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_B 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 0.000 176.312 176.300 0.020 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 I N -2.238 118.332 120.570 -0.000 0.000 2.607 2 I HA 0.533 4.703 4.170 0.000 0.000 0.290 2 I C -0.657 175.427 176.117 -0.055 0.000 1.129 2 I CA -0.707 60.579 61.300 -0.024 0.000 1.042 2 I CB 2.300 40.272 38.000 -0.046 0.000 1.242 2 I HN 0.022 nan 8.210 nan 0.000 0.421 3 T N 5.186 119.742 114.554 0.004 0.000 2.749 3 T HA 0.448 4.798 4.350 0.000 0.000 0.295 3 T C 0.053 174.806 174.700 0.089 0.000 0.936 3 T CA -0.362 61.767 62.100 0.048 0.000 1.060 3 T CB 1.386 70.332 68.868 0.130 0.000 0.904 3 T HN 0.393 nan 8.240 nan 0.000 0.500 4 V N 4.341 124.282 119.914 0.046 0.000 2.398 4 V HA 0.279 4.399 4.120 0.000 0.000 0.286 4 V C -0.734 175.536 176.094 0.293 0.000 1.026 4 V CA -1.004 61.366 62.300 0.117 0.000 0.868 4 V CB 0.798 32.558 31.823 -0.104 0.000 0.982 4 V HN 0.725 nan 8.190 nan 0.000 0.443 5 Y N 3.632 124.039 120.300 0.178 0.000 2.504 5 Y HA 0.276 4.826 4.550 0.000 0.000 0.351 5 Y C 0.644 176.676 175.900 0.220 0.000 0.988 5 Y CA -0.639 57.605 58.100 0.239 0.000 1.239 5 Y CB 0.473 39.153 38.460 0.367 0.000 1.128 5 Y HN 0.704 nan 8.280 nan 0.000 0.525 6 N N 1.800 120.619 118.700 0.199 0.000 2.457 6 N HA 0.287 5.027 4.740 0.000 0.000 0.250 6 N C 0.818 176.337 175.510 0.015 0.000 0.982 6 N CA -0.009 53.110 53.050 0.115 0.000 0.941 6 N CB 1.004 39.572 38.487 0.135 0.000 1.120 6 N HN 0.747 nan 8.380 nan 0.000 0.505 7 G N 1.821 110.544 108.800 -0.128 0.000 2.887 7 G HA2 -0.079 3.881 3.960 0.000 0.000 0.211 7 G HA3 -0.079 3.881 3.960 0.000 0.000 0.211 7 G C 0.625 175.420 174.900 -0.176 0.000 1.152 7 G CA 0.072 45.096 45.100 -0.127 0.000 0.769 7 G HN 0.568 nan 8.290 nan 0.000 0.541 8 Q N 0.485 120.111 119.800 -0.290 0.000 2.584 8 Q HA 0.106 4.446 4.340 0.000 0.000 0.218 8 Q C 0.301 176.272 176.000 -0.049 0.000 1.079 8 Q CA -0.545 55.082 55.803 -0.293 0.000 1.008 8 Q CB -0.005 28.369 28.738 -0.607 0.000 1.267 8 Q HN 0.513 nan 8.270 nan 0.000 0.586 9 H N 2.002 120.993 119.070 -0.132 0.000 3.034 9 H HA -0.068 4.488 4.556 -0.000 0.000 0.324 9 H C 0.875 176.195 175.328 -0.014 0.000 1.015 9 H CA 0.148 56.148 56.048 -0.078 0.000 1.429 9 H CB 0.824 30.523 29.762 -0.106 0.000 1.429 9 H HN 0.693 nan 8.280 nan 0.000 0.585 10 K N 3.227 123.635 120.400 0.013 0.000 2.059 10 K HA -0.205 4.115 4.320 0.000 0.000 0.212 10 K C 1.501 177.938 176.600 -0.270 0.000 1.050 10 K CA 1.935 58.161 56.287 -0.102 0.000 0.927 10 K CB 0.190 32.682 32.500 -0.014 0.000 0.714 10 K HN 0.702 nan 8.250 nan 0.000 0.447 11 E N 0.072 119.863 120.200 -0.682 0.000 2.028 11 E HA -0.134 4.216 4.350 0.000 0.000 0.191 11 E C 1.971 178.419 176.600 -0.254 0.000 0.988 11 E CA 1.232 57.366 56.400 -0.444 0.000 0.799 11 E CB -0.581 28.847 29.700 -0.453 0.000 0.755 11 E HN 0.357 nan 8.360 nan 0.000 0.447 12 A N 1.360 124.008 122.820 -0.285 0.000 2.070 12 A HA -0.017 4.303 4.320 0.000 0.000 0.220 12 A C 2.272 179.899 177.584 0.073 0.000 1.159 12 A CA 1.835 53.858 52.037 -0.023 0.000 0.656 12 A CB -0.432 18.602 19.000 0.055 0.000 0.800 12 A HN 0.245 nan 8.150 nan 0.000 0.453 13 A N -2.062 120.803 122.820 0.075 0.000 2.132 13 A HA 0.048 4.369 4.320 0.000 0.000 0.213 13 A C 2.030 179.692 177.584 0.129 0.000 1.154 13 A CA 0.962 53.119 52.037 0.201 0.000 0.753 13 A CB -0.130 19.017 19.000 0.246 0.000 0.826 13 A HN 0.420 nan 8.150 nan 0.000 0.469 14 Q N -1.052 118.781 119.800 0.054 0.000 2.339 14 Q HA 0.181 4.521 4.340 0.000 0.000 0.205 14 Q C 2.172 178.215 176.000 0.071 0.000 0.925 14 Q CA 1.035 56.867 55.803 0.048 0.000 0.898 14 Q CB 0.011 28.753 28.738 0.006 0.000 1.013 14 Q HN 0.598 nan 8.270 nan 0.000 0.504 15 A N 0.062 122.921 122.820 0.065 0.000 2.014 15 A HA -0.046 4.274 4.320 0.000 0.000 0.218 15 A C 2.034 179.701 177.584 0.138 0.000 1.163 15 A CA 1.061 53.148 52.037 0.083 0.000 0.652 15 A CB -0.290 18.747 19.000 0.062 0.000 0.808 15 A HN 0.199 nan 8.150 nan 0.000 0.449 16 V N -0.877 119.135 119.914 0.164 0.000 2.951 16 V HA 0.112 4.232 4.120 0.000 0.000 0.255 16 V C 2.429 178.757 176.094 0.390 0.000 1.088 16 V CA 1.661 64.108 62.300 0.244 0.000 1.109 16 V CB -0.123 31.777 31.823 0.129 0.000 0.724 16 V HN 0.527 nan 8.190 nan 0.000 0.471 17 A N -0.699 122.296 122.820 0.291 0.000 1.930 17 A HA -0.099 4.221 4.320 0.000 0.000 0.215 17 A C 1.932 179.661 177.584 0.241 0.000 1.176 17 A CA 1.453 53.657 52.037 0.279 0.000 0.632 17 A CB -0.470 18.602 19.000 0.120 0.000 0.819 17 A HN 0.559 nan 8.150 nan 0.000 0.445 18 D N 0.317 120.819 120.400 0.170 0.000 2.178 18 D HA -0.032 4.608 4.640 0.000 0.000 0.202 18 D C 2.064 178.438 176.300 0.125 0.000 0.974 18 D CA 1.356 55.425 54.000 0.116 0.000 0.841 18 D CB -0.183 40.667 40.800 0.083 0.000 0.953 18 D HN 0.427 nan 8.370 nan 0.000 0.478 19 A N -0.017 122.925 122.820 0.202 0.000 2.119 19 A HA -0.080 4.240 4.320 0.000 0.000 0.217 19 A C 1.832 179.504 177.584 0.147 0.000 1.153 19 A CA 0.388 52.568 52.037 0.238 0.000 0.692 19 A CB -0.480 18.749 19.000 0.382 0.000 0.799 19 A HN 0.170 nan 8.150 nan 0.000 0.458 20 F N 0.930 120.785 119.950 -0.158 0.000 2.074 20 F HA -0.046 4.481 4.527 -0.000 0.000 0.290 20 F C 2.423 178.051 175.800 -0.287 0.000 1.118 20 F CA 2.208 59.865 58.000 -0.570 0.000 1.199 20 F CB -0.781 38.026 39.000 -0.321 0.000 1.012 20 F HN 0.153 nan 8.300 nan 0.000 0.472 21 T N 0.982 115.442 114.554 -0.157 0.000 2.803 21 T HA -0.200 4.150 4.350 0.000 0.000 0.269 21 T C 2.165 176.747 174.700 -0.197 0.000 1.052 21 T CA 1.474 63.438 62.100 -0.227 0.000 1.136 21 T CB -0.343 68.495 68.868 -0.051 0.000 0.864 21 T HN 0.200 nan 8.240 nan 0.000 0.467 22 R N 0.571 121.002 120.500 -0.116 0.000 2.073 22 R HA 0.012 4.352 4.340 0.000 0.000 0.234 22 R C 2.377 178.612 176.300 -0.109 0.000 1.134 22 R CA 1.401 57.455 56.100 -0.076 0.000 0.952 22 R CB -0.268 30.024 30.300 -0.014 0.000 0.850 22 R HN 0.369 nan 8.270 nan 0.000 0.433 23 A N -0.785 121.942 122.820 -0.155 0.000 2.251 23 A HA -0.002 4.318 4.320 0.000 0.000 0.209 23 A C 1.349 178.796 177.584 -0.228 0.000 1.187 23 A CA 1.198 53.147 52.037 -0.146 0.000 0.823 23 A CB 0.142 19.094 19.000 -0.080 0.000 0.846 23 A HN 0.548 nan 8.150 nan 0.000 0.486 24 T N -7.213 107.129 114.554 -0.353 0.000 3.028 24 T HA 0.404 4.754 4.350 0.000 0.000 0.262 24 T C 1.471 175.993 174.700 -0.296 0.000 0.916 24 T CA 1.001 62.877 62.100 -0.374 0.000 0.873 24 T CB 0.054 68.540 68.868 -0.637 0.000 1.232 24 T HN 1.570 nan 8.240 nan 0.000 0.529 25 G N 2.140 110.776 108.800 -0.274 0.000 2.184 25 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 25 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 25 G C 0.101 174.893 174.900 -0.179 0.000 0.975 25 G CA 0.212 45.205 45.100 -0.178 0.000 0.642 25 G HN 0.711 nan 8.290 nan 0.000 0.536 26 I N 1.801 122.195 120.570 -0.294 0.000 2.505 26 I HA 0.151 4.321 4.170 0.000 0.000 0.287 26 I C 0.957 177.033 176.117 -0.068 0.000 1.104 26 I CA -0.343 60.840 61.300 -0.195 0.000 1.387 26 I CB 0.560 38.390 38.000 -0.283 0.000 1.404 26 I HN -0.083 nan 8.210 nan 0.000 0.528 27 K N 5.109 125.504 120.400 -0.008 0.000 2.230 27 K HA 0.408 4.728 4.320 0.000 0.000 0.253 27 K C -0.555 176.071 176.600 0.044 0.000 1.008 27 K CA -0.272 56.024 56.287 0.016 0.000 0.910 27 K CB 1.402 33.901 32.500 -0.002 0.000 0.994 27 K HN 0.298 nan 8.250 nan 0.000 0.495 28 V N 2.333 122.249 119.914 0.003 0.000 2.559 28 V HA 0.161 4.281 4.120 0.000 0.000 0.289 28 V C -0.332 175.719 176.094 -0.072 0.000 1.036 28 V CA -0.910 61.339 62.300 -0.085 0.000 0.887 28 V CB 1.753 33.463 31.823 -0.189 0.000 1.022 28 V HN 0.619 nan 8.190 nan 0.000 0.442 29 K N 4.245 124.608 120.400 -0.062 0.000 2.172 29 K HA 0.700 5.020 4.320 0.000 0.000 0.276 29 K C -1.389 175.186 176.600 -0.042 0.000 1.013 29 K CA -0.627 55.638 56.287 -0.036 0.000 0.913 29 K CB 1.108 33.599 32.500 -0.014 0.000 1.055 29 K HN 0.439 nan 8.250 nan 0.000 0.461 30 L N 3.951 125.152 121.223 -0.036 0.000 2.313 30 L HA 0.292 4.632 4.340 0.000 0.000 0.283 30 L C 0.006 176.834 176.870 -0.069 0.000 1.013 30 L CA -0.299 54.521 54.840 -0.033 0.000 0.816 30 L CB 1.377 43.428 42.059 -0.013 0.000 1.236 30 L HN 0.594 nan 8.230 nan 0.000 0.419 31 N N 2.168 120.789 118.700 -0.132 0.000 2.936 31 N HA 0.155 4.895 4.740 0.000 0.000 0.243 31 N C -0.930 174.442 175.510 -0.230 0.000 1.149 31 N CA -0.142 52.738 53.050 -0.283 0.000 0.914 31 N CB 0.834 38.917 38.487 -0.673 0.000 1.179 31 N HN 0.649 nan 8.380 nan 0.000 0.502 32 S N 1.041 116.680 115.700 -0.101 0.000 2.537 32 S HA 0.879 5.349 4.470 0.000 0.000 0.275 32 S C 0.119 174.700 174.600 -0.031 0.000 1.272 32 S CA -0.607 57.570 58.200 -0.037 0.000 1.050 32 S CB 2.073 65.271 63.200 -0.003 0.000 0.961 32 S HN 0.631 nan 8.310 nan 0.000 0.496 33 A N 2.348 125.171 122.820 0.005 0.000 2.573 33 A HA 0.640 4.960 4.320 0.000 0.000 0.310 33 A C -1.325 176.287 177.584 0.048 0.000 1.142 33 A CA -1.137 50.913 52.037 0.022 0.000 0.620 33 A CB 0.451 19.462 19.000 0.019 0.000 1.382 33 A HN 0.730 nan 8.150 nan 0.000 0.545 34 K N 0.406 120.839 120.400 0.056 0.000 2.350 34 K HA 0.331 4.651 4.320 0.000 0.000 0.279 34 K C 1.425 178.093 176.600 0.113 0.000 1.027 34 K CA 0.502 56.825 56.287 0.060 0.000 0.969 34 K CB 0.764 33.295 32.500 0.052 0.000 0.954 34 K HN 0.850 nan 8.250 nan 0.000 0.474 35 G N 3.278 112.139 108.800 0.101 0.000 2.517 35 G HA2 -0.296 3.664 3.960 0.000 0.000 0.222 35 G HA3 -0.296 3.664 3.960 0.000 0.000 0.222 35 G C 0.819 175.891 174.900 0.287 0.000 1.109 35 G CA 0.978 46.209 45.100 0.219 0.000 0.746 35 G HN 0.690 nan 8.290 nan 0.000 0.576 36 D N 0.370 120.857 120.400 0.146 0.000 2.075 36 D HA -0.092 4.548 4.640 0.000 0.000 0.196 36 D C 2.603 178.958 176.300 0.092 0.000 0.985 36 D CA 1.042 55.102 54.000 0.100 0.000 0.834 36 D CB -0.339 40.499 40.800 0.063 0.000 0.987 36 D HN 0.373 nan 8.370 nan 0.000 0.452 37 Q N 0.290 120.144 119.800 0.091 0.000 2.197 37 Q HA -0.126 4.214 4.340 0.000 0.000 0.207 37 Q C 2.476 178.542 176.000 0.110 0.000 0.984 37 Q CA 0.878 56.729 55.803 0.080 0.000 0.869 37 Q CB -0.088 28.690 28.738 0.066 0.000 0.906 37 Q HN 0.322 nan 8.270 nan 0.000 0.426 38 L N -0.491 120.842 121.223 0.183 0.000 2.131 38 L HA -0.068 4.272 4.340 0.000 0.000 0.206 38 L C 2.479 179.372 176.870 0.039 0.000 1.087 38 L CA 0.669 55.676 54.840 0.278 0.000 0.767 38 L CB -0.557 41.848 42.059 0.577 0.000 0.917 38 L HN 0.174 nan 8.230 nan 0.000 0.441 39 A N 0.741 123.511 122.820 -0.083 0.000 1.845 39 A HA -0.140 4.180 4.320 0.000 0.000 0.215 39 A C 2.419 179.917 177.584 -0.143 0.000 1.195 39 A CA 1.861 53.731 52.037 -0.278 0.000 0.616 39 A CB -1.452 17.454 19.000 -0.156 0.000 0.832 39 A HN 0.407 nan 8.150 nan 0.000 0.443 40 G N -1.195 