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 1wb3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFKNINLGI FGHIDHGKTT LSKVLTEIAX XXXXXXXPES QKRGITIDIG DATA SEQUENCE FSAFKLENYR ITLVDAPGHA DLIRAVVSAA DIIDLALIVV DAKEGPKTQT DATA SEQUENCE GEHMLILDHF NIPIIVVITK SDNAGTEEIK RTEMIMKSIL QSTHNLKNSS DATA SEQUENCE IIPISAKTGF GVDELKNLII TTLNNAEIIR NTESYFKMPL DHAFPIKGAG DATA SEQUENCE TVVTGTINKG IVKVGDELKV LPINMSTKVR SIQYFKESVM EAKAGDRVGM DATA SEQUENCE AIQGVDAKQI YRGXILTSKD TKLQTVDKIV AKIKISDIFK YNLTPKMKVH DATA SEQUENCE LNVGMLIVPA VAVPFKKVTF GKTEENIILN EVISGNEXYX AFELEEKVLA DATA SEQUENCE EVGDRVLITR LDLPPTTLRI XGHGLIEEFK PIKDLNIKK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.015 176.300 -0.474 0.000 1.140 1 M CA 0.000 55.119 55.300 -0.302 0.000 0.988 1 M CB 0.000 32.329 32.600 -0.451 0.000 1.302 2 D N 0.852 120.848 120.400 -0.674 0.000 2.295 2 D HA 0.577 5.218 4.640 0.002 0.000 0.248 2 D C -1.908 173.874 176.300 -0.863 0.000 1.154 2 D CA 0.465 54.135 54.000 -0.550 0.000 0.857 2 D CB 0.615 41.188 40.800 -0.378 0.000 1.117 2 D HN 0.279 nan 8.370 nan 0.000 0.468 3 F N 2.065 121.932 119.950 -0.138 0.000 2.631 3 F HA 0.376 4.905 4.527 0.002 0.000 0.308 3 F C 0.231 175.938 175.800 -0.154 0.000 1.097 3 F CA -0.953 56.950 58.000 -0.162 0.000 0.952 3 F CB 1.711 40.614 39.000 -0.161 0.000 1.307 3 F HN 0.002 nan 8.300 nan 0.000 0.450 4 K N 1.672 122.132 120.400 0.099 0.000 2.316 4 K HA 0.436 4.757 4.320 0.002 0.000 0.251 4 K C -1.195 175.466 176.600 0.102 0.000 0.934 4 K CA -0.795 55.517 56.287 0.041 0.000 0.802 4 K CB 1.986 34.471 32.500 -0.026 0.000 1.171 4 K HN 0.523 nan 8.250 nan 0.000 0.426 5 N N 3.297 122.051 118.700 0.090 0.000 2.426 5 N HA 0.316 5.058 4.740 0.002 0.000 0.257 5 N C -0.284 175.307 175.510 0.136 0.000 1.002 5 N CA -0.378 52.754 53.050 0.137 0.000 0.942 5 N CB 1.087 39.634 38.487 0.101 0.000 1.112 5 N HN 0.323 nan 8.380 nan 0.000 0.499 6 I N 1.562 122.218 120.570 0.143 0.000 2.740 6 I HA 0.360 4.531 4.170 0.002 0.000 0.303 6 I C -0.112 176.037 176.117 0.053 0.000 1.044 6 I CA -0.739 60.622 61.300 0.102 0.000 1.064 6 I CB 1.746 39.812 38.000 0.110 0.000 1.249 6 I HN 0.254 nan 8.210 nan 0.000 0.433 7 N N 5.361 124.091 118.700 0.051 0.000 2.531 7 N HA 0.390 5.131 4.740 0.002 0.000 0.268 7 N C -1.074 174.480 175.510 0.073 0.000 1.023 7 N CA -0.325 52.749 53.050 0.040 0.000 0.896 7 N CB 2.678 41.191 38.487 0.044 0.000 1.233 7 N HN 0.494 nan 8.380 nan 0.000 0.512 8 L N 1.322 122.593 121.223 0.080 0.000 2.282 8 L HA 0.629 4.970 4.340 0.002 0.000 0.288 8 L C 0.292 177.261 176.870 0.164 0.000 1.033 8 L CA -0.655 54.267 54.840 0.136 0.000 0.807 8 L CB 1.061 43.219 42.059 0.165 0.000 1.209 8 L HN 0.474 nan 8.230 nan 0.000 0.423 9 G N 5.278 114.248 108.800 0.283 0.000 2.422 9 G HA2 0.508 4.469 3.960 0.002 0.000 0.317 9 G HA3 0.508 4.469 3.960 0.002 0.000 0.317 9 G C -0.843 174.246 174.900 0.316 0.000 1.210 9 G CA -0.505 44.786 45.100 0.319 0.000 0.930 9 G HN 0.421 nan 8.290 nan 0.000 0.468 10 I N 2.079 122.618 120.570 -0.051 0.000 2.496 10 I HA 0.444 4.615 4.170 0.002 0.000 0.285 10 I C -0.318 175.675 176.117 -0.207 0.000 1.080 10 I CA 0.188 61.495 61.300 0.012 0.000 1.404 10 I CB 0.448 38.428 38.000 -0.032 0.000 1.403 10 I HN 0.302 nan 8.210 nan 0.000 0.539 11 F N 2.868 122.889 119.950 0.120 0.000 2.691 11 F HA 0.894 5.423 4.527 0.003 0.000 0.334 11 F C 0.664 176.527 175.800 0.106 0.000 1.107 11 F CA -0.590 57.544 58.000 0.223 0.000 0.991 11 F CB 1.479 40.698 39.000 0.364 0.000 1.400 11 F HN 0.596 nan 8.300 nan 0.000 0.503 12 G N -0.312 108.597 108.800 0.183 0.000 2.381 12 G HA2 0.138 4.099 3.960 0.002 0.000 0.672 12 G HA3 0.138 4.099 3.960 0.002 0.000 0.672 12 G C -1.716 173.119 174.900 -0.108 0.000 1.324 12 G CA -1.142 43.916 45.100 -0.069 0.000 0.975 12 G HN 1.017 nan 8.290 nan 0.000 0.593 13 H N -0.416 118.696 119.070 0.070 0.000 2.913 13 H HA 0.502 5.060 4.556 0.002 0.000 0.365 13 H C 1.109 176.443 175.328 0.010 0.000 1.155 13 H CA 0.766 56.858 56.048 