 1.169 220 D CA -1.524 52.474 54.000 -0.004 0.000 0.906 220 D CB 0.866 41.676 40.800 0.017 0.000 1.187 220 D HN -0.143 nan 8.370 nan 0.000 0.435 221 P HA 0.011 nan 4.420 nan 0.000 0.219 221 P C 1.007 178.222 177.300 -0.141 0.000 1.146 221 P CA 0.980 63.993 63.100 -0.145 0.000 0.808 221 P CB 0.155 31.712 31.700 -0.239 0.000 0.779 222 G N -0.429 108.305 108.800 -0.110 0.000 2.744 222 G HA2 -0.022 3.936 3.960 -0.004 0.000 0.211 222 G HA3 -0.022 3.936 3.960 -0.004 0.000 0.211 222 G C 1.226 176.105 174.900 -0.035 0.000 1.143 222 G CA 0.541 45.600 45.100 -0.069 0.000 0.788 222 G HN 0.325 nan 8.290 nan 0.000 0.534 223 A N 0.007 122.812 122.820 -0.024 0.000 2.345 223 A HA 0.485 4.803 4.320 -0.004 0.000 0.225 223 A C 0.847 178.409 177.584 -0.036 0.000 1.243 223 A CA -0.550 51.485 52.037 -0.002 0.000 0.875 223 A CB -0.120 18.887 19.000 0.011 0.000 0.929 223 A HN 0.358 nan 8.150 nan 0.000 0.502 224 L N 1.128 122.318 121.223 -0.055 0.000 2.667 224 L HA 0.111 4.449 4.340 -0.004 0.000 0.278 224 L C -0.439 176.371 176.870 -0.099 0.000 1.217 224 L CA 0.904 55.702 54.840 -0.069 0.000 0.935 224 L CB 0.186 42.201 42.059 -0.073 0.000 1.193 224 L HN 0.062 nan 8.230 nan 0.000 0.493 225 V N 4.995 124.815 119.914 -0.156 0.000 2.495 225 V HA 0.477 4.594 4.120 -0.004 0.000 0.298 225 V C 0.222 176.067 176.094 -0.414 0.000 1.031 225 V CA -0.532 61.568 62.300 -0.333 0.000 0.871 225 V CB 1.831 33.347 31.823 -0.512 0.000 0.988 225 V HN 0.875 nan 8.190 nan 0.000 0.432 226 T N 4.865 119.199 114.554 -0.367 0.000 2.779 226 T HA 0.635 4.983 4.350 -0.004 0.000 0.280 226 T C -0.876 173.638 174.700 -0.309 0.000 0.987 226 T CA -0.173 61.793 62.100 -0.224 0.000 0.966 226 T CB 0.587 69.408 68.868 -0.077 0.000 0.933 226 T HN 0.409 nan 8.240 nan 0.000 0.442 227 Y N 0.686 120.960 120.300 -0.043 0.000 2.453 227 Y HA 0.635 5.183 4.550 -0.003 0.000 0.326 227 Y C 0.962 176.790 175.900 -0.120 0.000 1.186 227 Y CA -0.902 57.163 58.100 -0.058 0.000 1.200 227 Y CB 1.283 39.723 38.460 -0.033 0.000 1.247 227 Y HN 0.494 nan 8.280 nan 0.000 0.482 228 S N -0.322 115.400 115.700 0.037 0.000 2.648 228 S HA 0.908 5.376 4.470 -0.004 0.000 0.305 228 S C -0.109 174.422 174.600 -0.116 0.000 1.094 228 S CA -0.350 57.772 58.200 -0.130 0.000 0.983 228 S CB 1.860 64.931 63.200 -0.213 0.000 1.101 228 S HN 1.008 nan 8.310 nan 0.000 0.514 229 G N -0.426 108.242 108.800 -0.221 0.000 2.554 229 G HA2 0.743 4.701 3.960 -0.004 0.000 0.306 229 G HA3 0.743 4.701 3.960 -0.004 0.000 0.306 229 G C -1.901 172.908 174.900 -0.151 0.000 1.320 229 G CA 0.009 45.038 45.100 -0.118 0.000 0.800 229 G HN 1.027 nan 8.290 nan 0.000 0.481 230 A N -1.720 121.098 122.820 -0.004 0.000 2.602 230 A HA 1.108 5.426 4.320 -0.004 0.000 0.290 230 A C -0.550 177.109 177.584 0.126 0.000 1.114 230 A CA 0.253 52.312 52.037 0.036 0.000 0.683 230 A CB 1.297 20.395 19.000 0.164 0.000 1.281 230 A HN 2.572 nan 8.150 nan 0.000 0.416 231 A N -0.531 122.384 122.820 0.159 0.000 2.609 231 A HA 0.738 5.056 4.320 -0.004 0.000 0.291 231 A C -1.335 176.363 177.584 0.190 0.000 1.096 231 A CA -0.405 51.751 52.037 0.199 0.000 0.684 231 A CB 0.918 20.071 