107.576 108.800 -0.048 0.000 2.442 40 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 40 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 40 G C 1.616 176.506 174.900 -0.017 0.000 1.141 40 G CA 1.052 46.137 45.100 -0.026 0.000 0.763 40 G HN 0.629 nan 8.290 nan 0.000 0.554 41 Q N -0.491 119.319 119.800 0.017 0.000 2.124 41 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 41 Q C 2.578 178.580 176.000 0.005 0.000 0.977 41 Q CA 0.834 56.673 55.803 0.060 0.000 0.850 41 Q CB -0.123 28.722 28.738 0.178 0.000 0.901 41 Q HN 0.576 nan 8.270 nan 0.000 0.429 42 I N 0.085 120.597 120.570 -0.097 0.000 2.500 42 I HA -0.213 3.957 4.170 0.000 0.000 0.252 42 I C 1.969 177.999 176.117 -0.146 0.000 1.142 42 I CA 0.817 61.992 61.300 -0.208 0.000 1.451 42 I CB -0.062 37.706 38.000 -0.387 0.000 1.093 42 I HN 0.084 nan 8.210 nan 0.000 0.430 43 K N 1.287 121.620 120.400 -0.113 0.000 2.001 43 K HA -0.195 4.126 4.320 0.000 0.000 0.208 43 K C 2.006 178.575 176.600 -0.051 0.000 1.048 43 K CA 1.833 58.073 56.287 -0.078 0.000 0.932 43 K CB -0.226 32.237 32.500 -0.062 0.000 0.715 43 K HN 0.428 nan 8.250 nan 0.000 0.437 44 E N 1.191 121.370 120.200 -0.035 0.000 2.130 44 E HA -0.237 4.113 4.350 0.000 0.000 0.196 44 E C 1.627 178.215 176.600 -0.019 0.000 0.998 44 E CA 1.133 57.523 56.400 -0.018 0.000 0.806 44 E CB -0.176 29.521 29.700 -0.005 0.000 0.738 44 E HN 0.213 nan 8.360 nan 0.000 0.459 45 E N 1.020 121.203 120.200 -0.029 0.000 2.153 45 E HA -0.082 4.268 4.350 0.000 0.000 0.194 45 E C 1.551 178.129 176.600 -0.037 0.000 0.988 45 E CA 0.900 57.282 56.400 -0.031 0.000 0.811 45 E CB -0.435 29.233 29.700 -0.053 0.000 0.746 45 E HN 0.452 nan 8.360 nan 0.000 0.466 46 G N 1.019 109.790 108.800 -0.048 0.000 2.622 46 G HA2 -0.349 3.611 3.960 0.000 0.000 0.307 46 G HA3 -0.349 3.611 3.960 0.000 0.000 0.307 46 G C 0.683 175.556 174.900 -0.044 0.000 1.226 46 G CA 0.592 45.667 45.100 -0.041 0.000 0.997 46 G HN 0.307 nan 8.290 nan 0.000 0.551 47 S N 1.329 117.012 115.700 -0.030 0.000 2.618 47 S HA 0.320 4.790 4.470 0.000 0.000 0.242 47 S C 1.500 176.086 174.600 -0.022 0.000 0.972 47 S CA 0.062 58.247 58.200 -0.026 0.000 1.004 47 S CB 0.165 63.356 63.200 -0.016 0.000 0.778 47 S HN 0.474 nan 8.310 nan 0.000 0.459 48 R N 1.114 121.599 120.500 -0.025 0.000 2.509 48 R HA 0.173 4.513 4.340 0.000 0.000 0.297 48 R C 0.542 176.833 176.300 -0.015 0.000 0.951 48 R CA 0.069 56.161 56.100 -0.014 0.000 1.103 48 R CB 0.224 30.520 30.300 -0.007 0.000 1.283 48 R HN 0.468 nan 8.270 nan 0.000 0.534 49 S N 1.757 117.433 115.700 -0.040 0.000 2.572 49 S HA 0.180 4.650 4.470 0.000 0.000 0.279 49 S C -1.263 173.320 174.600 -0.029 0.000 1.341 49 S CA -0.838 57.332 58.200 -0.050 0.000 1.043 49 S CB 1.259 64.364 63.200 -0.160 0.000 0.887 49 S HN 0.001 nan 8.310 nan 0.000 0.516 50 P HA 0.146 nan 4.420 nan 0.000 0.236 50 P C 0.401 177.737 177.300 0.059 0.000 1.177 50 P CA 0.327 63.465 63.100 0.062 0.000 0.773 50 P CB -0.233 31.535 31.700 0.115 0.000 0.878 51 A N 0.938 123.743 122.820 -0.025 0.000 2.462 51 A HA 0.122 4.442 4.320 0.000 0.000 0.243 51 A C 0.765 178.321 177.584 -0.047 0.000 1.076 51 A CA 0.244 52.230 52.037 -0.084 0.000 0.773 51 A CB 0.091 18.697 19.000 -0.658 0.000 1.010 51 A HN -0.039 nan 8.150 nan 0.000 0.493 52 D N 0.283 120.696 120.400 0.022 0.000 2.482 52 D HA 0.222 4.862 4.640 0.000 0.000 0.251 52 D C -0.174 176.171 176.300 0.074 0.000 1.073 52 D CA 0.798 54.818 54.000 0.034 0.000 0.892 52 D CB 0.681 41.502 40.800 0.034 0.000 1.202 52 D HN 0.254 nan 8.370 nan 0.000 0.496 53 V N 1.028 121.011 119.914 0.115 0.000 2.925 53 V HA 0.391 4.512 4.120 0.000 0.000 0.311 53 V C -1.553 174.736 176.094 0.324 0.000 1.104 53 V CA -0.997 61.428 62.300 0.207 0.000 0.954 53 V CB 3.045 35.010 31.823 0.237 0.000 1.022 53 V HN -0.088 nan 8.190 nan 0.000 0.427 54 F N 4.809 124.859 119.950 0.167 0.000 2.460 54 F HA 0.657 5.184 4.527 0.000 0.000 0.341 54 F C -1.299 174.663 175.800 0.270 0.000 1.130 54 F CA -1.162 56.951 58.000 0.188 0.000 0.962 54 F CB 1.225 40.282 39.000 0.096 0.000 1.171 54 F HN 0.530 nan 8.300 nan 0.000 0.436 55 Y N 5.952 126.100 120.300 -0.252 0.000 2.328 55 Y HA 0.641 5.191 4.550 0.000 0.000 0.333 55 Y C -0.828 174.776 175.900 -0.493 0.000 0.958 55 Y CA -0.980 56.976 58.100 -0.240 0.000 1.167 55 Y CB 1.102 39.575 38.460 0.022 0.000 1.151 55 Y HN 0.619 nan 8.280 nan 0.000 0.470 56 S N 2.940 118.201 115.700 -0.731 0.000 2.661 56 S HA 0.503 4.973 4.470 0.000 0.000 0.285 56 S C -0.121 174.183 174.600 -0.494 0.000 1.138 56 S CA -0.910 56.876 58.200 -0.691 0.000 0.855 56 S CB 2.113 64.864 63.200 -0.749 0.000 1.136 56 S HN 0.681 nan 8.310 nan 0.000 0.484 57 E N -0.317 119.679 120.200 -0.339 0.000 2.431 57 E HA 0.121 4.471 4.350 0.000 0.000 0.200 57 E C -0.286 176.233 176.600 -0.135 0.000 0.995 57 E CA 0.125 56.390 56.400 -0.224 0.000 0.915 57 E CB 0.246 29.836 29.700 -0.184 0.000 0.930 57 E HN 0.429 nan 8.360 nan 0.000 0.496 58 Q N 0.929 120.651 119.800 -0.131 0.000 2.372 58 Q HA 0.262 4.602 4.340 0.000 0.000 0.259 58 Q C 0.968 176.893 176.000 -0.125 0.000 0.993 58 Q CA -0.126 55.628 55.803 -0.082 0.000 0.854 58 Q CB 1.825 30.542 28.738 -0.035 0.000 1.231 58 Q HN 0.247 nan 8.270 nan 0.000 0.462 59 I N 3.792 124.270 120.570 -0.153 0.000 2.208 59 I HA -0.210 3.960 4.170 0.000 0.000 0.245 59 I C -0.572 175.353 176.117 -0.319 0.000 1.097 59 I CA 1.031 62.130 61.300 -0.334 0.000 1.363 59 I CB -0.966 36.837 38.000 -0.328 0.000 1.051 59 I HN 0.419 nan 8.210 nan 0.000 0.413 60 P HA -0.149 nan 4.420 nan 0.000 0.226 60 P C 1.176 178.440 177.300 -0.061 0.000 1.146 60 P CA 1.527 64.570 63.100 -0.096 0.000 0.773 60 P CB 0.010 31.688 31.700 -0.036 0.000 0.772 61 A N -0.393 122.412 122.820 -0.024 0.000 2.016 61 A HA -0.012 4.308 4.320 0.000 0.000 0.217 61 A C 2.284 179.927 177.584 0.098 0.000 1.162 61 A CA 0.763 52.852 52.037 0.086 0.000 0.662 61 A CB -1.225 17.916 19.000 0.237 0.000 0.812 61 A HN 0.144 nan 8.150 nan 0.000 0.450 62 L N -1.067 120.149 121.223 -0.012 0.000 2.162 62 L HA -0.037 4.303 4.340 0.000 0.000 0.205 62 L C 3.030 179.799 176.870 -0.168 0.000 1.086 62 L CA 0.818 55.597 54.840 -0.101 0.000 0.778 62 L CB -0.406 41.367 42.059 -0.477 0.000 0.928 62 L HN 0.390 nan 8.230 nan 0.000 0.446 63 A N 0.352 123.038 122.820 -0.223 0.000 1.940 63 A HA -0.240 4.080 4.320 0.000 0.000 0.219 63 A C 2.443 180.034 177.584 0.012 0.000 1.176 63 A CA 2.362 54.373 52.037 -0.044 0.000 0.631 63 A CB -1.031 17.951 19.000 -0.030 0.000 0.814 63 A HN 0.529 nan 8.150 nan 0.000 0.446 64 T N -1.120 113.424 114.554 -0.017 0.000 2.708 64 T HA -0.122 4.228 4.350 0.000 0.000 0.266 64 T C 1.806 176.497 174.700 -0.015 0.000 1.037 64 T CA 1.558 63.651 62.100 -0.011 0.000 1.146 64 T CB -0.664 68.189 68.868 -0.024 0.000 0.865 64 T HN 0.307 nan 8.240 nan 0.000 0.435 65 L N 1.024 122.225 121.223 -0.037 0.000 2.201 65 L HA -0.002 4.338 4.340 0.000 0.000 0.212 65 L C 3.186 180.070 176.870 0.024 0.000 1.105 65 L CA 1.110 55.924 54.840 -0.044 0.000 0.775 65 L CB -0.645 41.352 42.059 -0.105 0.000 0.913 65 L HN 0.382 nan 8.230 nan 0.000 0.440 66 S N 0.046 115.794 115.700 0.081 0.000 2.357 66 S HA -0.115 4.355 4.470 0.000 0.000 0.221 66 S C 2.156 176.812 174.600 0.093 0.000 1.031 66 S CA 1.146 59.432 58.200 0.143 0.000 0.982 66 S CB -0.032 63.337 63.200 0.281 0.000 0.853 66 S HN 0.423 nan 8.310 nan 0.000 0.458 67 A N 0.862 123.727 122.820 0.075 0.000 2.019 67 A HA 0.267 4.588 4.320 0.000 0.000 0.219 67 A C 2.182 179.784 177.584 0.031 0.000 1.164 67 A CA 1.605 53.673 52.037 0.052 0.000 0.644 67 A CB -0.913 18.113 19.000 0.043 0.000 0.805 67 A HN 0.727 nan 8.150 nan 0.000 0.449 68 A N -0.743 122.089 122.820 0.020 0.000 2.238 68 A HA 0.129 4.449 4.320 0.000 0.000 0.208 68 A C 0.888 178.477 177.584 0.008 0.000 1.177 68 A CA 0.720 52.760 52.037 0.005 0.000 0.804 68 A CB -0.406 18.586 19.000 -0.014 0.000 0.823 68 A HN 0.585 nan 8.150 nan 0.000 0.482 69 N N -1.525 117.189 118.700 0.023 0.000 2.778 69 N HA -0.191 4.549 4.740 0.000 0.000 0.249 69 N C 0.530 176.051 175.510 0.017 0.000 1.069 69 N CA 1.238 54.303 53.050 0.026 0.000 0.831 69 N CB -1.813 36.685 38.487 0.017 0.000 1.142 69 N HN 0.555 nan 8.380 nan 0.000 0.573 70 L N 0.104 121.330 121.223 0.005 0.000 2.622 70 L HA 0.106 4.446 4.340 0.000 0.000 0.233 70 L C 0.783 177.654 176.870 0.002 0.000 1.156 70 L CA 0.647 55.479 54.840 -0.014 0.000 0.866 70 L CB -0.079 41.950 42.059 -0.050 0.000 0.980 70 L HN 0.120 nan 8.230 nan 0.000 0.448 71 L N -0.126 121.120 121.223 0.038 0.000 2.317 71 L HA 0.361 4.702 4.340 0.000 0.000 0.281 71 L C 0.081 176.990 176.870 0.065 0.000 1.024 71 L CA -0.384 54.498 54.840 0.072 0.000 0.810 71 L CB 1.993 44.134 42.059 0.138 0.000 1.240 71 L HN -0.024 nan 8.230 nan 0.000 0.427 72 E N 3.900 124.137 120.200 0.063 0.000 2.227 72 E HA 0.313 4.663 4.350 0.000 0.000 0.282 72 E C -2.346 174.285 176.600 0.052 0.000 1.015 72 E CA -1.933 54.497 56.400 0.049 0.000 0.823 72 E CB 1.369 31.094 29.700 0.042 0.000 1.081 72 E HN 0.268 nan 8.360 nan 0.000 0.396 73 P HA -0.082 nan 4.420 nan 0.000 0.261 73 P C -0.966 176.347 177.300 0.023 0.000 1.173 73 P CA 0.658 63.769 63.100 0.018 0.000 0.760 73 P CB 0.321 32.024 31.700 0.005 0.000 0.783 74 L N 5.954 127.186 121.223 0.015 0.000 2.325 74 L HA 0.421 4.761 4.340 0.000 0.000 0.279 74 L C -1.672 175.202 176.870 0.006 0.000 1.054 74 L CA -2.384 52.469 54.840 0.022 0.000 0.804 74 L CB 0.641 42.717 42.059 0.029 0.000 1.200 74 L HN 0.268 nan 8.230 nan 0.000 0.436 75 P HA -0.081 nan 4.420 nan 0.000 0.266 75 P C 0.230 177.529 177.300 -0.003 0.000 1.186 75 P CA -0.026 63.080 63.100 0.009 0.000 0.767 75 P CB 0.804 32.516 31.700 0.020 0.000 0.820 76 A N 3.007 125.822 122.820 -0.008 0.000 1.978 76 A HA -0.193 4.127 4.320 0.000 0.000 0.220 76 A C 2.283 179.860 177.584 -0.011 0.000 1.170 76 A CA 2.146 54.173 52.037 -0.018 0.000 0.636 76 A CB -1.487 17.503 19.000 -0.017 0.000 0.810 76 A HN 0.682 nan 8.150 nan 0.000 0.448 77 S N -0.976 114.724 115.700 0.001 0.000 2.368 77 S HA -0.153 4.317 4.470 0.000 0.000 0.225 77 S C 1.851 176.457 174.600 0.009 0.000 1.030 77 S CA 1.886 60.091 58.200 0.008 0.000 0.999 77 S CB -1.138 62.072 63.200 0.016 0.000 0.844 77 S HN 0.477 nan 8.310 nan 0.000 0.459 78 T N 2.766 117.326 114.554 0.010 0.000 2.737 78 T HA 0.171 4.521 4.350 0.000 0.000 0.265 78 T C 1.728 176.426 174.700 -0.003 0.000 1.038 78 T CA 1.423 63.529 62.100 0.011 0.000 1.144 78 T CB -0.460 68.420 68.868 0.020 0.000 0.866 78 T HN 0.401 nan 8.240 nan 0.000 0.434 79 I N 1.505 122.065 120.570 -0.018 0.000 2.493 79 I HA -0.100 4.070 4.170 0.000 0.000 0.254 79 I C 2.447 178.539 176.117 -0.042 0.000 1.160 79 I CA 0.737 62.011 61.300 -0.043 0.000 1.445 79 I CB -0.313 37.640 38.000 -0.078 0.000 1.086 