0.073 0.000 1.417 13 H CB 0.507 30.369 29.762 0.167 0.000 1.386 13 H HN 0.707 nan 8.280 nan 0.000 0.614 14 I N 2.118 122.120 120.570 -0.946 0.000 2.764 14 I HA 0.022 4.193 4.170 0.002 0.000 0.294 14 I C 0.563 176.343 176.117 -0.561 0.000 1.045 14 I CA 0.578 61.544 61.300 -0.557 0.000 1.340 14 I CB 0.485 38.238 38.000 -0.412 0.000 1.436 14 I HN 1.026 nan 8.210 nan 0.000 0.567 15 D N 2.620 122.883 120.400 -0.229 0.000 2.911 15 D HA -0.240 4.402 4.640 0.002 0.000 0.199 15 D C -0.315 175.984 176.300 -0.001 0.000 1.041 15 D CA 1.623 55.547 54.000 -0.126 0.000 1.013 15 D CB -1.387 39.321 40.800 -0.153 0.000 1.093 15 D HN 0.860 nan 8.370 nan 0.000 0.431 16 H N -2.651 116.419 119.070 -0.001 0.000 2.866 16 H HA 0.542 5.100 4.556 0.002 0.000 0.287 16 H C 1.338 176.675 175.328 0.015 0.000 1.106 16 H CA -0.577 55.486 56.048 0.025 0.000 1.396 16 H CB 1.281 31.080 29.762 0.062 0.000 1.469 16 H HN 0.124 nan 8.280 nan 0.000 0.500 17 G N 3.568 112.446 108.800 0.130 0.000 2.900 17 G HA2 -0.447 3.514 3.960 0.002 0.000 0.223 17 G HA3 -0.447 3.514 3.960 0.002 0.000 0.223 17 G C 1.160 176.082 174.900 0.038 0.000 1.293 17 G CA 0.471 45.606 45.100 0.057 0.000 0.792 17 G HN 0.573 nan 8.290 nan 0.000 0.527 18 K N -0.467 119.962 120.400 0.048 0.000 2.312 18 K HA -0.261 4.060 4.320 0.002 0.000 0.230 18 K C 2.380 178.984 176.600 0.006 0.000 0.775 18 K CA 2.732 59.034 56.287 0.025 0.000 0.954 18 K CB -1.154 31.362 32.500 0.026 0.000 0.501 18 K HN 0.383 nan 8.250 nan 0.000 0.853 19 T N 0.596 115.149 114.554 -0.001 0.000 2.635 19 T HA -0.278 4.074 4.350 0.002 0.000 0.265 19 T C 1.798 176.494 174.700 -0.006 0.000 1.058 19 T CA 2.533 64.629 62.100 -0.006 0.000 1.162 19 T CB -0.704 68.160 68.868 -0.006 0.000 0.859 19 T HN 0.472 nan 8.240 nan 0.000 0.449 20 T N 2.205 116.758 114.554 -0.002 0.000 2.597 20 T HA -0.198 4.153 4.350 0.002 0.000 0.267 20 T C 1.788 176.478 174.700 -0.017 0.000 1.053 20 T CA 1.617 63.713 62.100 -0.006 0.000 1.165 20 T CB -0.825 68.043 68.868 0.000 0.000 0.863 20 T HN 0.199 nan 8.240 nan 0.000 0.427 21 L N 1.160 122.372 121.223 -0.018 0.000 2.054 21 L HA -0.227 4.114 4.340 0.002 0.000 0.220 21 L C 2.459 179.300 176.870 -0.049 0.000 1.081 21 L CA 1.930 56.749 54.840 -0.035 0.000 0.780 21 L CB -1.018 41.027 42.059 -0.023 0.000 0.893 21 L HN 0.204 nan 8.230 nan 0.000 0.438 22 S N -0.557 115.127 115.700 -0.026 0.000 2.404 22 S HA -0.213 4.259 4.470 0.002 0.000 0.216 22 S C 1.772 176.357 174.600 -0.025 0.000 1.039 22 S CA 1.420 59.611 58.200 -0.016 0.000 1.062 22 S CB -0.398 62.802 63.200 0.001 0.000 1.046 22 S HN 0.390 nan 8.310 nan 0.000 0.415 23 K N 1.021 121.411 120.400 -0.016 0.000 2.044 23 K HA -0.208 4.113 4.320 0.002 0.000 0.224 23 K C 2.108 178.688 176.600 -0.034 0.000 1.056 23 K CA 1.596 57.873 56.287 -0.017 0.000 0.962 23 K CB -1.649 30.843 32.500 -0.014 0.000 0.730 23 K HN 0.298 nan 8.250 nan 0.000 0.453 24 V N 2.233 122.120 119.914 -0.044 0.000 2.254 24 V HA -0.319 3.803 4.120 0.002 0.000 0.242 24 V C 2.658 178.683 176.094 -0.114 0.000 1.024 24 V CA 2.275 64.537 62.300 -0.065 0.000 1.009 24 V CB -0.887 30.897 31.823 -0.064 0.000 0.653 24 V HN 0.291 nan 8.190 nan 0.000 0.474 25 L N -0.432 120.685 121.223 -0.177 0.000 2.143 25 L HA -0.368 3.974 4.340 0.002 0.000 0.231 25 L C 2.381 179.022 176.870 -0.382 0.000 1.106 25 L CA 2.379 56.999 54.840 -0.368 0.000 0.827 25 L CB -1.506 40.282 42.059 -0.452 0.000 0.915 25 L HN 0.565 nan 8.230 nan 0.000 0.448 26 T N -0.815 113.640 114.554 -0.164 0.000 2.458 26 T HA -0.202 4.149 4.350 0.002 0.000 0.220 26 T C 1.606 176.307 174.700 0.001 0.000 1.428 26 T CA 1.320 63.427 62.100 0.012 0.000 1.487 26 T CB -0.373 68.523 68.868 0.046 0.000 0.919 26 T HN 0.332 nan 8.240 nan 0.000 0.379 27 E N 1.359 121.560 120.200 0.002 0.000 2.113 27 E HA -0.165 4.187 4.350 0.002 0.000 0.210 27 E C 2.149 178.744 176.600 -0.008 0.000 1.040 27 E CA 0.996 57.399 56.400 0.004 0.000 0.847 27 E CB -0.819 28.878 29.700 -0.004 0.000 0.755 27 E HN 0.436 nan 