19.000 0.255 0.000 1.282 231 A HN 1.586 nan 8.150 nan 0.000 0.412 232 V N 0.896 120.902 119.914 0.153 0.000 2.612 232 V HA 0.483 4.601 4.120 -0.004 0.000 0.301 232 V C -0.595 175.562 176.094 0.104 0.000 1.046 232 V CA -0.495 61.880 62.300 0.124 0.000 0.946 232 V CB 1.344 33.226 31.823 0.098 0.000 1.003 232 V HN 0.690 nan 8.190 nan 0.000 0.459 233 L N 3.662 124.927 121.223 0.070 0.000 2.334 233 L HA 0.424 4.761 4.340 -0.004 0.000 0.277 233 L C 1.377 178.263 176.870 0.027 0.000 1.075 233 L CA 0.207 55.070 54.840 0.039 0.000 0.804 233 L CB 0.625 42.674 42.059 -0.016 0.000 1.174 233 L HN 0.532 nan 8.230 nan 0.000 0.438 234 K N 0.544 120.959 120.400 0.026 0.000 2.211 234 K HA -0.148 4.170 4.320 -0.004 0.000 0.204 234 K C 1.680 178.285 176.600 0.009 0.000 1.047 234 K CA 1.531 57.830 56.287 0.020 0.000 0.935 234 K CB 0.059 32.571 32.500 0.021 0.000 0.728 234 K HN 0.820 nan 8.250 nan 0.000 0.452 235 S N -0.096 115.602 115.700 -0.004 0.000 2.496 235 S HA -0.016 4.452 4.470 -0.004 0.000 0.224 235 S C 0.951 175.543 174.600 -0.013 0.000 0.996 235 S CA -0.224 57.968 58.200 -0.012 0.000 0.927 235 S CB 0.126 63.309 63.200 -0.028 0.000 0.774 235 S HN 0.083 nan 8.310 nan 0.000 0.524 236 S N 1.693 117.387 115.700 -0.011 0.000 2.737 236 S HA -0.019 4.449 4.470 -0.004 0.000 0.315 236 S C 1.045 175.647 174.600 0.003 0.000 1.236 236 S CA -0.180 58.016 58.200 -0.006 0.000 1.093 236 S CB 0.162 63.368 63.200 0.010 0.000 0.832 236 S HN 0.606 nan 8.310 nan 0.000 0.507 237 Q N 3.433 123.233 119.800 0.000 0.000 2.369 237 Q HA -0.012 4.326 4.340 -0.004 0.000 0.206 237 Q C 0.023 176.031 176.000 0.013 0.000 0.963 237 Q CA 0.885 56.691 55.803 0.005 0.000 0.894 237 Q CB -0.036 28.703 28.738 0.003 0.000 0.965 237 Q HN 0.739 nan 8.270 nan 0.000 0.475 238 N N -0.247 118.463 118.700 0.018 0.000 2.599 238 N HA 0.111 4.849 4.740 -0.004 0.000 0.309 238 N C -0.381 175.155 175.510 0.043 0.000 1.743 238 N CA -0.121 52.946 53.050 0.029 0.000 0.918 238 N CB 0.734 39.238 38.487 0.029 0.000 1.339 238 N HN 0.001 nan 8.380 nan 0.000 0.493 239 K N 0.275 120.699 120.400 0.040 0.000 2.360 239 K HA -0.124 4.194 4.320 -0.004 0.000 0.201 239 K C 0.541 177.178 176.600 0.063 0.000 1.046 239 K CA 0.982 57.300 56.287 0.051 0.000 0.945 239 K CB 0.075 32.600 32.500 0.041 0.000 0.750 239 K HN 0.439 nan 8.250 nan 0.000 0.464 240 D N 1.596 122.031 120.400 0.058 0.000 2.084 240 D HA -0.192 4.446 4.640 -0.004 0.000 0.194 240 D C 1.505 177.863 176.300 0.096 0.000 0.990 240 D CA 1.367 55.406 54.000 0.065 0.000 0.826 240 D CB -0.155 40.675 40.800 0.050 0.000 0.971 240 D HN 0.414 nan 8.370 nan 0.000 0.453 241 E N 1.070 121.337 120.200 0.112 0.000 2.190 241 E HA 0.104 4.452 4.350 -0.004 0.000 0.191 241 E C 2.262 178.984 176.600 0.203 0.000 0.978 241 E CA 0.476 56.986 56.400 0.184 0.000 0.839 241 E CB -0.049 29.758 29.700 0.179 0.000 0.787 241 E HN 0.196 nan 8.360 nan 0.000 0.473 242 A N 2.189 125.091 122.820 0.136 0.000 1.948 242 A HA -0.273 4.045 4.320 -0.004 0.000 0.220 242 A C 1.964 179.644 177.584 0.160 0.000 1.177 242 A CA 1.708 53.828 52.037 0.137 0.000 0.636 242 A CB -0.346 18.713 19.000 0.098 