79 I HN 0.219 nan 8.210 nan 0.000 0.433 80 N N 0.732 119.416 118.700 -0.027 0.000 2.457 80 N HA -0.125 4.615 4.740 0.000 0.000 0.180 80 N C 1.618 177.123 175.510 -0.009 0.000 1.050 80 N CA 0.649 53.686 53.050 -0.021 0.000 0.906 80 N CB 0.209 38.690 38.487 -0.011 0.000 0.968 80 N HN 0.291 nan 8.380 nan 0.000 0.445 81 E N -0.247 119.953 120.200 -0.000 0.000 2.110 81 E HA -0.099 4.251 4.350 0.000 0.000 0.193 81 E C 1.381 177.973 176.600 -0.014 0.000 0.988 81 E CA 1.247 57.654 56.400 0.012 0.000 0.804 81 E CB -0.181 29.528 29.700 0.015 0.000 0.745 81 E HN 0.493 nan 8.360 nan 0.000 0.458 82 T N -1.979 112.563 114.554 -0.020 0.000 3.134 82 T HA 0.153 4.503 4.350 0.000 0.000 0.260 82 T C 0.814 175.490 174.700 -0.040 0.000 1.027 82 T CA -0.479 61.607 62.100 -0.024 0.000 0.913 82 T CB 0.143 69.011 68.868 -0.000 0.000 1.046 82 T HN -0.091 nan 8.240 nan 0.000 0.553 83 R N 0.906 121.378 120.500 -0.047 0.000 2.502 83 R HA 0.426 4.766 4.340 0.000 0.000 0.292 83 R C 0.031 176.299 176.300 -0.054 0.000 0.998 83 R CA 0.618 56.684 56.100 -0.057 0.000 1.056 83 R CB -0.320 29.949 30.300 -0.051 0.000 0.939 83 R HN 0.520 nan 8.270 nan 0.000 0.411 84 G N 2.728 111.494 108.800 -0.057 0.000 2.698 84 G HA2 0.139 4.100 3.960 0.000 0.000 0.293 84 G HA3 0.139 4.100 3.960 0.000 0.000 0.293 84 G C -0.453 174.422 174.900 -0.041 0.000 1.437 84 G CA -0.724 44.350 45.100 -0.044 0.000 0.852 84 G HN 0.548 nan 8.290 nan 0.000 0.499 85 K N 0.381 120.766 120.400 -0.026 0.000 2.066 85 K HA -0.146 4.174 4.320 0.000 0.000 0.221 85 K C 2.022 178.612 176.600 -0.017 0.000 1.056 85 K CA 2.900 59.176 56.287 -0.018 0.000 0.950 85 K CB -0.509 31.987 32.500 -0.006 0.000 0.726 85 K HN 0.667 nan 8.250 nan 0.000 0.456 86 G N -1.330 107.465 108.800 -0.009 0.000 3.519 86 G HA2 0.222 4.182 3.960 0.000 0.000 0.269 86 G HA3 0.222 4.182 3.960 0.000 0.000 0.269 86 G C -0.686 174.177 174.900 -0.060 0.000 1.028 86 G CA -0.268 44.830 45.100 -0.004 0.000 0.809 86 G HN 0.108 nan 8.290 nan 0.000 0.521 87 V N 2.234 122.080 119.914 -0.114 0.000 2.529 87 V HA 0.136 4.256 4.120 0.000 0.000 0.292 87 V C -1.716 174.231 176.094 -0.245 0.000 1.028 87 V CA -1.154 60.985 62.300 -0.269 0.000 1.074 87 V CB 1.088 32.810 31.823 -0.167 0.000 0.958 87 V HN 0.097 nan 8.190 nan 0.000 0.481 88 P HA 0.065 nan 4.420 nan 0.000 0.262 88 P C -0.762 176.489 177.300 -0.083 0.000 1.182 88 P CA 0.284 63.349 63.100 -0.060 0.000 0.761 88 P CB 0.341 32.100 31.700 0.098 0.000 0.795 89 V N 3.509 123.331 119.914 -0.152 0.000 2.407 89 V HA 0.496 4.616 4.120 0.000 0.000 0.291 89 V C 0.320 176.092 176.094 -0.536 0.000 1.018 89 V CA -0.985 61.109 62.300 -0.344 0.000 0.842 89 V CB 1.437 33.139 31.823 -0.202 0.000 0.996 89 V HN 0.637 nan 8.190 nan 0.000 0.426 90 A N 3.873 126.046 122.820 -1.077 0.000 2.492 90 A HA 0.586 4.906 4.320 0.000 0.000 0.254 90 A C 1.501 178.820 177.584 -0.442 0.000 1.091 90 A CA 0.441 51.828 52.037 -1.083 0.000 0.768 90 A CB 0.600 18.527 19.000 -1.789 0.000 1.028 90 A HN 1.347 nan 8.150 nan 0.000 0.498 91 A N 2.778 125.477 122.820 -0.203 0.000 1.972 91 A HA -0.078 4.242 4.320 0.000 0.000 0.219 91 A C 1.654 179.176 177.584 -0.102 0.000 1.169 91 A CA 1.586 53.559 52.037 -0.108 0.000 0.635 91 A CB -0.156 18.826 19.000 -0.029 0.000 0.810 91 A HN 0.764 nan 8.150 nan 0.000 0.446 92 K N -0.872 119.464 120.400 -0.106 0.000 2.576 92 K HA 0.166 4.486 4.320 0.000 0.000 0.209 92 K C -0.413 176.123 176.600 -0.106 0.000 1.049 92 K CA -0.280 55.965 56.287 -0.070 0.000 1.140 92 K CB 0.356 32.852 32.500 -0.007 0.000 0.871 92 K HN 0.209 nan 8.250 nan 0.000 0.479 93 K N 1.548 121.832 120.400 -0.193 0.000 3.010 93 K HA -0.198 4.122 4.320 0.000 0.000 0.255 93 K C 0.191 176.714 176.600 -0.128 0.000 0.929 93 K CA 1.392 57.563 56.287 -0.194 0.000 0.687 93 K CB -1.174 31.256 32.500 -0.116 0.000 1.304 93 K HN 0.492 nan 8.250 nan 0.000 0.479 94 D N -1.069 119.260 120.400 -0.118 0.000 2.369 94 D HA -0.004 4.636 4.640 0.000 0.000 0.211 94 D C 0.383 176.798 176.300 0.190 0.000 1.077 94 D CA -0.152 53.876 54.000 0.046 0.000 0.842 94 D CB -0.084 40.783 40.800 0.111 0.000 0.947 94 D HN 0.491 nan 8.370 nan 0.000 0.509 95 W N -0.424 120.902 121.300 0.043 0.000 3.075 95 W HA 0.663 5.323 4.660 0.001 0.000 0.334 95 W C -2.172 174.365 176.519 0.031 0.000 1.243 95 W CA -1.334 56.044 57.345 0.055 0.000 1.170 95 W CB 1.099 30.605 29.460 0.075 0.000 1.452 95 W HN -0.277 nan 8.180 nan 0.000 0.572 96 V N 2.027 122.173 119.914 0.386 0.000 2.623 96 V HA 0.716 4.836 4.120 0.000 0.000 0.304 96 V C -0.239 176.048 176.094 0.321 0.000 1.054 96 V CA -0.475 61.954 62.300 0.214 0.000 0.882 96 V CB 1.212 33.087 31.823 0.085 0.000 1.002 96 V HN 0.936 nan 8.190 nan 0.000 0.424 97 A N 6.092 129.085 122.820 0.289 0.000 2.440 97 A HA 0.607 4.927 4.320 0.000 0.000 0.251 97 A C 0.405 178.077 177.584 0.147 0.000 1.089 97 A CA 0.052 52.228 52.037 0.233 0.000 0.779 97 A CB 0.484 19.556 19.000 0.120 0.000 1.022 97 A HN 1.008 nan 8.150 nan 0.000 0.492 98 L N 1.570 122.890 121.223 0.162 0.000 2.586 98 L HA 0.179 4.519 4.340 0.000 0.000 0.204 98 L C 1.115 178.072 176.870 0.145 0.000 1.053 98 L CA 0.822 55.742 54.840 0.132 0.000 0.856 98 L CB -0.109 42.042 42.059 0.155 0.000 1.192 98 L HN 0.824 nan 8.230 nan 0.000 0.484 99 S N -1.030 114.775 115.700 0.175 0.000 2.740 99 S HA 0.850 5.321 4.470 0.000 0.000 0.300 99 S C -0.461 174.262 174.600 0.205 0.000 1.147 99 S CA -0.342 57.959 58.200 0.168 0.000 0.871 99 S CB 2.170 65.432 63.200 0.103 0.000 1.173 99 S HN 0.093 nan 8.310 nan 0.000 0.510 100 G N -0.151 108.734 108.800 0.141 0.000 2.719 100 G HA2 0.637 4.597 3.960 0.000 0.000 0.298 100 G HA3 0.637 4.597 3.960 0.000 0.000 0.298 100 G C -1.669 173.268 174.900 0.061 0.000 1.411 100 G CA -0.954 44.135 45.100 -0.019 0.000 0.991 100 G HN 0.663 nan 8.290 nan 0.000 0.509 101 R N 0.400 120.890 120.500 -0.017 0.000 2.514 101 R HA 0.681 5.021 4.340 0.000 0.000 0.301 101 R C -0.230 176.116 176.300 0.077 0.000 0.962 101 R CA -0.526 55.657 56.100 0.138 0.000 0.882 101 R CB 2.072 32.460 30.300 0.147 0.000 1.143 101 R HN 0.486 nan 8.270 nan 0.000 0.452 102 S N 1.683 117.500 115.700 0.195 0.000 2.501 102 S HA 0.422 4.892 4.470 0.000 0.000 0.301 102 S C -0.373 174.293 174.600 0.109 0.000 1.096 102 S CA -0.847 57.411 58.200 0.097 0.000 1.063 102 S CB 0.774 64.041 63.200 0.112 0.000 1.042 102 S HN 0.395 nan 8.310 nan 0.000 0.494 103 R N 1.845 122.367 120.500 0.036 0.000 2.539 103 R HA 0.509 4.849 4.340 0.000 0.000 0.275 103 R C -0.136 176.135 176.300 -0.048 0.000 1.077 103 R CA -0.164 55.941 56.100 0.007 0.000 1.097 103 R CB 1.078 31.373 30.300 -0.008 0.000 1.018 103 R HN 0.620 nan 8.270 nan 0.000 0.483 104 V N -1.372 118.476 119.914 -0.109 0.000 3.206 104 V HA 0.558 4.678 4.120 0.000 0.000 0.305 104 V C -0.834 175.127 176.094 -0.223 0.000 1.257 104 V CA -1.004 61.143 62.300 -0.255 0.000 1.057 104 V CB 2.333 33.914 31.823 -0.403 0.000 1.075 104 V HN 0.322 nan 8.190 nan 0.000 0.443 105 V N 1.602 121.347 119.914 -0.281 0.000 2.378 105 V HA 0.555 4.675 4.120 0.000 0.000 0.288 105 V C -0.074 175.913 176.094 -0.179 0.000 1.016 105 V CA -0.506 61.652 62.300 -0.237 0.000 0.840 105 V CB 1.361 33.031 31.823 -0.254 0.000 0.994 105 V HN 0.861 nan 8.190 nan 0.000 0.431 106 V N 7.823 127.664 119.914 -0.122 0.000 2.439 106 V HA 0.691 4.811 4.120 0.000 0.000 0.282 106 V C -0.805 175.354 176.094 0.108 0.000 1.039 106 V CA -0.143 62.129 62.300 -0.046 0.000 0.913 106 V CB 1.318 33.098 31.823 -0.072 0.000 0.983 106 V HN 0.852 nan 8.190 nan 0.000 0.460 107 Y N 2.803 123.044 120.300 -0.098 0.000 2.581 107 Y HA 0.704 5.254 4.550 -0.000 0.000 0.345 107 Y C -0.830 175.093 175.900 0.038 0.000 1.036 107 Y CA -2.417 55.673 58.100 -0.017 0.000 1.042 107 Y CB 1.078 39.544 38.460 0.010 0.000 1.289 107 Y HN 0.504 nan 8.280 nan 0.000 0.471 108 D N 1.312 121.742 120.400 0.050 0.000 2.339 108 D HA 0.174 4.814 4.640 0.000 0.000 0.241 108 D C 1.093 177.379 176.300 -0.025 0.000 1.183 108 D CA 0.322 54.319 54.000 -0.005 0.000 0.859 108 D CB 1.442 42.277 40.800 0.058 0.000 1.067 108 D HN 0.783 nan 8.370 nan 0.000 0.484 109 T N 1.176 115.659 114.554 -0.118 0.000 2.929 109 T HA -0.140 4.210 4.350 0.000 0.000 0.271 109 T C 1.583 176.303 174.700 0.034 0.000 1.085 109 T CA 0.783 62.855 62.100 -0.047 0.000 1.125 109 T CB -0.010 68.835 68.868 -0.038 0.000 0.874 109 T HN 0.326 nan 8.240 nan 0.000 0.494 110 R N 0.649 121.152 120.500 0.005 0.000 2.276 110 R HA 0.188 4.528 4.340 0.000 0.000 0.203 110 R C 2.181 178.488 176.300 0.013 0.000 1.017 110 R CA 0.584 56.668 56.100 -0.027 0.000 1.010 110 R CB 0.080 30.311 30.300 -0.115 0.000 0.900 110 R HN 0.318 nan 8.270 nan 0.000 0.469 111 K N -0.459 119.974 120.400 0.054 0.000 2.424 111 K HA 0.263 4.583 4.320 0.000 0.000 0.198 111 K C 0.315 176.987 176.600 0.120 0.000 1.190 111 K CA 0.460 56.791 56.287 0.074 0.000 0.935 111 K CB 0.935 33.484 32.500 0.082 0.000 1.087 111 K HN 0.024 nan 8.250 nan 0.000 0.524 112 L N 0.531 121.873 121.223 0.198 0.000 2.393 112 L HA 0.347 4.687 4.340 0.000 0.000 0.260 112 L C -0.379 176.698 176.870 0.345 0.000 1.002 112 L CA -0.668 54.335 54.840 0.272 0.000 0.818 112 L CB 2.341 44.624 42.059 0.372 0.000 1.369 112 L HN -0.150 nan 8.230 nan 0.000 0.412 113 S N -0.640 115.215 115.700 0.259 0.000 2.767 113 S HA 0.222 4.692 4.470 0.000 0.000 0.300 113 S C 0.721 175.436 174.600 0.191 0.000 1.123 113 S CA -0.678 57.673 58.200 0.252 0.000 0.992 113 S CB 1.992 65.277 63.200 0.141 0.000 1.138 113 S HN 0.749 nan 8.310 nan 0.000 0.550 114 E N 1.662 121.954 120.200 0.154 0.000 2.017 114 E HA -0.244 4.106 4.350 0.000 0.000 0.193 114 E C 1.704 178.295 176.600 -0.015 0.000 0.997 114 E CA 1.650 58.061 56.400 0.018 0.000 0.804 114 E CB -0.305 29.444 29.700 0.080 0.000 0.757 114 E HN 0.652 nan 8.360 nan 0.000 0.448 115 K N 0.250 120.671 120.400 0.034 0.000 2.293 115 K HA -0.195 4.126 4.320 0.000 0.000 0.204 115 K C 1.422 178.046 176.600 0.041 0.000 1.045 115 K CA 1.942 58.249 56.287 0.033 0.000 0.933 115 K CB -0.141 32.384 32.500 0.041 0.000 0.736 115 K HN 0.152 nan 8.250 nan 0.000 0.463 116 D N 0.875 121.309 120.400 0.057 0.000 2.194 116 D HA -0.004 4.636 4.640 0.000 0.000 0.204 116 D C 0.482 176.894 176.300 0.186 0.000 0.964 116 D CA 0.519 54.584 54.000 0.108 0.000 0.846 116 D CB -0.045 40.830 40.800 0.126 0.000 0.962 116 D HN 0.130 nan 8.370 nan 0.000 0.490 117 L N 2.250 123.522 121.223 0.083 0.000 2.439 117 L HA 0.026 4.366 4.340 0.000 0.000 0.269 117 L C 0.966 177.854 176.870 0.030 0.000 1.179 117 L CA -0.022 54.873 54.840 0.092 0.000 0.828 117 L CB 0.427 42.410 42.059 -0.127 0.000 1.106 117 L HN -0.196 nan 8.230 nan 0.000 0.467 118 E N 2.509 122.652 120.200 -0.094 0.000 2.459 118 E HA -0.064 4.286 4.350 0.000 0.000 0.264 118 E C 0.389 176.893 