8.360 nan 0.000 0.459 28 I N 1.061 121.608 120.570 -0.038 0.000 2.848 28 I HA -0.205 3.966 4.170 0.002 0.000 0.271 28 I C 1.310 177.403 176.117 -0.040 0.000 1.248 28 I CA 0.728 61.999 61.300 -0.048 0.000 1.442 28 I CB -1.956 35.996 38.000 -0.079 0.000 1.110 28 I HN -0.087 nan 8.210 nan 0.000 0.479 39 E N 0.988 121.186 120.200 -0.002 0.000 2.271 39 E HA 0.158 4.509 4.350 0.002 0.000 0.255 39 E C 1.288 177.885 176.600 -0.006 0.000 1.177 39 E CA 0.550 56.948 56.400 -0.004 0.000 0.946 39 E CB 0.280 29.977 29.700 -0.004 0.000 1.009 39 E HN 0.508 nan 8.360 nan 0.000 0.451 40 S N 3.543 119.239 115.700 -0.006 0.000 2.570 40 S HA -0.482 3.989 4.470 0.002 0.000 0.328 40 S C 1.590 176.185 174.600 -0.008 0.000 1.282 40 S CA 1.978 60.174 58.200 -0.007 0.000 1.204 40 S CB -0.431 62.764 63.200 -0.008 0.000 1.271 40 S HN 0.682 nan 8.310 nan 0.000 0.449 41 Q N 0.948 120.742 119.800 -0.009 0.000 2.364 41 Q HA 0.068 4.409 4.340 0.002 0.000 0.207 41 Q C 2.304 178.297 176.000 -0.012 0.000 0.970 41 Q CA 0.755 56.551 55.803 -0.011 0.000 0.888 41 Q CB -0.173 28.558 28.738 -0.011 0.000 0.951 41 Q HN 0.652 nan 8.270 nan 0.000 0.469 42 K N 0.769 121.163 120.400 -0.010 0.000 2.113 42 K HA -0.226 4.095 4.320 0.002 0.000 0.208 42 K C 2.008 178.601 176.600 -0.011 0.000 1.047 42 K CA 1.698 57.980 56.287 -0.010 0.000 0.928 42 K CB -0.111 32.385 32.500 -0.008 0.000 0.716 42 K HN 0.264 nan 8.250 nan 0.000 0.446 43 R N 0.442 120.935 120.500 -0.010 0.000 2.237 43 R HA 0.006 4.347 4.340 0.002 0.000 0.219 43 R C 1.161 177.453 176.300 -0.013 0.000 1.080 43 R CA 0.826 56.920 56.100 -0.010 0.000 0.995 43 R CB -0.491 29.803 30.300 -0.009 0.000 0.875 43 R HN -0.008 nan 8.270 nan 0.000 0.462 44 G N 0.567 109.358 108.800 -0.015 0.000 2.683 44 G HA2 0.242 4.203 3.960 0.002 0.000 0.260 44 G HA3 0.242 4.203 3.960 0.002 0.000 0.260 44 G C 0.449 175.335 174.900 -0.023 0.000 1.238 44 G CA -0.539 44.550 45.100 -0.019 0.000 0.934 44 G HN 0.118 nan 8.290 nan 0.000 0.534 45 I N -1.303 119.250 120.570 -0.029 0.000 4.530 45 I HA 0.087 4.258 4.170 0.002 0.000 0.318 45 I C 1.624 177.714 176.117 -0.044 0.000 1.257 45 I CA 0.355 61.635 61.300 -0.034 0.000 1.301 45 I CB -0.351 37.630 38.000 -0.033 0.000 1.297 45 I HN 0.477 nan 8.210 nan 0.000 0.451 46 T N 4.973 119.496 114.554 -0.052 0.000 2.946 46 T HA 0.110 4.461 4.350 0.002 0.000 0.312 46 T C 0.767 175.421 174.700 -0.077 0.000 1.066 46 T CA -0.329 61.729 62.100 -0.071 0.000 1.138 46 T CB 0.138 68.961 68.868 -0.075 0.000 1.014 46 T HN 0.146 nan 8.240 nan 0.000 0.544 47 I N 2.178 122.687 120.570 -0.102 0.000 3.161 47 I HA 0.248 4.420 4.170 0.002 0.000 0.284 47 I C 0.357 176.408 176.117 -0.110 0.000 1.252 47 I CA -0.262 60.972 61.300 -0.109 0.000 1.374 47 I CB -0.141 37.766 38.000 -0.155 0.000 1.359 47 I HN 0.588 nan 8.210 nan 0.000 0.606 48 D N 3.609 123.957 120.400 -0.087 0.000 2.683 48 D HA 0.251 4.892 4.640 0.002 0.000 0.309 48 D C 1.015 177.256 176.300 -0.099 0.000 1.238 48 D CA -0.469 53.491 54.000 -0.067 0.000 0.936 48 D CB -0.060 40.733 40.800 -0.011 0.000 1.001 48 D HN 0.419 nan 8.370 nan 0.000 0.505 49 I N 1.080 121.468 120.570 -0.302 0.000 3.010 49 I HA 0.057 4.228 4.170 0.002 0.000 0.271 49 I C 1.430 177.389 176.117 -0.264 0.000 1.293 49 I CA 1.035 61.887 61.300 -0.747 0.000 1.452 49 I CB -1.213 36.227 38.000 -0.933 0.000 1.082 49 I HN 0.619 nan 8.210 nan 0.000 0.484 50 G N 0.966 109.822 108.800 0.095 0.000 2.392 50 G HA2 -0.241 3.720 3.960 0.002 0.000 0.215 50 G HA3 -0.241 3.720 3.960 0.002 0.000 0.215 50 G C -0.054 175.154 174.900 0.515 0.000 1.097 50 G CA -0.557 44.723 45.100 0.301 0.000 0.840 50 G HN 0.168 nan 8.290 nan 0.000 0.492 51 F N 0.776 120.647 119.950 -0.130 0.000 2.815 51 F HA 0.364 4.892 4.527 0.002 0.000 0.335 51 F C 1.135 176.804 175.800 -0.218 0.000 1.179 51 F CA -1.109 56.781 58.000 -0.184 0.000 1.204 51 F CB 0.616 39.497 39.000 -0.198 0.000 1.050 51 F HN 0.120 nan 8.300 nan 0.000 0.510 52 S N 2.126 117.831 115.700 0.008 0.000 2.519 52 S