0.000 0.815 242 A HN 0.061 nan 8.150 nan 0.000 0.449 243 K N -0.448 120.030 120.400 0.131 0.000 2.167 243 K HA -0.033 4.285 4.320 -0.004 0.000 0.203 243 K C 1.965 178.643 176.600 0.130 0.000 1.052 243 K CA 1.220 57.574 56.287 0.111 0.000 0.956 243 K CB -0.068 32.484 32.500 0.086 0.000 0.735 243 K HN 0.448 nan 8.250 nan 0.000 0.451 244 K N 0.180 120.693 120.400 0.188 0.000 2.057 244 K HA -0.111 4.207 4.320 -0.004 0.000 0.206 244 K C 1.933 178.707 176.600 0.289 0.000 1.050 244 K CA 1.112 57.555 56.287 0.261 0.000 0.935 244 K CB -0.177 32.526 32.500 0.339 0.000 0.715 244 K HN 0.038 nan 8.250 nan 0.000 0.439 245 F N 1.852 121.757 119.950 -0.074 0.000 2.102 245 F HA -0.193 4.332 4.527 -0.004 0.000 0.298 245 F C 1.903 177.599 175.800 -0.172 0.000 1.105 245 F CA 1.098 58.743 58.000 -0.592 0.000 1.239 245 F CB -0.403 38.133 39.000 -0.772 0.000 0.991 245 F HN -0.298 nan 8.300 nan 0.000 0.474 246 V N 0.523 120.350 119.914 -0.145 0.000 2.490 246 V HA -0.257 3.860 4.120 -0.004 0.000 0.250 246 V C 2.724 178.763 176.094 -0.092 0.000 1.061 246 V CA 1.604 63.803 62.300 -0.168 0.000 1.064 246 V CB -1.610 30.210 31.823 -0.006 0.000 0.670 246 V HN 0.479 nan 8.190 nan 0.000 0.461 247 A N -0.458 122.370 122.820 0.014 0.000 1.930 247 A HA -0.192 4.126 4.320 -0.004 0.000 0.217 247 A C 2.077 179.712 177.584 0.085 0.000 1.175 247 A CA 1.704 53.778 52.037 0.061 0.000 0.627 247 A CB -0.612 18.457 19.000 0.114 0.000 0.815 247 A HN 0.500 nan 8.150 nan 0.000 0.443 248 F N 1.003 120.920 119.950 -0.055 0.000 2.075 248 F HA -0.122 4.403 4.527 -0.004 0.000 0.297 248 F C 1.911 177.641 175.800 -0.116 0.000 1.113 248 F CA 1.607 59.593 58.000 -0.024 0.000 1.218 248 F CB -0.441 38.598 39.000 0.065 0.000 0.984 248 F HN 0.133 nan 8.300 nan 0.000 0.472 249 L N -0.130 120.876 121.223 -0.360 0.000 2.127 249 L HA -0.205 4.133 4.340 -0.004 0.000 0.211 249 L C 2.536 179.254 176.870 -0.253 0.000 1.089 249 L CA 1.307 55.897 54.840 -0.416 0.000 0.757 249 L CB -1.334 40.471 42.059 -0.423 0.000 0.899 249 L HN 0.298 nan 8.230 nan 0.000 0.434 250 A N -0.312 122.408 122.820 -0.167 0.000 2.095 250 A HA 0.272 4.590 4.320 -0.004 0.000 0.212 250 A C 1.296 178.831 177.584 -0.081 0.000 1.162 250 A CA 0.599 52.581 52.037 -0.092 0.000 0.753 250 A CB -0.326 18.645 19.000 -0.048 0.000 0.840 250 A HN 0.335 nan 8.150 nan 0.000 0.468 251 G N -0.163 108.579 108.800 -0.097 0.000 2.377 251 G HA2 0.415 4.372 3.960 -0.004 0.000 0.299 251 G HA3 0.415 4.372 3.960 -0.004 0.000 0.299 251 G C 0.701 175.546 174.900 -0.092 0.000 1.150 251 G CA 0.060 45.133 45.100 -0.046 0.000 0.847 251 G HN 0.463 nan 8.290 nan 0.000 0.501 252 K N 0.962 121.358 120.400 -0.007 0.000 2.209 252 K HA -0.337 3.981 4.320 -0.004 0.000 0.220 252 K C 1.456 178.022 176.600 -0.056 0.000 1.002 252 K CA 2.348 58.636 56.287 0.003 0.000 0.947 252 K CB -0.337 32.192 32.500 0.048 0.000 0.891 252 K HN 0.400 nan 8.250 nan 0.000 0.476 253 E N 0.128 120.301 120.200 -0.045 0.000 2.153 253 E HA -0.096 4.252 4.350 -0.004 0.000 0.194 253 E C 2.362 178.773 176.600 -0.316 0.000 0.988 253 E CA 1.532 57.923 56.400 -0.015 0.000 0.811 253 E CB -0.240 