176.600 -0.160 0.000 1.055 118 E CA 0.135 56.368 56.400 -0.278 0.000 0.957 118 E CB 0.369 29.512 29.700 -0.930 0.000 0.952 118 E HN 0.319 nan 8.360 nan 0.000 0.448 119 K N 0.176 120.500 120.400 -0.126 0.000 2.404 119 K HA 0.096 4.416 4.320 0.000 0.000 0.194 119 K C 0.587 177.139 176.600 -0.080 0.000 1.023 119 K CA 0.061 56.307 56.287 -0.067 0.000 1.094 119 K CB 0.432 32.910 32.500 -0.036 0.000 0.841 119 K HN 0.248 nan 8.250 nan 0.000 0.523 120 S N -0.199 115.415 115.700 -0.144 0.000 2.543 120 S HA 0.193 4.663 4.470 0.000 0.000 0.271 120 S C 0.337 174.827 174.600 -0.183 0.000 1.148 120 S CA -0.666 57.452 58.200 -0.137 0.000 0.914 120 S CB 1.927 65.049 63.200 -0.130 0.000 1.096 120 S HN -0.137 nan 8.310 nan 0.000 0.471 121 V N 6.077 125.941 119.914 -0.084 0.000 2.913 121 V HA 0.005 4.125 4.120 0.000 0.000 0.260 121 V C 1.722 177.879 176.094 0.104 0.000 1.098 121 V CA 1.811 64.168 62.300 0.094 0.000 1.121 121 V CB -0.702 31.159 31.823 0.063 0.000 0.714 121 V HN 0.859 nan 8.190 nan 0.000 0.487 122 L N 0.343 121.498 121.223 -0.113 0.000 2.275 122 L HA -0.087 4.253 4.340 0.000 0.000 0.215 122 L C 2.084 179.018 176.870 0.106 0.000 1.119 122 L CA 1.105 55.924 54.840 -0.034 0.000 0.790 122 L CB -0.660 41.320 42.059 -0.132 0.000 0.919 122 L HN 0.410 nan 8.230 nan 0.000 0.443 123 N N -0.783 117.851 118.700 -0.110 0.000 2.512 123 N HA -0.143 4.597 4.740 0.000 0.000 0.183 123 N C 1.422 176.792 175.510 -0.234 0.000 1.073 123 N CA 0.903 53.846 53.050 -0.178 0.000 0.911 123 N CB -0.100 38.213 38.487 -0.290 0.000 0.964 123 N HN 0.371 nan 8.380 nan 0.000 0.447 124 Y N 0.905 121.152 120.300 -0.087 0.000 2.516 124 Y HA 0.173 4.723 4.550 -0.000 0.000 0.291 124 Y C 1.678 177.585 175.900 0.011 0.000 1.131 124 Y CA -0.173 57.763 58.100 -0.273 0.000 1.281 124 Y CB -0.216 38.047 38.460 -0.329 0.000 1.013 124 Y HN -0.041 nan 8.280 nan 0.000 0.554 125 A N 0.843 123.782 122.820 0.199 0.000 2.916 125 A HA 0.311 4.631 4.320 0.000 0.000 0.254 125 A C 0.548 178.290 177.584 0.263 0.000 1.544 125 A CA 0.366 52.502 52.037 0.165 0.000 1.224 125 A CB -1.457 17.584 19.000 0.069 0.000 1.012 125 A HN 0.260 nan 8.150 nan 0.000 0.636 126 T N -5.031 109.638 114.554 0.191 0.000 2.907 126 T HA 0.577 4.927 4.350 0.000 0.000 0.290 126 T C -2.500 171.794 174.700 -0.677 0.000 1.066 126 T CA -1.795 60.231 62.100 -0.123 0.000 1.012 126 T CB 1.688 70.570 68.868 0.022 0.000 1.184 126 T HN -0.092 nan 8.240 nan 0.000 0.522 127 P HA -0.020 nan 4.420 nan 0.000 0.219 127 P C 1.319 178.389 177.300 -0.384 0.000 1.146 127 P CA 0.836 63.383 63.100 -0.921 0.000 0.808 127 P CB 0.113 31.506 31.700 -0.512 0.000 0.779 128 K N -1.514 118.720 120.400 -0.277 0.000 2.360 128 K HA -0.132 4.188 4.320 0.000 0.000 0.201 128 K C 0.400 176.672 176.600 -0.546 0.000 1.046 128 K CA 1.056 57.141 56.287 -0.336 0.000 0.945 128 K CB -0.242 32.091 32.500 -0.279 0.000 0.750 128 K HN 0.200 nan 8.250 nan 0.000 0.464 129 W N 1.362 122.633 121.300 -0.049 0.000 2.818 129 W HA 0.231 4.891 4.660 0.000 0.000 0.403 129 W C -0.380 176.188 176.519 0.081 0.000 0.991 129 W CA -0.903 56.478 57.345 0.061 0.000 1.925 129 W CB 0.513 30.073 29.460 0.168 0.000 1.166 129 W HN -0.214 nan 8.180 nan 0.000 0.605 130 K N 2.075 122.562 120.400 0.144 0.000 2.430 130 K HA -0.064 4.256 4.320 0.000 0.000 0.280 130 K C 0.870 177.560 176.600 0.150 0.000 1.063 130 K CA 0.850 57.260 56.287 0.205 0.000 1.071 130 K CB -0.287 32.306 32.500 0.155 0.000 0.899 130 K HN 0.138 nan 8.250 nan 0.000 0.473 131 N N 3.004 121.804 118.700 0.166 0.000 2.778 131 N HA -0.226 4.514 4.740 0.000 0.000 0.249 131 N C -0.220 175.375 175.510 0.142 0.000 1.069 131 N CA 1.392 54.514 53.050 0.120 0.000 0.831 131 N CB -0.666 37.866 38.487 0.074 0.000 1.142 131 N HN 0.723 nan 8.380 nan 0.000 0.573 132 R N -0.580 120.048 120.500 0.212 0.000 2.404 132 R HA 0.313 4.653 4.340 0.000 0.000 0.237 132 R C 0.050 176.569 176.300 0.364 0.000 0.907 132 R CA -0.136 56.125 56.100 0.268 0.000 1.063 132 R CB 0.904 31.351 30.300 0.245 0.000 1.134 132 R HN 0.117 nan 8.270 nan 0.000 0.529 133 I N 0.404 121.161 120.570 0.311 0.000 2.466 133 I HA 0.436 4.606 4.170 0.000 0.000 0.289 133 I C -0.434 175.798 176.117 0.192 0.000 1.026 133 I CA -0.751 60.657 61.300 0.180 0.000 1.078 133 I CB 1.740 39.783 38.000 0.072 0.000 1.249 133 I HN 0.016 nan 8.210 nan 0.000 0.429 134 G N 6.192 115.107 108.800 0.191 0.000 2.437 134 G HA2 0.603 4.563 3.960 0.000 0.000 0.319 134 G HA3 0.603 4.563 3.960 0.000 0.000 0.319 134 G C -1.695 173.358 174.900 0.255 0.000 1.158 134 G CA -0.355 44.944 45.100 0.333 0.000 0.899 134 G HN 0.725 nan 8.290 nan 0.000 0.502 135 Y N -1.918 118.397 120.300 0.026 0.000 2.609 135 Y HA 0.618 5.168 4.550 0.000 0.000 0.336 135 Y C -1.236 174.507 175.900 -0.261 0.000 1.129 135 Y CA -1.722 56.280 58.100 -0.163 0.000 1.040 135 Y CB 1.382 39.665 38.460 -0.295 0.000 1.310 135 Y HN 0.393 nan 8.280 nan 0.000 0.460 136 V N 4.088 123.766 119.914 -0.393 0.000 2.250 136 V HA 0.276 4.396 4.120 0.000 0.000 0.268 136 V C -1.693 174.046 176.094 -0.592 0.000 1.043 136 V CA -1.543 60.504 62.300 -0.422 0.000 0.814 136 V CB 0.966 32.664 31.823 -0.208 0.000 1.072 136 V HN 0.813 nan 8.190 nan 0.000 0.451 137 P HA -0.154 nan 4.420 nan 0.000 0.219 137 P C 1.234 178.490 177.300 -0.072 0.000 1.146 137 P CA 1.597 64.415 63.100 -0.469 0.000 0.808 137 P CB 0.135 31.710 31.700 -0.209 0.000 0.779 138 T N -4.759 109.745 114.554 -0.084 0.000 3.107 138 T HA 0.128 4.478 4.350 0.000 0.000 0.249 138 T C 0.936 175.666 174.700 0.050 0.000 1.096 138 T CA -0.302 61.801 62.100 0.005 0.000 1.012 138 T CB -0.555 68.299 68.868 -0.024 0.000 0.977 138 T HN -0.025 nan 8.240 nan 0.000 0.527 139 S N 0.156 115.897 115.700 0.068 0.000 2.580 139 S HA 0.522 4.992 4.470 0.000 0.000 0.274 139 S C 1.711 176.414 174.600 0.172 0.000 1.329 139 S CA -0.184 58.081 58.200 0.108 0.000 1.036 139 S CB 0.723 63.977 63.200 0.091 0.000 0.919 139 S HN 0.435 nan 8.310 nan 0.000 0.515 140 G N 2.868 111.748 108.800 0.133 0.000 2.408 140 G HA2 -0.034 3.926 3.960 0.000 0.000 0.217 140 G HA3 -0.034 3.926 3.960 0.000 0.000 0.217 140 G C 1.481 176.458 174.900 0.129 0.000 1.150 140 G CA 0.725 45.897 45.100 0.120 0.000 0.776 140 G HN 0.912 nan 8.290 nan 0.000 0.542 141 A N 0.245 123.155 122.820 0.149 0.000 1.968 141 A HA 0.153 4.473 4.320 0.000 0.000 0.217 141 A C 2.094 179.772 177.584 0.157 0.000 1.169 141 A CA 1.252 53.370 52.037 0.136 0.000 0.638 141 A CB -0.465 18.624 19.000 0.148 0.000 0.812 141 A HN 0.345 nan 8.150 nan 0.000 0.446 142 F N 0.089 120.085 119.950 0.077 0.000 2.134 142 F HA -0.132 4.395 4.527 0.000 0.000 0.299 142 F C 1.816 177.689 175.800 0.122 0.000 1.097 142 F CA 1.618 59.690 58.000 0.120 0.000 1.264 142 F CB -0.275 38.799 39.000 0.124 0.000 1.001 142 F HN 0.204 nan 8.300 nan 0.000 0.479 143 L N 0.565 121.867 121.223 0.131 0.000 2.083 143 L HA -0.160 4.180 4.340 0.000 0.000 0.209 143 L C 2.299 179.147 176.870 -0.036 0.000 1.083 143 L CA 1.747 56.605 54.840 0.030 0.000 0.752 143 L CB -0.869 41.243 42.059 0.088 0.000 0.899 143 L HN 0.058 nan 8.230 nan 0.000 0.433 144 E N -0.711 119.486 120.200 -0.005 0.000 2.153 144 E HA -0.279 4.071 4.350 0.000 0.000 0.194 144 E C 2.064 178.617 176.600 -0.080 0.000 0.988 144 E CA 1.123 57.509 56.400 -0.023 0.000 0.811 144 E CB -0.163 29.540 29.700 0.006 0.000 0.746 144 E HN 0.563 nan 8.360 nan 0.000 0.466 145 Q N 0.940 120.666 119.800 -0.124 0.000 2.079 145 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 145 Q C 2.106 177.930 176.000 -0.294 0.000 0.974 145 Q CA 1.149 56.825 55.803 -0.212 0.000 0.840 145 Q CB -0.301 28.305 28.738 -0.220 0.000 0.898 145 Q HN 0.298 nan 8.270 nan 0.000 0.430 146 I N -0.618 119.785 120.570 -0.278 0.000 2.179 146 I HA -0.268 3.902 4.170 0.000 0.000 0.242 146 I C 2.066 178.091 176.117 -0.154 0.000 1.088 146 I CA 0.960 62.132 61.300 -0.213 0.000 1.357 146 I CB -0.338 37.568 38.000 -0.156 0.000 1.051 146 I HN 0.072 nan 8.210 nan 0.000 0.409 147 V N 1.109 120.960 119.914 -0.107 0.000 2.332 147 V HA -0.343 3.777 4.120 0.000 0.000 0.248 147 V C 2.691 178.749 176.094 -0.060 0.000 1.055 147 V CA 2.125 64.394 62.300 -0.051 0.000 1.038 147 V CB -1.081 30.730 31.823 -0.021 0.000 0.651 147 V HN 0.523 nan 8.190 nan 0.000 0.450 148 A N -0.257 122.504 122.820 -0.099 0.000 1.898 148 A HA -0.137 4.183 4.320 0.000 0.000 0.216 148 A C 2.177 179.681 177.584 -0.134 0.000 1.181 148 A CA 1.778 53.754 52.037 -0.103 0.000 0.620 148 A CB -0.507 18.422 19.000 -0.119 0.000 0.819 148 A HN 0.501 nan 8.150 nan 0.000 0.442 149 I N -0.234 120.212 120.570 -0.206 0.000 2.286 149 I HA -0.212 3.958 4.170 0.000 0.000 0.248 149 I C 2.273 178.313 176.117 -0.127 0.000 1.115 149 I CA 1.051 62.214 61.300 -0.229 0.000 1.392 149 I CB -0.252 37.525 38.000 -0.371 0.000 1.065 149 I HN 0.151 nan 8.210 nan 0.000 0.418 150 V N 0.811 120.677 119.914 -0.081 0.000 2.407 150 V HA -0.267 3.853 4.120 0.000 0.000 0.248 150 V C 2.323 178.416 176.094 -0.002 0.000 1.055 150 V CA 1.798 64.094 62.300 -0.007 0.000 1.049 150 V CB -0.669 31.194 31.823 0.066 0.000 0.662 150 V HN 0.401 nan 8.190 nan 0.000 0.455 151 K N -0.346 120.044 120.400 -0.017 0.000 2.167 151 K HA 0.080 4.400 4.320 0.000 0.000 0.203 151 K C 1.903 178.486 176.600 -0.029 0.000 1.052 151 K CA 0.964 57.243 56.287 -0.014 0.000 0.956 151 K CB -0.046 32.448 32.500 -0.010 0.000 0.735 151 K HN 0.375 nan 8.250 nan 0.000 0.451 152 L N 0.097 121.290 121.223 -0.051 0.000 2.463 152 L HA 0.049 4.389 4.340 0.000 0.000 0.219 152 L C 1.400 178.233 176.870 -0.062 0.000 1.088 152 L CA 0.513 55.318 54.840 -0.058 0.000 0.849 152 L CB 0.278 42.290 42.059 -0.077 0.000 1.012 152 L HN -0.063 nan 8.230 nan 0.000 0.468 153 K N -0.033 120.328 120.400 -0.065 0.000 2.517 153 K HA 0.388 4.708 4.320 0.000 0.000 0.210 153 K C 0.374 176.952 176.600 -0.036 0.000 1.166 153 K CA 0.569 56.820 56.287 -0.060 0.000 1.030 153 K CB 1.614 34.060 32.500 -0.089 0.000 0.974 153 K HN 0.153 nan 8.250 nan 0.000 0.585 154 G N 2.102 110.889 108.800 -0.021 0.000 2.712 154 G HA2 -0.247 3.713 3.960 0.000 0.000 0.686 154 G HA3 -0.247 3.713 3.960 0.000 0.000 0.686 154 G C 0.480 175.393 174.900 0.022 0.000 1.321 154 G CA 0.020 45.122 45.100 0.003 0.000 0.813 154 G HN 0.164 nan 8.290 nan 0.000 0.599 155 E N 0.358 120.594 120.200 0.060 0.000 2.110 155 E HA -0.048 4.302 4.350 0.000 0.000 0.193 155 E C 2.731 179.366 176.600 0.058 0.000 0.988 155 E CA 1.961 58.420 56.400 0.098 0.000 0.804 155 E CB -0.258 29.544 29.700 0.169 0.000 0.745 155 E HN 1.153 nan 8.360 nan 0.000 0.458 156 A N 1.449 124.295 122.820 0.043 0.000 1.883 156 A HA -0.168 4.152 4.320 0.000 0.000 0.217 156 A C 2.464 180.070 177.584 0.037 0.000 1.186 156 A CA 2.073 54.133 52.037 0.037 0.000 0.624 156 A CB -0.976 18.040 19.000 