HA 0.519 4.990 4.470 0.002 0.000 0.320 52 S C 0.503 175.052 174.600 -0.085 0.000 1.179 52 S CA -0.023 58.163 58.200 -0.023 0.000 1.173 52 S CB -0.288 62.926 63.200 0.023 0.000 1.224 52 S HN 0.333 nan 8.310 nan 0.000 0.542 53 A N 3.386 126.084 122.820 -0.204 0.000 2.380 53 A HA 0.942 5.263 4.320 0.002 0.000 0.315 53 A C -0.650 176.831 177.584 -0.173 0.000 1.101 53 A CA -0.898 50.906 52.037 -0.388 0.000 0.771 53 A CB 1.022 19.433 19.000 -0.981 0.000 1.287 53 A HN 0.736 nan 8.150 nan 0.000 0.436 54 F N -0.918 118.991 119.950 -0.069 0.000 2.601 54 F HA 0.766 5.294 4.527 0.002 0.000 0.309 54 F C -0.704 175.193 175.800 0.161 0.000 1.089 54 F CA -1.271 56.756 58.000 0.045 0.000 0.940 54 F CB 1.681 40.693 39.000 0.021 0.000 1.273 54 F HN 0.408 nan 8.300 nan 0.000 0.450 55 K N 2.835 123.406 120.400 0.286 0.000 2.284 55 K HA 0.557 4.879 4.320 0.002 0.000 0.287 55 K C -1.568 175.224 176.600 0.321 0.000 1.081 55 K CA -0.376 56.023 56.287 0.187 0.000 0.910 55 K CB 0.716 33.276 32.500 0.100 0.000 1.088 55 K HN 0.751 nan 8.250 nan 0.000 0.478 56 L N 4.009 125.434 121.223 0.337 0.000 2.307 56 L HA 0.297 4.638 4.340 0.002 0.000 0.284 56 L C -0.415 176.652 176.870 0.328 0.000 1.023 56 L CA -0.254 54.809 54.840 0.372 0.000 0.810 56 L CB 1.427 43.762 42.059 0.461 0.000 1.231 56 L HN 0.753 nan 8.230 nan 0.000 0.423 57 E N 5.066 125.426 120.200 0.265 0.000 3.661 57 E HA -0.301 4.050 4.350 0.002 0.000 0.262 57 E C -0.036 176.745 176.600 0.303 0.000 0.817 57 E CA 0.604 57.150 56.400 0.243 0.000 0.977 57 E CB -0.230 29.579 29.700 0.182 0.000 0.854 57 E HN 0.793 nan 8.360 nan 0.000 0.566 58 N N 3.487 122.331 118.700 0.241 0.000 2.725 58 N HA -0.265 4.476 4.740 0.002 0.000 0.251 58 N C -2.008 173.486 175.510 -0.027 0.000 1.031 58 N CA 1.327 54.429 53.050 0.087 0.000 0.720 58 N CB -1.514 36.917 38.487 -0.093 0.000 0.930 58 N HN 0.528 nan 8.380 nan 0.000 0.543 59 Y N -1.021 119.430 120.300 0.252 0.000 2.409 59 Y HA 0.315 4.866 4.550 0.002 0.000 0.321 59 Y C 0.130 176.044 175.900 0.024 0.000 1.209 59 Y CA -0.894 57.290 58.100 0.141 0.000 1.086 59 Y CB 1.180 39.704 38.460 0.108 0.000 1.320 59 Y HN -0.072 nan 8.280 nan 0.000 0.440 60 R N 3.461 124.018 120.500 0.096 0.000 2.338 60 R HA 0.750 5.091 4.340 0.002 0.000 0.317 60 R C -1.618 174.716 176.300 0.057 0.000 0.968 60 R CA -0.854 55.209 56.100 -0.062 0.000 0.849 60 R CB 1.210 31.260 30.300 -0.417 0.000 1.128 60 R HN 0.441 nan 8.270 nan 0.000 0.448 61 I N 1.479 121.950 120.570 -0.164 0.000 2.466 61 I HA 0.226 4.398 4.170 0.002 0.000 0.289 61 I C 0.024 175.826 176.117 -0.525 0.000 1.026 61 I CA -0.646 60.414 61.300 -0.400 0.000 1.078 61 I CB 2.112 39.680 38.000 -0.720 0.000 1.249 61 I HN 0.505 nan 8.210 nan 0.000 0.429 62 T N 4.316 118.696 114.554 -0.290 0.000 2.842 62 T HA 0.751 5.103 4.350 0.002 0.000 0.308 62 T C -0.383 174.221 174.700 -0.160 0.000 1.041 62 T CA -0.820 61.089 62.100 -0.318 0.000 0.964 62 T CB 0.354 69.003 68.868 -0.365 0.000 0.972 62 T HN 0.355 nan 8.240 nan 0.000 0.460 63 L N 1.995 123.169 121.223 -0.081 0.000 2.349 63 L HA 0.703 5.044 4.340 0.002 0.000 0.275 63 L C 0.312 177.179 176.870 -0.005 0.000 1.115 63 L CA -1.095 53.754 54.840 0.014 0.000 0.820 63 L CB 0.565 42.694 42.059 0.116 0.000 1.135 63 L HN 0.440 nan 8.230 nan 0.000 0.445 64 V N 3.024 122.944 119.914 0.010 0.000 2.270 64 V HA 0.360 4.481 4.120 0.002 0.000 0.263 64 V C -0.706 175.342 176.094 -0.076 0.000 1.066 64 V CA -0.240 62.056 62.300 -0.006 0.000 0.857 64 V CB 0.322 32.165 31.823 0.034 0.000 1.099 64 V HN 1.014 nan 8.190 nan 0.000 0.476 65 D N 6.090 126.444 120.400 -0.077 0.000 2.168 65 D HA 0.675 5.317 4.640 0.002 0.000 0.246 65 D C -0.314 175.921 176.300 -0.108 0.000 1.050 65 D CA -0.134 53.781 54.000 -0.142 0.000 0.857 65 D CB 2.011 42.770 40.800 -0.070 0.000 1.169 65 D HN 0.656 nan 8.370 nan 0.000 0.453 66 A N 3.843 126.568 122.820 -0.158 0.000 2.343 66 A HA 0.681 5.002 4.320 0.002 0.000 0.316 66 A C -2.709 174.845 177.584 -0.049 0.000 1.104 66 A