29.615 29.700 0.258 0.000 0.746 253 E HN 0.698 nan 8.360 nan 0.000 0.466 254 G N 0.389 108.632 108.800 -0.927 0.000 2.539 254 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.215 254 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.215 254 G C 1.498 176.089 174.900 -0.516 0.000 1.141 254 G CA -0.138 44.126 45.100 -1.395 0.000 0.806 254 G HN 0.067 nan 8.290 nan 0.000 0.533 255 Q N -0.074 119.531 119.800 -0.325 0.000 2.297 255 Q HA 0.032 4.370 4.340 -0.004 0.000 0.204 255 Q C 2.552 178.505 176.000 -0.080 0.000 0.962 255 Q CA 0.649 56.364 55.803 -0.147 0.000 0.879 255 Q CB 0.085 28.767 28.738 -0.093 0.000 0.947 255 Q HN 0.307 nan 8.270 nan 0.000 0.462 256 R N 0.638 121.087 120.500 -0.085 0.000 2.100 256 R HA 0.110 4.448 4.340 -0.004 0.000 0.220 256 R C 1.873 178.173 176.300 0.001 0.000 1.091 256 R CA 1.237 57.322 56.100 -0.025 0.000 0.986 256 R CB -0.590 29.704 30.300 -0.010 0.000 0.888 256 R HN 0.138 nan 8.270 nan 0.000 0.444 257 A N 0.645 123.461 122.820 -0.006 0.000 1.933 257 A HA -0.095 4.222 4.320 -0.004 0.000 0.218 257 A C 1.954 179.579 177.584 0.068 0.000 1.175 257 A CA 1.449 53.524 52.037 0.064 0.000 0.628 257 A CB -0.593 18.492 19.000 0.143 0.000 0.814 257 A HN 0.342 nan 8.150 nan 0.000 0.444 258 L N -0.810 120.437 121.223 0.040 0.000 2.044 258 L HA 0.004 4.342 4.340 -0.004 0.000 0.205 258 L C 2.258 179.183 176.870 0.092 0.000 1.075 258 L CA 2.649 57.533 54.840 0.073 0.000 0.747 258 L CB -0.987 41.108 42.059 0.060 0.000 0.903 258 L HN 0.282 nan 8.230 nan 0.000 0.435 259 T N -1.089 113.510 114.554 0.076 0.000 3.308 259 T HA 0.142 4.490 4.350 -0.004 0.000 0.255 259 T C 1.306 176.111 174.700 0.175 0.000 1.162 259 T CA 0.741 62.916 62.100 0.126 0.000 1.031 259 T CB -0.342 68.567 68.868 0.068 0.000 0.973 259 T HN 0.505 nan 8.240 nan 0.000 0.544 260 A N -0.149 122.747 122.820 0.126 0.000 2.197 260 A HA 0.378 4.696 4.320 -0.004 0.000 0.210 260 A C 2.013 179.665 177.584 0.113 0.000 1.180 260 A CA 0.685 52.751 52.037 0.049 0.000 0.846 260 A CB 0.237 19.251 19.000 0.022 0.000 0.884 260 A HN 0.598 nan 8.150 nan 0.000 0.487 261 V N -3.507 116.536 119.914 0.216 0.000 3.359 261 V HA 0.402 4.519 4.120 -0.004 0.000 0.245 261 V C 0.676 176.934 176.094 0.274 0.000 1.247 261 V CA 0.280 62.715 62.300 0.226 0.000 1.145 261 V CB -0.398 31.498 31.823 0.123 0.000 0.906 261 V HN 0.306 nan 8.190 nan 0.000 0.464 262 R N 0.780 121.395 120.500 0.191 0.000 2.637 262 R HA 0.749 5.087 4.340 -0.004 0.000 0.291 262 R C 0.007 176.141 176.300 -0.277 0.000 0.963 262 R CA 0.047 56.126 56.100 -0.034 0.000 0.901 262 R CB 1.926 32.198 30.300 -0.045 0.000 1.160 262 R HN 0.329 nan 8.270 nan 0.000 0.457 263 A N 3.990 126.391 122.820 -0.699 0.000 3.019 263 A HA 0.157 4.475 4.320 -0.004 0.000 0.262 263 A C -0.786 176.566 177.584 -0.386 0.000 1.509 263 A CA -0.309 51.138 52.037 -0.984 0.000 1.159 263 A CB -0.490 17.818 19.000 -1.153 0.000 1.042 263 A HN 0.710 nan 8.150 nan 0.000 0.641 264 E N -0.804 119.259 120.200 -0.228 0.000 2.235 264 E HA 0.570 4.917 4.350 -0.004 0.000 0.265 264 E C -1.121 175.438 176.600 -0.069 0.000 0.940 264 E CA -1.024 55.345 56.400 -0.051 