0.027 0.000 0.822 156 A HN 0.444 nan 8.150 nan 0.000 0.444 157 A N -0.200 122.632 122.820 0.021 0.000 1.883 157 A HA 0.101 4.421 4.320 0.000 0.000 0.217 157 A C 2.545 180.153 177.584 0.041 0.000 1.186 157 A CA 2.436 54.481 52.037 0.014 0.000 0.624 157 A CB -1.150 17.830 19.000 -0.033 0.000 0.822 157 A HN 1.134 nan 8.150 nan 0.000 0.444 158 A N -0.549 122.283 122.820 0.020 0.000 1.865 158 A HA -0.083 4.237 4.320 0.000 0.000 0.217 158 A C 2.167 179.832 177.584 0.135 0.000 1.191 158 A CA 1.849 53.918 52.037 0.052 0.000 0.623 158 A CB -0.783 18.210 19.000 -0.010 0.000 0.826 158 A HN 0.709 nan 8.150 nan 0.000 0.444 159 L N 0.039 121.308 121.223 0.076 0.000 2.042 159 L HA -0.178 4.162 4.340 0.000 0.000 0.210 159 L C 2.361 179.283 176.870 0.086 0.000 1.076 159 L CA 2.637 57.517 54.840 0.066 0.000 0.749 159 L CB -0.545 41.539 42.059 0.042 0.000 0.893 159 L HN 0.485 nan 8.230 nan 0.000 0.432 160 K N -1.529 118.930 120.400 0.099 0.000 2.044 160 K HA -0.291 4.029 4.320 0.000 0.000 0.210 160 K C 2.138 178.831 176.600 0.154 0.000 1.049 160 K CA 2.188 58.538 56.287 0.106 0.000 0.927 160 K CB -0.609 31.952 32.500 0.101 0.000 0.713 160 K HN 0.493 nan 8.250 nan 0.000 0.443 161 W N 1.631 122.920 121.300 -0.019 0.000 2.354 161 W HA -0.182 4.479 4.660 0.000 0.000 0.315 161 W C 1.695 178.193 176.519 -0.035 0.000 1.206 161 W CA 1.535 58.866 57.345 -0.023 0.000 1.290 161 W CB -0.472 28.960 29.460 -0.047 0.000 1.152 161 W HN 0.025 nan 8.180 nan 0.000 0.489 162 L N 0.536 121.772 121.223 0.021 0.000 2.083 162 L HA -0.215 4.125 4.340 0.000 0.000 0.209 162 L C 2.378 179.139 176.870 -0.181 0.000 1.083 162 L CA 1.600 56.337 54.840 -0.171 0.000 0.752 162 L CB -0.828 41.235 42.059 0.006 0.000 0.899 162 L HN -0.041 nan 8.230 nan 0.000 0.433 163 K N -0.198 120.149 120.400 -0.088 0.000 2.296 163 K HA 0.002 4.322 4.320 0.000 0.000 0.200 163 K C 2.108 178.625 176.600 -0.137 0.000 1.048 163 K CA 0.900 57.131 56.287 -0.094 0.000 0.966 163 K CB -0.162 32.314 32.500 -0.040 0.000 0.754 163 K HN 0.354 nan 8.250 nan 0.000 0.466 164 G N 1.596 110.331 108.800 -0.109 0.000 2.395 164 G HA2 -0.161 3.799 3.960 0.000 0.000 0.214 164 G HA3 -0.161 3.799 3.960 0.000 0.000 0.214 164 G C 1.491 176.302 174.900 -0.149 0.000 1.177 164 G CA 0.173 45.248 45.100 -0.041 0.000 0.794 164 G HN 0.046 nan 8.290 nan 0.000 0.532 165 L N 0.117 121.113 121.223 -0.379 0.000 2.093 165 L HA -0.018 4.322 4.340 0.000 0.000 0.208 165 L C 2.757 179.350 176.870 -0.461 0.000 1.085 165 L CA 1.263 55.764 54.840 -0.565 0.000 0.755 165 L CB -0.195 41.191 42.059 -1.122 0.000 0.904 165 L HN 0.183 nan 8.230 nan 0.000 0.435 166 K N 0.589 120.771 120.400 -0.363 0.000 2.209 166 K HA -0.223 4.097 4.320 0.000 0.000 0.204 166 K C 1.869 178.358 176.600 -0.185 0.000 1.048 166 K CA 1.524 57.699 56.287 -0.187 0.000 0.940 166 K CB 0.019 32.436 32.500 -0.138 0.000 0.729 166 K HN 0.314 nan 8.250 nan 0.000 0.451 167 E N -1.882 118.130 120.200 -0.314 0.000 2.166 167 E HA -0.018 4.332 4.350 0.000 0.000 0.192 167 E C 0.994 177.284 176.600 -0.516 0.000 0.967 167 E CA 0.470 56.575 56.400 -0.492 0.000 0.840 167 E CB 0.076 29.290 29.700 -0.809 0.000 0.795 167 E HN 0.463 nan 8.360 nan 0.000 0.470 168 Y N -0.809 119.481 120.300 -0.016 0.000 2.498 168 Y HA 0.339 4.889 4.550 0.000 0.000 0.259 168 Y C 1.199 177.135 175.900 0.059 0.000 1.086 168 Y CA -0.349 57.770 58.100 0.031 0.000 1.287 168 Y CB 0.799 39.300 38.460 0.067 0.000 1.146 168 Y HN -0.011 nan 8.280 nan 0.000 0.523 169 G N 0.905 109.787 108.800 0.136 0.000 2.557 169 G HA2 0.465 4.425 3.960 0.000 0.000 0.292 169 G HA3 0.465 4.425 3.960 0.000 0.000 0.292 169 G C -0.822 174.211 174.900 0.222 0.000 1.237 169 G CA -0.705 44.507 45.100 0.187 0.000 0.978 169 G HN 0.031 nan 8.290 nan 0.000 0.498 170 K N 1.777 122.285 120.400 0.181 0.000 2.483 170 K HA 0.314 4.634 4.320 0.000 0.000 0.256 170 K C -2.547 173.674 176.600 -0.632 0.000 0.961 170 K CA -1.561 54.623 56.287 -0.172 0.000 0.873 170 K CB 2.675 35.030 32.500 -0.242 0.000 1.107 170 K HN 0.316 nan 8.250 nan 0.000 0.432 171 P HA 0.049 nan 4.420 nan 0.000 0.271 171 P C -1.208 175.488 177.300 -1.008 0.000 1.218 171 P CA -0.025 62.324 63.100 -1.252 0.000 0.780 171 P CB 0.565 31.752 31.700 -0.855 0.000 0.901 172 Y N -0.230 119.741 120.300 -0.548 0.000 2.499 172 Y HA 0.429 4.979 4.550 0.000 0.000 0.347 172 Y C 1.504 177.231 175.900 -0.289 0.000 0.987 172 Y CA -0.682 57.216 58.100 -0.336 0.000 1.044 172 Y CB 1.711 39.998 38.460 -0.288 0.000 1.245 172 Y HN 0.406 nan 8.280 nan 0.000 0.461 173 A N 1.600 124.395 122.820 -0.042 0.000 1.902 173 A HA 0.000 4.320 4.320 0.000 0.000 0.217 173 A C 0.790 178.336 177.584 -0.062 0.000 1.181 173 A CA 1.599 53.595 52.037 -0.068 0.000 0.623 173 A CB -0.019 18.956 19.000 -0.043 0.000 0.818 173 A HN 0.436 nan 8.150 nan 0.000 0.443 174 K N -2.136 118.233 120.400 -0.053 0.000 2.480 174 K HA 0.334 4.654 4.320 0.000 0.000 0.258 174 K C 0.071 176.576 176.600 -0.158 0.000 0.990 174 K CA -0.573 55.668 56.287 -0.076 0.000 0.857 174 K CB 1.050 33.529 32.500 -0.035 0.000 1.384 174 K HN 0.251 nan 8.250 nan 0.000 0.446 175 N N -0.163 118.391 118.700 -0.244 0.000 2.223 175 N HA -0.178 4.562 4.740 0.000 0.000 0.185 175 N C 1.361 176.585 175.510 -0.477 0.000 1.016 175 N CA 1.559 54.301 53.050 -0.513 0.000 0.863 175 N CB 0.207 38.052 38.487 -1.070 0.000 0.983 175 N HN 0.577 nan 8.380 nan 0.000 0.429 176 S N 0.124 115.689 115.700 -0.225 0.000 2.383 176 S HA -0.069 4.402 4.470 0.000 0.000 0.227 176 S C 2.045 176.525 174.600 -0.201 0.000 1.026 176 S CA 0.849 58.987 58.200 -0.104 0.000 0.981 176 S CB -0.565 62.656 63.200 0.036 0.000 0.818 176 S HN 0.034 nan 8.310 nan 0.000 0.472 177 V N 2.645 122.445 119.914 -0.191 0.000 2.358 177 V HA -0.029 4.091 4.120 0.000 0.000 0.246 177 V C 3.193 179.026 176.094 -0.435 0.000 1.047 177 V CA 1.448 63.621 62.300 -0.211 0.000 1.035 177 V CB -1.643 30.127 31.823 -0.089 0.000 0.658 177 V HN 0.654 nan 8.190 nan 0.000 0.452 178 A N 0.394 122.881 122.820 -0.554 0.000 1.883 178 A HA -0.232 4.088 4.320 0.000 0.000 0.217 178 A C 2.190 179.411 177.584 -0.605 0.000 1.186 178 A CA 2.265 53.765 52.037 -0.895 0.000 0.624 178 A CB -0.674 17.998 19.000 -0.546 0.000 0.822 178 A HN 0.469 nan 8.150 nan 0.000 0.444 179 L N -0.245 120.724 121.223 -0.423 0.000 2.131 179 L HA -0.181 4.159 4.340 0.000 0.000 0.210 179 L C 2.300 178.968 176.870 -0.337 0.000 1.092 179 L CA 2.275 56.919 54.840 -0.325 0.000 0.759 179 L CB -0.646 41.236 42.059 -0.295 0.000 0.903 179 L HN 0.520 nan 8.230 nan 0.000 0.435 180 Q N -0.975 118.610 119.800 -0.358 0.000 2.187 180 Q HA -0.005 4.335 4.340 0.000 0.000 0.199 180 Q C 2.277 178.145 176.000 -0.219 0.000 0.957 180 Q CA 1.025 56.652 55.803 -0.292 0.000 0.857 180 Q CB -0.209 28.384 28.738 -0.241 0.000 0.929 180 Q HN 0.676 nan 8.270 nan 0.000 0.453 181 A N 0.567 123.203 122.820 -0.307 0.000 1.883 181 A HA -0.164 4.156 4.320 0.000 0.000 0.217 181 A C 2.297 179.797 177.584 -0.141 0.000 1.186 181 A CA 1.540 53.430 52.037 -0.245 0.000 0.624 181 A CB -0.725 17.959 19.000 -0.526 0.000 0.822 181 A HN 0.206 nan 8.150 nan 0.000 0.444 182 V N -0.057 119.757 119.914 -0.168 0.000 2.358 182 V HA -0.178 3.943 4.120 0.000 0.000 0.246 182 V C 2.611 178.693 176.094 -0.020 0.000 1.047 182 V CA 2.002 64.263 62.300 -0.065 0.000 1.035 182 V CB -0.720 31.068 31.823 -0.059 0.000 0.658 182 V HN 0.543 nan 8.190 nan 0.000 0.452 183 E N 0.908 121.084 120.200 -0.040 0.000 2.153 183 E HA -0.185 4.165 4.350 0.000 0.000 0.194 183 E C 1.839 178.466 176.600 0.044 0.000 0.988 183 E CA 0.998 57.414 56.400 0.027 0.000 0.811 183 E CB -0.303 29.395 29.700 -0.004 0.000 0.746 183 E HN 0.577 nan 8.360 nan 0.000 0.466 184 N N -0.415 118.287 118.700 0.002 0.000 2.467 184 N HA -0.006 4.734 4.740 0.000 0.000 0.184 184 N C 0.958 176.480 175.510 0.021 0.000 1.106 184 N CA 0.990 54.050 53.050 0.016 0.000 0.892 184 N CB 0.375 38.860 38.487 -0.002 0.000 0.969 184 N HN 0.261 nan 8.380 nan 0.000 0.454 185 G N 0.738 109.550 108.800 0.020 0.000 2.137 185 G HA2 -0.301 3.659 3.960 0.000 0.000 0.237 185 G HA3 -0.301 3.659 3.960 0.000 0.000 0.237 185 G C 0.754 175.670 174.900 0.027 0.000 1.002 185 G CA 0.479 45.593 45.100 0.022 0.000 0.702 185 G HN 0.419 nan 8.290 nan 0.000 0.515 186 E N -0.990 119.227 120.200 0.028 0.000 2.086 186 E HA 0.300 4.650 4.350 0.000 0.000 0.190 186 E C 1.188 177.831 176.600 0.072 0.000 0.975 186 E CA 0.808 57.237 56.400 0.048 0.000 0.813 186 E CB 0.687 30.422 29.700 0.059 0.000 0.768 186 E HN 0.628 nan 8.360 nan 0.000 0.457 187 I N 0.280 120.895 120.570 0.076 0.000 2.647 187 I HA 0.050 4.220 4.170 0.000 0.000 0.295 187 I C -0.457 175.720 176.117 0.100 0.000 1.078 187 I CA -0.506 60.859 61.300 0.109 0.000 1.048 187 I CB 1.941 40.045 38.000 0.173 0.000 1.239 187 I HN -0.177 nan 8.210 nan 0.000 0.421 188 D N 4.529 125.011 120.400 0.137 0.000 2.104 188 D HA 0.010 4.650 4.640 0.000 0.000 0.194 188 D C 0.258 176.671 176.300 0.189 0.000 0.994 188 D CA 1.830 55.934 54.000 0.173 0.000 0.830 188 D CB 0.140 41.077 40.800 0.228 0.000 0.959 188 D HN 0.551 nan 8.370 nan 0.000 0.452 189 A N -1.262 121.657 122.820 0.164 0.000 2.583 189 A HA 0.856 5.176 4.320 0.000 0.000 0.289 189 A C -1.634 175.936 177.584 -0.024 0.000 1.151 189 A CA -0.090 51.988 52.037 0.070 0.000 0.695 189 A CB 1.583 20.598 19.000 0.025 0.000 1.290 189 A HN 0.184 nan 8.150 nan 0.000 0.419 190 A N -0.399 122.357 122.820 -0.106 0.000 2.604 190 A HA 0.646 4.966 4.320 0.000 0.000 0.295 190 A C -2.013 175.479 177.584 -0.154 0.000 1.067 190 A CA -0.480 51.487 52.037 -0.116 0.000 0.683 190 A CB 0.831 19.744 19.000 -0.146 0.000 1.281 190 A HN 1.000 nan 8.150 nan 0.000 0.407 191 L N 2.521 123.689 121.223 -0.093 0.000 2.265 191 L HA 0.694 5.035 4.340 0.000 0.000 0.288 191 L C 0.263 177.105 176.870 -0.045 0.000 1.058 191 L CA 0.305 55.121 54.840 -0.040 0.000 0.809 191 L CB 0.125 42.261 42.059 0.129 0.000 1.179 191 L HN 0.696 nan 8.230 nan 0.000 0.429 192 I N -0.465 120.047 120.570 -0.096 0.000 3.434 192 I HA 0.548 4.718 4.170 0.000 0.000 0.317 192 I C -0.741 175.304 176.117 -0.121 0.000 1.230 192 I CA -1.171 60.030 61.300 -0.165 0.000 0.918 192 I CB 2.205 40.027 38.000 -0.296 0.000 1.337 192 I HN 0.332 nan 8.210 nan 0.000 0.482 193 N N 2.174 120.773 118.700 -0.167 0.000 2.498 193 N HA 0.209 4.949 4.740 0.000 0.000 0.287 193 N C 0.688 176.134 175.510 -0.107 0.000 1.097 193 N CA -0.617 52.395 53.050 -0.063 0.000 0.973 193 N CB 0.840 39.317 38.487 -0.017 0.000 1.153 193 N HN 0.716 nan 8.380 nan 0.000 0.472 194 N N 2.458 121.194 118.700 0.060 0.000 2.069 194 N HA -0.285 4.455 4.740 0.000 0.000 0.191 194 N C 1.524 177.189 175.510 0.259 0.000 1.031 194 N CA 1.901 55.072 53.050 0.201 0.000 0.852 194 N CB -0.633 38.148 38.487 0.489 0.000 