CA -1.536 50.453 52.037 -0.079 0.000 0.768 66 A CB 1.468 20.418 19.000 -0.085 0.000 1.213 66 A HN 0.555 nan 8.150 nan 0.000 0.456 67 P HA 0.548 nan 4.420 nan 0.000 0.301 67 P C 0.213 177.519 177.300 0.009 0.000 1.338 67 P CA 0.423 63.520 63.100 -0.005 0.000 0.834 67 P CB 1.484 33.184 31.700 0.000 0.000 0.967 68 G N 2.432 111.245 108.800 0.023 0.000 2.970 68 G HA2 -0.186 3.775 3.960 0.002 0.000 0.249 68 G HA3 -0.186 3.775 3.960 0.002 0.000 0.249 68 G C 0.423 175.387 174.900 0.107 0.000 1.113 68 G CA 0.169 45.298 45.100 0.049 0.000 1.119 68 G HN 0.720 nan 8.290 nan 0.000 0.552 69 H N 0.145 119.231 119.070 0.027 0.000 1.452 69 H HA -0.308 4.249 4.556 0.002 0.000 0.090 69 H C 2.884 178.259 175.328 0.077 0.000 1.082 69 H CA 5.074 61.176 56.048 0.090 0.000 1.901 69 H CB -0.820 28.991 29.762 0.082 0.000 2.257 69 H HN 1.908 nan 8.280 nan 0.000 0.961 70 A N 0.141 122.900 122.820 -0.102 0.000 1.827 70 A HA -0.452 3.870 4.320 0.002 0.000 0.262 70 A C 2.234 179.749 177.584 -0.115 0.000 2.408 70 A CA 3.621 55.584 52.037 -0.124 0.000 0.827 70 A CB -1.596 17.420 19.000 0.027 0.000 0.840 70 A HN 0.865 nan 8.150 nan 0.000 0.513 71 D N -0.504 119.868 120.400 -0.047 0.000 2.156 71 D HA -0.184 4.457 4.640 0.002 0.000 0.190 71 D C 1.651 177.917 176.300 -0.057 0.000 0.998 71 D CA 1.434 55.412 54.000 -0.036 0.000 0.842 71 D CB -0.998 39.791 40.800 -0.018 0.000 0.974 71 D HN 0.345 nan 8.370 nan 0.000 0.447 72 L N 0.064 121.248 121.223 -0.066 0.000 2.456 72 L HA -0.159 4.182 4.340 0.002 0.000 0.225 72 L C 1.658 178.472 176.870 -0.093 0.000 1.142 72 L CA 1.008 55.802 54.840 -0.078 0.000 0.796 72 L CB -0.600 41.420 42.059 -0.065 0.000 0.920 72 L HN -0.007 nan 8.230 nan 0.000 0.446 73 I N -0.986 119.482 120.570 -0.170 0.000 2.404 73 I HA -0.135 4.037 4.170 0.002 0.000 0.231 73 I C 2.488 178.561 176.117 -0.073 0.000 1.064 73 I CA 1.009 62.196 61.300 -0.188 0.000 1.383 73 I CB -0.721 37.126 38.000 -0.255 0.000 1.171 73 I HN 0.115 nan 8.210 nan 0.000 0.422 74 R N 0.798 121.272 120.500 -0.042 0.000 2.196 74 R HA -0.324 4.017 4.340 0.002 0.000 0.234 74 R C 2.181 178.502 176.300 0.035 0.000 1.113 74 R CA 2.108 58.214 56.100 0.010 0.000 0.899 74 R CB -1.438 28.869 30.300 0.012 0.000 0.863 74 R HN 0.466 nan 8.270 nan 0.000 0.430 75 A N 0.659 123.494 122.820 0.025 0.000 1.827 75 A HA -0.349 3.973 4.320 0.002 0.000 0.262 75 A C 2.388 180.027 177.584 0.092 0.000 2.408 75 A CA 3.078 55.144 52.037 0.048 0.000 0.827 75 A CB -1.544 17.471 19.000 0.026 0.000 0.840 75 A HN 0.227 nan 8.150 nan 0.000 0.513 76 V N -0.529 119.449 119.914 0.107 0.000 2.217 76 V HA -0.337 3.784 4.120 0.002 0.000 0.248 76 V C 2.408 178.626 176.094 0.207 0.000 1.050 76 V CA 2.323 64.716 62.300 0.155 0.000 1.007 76 V CB -1.395 30.465 31.823 0.061 0.000 0.639 76 V HN 0.496 nan 8.190 nan 0.000 0.452 77 V N 1.213 121.260 119.914 0.222 0.000 2.708 77 V HA -0.300 3.821 4.120 0.002 0.000 0.264 77 V C 2.522 178.734 176.094 0.196 0.000 1.124 77 V CA 2.261 64.767 62.300 0.343 0.000 1.138 77 V CB -1.522 30.439 31.823 0.230 0.000 0.706 77 V HN 0.803 nan 8.190 nan 0.000 0.493 78 S N 0.876 116.660 115.700 0.140 0.000 2.324 78 S HA 0.165 4.636 4.470 0.002 0.000 0.210 78 S C 1.673 176.329 174.600 0.093 0.000 1.027 78 S CA 0.579 58.839 58.200 0.100 0.000 0.945 78 S CB -0.291 62.959 63.200 0.083 0.000 0.908 78 S HN 0.611 nan 8.310 nan 0.000 0.496 79 A N 1.468 124.349 122.820 0.101 0.000 2.503 79 A HA 0.797 5.118 4.320 0.002 0.000 0.263 79 A C 1.705 179.345 177.584 0.093 0.000 1.360 79 A CA 0.501 52.590 52.037 0.087 0.000 0.969 79 A CB -1.379 17.670 19.000 0.081 0.000 1.000 79 A HN 0.834 nan 8.150 nan 0.000 0.530 80 A N 2.079 124.960 122.820 0.101 0.000 2.007 80 A HA -0.291 4.030 4.320 0.002 0.000 0.214 80 A C 1.673 179.288 177.584 0.053 0.000 1.302 80 A CA 1.952 54.049 52.037 0.100 0.000 0.770 80 A CB -0.972 17.982 19.000 -0.076 0.000 0.831 80 A HN 0.710 nan 8.150 nan 0.000 0.491 81 D N -0.391 120.009 120.400 -0.000 0.000 2.436 81 D HA -0.110 