0.000 0.819 264 E CB 0.132 29.823 29.700 -0.015 0.000 1.206 264 E HN 0.244 nan 8.360 nan 0.000 0.409 265 Y N 0.660 120.950 120.300 -0.016 0.000 2.511 265 Y HA 0.247 4.795 4.550 -0.004 0.000 0.332 265 Y C -1.856 174.049 175.900 0.008 0.000 1.177 265 Y CA -1.791 56.307 58.100 -0.004 0.000 1.422 265 Y CB 0.121 38.578 38.460 -0.004 0.000 1.271 265 Y HN 0.369 nan 8.280 nan 0.000 0.550 266 P HA 0.193 nan 4.420 nan 0.000 0.284 266 P C 0.097 177.454 177.300 0.095 0.000 1.253 266 P CA -0.201 62.945 63.100 0.076 0.000 0.800 266 P CB 0.927 32.649 31.700 0.037 0.000 0.961 267 L N 1.367 122.632 121.223 0.070 0.000 2.513 267 L HA 0.140 4.477 4.340 -0.004 0.000 0.222 267 L C 0.988 177.858 176.870 -0.000 0.000 1.096 267 L CA 0.362 55.238 54.840 0.061 0.000 0.857 267 L CB -0.282 41.821 42.059 0.073 0.000 1.026 267 L HN 0.454 nan 8.230 nan 0.000 0.469 268 N N 2.227 120.915 118.700 -0.020 0.000 2.401 268 N HA 0.082 4.820 4.740 -0.004 0.000 0.255 268 N C -1.528 173.919 175.510 -0.104 0.000 1.110 268 N CA -1.353 51.654 53.050 -0.072 0.000 0.949 268 N CB 1.255 39.717 38.487 -0.042 0.000 1.110 268 N HN -0.088 nan 8.380 nan 0.000 0.490 269 P HA -0.158 nan 4.420 nan 0.000 0.229 269 P C 0.026 177.230 177.300 -0.161 0.000 1.150 269 P CA 1.182 64.161 63.100 -0.202 0.000 0.765 269 P CB 0.137 31.685 31.700 -0.254 0.000 0.783 270 H N -1.246 117.826 119.070 0.003 0.000 2.553 270 H HA 0.193 4.747 4.556 -0.004 0.000 0.265 270 H C 0.596 175.923 175.328 -0.002 0.000 0.964 270 H CA -0.073 55.975 56.048 -0.000 0.000 1.156 270 H CB 0.194 29.954 29.762 -0.002 0.000 1.411 270 H HN 0.020 nan 8.280 nan 0.000 0.558 271 V N 2.155 122.119 119.914 0.083 0.000 2.427 271 V HA 0.205 4.323 4.120 -0.004 0.000 0.286 271 V C 0.279 176.391 176.094 0.030 0.000 1.034 271 V CA -0.719 61.609 62.300 0.046 0.000 0.893 271 V CB 2.247 34.083 31.823 0.021 0.000 0.982 271 V HN -0.134 nan 8.190 nan 0.000 0.452 272 V N 3.649 123.575 119.914 0.021 0.000 2.398 272 V HA 0.387 4.505 4.120 -0.004 0.000 0.286 272 V C 0.481 176.574 176.094 -0.003 0.000 1.026 272 V CA -0.308 61.997 62.300 0.009 0.000 0.868 272 V CB 1.710 33.537 31.823 0.008 0.000 0.982 272 V HN 0.923 nan 8.190 nan 0.000 0.443 273 S N 2.878 118.572 115.700 -0.010 0.000 2.585 273 S HA 0.091 4.558 4.470 -0.004 0.000 0.273 273 S C 1.534 176.116 174.600 -0.031 0.000 1.339 273 S CA 0.281 58.480 58.200 -0.002 0.000 1.028 273 S CB 1.118 64.308 63.200 -0.016 0.000 0.906 273 S HN 1.076 nan 8.310 nan 0.000 0.528 274 T N 2.013 116.519 114.554 -0.080 0.000 3.085 274 T HA 0.192 4.540 4.350 -0.004 0.000 0.263 274 T C 0.340 174.804 174.700 -0.393 0.000 1.127 274 T CA 0.315 62.264 62.100 -0.251 0.000 1.103 274 T CB -0.454 68.197 68.868 -0.362 0.000 0.921 274 T HN 0.409 nan 8.240 nan 0.000 0.510 275 F N 1.590 121.484 119.950 -0.093 0.000 2.408 275 F HA 0.500 5.025 4.527 -0.004 0.000 0.325 275 F C 0.564 176.297 175.800 -0.113 0.000 1.082 275 F CA -1.659 56.274 58.000 -0.112 0.000 1.032 275 F CB 0.588 39.420 39.000 -0.281 0.000 1.259 275 F HN -0.171 nan 8.300 nan 0.000 0.503 276 N N 2.125 120.934 118.700 0.182 0.000 3.050 276 N HA 0.261 4.999 4.740 -0.004 