1.018 194 N HN 0.756 nan 8.380 nan 0.000 0.423 195 Y N -0.710 119.781 120.300 0.318 0.000 2.384 195 Y HA -0.085 4.465 4.550 -0.000 0.000 0.289 195 Y C 1.991 177.981 175.900 0.150 0.000 1.152 195 Y CA 0.501 58.709 58.100 0.181 0.000 1.258 195 Y CB -1.288 37.145 38.460 -0.046 0.000 0.979 195 Y HN -0.080 nan 8.280 nan 0.000 0.549 196 Y N -1.114 118.947 120.300 -0.398 0.000 2.181 196 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 196 Y C 2.401 178.305 175.900 0.006 0.000 1.146 196 Y CA 1.573 59.558 58.100 -0.192 0.000 1.164 196 Y CB -0.798 37.488 38.460 -0.290 0.000 0.982 196 Y HN 0.365 nan 8.280 nan 0.000 0.515 197 W N 0.120 121.432 121.300 0.020 0.000 2.408 197 W HA -0.144 4.516 4.660 -0.000 0.000 0.311 197 W C 2.309 178.853 176.519 0.041 0.000 1.190 197 W CA 2.189 59.525 57.345 -0.014 0.000 1.321 197 W CB -0.750 28.597 29.460 -0.190 0.000 1.143 197 W HN 0.137 nan 8.180 nan 0.000 0.501 198 H N -0.321 119.000 119.070 0.418 0.000 2.390 198 H HA -0.150 4.406 4.556 0.000 0.000 0.298 198 H C 2.232 177.639 175.328 0.132 0.000 1.106 198 H CA 2.132 58.349 56.048 0.282 0.000 1.297 198 H CB -0.528 29.401 29.762 0.278 0.000 1.375 198 H HN 0.230 nan 8.280 nan 0.000 0.509 199 A N 0.793 123.742 122.820 0.215 0.000 1.826 199 A HA -0.158 4.162 4.320 0.000 0.000 0.214 199 A C 2.074 179.713 177.584 0.092 0.000 1.212 199 A CA 1.242 53.391 52.037 0.187 0.000 0.605 199 A CB -1.134 17.952 19.000 0.143 0.000 0.861 199 A HN 0.402 nan 8.150 nan 0.000 0.447 200 F N 1.243 121.130 119.950 -0.104 0.000 2.048 200 F HA -0.330 4.197 4.527 -0.000 0.000 0.296 200 F C 2.550 178.194 175.800 -0.260 0.000 1.109 200 F CA 1.873 59.772 58.000 -0.169 0.000 1.214 200 F CB -0.800 38.081 39.000 -0.199 0.000 0.963 200 F HN 0.265 nan 8.300 nan 0.000 0.491 201 A N 0.142 122.663 122.820 -0.498 0.000 1.883 201 A HA -0.268 4.052 4.320 0.000 0.000 0.217 201 A C 2.377 179.727 177.584 -0.390 0.000 1.186 201 A CA 2.031 53.668 52.037 -0.667 0.000 0.624 201 A CB -0.988 17.354 19.000 -1.097 0.000 0.822 201 A HN 0.544 nan 8.150 nan 0.000 0.444 202 R N -0.278 120.103 120.500 -0.198 0.000 2.091 202 R HA -0.164 4.176 4.340 0.000 0.000 0.238 202 R C 2.057 178.281 176.300 -0.128 0.000 1.136 202 R CA 1.841 57.885 56.100 -0.094 0.000 0.959 202 R CB -0.294 30.037 30.300 0.051 0.000 0.856 202 R HN 0.678 nan 8.270 nan 0.000 0.437 203 E N -0.227 119.885 120.200 -0.145 0.000 2.072 203 E HA -0.144 4.206 4.350 0.000 0.000 0.191 203 E C 1.791 178.267 176.600 -0.206 0.000 0.985 203 E CA 0.975 57.291 56.400 -0.140 0.000 0.801 203 E CB 0.217 29.856 29.700 -0.103 0.000 0.750 203 E HN 0.235 nan 8.360 nan 0.000 0.452 204 K N -0.536 119.654 120.400 -0.349 0.000 2.137 204 K HA 0.067 4.388 4.320 0.000 0.000 0.202 204 K C 0.847 177.292 176.600 -0.258 0.000 1.052 204 K CA 0.867 56.940 56.287 -0.357 0.000 0.961 204 K CB 0.463 32.603 32.500 -0.599 0.000 0.741 204 K HN 0.198 nan 8.250 nan 0.000 0.452 205 G N 0.861 109.507 108.800 -0.257 0.000 3.367 205 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 205 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 205 G C 0.272 175.049 174.900 -0.205 0.000 1.146 205 G CA -0.158 44.834 45.100 -0.180 0.000 0.913 205 G HN -0.035 nan 8.290 nan 0.000 0.554 206 V N 2.085 121.904 119.914 -0.159 0.000 2.453 206 V HA -0.209 3.911 4.120 0.000 0.000 0.252 206 V C 2.655 178.697 176.094 -0.088 0.000 1.068 206 V CA 3.303 65.525 62.300 -0.131 0.000 1.070 206 V CB -0.125 31.698 31.823 0.000 0.000 0.664 206 V HN 0.899 nan 8.190 nan 0.000 0.461 207 Q N 0.746 120.500 119.800 -0.077 0.000 2.297 207 Q HA -0.120 4.220 4.340 0.000 0.000 0.208 207 Q C 1.620 177.541 176.000 -0.131 0.000 0.981 207 Q CA 1.785 57.545 55.803 -0.071 0.000 0.876 207 Q CB -0.333 28.374 28.738 -0.052 0.000 0.921 207 Q HN 0.780 nan 8.270 nan 0.000 0.446 208 N N -1.089 117.511 118.700 -0.167 0.000 2.336 208 N HA 0.043 4.783 4.740 0.000 0.000 0.189 208 N C -0.741 174.614 175.510 -0.258 0.000 1.113 208 N CA 0.138 53.067 53.050 -0.202 0.000 0.858 208 N CB 0.821 39.204 38.487 -0.175 0.000 0.970 208 N HN -0.011 nan 8.380 nan 0.000 0.471 209 V N 0.947 120.719 119.914 -0.236 0.000 2.581 209 V HA 0.199 4.319 4.120 0.000 0.000 0.303 209 V C 0.629 176.622 176.094 -0.169 0.000 1.041 209 V CA -0.675 61.541 62.300 -0.139 0.000 0.907 209 V CB 2.111 33.917 31.823 -0.028 0.000 0.994 209 V HN 0.227 nan 8.190 nan 0.000 0.442 210 H N 0.952 120.077 119.070 0.091 0.000 2.549 210 H HA 0.240 4.796 4.556 0.000 0.000 0.279 210 H C 0.420 175.761 175.328 0.023 0.000 1.018 210 H CA 0.081 56.159 56.048 0.051 0.000 1.175 210 H CB 0.898 30.678 29.762 0.031 0.000 1.485 210 H HN 0.523 nan 8.280 nan 0.000 0.543 211 T N 1.817 116.488 114.554 0.195 0.000 2.902 211 T HA 0.494 4.844 4.350 0.000 0.000 0.283 211 T C 0.363 175.155 174.700 0.153 0.000 1.009 211 T CA -0.600 61.584 62.100 0.141 0.000 1.051 211 T CB 1.750 70.784 68.868 0.276 0.000 0.999 211 T HN 0.126 nan 8.240 nan 0.000 0.474 212 R N 1.525 121.817 120.500 -0.348 0.000 2.799 212 R HA 0.501 4.841 4.340 0.000 0.000 0.270 212 R C -1.257 174.690 176.300 -0.587 0.000 1.010 212 R CA -0.829 54.906 56.100 -0.608 0.000 0.916 212 R CB 1.339 31.349 30.300 -0.484 0.000 1.228 212 R HN 0.507 nan 8.270 nan 0.000 0.469 213 L N 1.711 122.531 121.223 -0.672 0.000 2.289 213 L HA 0.410 4.750 4.340 0.000 0.000 0.285 213 L C 0.162 176.929 176.870 -0.172 0.000 1.049 213 L CA -0.770 53.785 54.840 -0.475 0.000 0.804 213 L CB 1.125 42.770 42.059 -0.690 0.000 1.195 213 L HN 0.532 nan 8.230 nan 0.000 0.428 214 N N 2.415 120.960 118.700 -0.259 0.000 2.421 214 N HA 0.489 5.229 4.740 0.000 0.000 0.285 214 N C -1.491 173.783 175.510 -0.392 0.000 1.027 214 N CA -0.309 52.604 53.050 -0.228 0.000 0.918 214 N CB 0.913 39.195 38.487 -0.341 0.000 1.152 214 N HN 0.217 nan 8.380 nan 0.000 0.485 215 F N 3.149 123.082 119.950 -0.029 0.000 2.427 215 F HA 0.331 4.858 4.527 0.001 0.000 0.348 215 F C 1.070 176.857 175.800 -0.021 0.000 1.125 215 F CA -0.936 57.055 58.000 -0.016 0.000 0.989 215 F CB 1.553 40.554 39.000 0.002 0.000 1.165 215 F HN 0.263 nan 8.300 nan 0.000 0.442 216 V N 2.971 122.948 119.914 0.106 0.000 2.626 216 V HA -0.147 3.973 4.120 0.000 0.000 0.252 216 V C 1.374 177.518 176.094 0.082 0.000 1.067 216 V CA 1.086 63.423 62.300 0.061 0.000 1.081 216 V CB -0.934 30.900 31.823 0.019 0.000 0.686 216 V HN 0.863 nan 8.190 nan 0.000 0.468 217 R N -1.458 119.106 120.500 0.107 0.000 3.596 217 R HA -0.327 4.013 4.340 0.000 0.000 0.573 217 R C 0.724 177.096 176.300 0.120 0.000 0.241 217 R CA 0.953 57.106 56.100 0.088 0.000 1.773 217 R CB -1.264 29.071 30.300 0.058 0.000 0.930 217 R HN 0.649 nan 8.270 nan 0.000 0.597 218 H N 2.164 121.229 119.070 -0.008 0.000 2.445 218 H HA -0.205 4.351 4.556 0.000 0.000 0.322 218 H C 0.040 175.354 175.328 -0.023 0.000 1.053 218 H CA 0.574 56.612 56.048 -0.016 0.000 1.109 218 H CB -0.504 29.249 29.762 -0.015 0.000 1.546 218 H HN 0.441 nan 8.280 nan 0.000 0.397 219 R N -1.195 119.361 120.500 0.094 0.000 3.953 219 R HA -0.220 4.120 4.340 0.000 0.000 0.340 219 R C -0.160 176.116 176.300 -0.039 0.000 1.195 219 R CA 1.318 57.423 56.100 0.008 0.000 0.929 219 R CB -2.359 27.926 30.300 -0.024 0.000 1.402 219 R HN 0.689 nan 8.270 nan 0.000 0.540 220 D N 0.521 120.902 120.400 -0.032 0.000 2.362 220 D HA 0.211 4.851 4.640 0.000 0.000 0.242 220 D C -1.163 175.083 176.300 -0.090 0.000 1.132 220 D CA -1.767 52.191 54.000 -0.070 0.000 0.907 220 D CB 0.930 41.695 40.800 -0.058 0.000 1.195 220 D HN -0.152 nan 8.370 nan 0.000 0.429 221 P HA -0.018 nan 4.420 nan 0.000 0.219 221 P C 1.047 178.245 177.300 -0.170 0.000 1.146 221 P CA 1.090 64.082 63.100 -0.178 0.000 0.808 221 P CB 0.140 31.674 31.700 -0.276 0.000 0.779 222 G N -0.495 108.217 108.800 -0.146 0.000 2.679 222 G HA2 -0.042 3.918 3.960 0.000 0.000 0.212 222 G HA3 -0.042 3.918 3.960 0.000 0.000 0.212 222 G C 1.267 176.139 174.900 -0.048 0.000 1.137 222 G CA 0.558 45.601 45.100 -0.096 0.000 0.787 222 G HN 0.333 nan 8.290 nan 0.000 0.534 223 A N -0.035 122.763 122.820 -0.037 0.000 2.307 223 A HA 0.481 4.801 4.320 0.000 0.000 0.218 223 A C 0.889 178.454 177.584 -0.031 0.000 1.228 223 A CA -0.519 51.516 52.037 -0.003 0.000 0.857 223 A CB -0.134 18.875 19.000 0.014 0.000 0.897 223 A HN 0.360 nan 8.150 nan 0.000 0.495 224 L N 1.041 122.232 121.223 -0.054 0.000 2.640 224 L HA 0.128 4.468 4.340 0.000 0.000 0.280 224 L C -0.455 176.360 176.870 -0.090 0.000 1.229 224 L CA 0.926 55.726 54.840 -0.066 0.000 0.919 224 L CB 0.311 42.326 42.059 -0.073 0.000 1.168 224 L HN 0.059 nan 8.230 nan 0.000 0.496 225 V N 4.885 124.711 119.914 -0.147 0.000 2.487 225 V HA 0.460 4.580 4.120 0.000 0.000 0.298 225 V C 0.190 176.029 176.094 -0.425 0.000 1.028 225 V CA -0.570 61.544 62.300 -0.310 0.000 0.860 225 V CB 1.819 33.372 31.823 -0.450 0.000 0.991 225 V HN 0.877 nan 8.190 nan 0.000 0.427 226 T N 4.730 119.071 114.554 -0.356 0.000 2.794 226 T HA 0.652 5.002 4.350 0.000 0.000 0.280 226 T C -0.872 173.633 174.700 -0.324 0.000 0.987 226 T CA -0.113 61.845 62.100 -0.236 0.000 0.993 226 T CB 0.630 69.457 68.868 -0.068 0.000 0.939 226 T HN 0.425 nan 8.240 nan 0.000 0.449 227 Y N 0.537 120.842 120.300 0.008 0.000 2.496 227 Y HA 0.620 5.170 4.550 0.000 0.000 0.331 227 Y C 0.935 176.812 175.900 -0.039 0.000 1.140 227 Y CA -0.888 57.216 58.100 0.007 0.000 1.166 227 Y CB 1.430 39.912 38.460 0.037 0.000 1.249 227 Y HN 0.508 nan 8.280 nan 0.000 0.479 228 S N -0.350 115.436 115.700 0.145 0.000 2.704 228 S HA 0.907 5.377 4.470 0.000 0.000 0.305 228 S C -0.199 174.431 174.600 0.049 0.000 1.107 228 S CA -0.416 57.782 58.200 -0.004 0.000 0.993 228 S CB 1.781 64.932 63.200 -0.081 0.000 1.110 228 S HN 0.986 nan 8.310 nan 0.000 0.534 229 G N -0.609 108.182 108.800 -0.016 0.000 2.506 229 G HA2 0.693 4.653 3.960 0.000 0.000 0.292 229 G HA3 0.693 4.653 3.960 0.000 0.000 0.292 229 G C -1.947 173.020 174.900 0.112 0.000 1.425 229 G CA -0.052 45.108 45.100 0.100 0.000 0.788 229 G HN 0.971 nan 8.290 nan 0.000 0.490 230 A N -1.274 121.674 122.820 0.213 0.000 2.587 230 A HA 1.115 5.435 4.320 0.000 0.000 0.293 230 A C -0.323 177.420 177.584 0.266 0.000 1.087 230 A CA 0.221 52.394 52.037 0.225 0.000 0.692 230 A CB 1.496 20.644 19.000 0.247 0.000 1.291 230 A HN 2.559 nan 8.150 nan 0.000 0.407 231 A N -0.322 122.667 122.820 0.282 0.000 2.583 231 A HA 0.786 5.106 4.320 0.000 0.000 0.289 231 A C -1.507 176.215 177.584 0.230 0.000 1.151 231 A CA -0.459 51.740 52.037 0.271 0.000 0.695 231 A CB 1.042 20.236 19.000 0.324 0.000 1.290 231 A HN 1.574 nan 8.150 nan 0.000 0.419 232 V N 1.146 121.165 119.914 0.174 0.000 2.459 232 V HA 0.407 4.527 4.120 0.000 0.000 0.295 232 V C -0.733 175.421 176.094 0.099 0.000 1.029 232 V CA -0.586 61.795 62.300 0.136 0.000 0.874 232 V CB 1.190 