4.531 4.640 0.002 0.000 0.233 81 D C 1.033 177.348 176.300 0.025 0.000 1.028 81 D CA 0.879 54.881 54.000 0.004 0.000 0.988 81 D CB -0.325 40.467 40.800 -0.013 0.000 0.864 81 D HN 0.395 nan 8.370 nan 0.000 0.520 82 I N -0.069 120.527 120.570 0.044 0.000 3.565 82 I HA 0.099 4.270 4.170 0.002 0.000 0.287 82 I C 1.445 177.599 176.117 0.062 0.000 1.193 82 I CA -0.329 61.000 61.300 0.047 0.000 1.402 82 I CB -0.350 37.680 38.000 0.049 0.000 1.284 82 I HN -0.029 nan 8.210 nan 0.000 0.454 83 I N 4.395 125.014 120.570 0.082 0.000 2.906 83 I HA -0.151 4.020 4.170 0.002 0.000 0.312 83 I C 1.134 177.295 176.117 0.073 0.000 1.169 83 I CA 0.014 61.372 61.300 0.097 0.000 2.267 83 I CB -0.456 37.620 38.000 0.126 0.000 1.624 83 I HN 0.238 nan 8.210 nan 0.000 1.067 84 D N 3.699 124.138 120.400 0.064 0.000 2.149 84 D HA -0.153 4.489 4.640 0.002 0.000 0.198 84 D C 0.554 176.881 176.300 0.044 0.000 0.990 84 D CA 1.078 55.109 54.000 0.052 0.000 0.839 84 D CB 0.064 40.898 40.800 0.056 0.000 0.948 84 D HN 0.325 nan 8.370 nan 0.000 0.460 85 L N -0.705 120.552 121.223 0.056 0.000 2.639 85 L HA 0.594 4.936 4.340 0.002 0.000 0.264 85 L C -1.993 174.933 176.870 0.094 0.000 0.948 85 L CA -0.842 54.029 54.840 0.051 0.000 0.912 85 L CB 1.846 43.922 42.059 0.027 0.000 1.294 85 L HN 0.058 nan 8.230 nan 0.000 0.412 86 A N 5.072 127.944 122.820 0.086 0.000 2.319 86 A HA 0.802 5.123 4.320 0.002 0.000 0.310 86 A C -1.365 176.290 177.584 0.118 0.000 1.152 86 A CA -0.533 51.607 52.037 0.171 0.000 0.783 86 A CB 0.821 19.895 19.000 0.124 0.000 1.184 86 A HN 0.664 nan 8.150 nan 0.000 0.474 87 L N 1.849 123.168 121.223 0.159 0.000 2.307 87 L HA 0.702 5.043 4.340 0.002 0.000 0.282 87 L C -0.246 176.718 176.870 0.157 0.000 1.051 87 L CA -0.393 54.510 54.840 0.104 0.000 0.804 87 L CB 0.119 42.219 42.059 0.067 0.000 1.197 87 L HN 0.515 nan 8.230 nan 0.000 0.431 88 I N 2.659 123.293 120.570 0.107 0.000 2.428 88 I HA 0.553 4.725 4.170 0.002 0.000 0.296 88 I C -0.469 175.682 176.117 0.057 0.000 0.985 88 I CA -0.878 60.499 61.300 0.127 0.000 1.260 88 I CB 1.809 39.862 38.000 0.088 0.000 1.389 88 I HN 0.327 nan 8.210 nan 0.000 0.484 89 V N 6.460 126.399 119.914 0.042 0.000 2.531 89 V HA 0.409 4.530 4.120 0.002 0.000 0.301 89 V C -0.475 175.506 176.094 -0.189 0.000 1.034 89 V CA -0.711 61.560 62.300 -0.048 0.000 0.865 89 V CB 2.203 34.009 31.823 -0.029 0.000 0.995 89 V HN 0.502 nan 8.190 nan 0.000 0.424 90 V N 4.343 124.112 119.914 -0.243 0.000 2.531 90 V HA 0.498 4.619 4.120 0.002 0.000 0.301 90 V C -0.271 175.624 176.094 -0.332 0.000 1.034 90 V CA -0.534 61.520 62.300 -0.410 0.000 0.865 90 V CB 1.844 33.556 31.823 -0.185 0.000 0.995 90 V HN 0.991 nan 8.190 nan 0.000 0.424 91 D N 5.475 125.611 120.400 -0.440 0.000 2.520 91 D HA 0.096 4.738 4.640 0.002 0.000 0.243 91 D C 1.167 177.447 176.300 -0.033 0.000 1.160 91 D CA 0.837 54.783 54.000 -0.090 0.000 0.877 91 D CB 1.965 42.855 40.800 0.150 0.000 1.150 91 D HN 0.838 nan 8.370 nan 0.000 0.494 92 A N 6.758 129.571 122.820 -0.012 0.000 1.863 92 A HA -0.277 4.044 4.320 0.002 0.000 0.218 92 A C 2.030 179.620 177.584 0.011 0.000 1.233 92 A CA 1.409 53.448 52.037 0.003 0.000 0.655 92 A CB -0.370 18.642 19.000 0.020 0.000 0.839 92 A HN 0.675 nan 8.150 nan 0.000 0.454 93 K N -0.104 120.310 120.400 0.023 0.000 1.994 93 K HA -0.202 4.119 4.320 0.002 0.000 0.229 93 K C 1.760 178.375 176.600 0.025 0.000 1.007 93 K CA 1.726 58.027 56.287 0.025 0.000 1.072 93 K CB -1.133 31.386 32.500 0.031 0.000 0.735 93 K HN 0.831 nan 8.250 nan 0.000 0.461 94 E N 1.066 121.290 120.200 0.041 0.000 2.492 94 E HA -0.086 4.266 4.350 0.002 0.000 0.204 94 E C 1.052 177.670 176.600 0.031 0.000 1.073 94 E CA 0.559 56.982 56.400 0.038 0.000 0.887 94 E CB -0.515 29.218 29.700 0.056 0.000 0.813 94 E HN 0.449 nan 8.360 nan 0.000 0.562 95 G N 2.348 111.160 108.800 0.021 0.000 2.633 95 G HA2 -0.301 3.661 3.960 0.002 0.000 0.263 95 G HA3 -0.301 3.661 3.960 0.002 0.000 0.263 95 G C -2.241 172.661 174.900 0.003 