0.000 0.289 276 N C -1.369 174.187 175.510 0.077 0.000 1.209 276 N CA 0.117 53.257 53.050 0.151 0.000 1.154 276 N CB -0.341 38.297 38.487 0.251 0.000 1.444 276 N HN 0.310 nan 8.380 nan 0.000 0.529 277 L N 0.688 121.868 121.223 -0.073 0.000 2.329 277 L HA 0.441 4.779 4.340 -0.004 0.000 0.279 277 L C 0.677 177.509 176.870 -0.063 0.000 1.014 277 L CA -1.057 53.672 54.840 -0.185 0.000 0.814 277 L CB 1.521 43.232 42.059 -0.580 0.000 1.257 277 L HN 0.355 nan 8.230 nan 0.000 0.424 278 E N 2.222 122.425 120.200 0.006 0.000 2.312 278 E HA 0.434 4.782 4.350 -0.004 0.000 0.259 278 E C -2.548 174.109 176.600 0.096 0.000 1.122 278 E CA -2.129 54.283 56.400 0.019 0.000 0.922 278 E CB -0.135 29.544 29.700 -0.035 0.000 1.109 278 E HN 0.273 nan 8.360 nan 0.000 0.442 279 P HA -0.044 nan 4.420 nan 0.000 0.268 279 P C 0.665 178.017 177.300 0.086 0.000 1.205 279 P CA 0.041 63.187 63.100 0.076 0.000 0.771 279 P CB 0.344 32.061 31.700 0.028 0.000 0.858 280 I N 1.054 121.693 120.570 0.115 0.000 2.185 280 I HA -0.314 3.854 4.170 -0.004 0.000 0.246 280 I C 1.860 177.947 176.117 -0.050 0.000 1.088 280 I CA 1.975 63.273 61.300 -0.004 0.000 1.347 280 I CB -1.439 36.579 38.000 0.029 0.000 1.041 280 I HN 0.227 nan 8.210 nan 0.000 0.415 281 A N 1.696 124.508 122.820 -0.013 0.000 2.032 281 A HA -0.185 4.132 4.320 -0.004 0.000 0.221 281 A C 2.197 179.753 177.584 -0.047 0.000 1.165 281 A CA 1.743 53.766 52.037 -0.024 0.000 0.645 281 A CB -0.484 18.507 19.000 -0.015 0.000 0.807 281 A HN 0.436 nan 8.150 nan 0.000 0.453 282 K N 0.010 120.377 120.400 -0.056 0.000 2.365 282 K HA 0.112 4.430 4.320 -0.004 0.000 0.199 282 K C 1.538 178.067 176.600 -0.119 0.000 1.045 282 K CA 0.546 56.786 56.287 -0.079 0.000 0.962 282 K CB -0.537 31.921 32.500 -0.070 0.000 0.759 282 K HN 0.575 nan 8.250 nan 0.000 0.469 283 L N 0.783 121.921 121.223 -0.142 0.000 2.291 283 L HA -0.016 4.322 4.340 -0.004 0.000 0.214 283 L C -0.070 176.744 176.870 -0.093 0.000 1.120 283 L CA 0.363 55.113 54.840 -0.150 0.000 0.799 283 L CB -0.660 41.263 42.059 -0.227 0.000 0.925 283 L HN 0.283 nan 8.230 nan 0.000 0.446 284 E N -0.084 120.066 120.200 -0.084 0.000 2.230 284 E HA -0.195 4.153 4.350 -0.004 0.000 0.206 284 E C 0.239 176.818 176.600 -0.034 0.000 1.309 284 E CA 0.086 56.451 56.400 -0.059 0.000 0.697 284 E CB -1.054 28.592 29.700 -0.090 0.000 1.146 284 E HN 0.501 nan 8.360 nan 0.000 0.363 285 A N 1.898 124.699 122.820 -0.032 0.000 2.445 285 A HA 0.404 4.722 4.320 -0.004 0.000 0.242 285 A C -1.785 175.803 177.584 0.007 0.000 1.075 285 A CA -0.904 51.121 52.037 -0.020 0.000 0.777 285 A CB 0.254 19.237 19.000 -0.028 0.000 1.013 285 A HN 0.103 nan 8.150 nan 0.000 0.493 286 P HA 0.137 nan 4.420 nan 0.000 0.287 286 P C -0.828 176.489 177.300 0.029 0.000 1.281 286 P CA -0.414 62.690 63.100 0.007 0.000 0.781 286 P CB 0.988 32.680 31.700 -0.013 0.000 0.903 287 Q N 2.464 122.283 119.800 0.032 0.000 2.289 287 Q HA 0.253 4.591 4.340 -0.004 0.000 0.273 287 Q C -0.266 175.755 176.000 0.035 0.000 1.029 287 Q CA 0.132 55.962 55.803 0.046 0.000 0.896 287 Q CB 0.505 29.259 28.738 0.027 0.000 1.182 287 Q HN 0.388 nan 