33.079 31.823 0.110 0.000 0.985 232 V HN 0.683 nan 8.190 nan 0.000 0.438 233 L N 4.660 125.923 121.223 0.066 0.000 2.416 233 L HA 0.274 4.614 4.340 0.000 0.000 0.272 233 L C 1.563 178.441 176.870 0.014 0.000 1.161 233 L CA 0.517 55.367 54.840 0.016 0.000 0.845 233 L CB -0.128 41.906 42.059 -0.042 0.000 1.119 233 L HN 0.585 nan 8.230 nan 0.000 0.464 234 K N 0.905 121.309 120.400 0.007 0.000 2.209 234 K HA -0.129 4.191 4.320 0.000 0.000 0.204 234 K C 1.715 178.314 176.600 -0.001 0.000 1.048 234 K CA 1.383 57.675 56.287 0.009 0.000 0.940 234 K CB 0.060 32.564 32.500 0.006 0.000 0.729 234 K HN 0.822 nan 8.250 nan 0.000 0.451 235 S N 0.086 115.776 115.700 -0.017 0.000 2.561 235 S HA -0.022 4.448 4.470 0.000 0.000 0.225 235 S C 0.914 175.506 174.600 -0.013 0.000 0.977 235 S CA -0.163 58.024 58.200 -0.021 0.000 0.926 235 S CB 0.071 63.245 63.200 -0.043 0.000 0.769 235 S HN 0.059 nan 8.310 nan 0.000 0.533 236 S N 1.527 117.225 115.700 -0.005 0.000 2.533 236 S HA 0.141 4.611 4.470 0.000 0.000 0.282 236 S C 0.680 175.288 174.600 0.014 0.000 1.304 236 S CA -0.569 57.635 58.200 0.007 0.000 1.063 236 S CB 0.629 63.842 63.200 0.021 0.000 0.881 236 S HN 0.544 nan 8.310 nan 0.000 0.493 237 Q N 3.308 123.117 119.800 0.014 0.000 2.319 237 Q HA 0.284 4.624 4.340 0.000 0.000 0.202 237 Q C -0.461 175.552 176.000 0.022 0.000 0.896 237 Q CA 0.244 56.057 55.803 0.016 0.000 0.942 237 Q CB -0.196 28.550 28.738 0.013 0.000 1.083 237 Q HN 0.615 nan 8.270 nan 0.000 0.510 238 N N 0.800 119.517 118.700 0.028 0.000 2.735 238 N HA 0.060 4.800 4.740 0.000 0.000 0.312 238 N C 0.424 175.962 175.510 0.047 0.000 1.843 238 N CA -0.275 52.796 53.050 0.036 0.000 0.945 238 N CB 0.779 39.289 38.487 0.037 0.000 1.299 238 N HN 0.062 nan 8.380 nan 0.000 0.489 239 K N 0.371 120.797 120.400 0.043 0.000 2.148 239 K HA -0.162 4.158 4.320 0.000 0.000 0.204 239 K C 0.570 177.207 176.600 0.062 0.000 1.050 239 K CA 1.542 57.859 56.287 0.050 0.000 0.942 239 K CB 0.162 32.686 32.500 0.039 0.000 0.724 239 K HN 0.174 nan 8.250 nan 0.000 0.446 240 D N 1.087 121.523 120.400 0.059 0.000 2.162 240 D HA -0.135 4.505 4.640 0.000 0.000 0.203 240 D C 1.734 178.091 176.300 0.096 0.000 0.967 240 D CA 1.309 55.349 54.000 0.067 0.000 0.840 240 D CB 0.190 41.020 40.800 0.051 0.000 0.972 240 D HN 0.618 nan 8.370 nan 0.000 0.482 241 E N -0.572 119.692 120.200 0.108 0.000 2.400 241 E HA 0.154 4.504 4.350 0.000 0.000 0.195 241 E C 1.873 178.595 176.600 0.203 0.000 1.012 241 E CA 0.467 56.969 56.400 0.170 0.000 0.875 241 E CB 0.062 29.857 29.700 0.158 0.000 0.859 241 E HN 0.169 nan 8.360 nan 0.000 0.498 242 A N 2.402 125.305 122.820 0.139 0.000 1.898 242 A HA -0.135 4.185 4.320 0.000 0.000 0.216 242 A C 2.098 179.781 177.584 0.164 0.000 1.181 242 A CA 1.365 53.482 52.037 0.134 0.000 0.620 242 A CB -0.291 18.768 19.000 0.098 0.000 0.819 242 A HN 0.106 nan 8.150 nan 0.000 0.442 243 K N -0.025 120.457 120.400 0.136 0.000 2.097 243 K HA -0.127 4.193 4.320 0.000 0.000 0.206 243 K C 2.037 178.725 176.600 0.148 0.000 1.049 243 K CA 1.454 57.815 56.287 0.123 0.000 0.933 243 K CB -0.159 32.398 32.500 0.095 0.000 0.717 243 K HN 0.413 nan 8.250 nan 0.000 0.442 244 K N 0.322 120.840 120.400 0.197 0.000 2.002 244 K HA -0.164 4.156 4.320 0.000 0.000 0.209 244 K C 2.038 178.827 176.600 0.317 0.000 1.048 244 K CA 1.474 57.922 56.287 0.268 0.000 0.930 244 K CB -0.312 32.386 32.500 0.329 0.000 0.714 244 K HN 0.039 nan 8.250 nan 0.000 0.438 245 F N 1.807 121.778 119.950 0.035 0.000 2.091 245 F HA -0.250 4.277 4.527 0.000 0.000 0.299 245 F C 1.994 177.745 175.800 -0.081 0.000 1.103 245 F CA 1.280 59.051 58.000 -0.381 0.000 1.228 245 F CB -0.393 38.195 39.000 -0.687 0.000 0.984 245 F HN -0.259 nan 8.300 nan 0.000 0.477 246 V N 0.215 120.099 119.914 -0.049 0.000 2.515 246 V HA -0.247 3.873 4.120 0.000 0.000 0.250 246 V C 2.662 178.719 176.094 -0.061 0.000 1.058 246 V CA 1.608 63.850 62.300 -0.096 0.000 1.064 246 V CB -1.486 30.368 31.823 0.052 0.000 0.675 246 V HN 0.477 nan 8.190 nan 0.000 0.461 247 A N -0.750 122.090 122.820 0.034 0.000 2.014 247 A HA -0.156 4.164 4.320 0.000 0.000 0.218 247 A C 2.036 179.655 177.584 0.059 0.000 1.163 247 A CA 1.476 53.546 52.037 0.054 0.000 0.652 247 A CB -0.543 18.516 19.000 0.098 0.000 0.808 247 A HN 0.519 nan 8.150 nan 0.000 0.449 248 F N 0.756 120.644 119.950 -0.103 0.000 2.098 248 F HA -0.062 4.465 4.527 0.000 0.000 0.294 248 F C 1.870 177.533 175.800 -0.227 0.000 1.107 248 F CA 1.523 59.456 58.000 -0.111 0.000 1.234 248 F CB -0.428 38.535 39.000 -0.062 0.000 1.002 248 F HN 0.126 nan 8.300 nan 0.000 0.472 249 L N 0.179 121.133 121.223 -0.447 0.000 2.081 249 L HA -0.256 4.084 4.340 0.000 0.000 0.212 249 L C 2.644 179.319 176.870 -0.325 0.000 1.080 249 L CA 1.423 55.939 54.840 -0.539 0.000 0.754 249 L CB -1.297 40.401 42.059 -0.603 0.000 0.893 249 L HN 0.298 nan 8.230 nan 0.000 0.433 250 A N -0.197 122.503 122.820 -0.201 0.000 2.072 250 A HA 0.190 4.510 4.320 0.000 0.000 0.216 250 A C 1.461 178.985 177.584 -0.100 0.000 1.156 250 A CA 0.701 52.675 52.037 -0.105 0.000 0.701 250 A CB -0.707 18.266 19.000 -0.045 0.000 0.816 250 A HN 0.359 nan 8.150 nan 0.000 0.458 251 G N -1.174 107.542 108.800 -0.139 0.000 2.634 251 G HA2 0.297 4.257 3.960 0.000 0.000 0.255 251 G HA3 0.297 4.257 3.960 0.000 0.000 0.255 251 G C 0.702 175.519 174.900 -0.139 0.000 1.205 251 G CA 0.077 45.117 45.100 -0.099 0.000 0.884 251 G HN 0.331 nan 8.290 nan 0.000 0.549 252 K N -0.144 120.220 120.400 -0.060 0.000 2.020 252 K HA -0.200 4.120 4.320 0.000 0.000 0.212 252 K C 2.464 179.001 176.600 -0.105 0.000 1.050 252 K CA 2.281 58.541 56.287 -0.044 0.000 0.929 252 K CB -0.064 32.437 32.500 0.002 0.000 0.714 252 K HN 0.655 nan 8.250 nan 0.000 0.443 253 E N -0.699 119.427 120.200 -0.123 0.000 2.153 253 E HA -0.118 4.232 4.350 0.000 0.000 0.194 253 E C 1.935 178.317 176.600 -0.363 0.000 0.988 253 E CA 1.365 57.690 56.400 -0.126 0.000 0.811 253 E CB -0.607 29.120 29.700 0.044 0.000 0.746 253 E HN 0.447 nan 8.360 nan 0.000 0.466 254 G N 0.674 109.024 108.800 -0.750 0.000 2.394 254 G HA2 -0.238 3.722 3.960 0.000 0.000 0.214 254 G HA3 -0.238 3.722 3.960 0.000 0.000 0.214 254 G C 1.562 176.211 174.900 -0.418 0.000 1.176 254 G CA 0.352 44.848 45.100 -1.006 0.000 0.786 254 G HN 0.081 nan 8.290 nan 0.000 0.533 255 Q N 0.253 119.891 119.800 -0.271 0.000 2.124 255 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 255 Q C 2.689 178.647 176.000 -0.069 0.000 0.977 255 Q CA 0.873 56.602 55.803 -0.123 0.000 0.850 255 Q CB -0.188 28.508 28.738 -0.071 0.000 0.901 255 Q HN 0.459 nan 8.270 nan 0.000 0.429 256 R N 0.395 120.849 120.500 -0.077 0.000 2.073 256 R HA 0.037 4.377 4.340 0.000 0.000 0.229 256 R C 1.572 177.865 176.300 -0.012 0.000 1.120 256 R CA 0.962 57.045 56.100 -0.028 0.000 0.967 256 R CB -0.150 30.137 30.300 -0.022 0.000 0.862 256 R HN 0.065 nan 8.270 nan 0.000 0.436 257 A N 0.578 123.375 122.820 -0.038 0.000 2.426 257 A HA 0.086 4.406 4.320 0.000 0.000 0.247 257 A C 1.026 178.624 177.584 0.024 0.000 1.389 257 A CA 0.417 52.466 52.037 0.021 0.000 1.129 257 A CB -0.103 18.947 19.000 0.083 0.000 0.928 257 A HN 0.264 nan 8.150 nan 0.000 0.557 258 L N -3.266 117.971 121.223 0.023 0.000 2.406 258 L HA 0.217 4.557 4.340 0.000 0.000 0.228 258 L C 1.610 178.538 176.870 0.096 0.000 1.081 258 L CA 1.570 56.441 54.840 0.052 0.000 1.089 258 L CB -0.095 41.976 42.059 0.020 0.000 2.191 258 L HN 0.105 nan 8.230 nan 0.000 0.520 259 T N -0.141 114.465 114.554 0.088 0.000 3.308 259 T HA 0.235 4.585 4.350 0.000 0.000 0.255 259 T C 1.195 176.037 174.700 0.236 0.000 1.162 259 T CA 0.991 63.185 62.100 0.157 0.000 1.031 259 T CB -0.171 68.752 68.868 0.092 0.000 0.973 259 T HN 0.438 nan 8.240 nan 0.000 0.544 260 A N -0.506 122.413 122.820 0.165 0.000 2.108 260 A HA 0.390 4.710 4.320 0.000 0.000 0.206 260 A C 1.895 179.559 177.584 0.133 0.000 1.212 260 A CA 0.307 52.391 52.037 0.077 0.000 0.843 260 A CB 0.456 19.476 19.000 0.033 0.000 0.902 260 A HN 0.459 nan 8.150 nan 0.000 0.477 261 V N -0.999 119.051 119.914 0.227 0.000 3.484 261 V HA 0.251 4.371 4.120 0.000 0.000 0.252 261 V C 0.728 177.015 176.094 0.321 0.000 1.282 261 V CA 0.485 62.928 62.300 0.239 0.000 1.104 261 V CB -0.029 31.870 31.823 0.126 0.000 0.868 261 V HN 0.405 nan 8.190 nan 0.000 0.457 262 R N 1.297 121.944 120.500 0.244 0.000 2.589 262 R HA 0.701 5.042 4.340 0.000 0.000 0.293 262 R C -0.029 176.083 176.300 -0.315 0.000 0.963 262 R CA 0.144 56.257 56.100 0.022 0.000 0.905 262 R CB 1.582 31.892 30.300 0.017 0.000 1.144 262 R HN 0.141 nan 8.270 nan 0.000 0.459 263 A N 3.949 126.377 122.820 -0.653 0.000 2.929 263 A HA 0.233 4.553 4.320 0.000 0.000 0.279 263 A C -0.387 176.953 177.584 -0.407 0.000 1.418 263 A CA -0.247 51.196 52.037 -0.989 0.000 1.035 263 A CB -0.535 17.901 19.000 -0.940 0.000 1.047 263 A HN 0.743 nan 8.150 nan 0.000 0.609 264 E N -0.580 119.469 120.200 -0.252 0.000 2.250 264 E HA 0.394 4.744 4.350 0.000 0.000 0.269 264 E C -1.277 175.270 176.600 -0.090 0.000 1.018 264 E CA -0.675 55.681 56.400 -0.072 0.000 0.873 264 E CB 0.917 30.598 29.700 -0.031 0.000 1.134 264 E HN 0.497 nan 8.360 nan 0.000 0.403 265 Y N 1.245 121.541 120.300 -0.006 0.000 2.359 265 Y HA 0.190 4.740 4.550 -0.000 0.000 0.334 265 Y C -1.984 173.936 175.900 0.033 0.000 1.058 265 Y CA -2.258 55.849 58.100 0.012 0.000 1.244 265 Y CB 0.294 38.764 38.460 0.017 0.000 1.187 265 Y HN 0.243 nan 8.280 nan 0.000 0.510 266 P HA 0.154 nan 4.420 nan 0.000 0.275 266 P C 0.247 177.614 177.300 0.112 0.000 1.227 266 P CA -0.118 63.040 63.100 0.096 0.000 0.781 266 P CB 0.954 32.683 31.700 0.049 0.000 0.906 267 L N 0.757 122.037 121.223 0.096 0.000 2.477 267 L HA 0.096 4.436 4.340 0.000 0.000 0.220 267 L C 1.128 178.005 176.870 0.012 0.000 1.106 267 L CA 0.311 55.199 54.840 0.079 0.000 0.851 267 L CB -0.280 41.834 42.059 0.092 0.000 0.994 267 L HN 0.468 nan 8.230 nan 0.000 0.462 268 N N 2.192 120.890 118.700 -0.002 0.000 2.452 268 N HA 0.016 4.756 4.740 0.000 0.000 0.266 268 N C -1.583 173.870 175.510 -0.095 0.000 1.175 268 N CA -1.129 51.893 53.050 -0.046 0.000 0.945 268 N CB 1.479 39.960 38.487 -0.010 0.000 1.063 268 N HN -0.017 nan 8.380 nan 0.000 0.472 269 P HA -0.097 nan 4.420 nan 0.000 0.225 269 P C 0.289 177.449 177.300 -0.234 0.000 1.148 269 P CA 1.194 64.138 63.100 -0.259 0.000 0.779 269 P CB 0.162 31.649 31.700 -0.354 0.000 0.780 270 H N -1.021 118.051 119.070 0.004 0.000 2.539 270 H HA 0.190 4.746 4.556 -0.000 0.000 0.267 270 H C 0.681 176.009 175.328 -0.001 0.000 0.982 270 H CA 0.012 56.060 56.048 0.000 0.000 1.146 270 H CB 0.063 29.822 29.762 -0.005 0.000 1.382 270 H HN 0.038 nan 8.280 nan 0.000 0.577 271 V N 1.757 121.715 119.914 0.074 0.000 2.532 271 V HA 0.220 