0.000 1.310 95 G CA 0.067 45.165 45.100 -0.003 0.000 0.914 95 G HN 0.327 nan 8.290 nan 0.000 0.569 96 P HA 0.333 nan 4.420 nan 0.000 0.272 96 P C -0.357 176.932 177.300 -0.019 0.000 1.223 96 P CA 0.217 63.315 63.100 -0.004 0.000 0.784 96 P CB 1.485 33.178 31.700 -0.011 0.000 0.923 97 K N 1.170 121.542 120.400 -0.047 0.000 1.761 97 K HA 0.358 4.679 4.320 0.002 0.000 0.275 97 K C 1.482 178.022 176.600 -0.101 0.000 0.950 97 K CA -0.284 55.912 56.287 -0.151 0.000 0.951 97 K CB -0.766 31.466 32.500 -0.447 0.000 2.864 97 K HN 0.228 nan 8.250 nan 0.000 1.032 98 T N 1.735 116.210 114.554 -0.131 0.000 2.925 98 T HA -0.008 4.343 4.350 0.002 0.000 0.245 98 T C 1.815 176.517 174.700 0.004 0.000 1.025 98 T CA 1.016 63.090 62.100 -0.044 0.000 1.149 98 T CB 0.033 68.879 68.868 -0.037 0.000 0.866 98 T HN 0.294 nan 8.240 nan 0.000 0.437 99 Q N 0.716 120.529 119.800 0.022 0.000 2.077 99 Q HA -0.147 4.194 4.340 0.002 0.000 0.206 99 Q C 2.509 178.520 176.000 0.018 0.000 0.989 99 Q CA 2.048 57.880 55.803 0.048 0.000 0.853 99 Q CB -0.474 28.331 28.738 0.112 0.000 0.907 99 Q HN 0.617 nan 8.270 nan 0.000 0.418 100 T N -1.095 113.499 114.554 0.066 0.000 2.833 100 T HA -0.112 4.240 4.350 0.002 0.000 0.269 100 T C 1.609 176.339 174.700 0.050 0.000 1.054 100 T CA 0.914 63.031 62.100 0.029 0.000 1.135 100 T CB -0.723 68.185 68.868 0.066 0.000 0.869 100 T HN 0.416 nan 8.240 nan 0.000 0.466 101 G N 1.743 110.577 108.800 0.057 0.000 2.879 101 G HA2 -0.134 3.828 3.960 0.002 0.000 0.200 101 G HA3 -0.134 3.828 3.960 0.002 0.000 0.200 101 G C 0.992 175.970 174.900 0.129 0.000 1.437 101 G CA 0.906 46.047 45.100 0.069 0.000 0.835 101 G HN 0.551 nan 8.290 nan 0.000 0.640 102 E N -0.393 119.898 120.200 0.151 0.000 2.755 102 E HA -0.440 3.911 4.350 0.002 0.000 0.241 102 E C 1.974 178.710 176.600 0.227 0.000 0.977 102 E CA 2.341 58.867 56.400 0.211 0.000 1.398 102 E CB -0.838 29.073 29.700 0.351 0.000 1.343 102 E HN 0.597 nan 8.360 nan 0.000 0.482 103 H N -0.477 118.647 119.070 0.089 0.000 2.466 103 H HA -0.142 4.415 4.556 0.002 0.000 0.297 103 H C 2.060 177.349 175.328 -0.065 0.000 1.113 103 H CA 1.669 57.728 56.048 0.019 0.000 1.273 103 H CB -0.187 29.654 29.762 0.131 0.000 1.371 103 H HN 0.227 nan 8.280 nan 0.000 0.528 104 M N -0.524 119.144 119.600 0.113 0.000 2.067 104 M HA -0.120 4.362 4.480 0.002 0.000 0.260 104 M C 2.429 178.740 176.300 0.017 0.000 1.069 104 M CA 1.213 56.536 55.300 0.039 0.000 1.117 104 M CB -0.931 31.695 32.600 0.044 0.000 1.334 104 M HN 0.265 nan 8.290 nan 0.000 0.407 105 L N -0.073 121.181 121.223 0.050 0.000 1.970 105 L HA -0.248 4.093 4.340 0.002 0.000 0.212 105 L C 2.444 179.337 176.870 0.039 0.000 1.071 105 L CA 1.273 56.170 54.840 0.096 0.000 0.751 105 L CB -0.626 41.490 42.059 0.095 0.000 0.889 105 L HN 0.220 nan 8.230 nan 0.000 0.432 106 I N -0.222 120.262 120.570 -0.143 0.000 2.053 106 I HA -0.409 3.763 4.170 0.002 0.000 0.227 106 I C 2.471 178.331 176.117 -0.428 0.000 1.017 106 I CA 1.571 62.620 61.300 -0.418 0.000 1.315 106 I CB -0.613 37.103 38.000 -0.473 0.000 1.036 106 I HN 0.217 nan 8.210 nan 0.000 0.386 107 L N 0.323 121.310 121.223 -0.393 0.000 2.171 107 L HA -0.341 4.001 4.340 0.002 0.000 0.216 107 L C 2.133 178.918 176.870 -0.142 0.000 1.084 107 L CA 1.860 56.512 54.840 -0.313 0.000 0.771 107 L CB -1.077 40.771 42.059 -0.352 0.000 0.890 107 L HN 0.528 nan 8.230 nan 0.000 0.437 108 D N -0.451 119.898 120.400 -0.086 0.000 2.143 108 D HA -0.247 4.394 4.640 0.002 0.000 0.230 108 D C 2.029 178.330 176.300 0.001 0.000 1.058 108 D CA 1.820 55.799 54.000 -0.034 0.000 0.947 108 D CB -0.250 40.542 40.800 -0.014 0.000 1.269 108 D HN 0.290 nan 8.370 nan 0.000 0.498 109 H N -1.224 117.794 119.070 -0.087 0.000 2.383 109 H HA -0.218 4.339 4.556 0.003 0.000 0.286 109 H C 1.696 177.019 175.328 -0.009 0.000 1.126 109 H CA 1.433 57.408 56.048 -0.121 0.000 1.182 109 H CB -0.542 29.024 29.762 -0.326 0.000 1.352 109 H HN 0.277 nan 8.280 nan 0.000 0.480 110 F N 1.501 121.354 