8.270 nan 0.000 0.385 288 V N 0.299 120.246 119.914 0.054 0.000 2.925 288 V HA 0.734 4.852 4.120 -0.004 0.000 0.311 288 V C -0.055 176.069 176.094 0.050 0.000 1.104 288 V CA -1.022 61.301 62.300 0.038 0.000 0.954 288 V CB 1.695 33.534 31.823 0.028 0.000 1.022 288 V HN 0.772 nan 8.190 nan 0.000 0.427 289 S N 2.350 118.072 115.700 0.037 0.000 2.600 289 S HA 0.737 5.205 4.470 -0.004 0.000 0.265 289 S C 0.599 175.226 174.600 0.045 0.000 1.325 289 S CA -0.042 58.183 58.200 0.042 0.000 1.002 289 S CB 0.995 64.215 63.200 0.033 0.000 0.921 289 S HN 2.177 nan 8.310 nan 0.000 0.554 290 A N 1.558 124.407 122.820 0.048 0.000 2.520 290 A HA 0.406 4.724 4.320 -0.004 0.000 0.235 290 A C 0.704 178.301 177.584 0.021 0.000 1.065 290 A CA -0.171 51.883 52.037 0.029 0.000 0.764 290 A CB -0.648 18.362 19.000 0.017 0.000 1.002 290 A HN 0.816 nan 8.150 nan 0.000 0.502 291 T N 2.213 116.775 114.554 0.012 0.000 2.851 291 T HA 0.455 4.803 4.350 -0.004 0.000 0.298 291 T C 0.879 175.588 174.700 0.014 0.000 0.977 291 T CA 0.570 62.678 62.100 0.013 0.000 1.126 291 T CB 0.393 69.266 68.868 0.009 0.000 0.916 291 T HN 0.963 nan 8.240 nan 0.000 0.529 292 T N -0.307 114.261 114.554 0.022 0.000 2.936 292 T HA 0.401 4.749 4.350 -0.004 0.000 0.282 292 T C 1.491 176.207 174.700 0.028 0.000 1.003 292 T CA -0.901 61.214 62.100 0.024 0.000 1.005 292 T CB 0.918 69.801 68.868 0.026 0.000 1.097 292 T HN 0.152 nan 8.240 nan 0.000 0.532 293 V N 1.234 121.165 119.914 0.027 0.000 2.427 293 V HA -0.110 4.008 4.120 -0.004 0.000 0.248 293 V C 2.933 179.050 176.094 0.038 0.000 1.051 293 V CA 2.121 64.439 62.300 0.030 0.000 1.048 293 V CB -0.937 30.903 31.823 0.027 0.000 0.666 293 V HN 1.008 nan 8.190 nan 0.000 0.456 294 S N -0.563 115.160 115.700 0.038 0.000 2.402 294 S HA -0.180 4.287 4.470 -0.004 0.000 0.229 294 S C 1.904 176.550 174.600 0.077 0.000 1.021 294 S CA 1.254 59.483 58.200 0.047 0.000 0.974 294 S CB -0.177 63.041 63.200 0.030 0.000 0.800 294 S HN 0.676 nan 8.310 nan 0.000 0.484 295 E N 1.073 121.315 120.200 0.070 0.000 2.110 295 E HA -0.125 4.223 4.350 -0.004 0.000 0.193 295 E C 2.038 178.687 176.600 0.083 0.000 0.988 295 E CA 0.949 57.407 56.400 0.098 0.000 0.804 295 E CB -0.008 29.730 29.700 0.063 0.000 0.745 295 E HN 0.426 nan 8.360 nan 0.000 0.458 296 K N 0.450 120.882 120.400 0.053 0.000 2.057 296 K HA -0.168 4.150 4.320 -0.004 0.000 0.206 296 K C 2.160 178.785 176.600 0.042 0.000 1.050 296 K CA 1.204 57.513 56.287 0.036 0.000 0.935 296 K CB -0.002 32.517 32.500 0.033 0.000 0.715 296 K HN -0.065 nan 8.250 nan 0.000 0.439 297 E N 0.798 121.034 120.200 0.060 0.000 2.072 297 E HA -0.216 4.132 4.350 -0.004 0.000 0.191 297 E C 1.897 178.552 176.600 0.092 0.000 0.985 297 E CA 1.481 57.919 56.400 0.064 0.000 0.801 297 E CB -0.188 29.549 29.700 0.062 0.000 0.750 297 E HN 0.338 nan 8.360 nan 0.000 0.452 298 H N -0.050 119.028 119.070 0.013 0.000 2.321 298 H HA 0.069 4.623 4.556 -0.004 0.000 0.300 298 H C 1.730 177.066 175.328 0.013 0.000 1.087 298 H CA 2.334 58.389 56.048 0.011 0.000 1.319 298 H CB -0.595 29.171 29.762 0.006 0.000 1.379 298 H HN 0.177 nan 8.280 nan 0.000 