4.340 4.120 0.000 0.000 0.295 271 V C 0.289 176.404 176.094 0.034 0.000 1.041 271 V CA -0.737 61.591 62.300 0.047 0.000 0.926 271 V CB 2.569 34.407 31.823 0.026 0.000 0.992 271 V HN -0.127 nan 8.190 nan 0.000 0.457 272 V N 3.113 123.044 119.914 0.029 0.000 2.409 272 V HA 0.360 4.480 4.120 0.000 0.000 0.291 272 V C 0.320 176.425 176.094 0.019 0.000 1.020 272 V CA -0.327 61.986 62.300 0.022 0.000 0.848 272 V CB 1.786 33.620 31.823 0.019 0.000 0.990 272 V HN 0.928 nan 8.190 nan 0.000 0.430 273 S N 2.903 118.615 115.700 0.021 0.000 2.579 273 S HA 0.098 4.568 4.470 0.000 0.000 0.275 273 S C 1.513 176.128 174.600 0.026 0.000 1.345 273 S CA 0.285 58.515 58.200 0.050 0.000 1.031 273 S CB 1.050 64.278 63.200 0.046 0.000 0.892 273 S HN 1.021 nan 8.310 nan 0.000 0.529 274 T N 1.941 116.486 114.554 -0.016 0.000 3.088 274 T HA 0.201 4.551 4.350 0.000 0.000 0.259 274 T C 0.314 174.838 174.700 -0.294 0.000 1.122 274 T CA 0.326 62.309 62.100 -0.195 0.000 1.095 274 T CB -0.425 68.243 68.868 -0.335 0.000 0.930 274 T HN 0.399 nan 8.240 nan 0.000 0.508 275 F N 1.378 121.296 119.950 -0.054 0.000 2.450 275 F HA 0.443 4.970 4.527 -0.000 0.000 0.328 275 F C 0.854 176.619 175.800 -0.057 0.000 1.068 275 F CA -1.767 56.204 58.000 -0.047 0.000 1.007 275 F CB 0.554 39.465 39.000 -0.149 0.000 1.251 275 F HN -0.157 nan 8.300 nan 0.000 0.492 276 N N 2.793 121.636 118.700 0.238 0.000 2.605 276 N HA 0.234 4.974 4.740 0.000 0.000 0.258 276 N C -1.312 174.249 175.510 0.085 0.000 1.156 276 N CA 0.153 53.306 53.050 0.171 0.000 1.008 276 N CB -0.106 38.532 38.487 0.251 0.000 1.354 276 N HN 0.374 nan 8.380 nan 0.000 0.509 277 L N 2.280 123.479 121.223 -0.040 0.000 2.341 277 L HA 0.355 4.695 4.340 0.000 0.000 0.278 277 L C 0.867 177.735 176.870 -0.003 0.000 1.005 277 L CA -1.002 53.758 54.840 -0.134 0.000 0.818 277 L CB 1.713 43.466 42.059 -0.509 0.000 1.259 277 L HN 0.301 nan 8.230 nan 0.000 0.418 278 E N 2.469 122.699 120.200 0.051 0.000 2.374 278 E HA 0.315 4.665 4.350 0.000 0.000 0.260 278 E C -2.581 174.077 176.600 0.097 0.000 1.101 278 E CA -2.029 54.388 56.400 0.029 0.000 0.907 278 E CB 0.034 29.701 29.700 -0.056 0.000 1.014 278 E HN 0.230 nan 8.360 nan 0.000 0.427 279 P HA 0.008 nan 4.420 nan 0.000 0.264 279 P C 0.789 178.135 177.300 0.077 0.000 1.193 279 P CA 0.123 63.265 63.100 0.069 0.000 0.763 279 P CB 0.383 32.098 31.700 0.025 0.000 0.810 280 I N 3.446 124.095 120.570 0.133 0.000 2.236 280 I HA -0.373 3.797 4.170 0.000 0.000 0.249 280 I C 1.773 177.868 176.117 -0.037 0.000 1.102 280 I CA 1.890 63.206 61.300 0.028 0.000 1.365 280 I CB -0.181 37.865 38.000 0.077 0.000 1.051 280 I HN 0.399 nan 8.210 nan 0.000 0.420 281 A N 0.058 122.877 122.820 -0.001 0.000 2.084 281 A HA -0.209 4.111 4.320 0.000 0.000 0.221 281 A C 1.948 179.513 177.584 -0.033 0.000 1.161 281 A CA 1.462 53.493 52.037 -0.011 0.000 0.653 281 A CB -0.347 18.648 19.000 -0.007 0.000 0.802 281 A HN 0.346 nan 8.150 nan 0.000 0.457 282 K N -0.433 119.937 120.400 -0.051 0.000 2.404 282 K HA 0.300 4.620 4.320 0.000 0.000 0.194 282 K C 1.104 177.642 176.600 -0.103 0.000 1.023 282 K CA 0.136 56.380 56.287 -0.071 0.000 1.094 282 K CB -0.080 32.380 32.500 -0.067 0.000 0.841 282 K HN 0.549 nan 8.250 nan 0.000 0.523 283 L N 0.463 121.610 121.223 -0.126 0.000 2.492 283 L HA 0.024 4.364 4.340 0.000 0.000 0.223 283 L C -0.029 176.810 176.870 -0.051 0.000 1.132 283 L CA 0.235 54.992 54.840 -0.137 0.000 0.850 283 L CB -0.459 41.464 42.059 -0.226 0.000 0.966 283 L HN 0.241 nan 8.230 nan 0.000 0.454 284 E N 0.112 120.290 120.200 -0.037 0.000 2.228 284 E HA -0.224 4.126 4.350 0.000 0.000 0.213 284 E C 0.368 176.984 176.600 0.027 0.000 1.282 284 E CA 0.086 56.492 56.400 0.009 0.000 0.707 284 E CB -1.019 28.694 29.700 0.022 0.000 1.150 284 E HN 0.511 nan 8.360 nan 0.000 0.362 285 A N 1.553 124.375 122.820 0.004 0.000 2.445 285 A HA 0.378 4.698 4.320 0.000 0.000 0.242 285 A C -1.499 176.099 177.584 0.024 0.000 1.075 285 A CA -0.890 51.149 52.037 0.003 0.000 0.777 285 A CB 0.238 19.229 19.000 -0.016 0.000 1.013 285 A HN 0.103 nan 8.150 nan 0.000 0.493 286 P HA 0.145 nan 4.420 nan 0.000 0.274 286 P C -0.905 176.414 177.300 0.031 0.000 1.237 286 P CA -0.293 62.813 63.100 0.009 0.000 0.793 286 P CB 0.635 32.323 31.700 -0.021 0.000 0.977 287 Q N 0.812 120.629 119.800 0.028 0.000 2.296 287 Q HA 0.485 4.825 4.340 0.000 0.000 0.257 287 Q C -1.410 174.610 176.000 0.034 0.000 0.942 287 Q CA -0.495 55.334 55.803 0.043 0.000 0.939 287 Q CB 0.773 29.529 28.738 0.030 0.000 1.198 287 Q HN 0.252 nan 8.270 nan 0.000 0.429 288 V N 3.728 123.674 119.914 0.054 0.000 2.789 288 V HA 0.549 4.669 4.120 0.000 0.000 0.311 288 V C -0.651 175.478 176.094 0.058 0.000 1.073 288 V CA -0.381 61.943 62.300 0.040 0.000 0.921 288 V CB 2.514 34.352 31.823 0.025 0.000 1.009 288 V HN 1.056 nan 8.190 nan 0.000 0.426 289 S N 5.130 120.856 115.700 0.044 0.000 2.600 289 S HA 0.714 5.184 4.470 0.000 0.000 0.265 289 S C 0.387 175.021 174.600 0.057 0.000 1.325 289 S CA 0.020 58.251 58.200 0.053 0.000 1.002 289 S CB 1.230 64.454 63.200 0.040 0.000 0.921 289 S HN 1.787 nan 8.310 nan 0.000 0.554 290 A N 1.678 124.536 122.820 0.063 0.000 2.531 290 A HA 0.419 4.739 4.320 0.000 0.000 0.236 290 A C 0.686 178.291 177.584 0.034 0.000 1.062 290 A CA -0.244 51.823 52.037 0.049 0.000 0.760 290 A CB -0.659 18.365 19.000 0.040 0.000 0.995 290 A HN 0.829 nan 8.150 nan 0.000 0.501 291 T N 2.470 117.040 114.554 0.026 0.000 2.794 291 T HA 0.454 4.804 4.350 0.000 0.000 0.296 291 T C 0.831 175.544 174.700 0.021 0.000 0.949 291 T CA 0.443 62.557 62.100 0.024 0.000 1.101 291 T CB 0.407 69.288 68.868 0.021 0.000 0.905 291 T HN 0.941 nan 8.240 nan 0.000 0.516 292 T N -0.997 113.573 114.554 0.026 0.000 2.936 292 T HA 0.394 4.744 4.350 0.000 0.000 0.282 292 T C 1.812 176.529 174.700 0.029 0.000 1.003 292 T CA -0.492 61.623 62.100 0.024 0.000 1.005 292 T CB 0.968 69.850 68.868 0.023 0.000 1.097 292 T HN 0.330 nan 8.240 nan 0.000 0.532 293 V N -0.764 119.166 119.914 0.026 0.000 2.515 293 V HA -0.061 4.059 4.120 0.000 0.000 0.250 293 V C 2.401 178.518 176.094 0.038 0.000 1.058 293 V CA 1.785 64.103 62.300 0.030 0.000 1.064 293 V CB -1.601 30.237 31.823 0.025 0.000 0.675 293 V HN 0.848 nan 8.190 nan 0.000 0.461 294 S N 0.273 115.994 115.700 0.035 0.000 2.406 294 S HA -0.102 4.368 4.470 0.000 0.000 0.228 294 S C 1.878 176.520 174.600 0.071 0.000 1.020 294 S CA 1.602 59.826 58.200 0.041 0.000 0.965 294 S CB -0.306 62.906 63.200 0.021 0.000 0.798 294 S HN 0.787 nan 8.310 nan 0.000 0.488 295 E N 1.095 121.336 120.200 0.067 0.000 2.152 295 E HA -0.066 4.285 4.350 0.000 0.000 0.192 295 E C 1.912 178.572 176.600 0.100 0.000 0.983 295 E CA 0.722 57.182 56.400 0.099 0.000 0.818 295 E CB -0.021 29.719 29.700 0.066 0.000 0.758 295 E HN 0.442 nan 8.360 nan 0.000 0.467 296 K N 0.660 121.100 120.400 0.067 0.000 2.167 296 K HA -0.120 4.200 4.320 0.000 0.000 0.203 296 K C 2.062 178.698 176.600 0.059 0.000 1.052 296 K CA 0.894 57.212 56.287 0.052 0.000 0.956 296 K CB 0.074 32.599 32.500 0.043 0.000 0.735 296 K HN -0.053 nan 8.250 nan 0.000 0.451 297 E N 0.944 121.188 120.200 0.073 0.000 2.072 297 E HA -0.219 4.131 4.350 0.000 0.000 0.191 297 E C 1.938 178.603 176.600 0.108 0.000 0.985 297 E CA 1.414 57.859 56.400 0.075 0.000 0.801 297 E CB -0.121 29.619 29.700 0.067 0.000 0.750 297 E HN 0.304 nan 8.360 nan 0.000 0.452 298 H N -0.079 119.002 119.070 0.018 0.000 2.321 298 H HA 0.051 4.607 4.556 0.000 0.000 0.300 298 H C 1.764 177.105 175.328 0.022 0.000 1.087 298 H CA 2.312 58.370 56.048 0.016 0.000 1.319 298 H CB -0.666 29.102 29.762 0.010 0.000 1.379 298 H HN 0.205 nan 8.280 nan 0.000 0.501 299 A N -0.559 122.201 122.820 -0.101 0.000 1.940 299 A HA -0.205 4.115 4.320 0.000 0.000 0.219 299 A C 2.534 180.075 177.584 -0.071 0.000 1.176 299 A CA 2.266 54.213 52.037 -0.150 0.000 0.631 299 A CB -1.132 17.833 19.000 -0.058 0.000 0.814 299 A HN 0.593 nan 8.150 nan 0.000 0.446 300 T N -0.276 114.274 114.554 -0.008 0.000 2.788 300 T HA -0.118 4.233 4.350 0.000 0.000 0.268 300 T C 2.059 176.767 174.700 0.013 0.000 1.044 300 T CA 1.344 63.458 62.100 0.022 0.000 1.139 300 T CB -0.211 68.680 68.868 0.038 0.000 0.867 300 T HN 0.386 nan 8.240 nan 0.000 0.454 301 R N 1.021 121.524 120.500 0.005 0.000 2.092 301 R HA 0.142 4.482 4.340 0.000 0.000 0.231 301 R C 2.436 178.729 176.300 -0.012 0.000 1.119 301 R CA 0.750 56.859 56.100 0.016 0.000 0.970 301 R CB -1.155 29.181 30.300 0.060 0.000 0.864 301 R HN 0.409 nan 8.270 nan 0.000 0.440 302 L N 0.468 121.644 121.223 -0.077 0.000 2.046 302 L HA -0.129 4.211 4.340 0.000 0.000 0.208 302 L C 2.468 179.333 176.870 -0.009 0.000 1.077 302 L CA 1.001 55.798 54.840 -0.072 0.000 0.747 302 L CB -0.499 41.465 42.059 -0.159 0.000 0.896 302 L HN 0.096 nan 8.230 nan 0.000 0.432 303 L N -0.437 120.795 121.223 0.016 0.000 2.079 303 L HA -0.241 4.099 4.340 0.000 0.000 0.210 303 L C 2.585 179.479 176.870 0.040 0.000 1.081 303 L CA 1.392 56.271 54.840 0.064 0.000 0.752 303 L CB -0.458 41.661 42.059 0.100 0.000 0.896 303 L HN 0.336 nan 8.230 nan 0.000 0.433 304 E N -0.387 119.828 120.200 0.026 0.000 2.047 304 E HA -0.256 4.094 4.350 0.000 0.000 0.191 304 E C 2.200 178.806 176.600 0.012 0.000 0.987 304 E CA 1.093 57.504 56.400 0.019 0.000 0.799 304 E CB -0.137 29.574 29.700 0.019 0.000 0.752 304 E HN 0.558 nan 8.360 nan 0.000 0.449 305 Q N 0.224 120.031 119.800 0.010 0.000 2.181 305 Q HA -0.133 4.207 4.340 0.000 0.000 0.205 305 Q C 2.029 178.029 176.000 0.000 0.000 0.980 305 Q CA 1.322 57.129 55.803 0.007 0.000 0.862 305 Q CB -0.136 28.608 28.738 0.010 0.000 0.905 305 Q HN 0.213 nan 8.270 nan 0.000 0.429 306 A N -0.137 122.684 122.820 0.001 0.000 2.206 306 A HA 0.221 4.541 4.320 0.000 0.000 0.211 306 A C 1.549 179.120 177.584 -0.021 0.000 1.158 306 A CA 0.861 52.890 52.037 -0.013 0.000 0.761 306 A CB -0.336 18.658 19.000 -0.010 0.000 0.801 306 A HN 0.483 nan 8.150 nan 0.000 0.473 307 G N -1.572 107.222 108.800 -0.009 0.000 2.143 307 G HA2 -0.293 3.667 3.960 0.000 0.000 0.249 307 G HA3 -0.293 3.667 3.960 0.000 0.000 0.249 307 G C 0.654 175.550 174.900 -0.007 0.000 0.981 307 G CA 0.557 45.648 45.100 -0.014 0.000 0.665 307 G HN 0.428 nan 8.290 nan 0.000 0.528 308 M N -0.736 118.872 119.600 0.014 0.000 2.495 308 M HA 0.315 4.795 4.480 0.000 0.000 0.237 308 M C 1.005 177.317 176.300 0.019 0.000 1.131 308 M CA 0.801 56.120 55.300 0.031 0.000 1.032 308 M CB 0.467 33.118 32.600 0.086 0.000 1.513 308 M HN 0.281 nan 8.290 nan 0.000 0.488 309 K N 0.000 120.409 120.400 0.015 0.000 2.780 309 K HA 0.000 4.320 4.320 0.000 0.000 0.191 309 K CA 0.000 56.294 56.287 0.012 0.000 0.838 309 K CB 0.000 32.516 32.500 0.027 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543