0.501 299 A N -0.492 122.225 122.820 -0.172 0.000 1.908 299 A HA -0.184 4.134 4.320 -0.004 0.000 0.218 299 A C 2.538 180.056 177.584 -0.111 0.000 1.181 299 A CA 2.206 54.116 52.037 -0.213 0.000 0.627 299 A CB -1.113 17.825 19.000 -0.104 0.000 0.818 299 A HN 0.583 nan 8.150 nan 0.000 0.445 300 T N -0.388 114.145 114.554 -0.035 0.000 2.821 300 T HA -0.103 4.245 4.350 -0.004 0.000 0.267 300 T C 2.080 176.781 174.700 0.002 0.000 1.046 300 T CA 1.196 63.298 62.100 0.004 0.000 1.139 300 T CB -0.206 68.677 68.868 0.025 0.000 0.871 300 T HN 0.352 nan 8.240 nan 0.000 0.454 301 R N 0.969 121.468 120.500 -0.002 0.000 2.081 301 R HA 0.095 4.433 4.340 -0.004 0.000 0.235 301 R C 2.430 178.726 176.300 -0.007 0.000 1.131 301 R CA 0.882 56.992 56.100 0.016 0.000 0.960 301 R CB -1.052 29.285 30.300 0.061 0.000 0.856 301 R HN 0.413 nan 8.270 nan 0.000 0.436 302 L N 0.622 121.804 121.223 -0.068 0.000 2.131 302 L HA -0.147 4.191 4.340 -0.004 0.000 0.210 302 L C 2.466 179.327 176.870 -0.014 0.000 1.092 302 L CA 0.854 55.656 54.840 -0.063 0.000 0.759 302 L CB -0.423 41.547 42.059 -0.148 0.000 0.903 302 L HN 0.133 nan 8.230 nan 0.000 0.435 303 L N -0.435 120.789 121.223 0.001 0.000 2.017 303 L HA -0.224 4.114 4.340 -0.004 0.000 0.208 303 L C 2.555 179.446 176.870 0.034 0.000 1.073 303 L CA 1.493 56.360 54.840 0.045 0.000 0.745 303 L CB -0.462 41.641 42.059 0.072 0.000 0.894 303 L HN 0.304 nan 8.230 nan 0.000 0.432 304 E N -0.425 119.790 120.200 0.024 0.000 2.110 304 E HA -0.252 4.096 4.350 -0.004 0.000 0.193 304 E C 2.188 178.796 176.600 0.014 0.000 0.988 304 E CA 0.913 57.324 56.400 0.019 0.000 0.804 304 E CB -0.096 29.616 29.700 0.019 0.000 0.745 304 E HN 0.554 nan 8.360 nan 0.000 0.458 305 Q N 0.038 119.846 119.800 0.013 0.000 2.167 305 Q HA -0.066 4.272 4.340 -0.004 0.000 0.202 305 Q C 1.897 177.900 176.000 0.006 0.000 0.970 305 Q CA 1.137 56.947 55.803 0.012 0.000 0.855 305 Q CB 0.008 28.756 28.738 0.016 0.000 0.911 305 Q HN 0.202 nan 8.270 nan 0.000 0.438 306 A N -0.209 122.614 122.820 0.006 0.000 2.251 306 A HA 0.288 4.606 4.320 -0.004 0.000 0.209 306 A C 1.422 179.001 177.584 -0.009 0.000 1.187 306 A CA 0.688 52.722 52.037 -0.006 0.000 0.823 306 A CB -0.225 18.770 19.000 -0.007 0.000 0.846 306 A HN 0.434 nan 8.150 nan 0.000 0.486 307 G N -1.054 107.746 108.800 0.000 0.000 2.153 307 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.252 307 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.252 307 G C 0.667 175.570 174.900 0.006 0.000 0.994 307 G CA 0.711 45.809 45.100 -0.002 0.000 0.698 307 G HN 0.438 nan 8.290 nan 0.000 0.521 308 M N -1.256 118.359 119.600 0.025 0.000 2.561 308 M HA 0.265 4.743 4.480 -0.004 0.000 0.238 308 M C 1.163 177.485 176.300 0.037 0.000 1.131 308 M CA 0.860 56.188 55.300 0.048 0.000 1.046 308 M CB 0.326 32.987 32.600 0.102 0.000 1.532 308 M HN 0.196 nan 8.290 nan 0.000 0.497 309 K N 0.000 120.416 120.400 0.027 0.000 2.780 309 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 309 K CA 0.000 56.299 56.287 0.020 0.000 0.838 309 K CB 0.000 32.520 32.500 0.033 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543