119.950 -0.162 0.000 2.716 110 F HA -0.004 4.524 4.527 0.002 0.000 0.301 110 F C 1.609 177.364 175.800 -0.074 0.000 1.210 110 F CA -0.194 57.727 58.000 -0.131 0.000 1.422 110 F CB -1.207 37.725 39.000 -0.114 0.000 1.073 110 F HN 0.258 nan 8.300 nan 0.000 0.525 111 N N 0.966 119.735 118.700 0.116 0.000 2.656 111 N HA -0.319 4.423 4.740 0.002 0.000 0.244 111 N C 0.288 175.817 175.510 0.032 0.000 1.151 111 N CA 0.410 53.490 53.050 0.050 0.000 0.865 111 N CB -0.849 37.665 38.487 0.045 0.000 1.177 111 N HN 0.335 nan 8.380 nan 0.000 0.586 112 I N 2.142 122.743 120.570 0.052 0.000 2.919 112 I HA -0.063 4.108 4.170 0.002 0.000 0.303 112 I C -1.602 174.502 176.117 -0.021 0.000 1.221 112 I CA -0.577 60.732 61.300 0.016 0.000 1.444 112 I CB 0.148 38.141 38.000 -0.011 0.000 1.331 112 I HN 0.079 nan 8.210 nan 0.000 0.572 113 P HA 0.311 nan 4.420 nan 0.000 0.279 113 P C -0.873 176.410 177.300 -0.028 0.000 1.239 113 P CA -0.130 62.958 63.100 -0.021 0.000 0.789 113 P CB 1.281 32.976 31.700 -0.009 0.000 0.933 114 I N -0.469 120.083 120.570 -0.030 0.000 3.042 114 I HA 0.579 4.751 4.170 0.002 0.000 0.310 114 I C -0.575 175.534 176.117 -0.013 0.000 1.117 114 I CA -1.400 59.885 61.300 -0.024 0.000 1.003 114 I CB 2.459 40.436 38.000 -0.039 0.000 1.228 114 I HN 0.021 nan 8.210 nan 0.000 0.443 115 I N 4.560 125.130 120.570 -0.001 0.000 2.926 115 I HA 0.154 4.325 4.170 0.002 0.000 0.295 115 I C 0.015 176.130 176.117 -0.003 0.000 1.463 115 I CA -0.525 60.772 61.300 -0.006 0.000 0.892 115 I CB 1.055 39.051 38.000 -0.007 0.000 1.874 115 I HN 0.423 nan 8.210 nan 0.000 0.620 116 V N 3.585 123.497 119.914 -0.004 0.000 3.014 116 V HA -0.195 3.926 4.120 0.002 0.000 0.287 116 V C 0.492 176.578 176.094 -0.014 0.000 1.114 116 V CA 0.840 63.136 62.300 -0.006 0.000 1.259 116 V CB -0.513 31.303 31.823 -0.012 0.000 0.794 116 V HN 0.288 nan 8.190 nan 0.000 0.438 117 V N 7.217 127.123 119.914 -0.013 0.000 2.444 117 V HA 0.477 4.599 4.120 0.002 0.000 0.294 117 V C 0.030 176.103 176.094 -0.035 0.000 1.022 117 V CA -0.629 61.656 62.300 -0.026 0.000 0.850 117 V CB 1.955 33.763 31.823 -0.025 0.000 0.992 117 V HN 0.741 nan 8.190 nan 0.000 0.426 118 I N 2.833 123.380 120.570 -0.038 0.000 2.325 118 I HA 0.655 4.826 4.170 0.002 0.000 0.291 118 I C 0.671 176.771 176.117 -0.028 0.000 1.019 118 I CA -0.047 61.227 61.300 -0.042 0.000 1.302 118 I CB 1.216 39.200 38.000 -0.027 0.000 1.401 118 I HN 0.653 nan 8.210 nan 0.000 0.485 119 T N 2.275 116.808 114.554 -0.035 0.000 2.867 119 T HA 0.391 4.743 4.350 0.002 0.000 0.286 119 T C 0.041 174.749 174.700 0.013 0.000 1.022 119 T CA -0.994 61.101 62.100 -0.009 0.000 0.933 119 T CB 0.376 69.240 68.868 -0.006 0.000 1.280 119 T HN 0.685 nan 8.240 nan 0.000 0.566 120 K N 0.509 120.926 120.400 0.029 0.000 5.387 120 K HA -0.140 4.181 4.320 0.002 0.000 0.360 120 K C 0.238 176.863 176.600 0.042 0.000 0.847 120 K CA 0.485 56.795 56.287 0.039 0.000 1.065 120 K CB -1.370 31.158 32.500 0.046 0.000 1.922 120 K HN 0.617 nan 8.250 nan 0.000 0.376 121 S N 0.045 115.779 115.700 0.057 0.000 2.631 121 S HA -0.052 4.419 4.470 0.002 0.000 0.246 121 S C 1.162 175.796 174.600 0.058 0.000 1.068 121 S CA 0.141 58.383 58.200 0.070 0.000 0.995 121 S CB 0.261 63.534 63.200 0.122 0.000 0.944 121 S HN 0.758 nan 8.310 nan 0.000 0.529 122 D N 3.209 123.643 120.400 0.056 0.000 2.292 122 D HA -0.202 4.439 4.640 0.002 0.000 0.205 122 D C 0.027 176.334 176.300 0.011 0.000 0.994 122 D CA 1.135 55.154 54.000 0.032 0.000 0.897 122 D CB -0.665 40.153 40.800 0.030 0.000 0.907 122 D HN 0.615 nan 8.370 nan 0.000 0.467 123 N N 0.126 118.836 118.700 0.017 0.000 2.607 123 N HA 0.535 5.276 4.740 0.002 0.000 0.271 123 N C -1.148 174.369 175.510 0.011 0.000 1.142 123 N CA -0.526 52.528 53.050 0.007 0.000 0.810 123 N CB 1.830 40.321 38.487 0.008 0.000 1.306 123 N HN 0.281 nan 8.380 nan 0.000 0.536 124 A N 0.392 123.215 122.820 0.005 0.000 2.586 124 A HA 0.691 5.012 4.320 0.002 0.000 0.298 124 A C -0.131 177.454 177.584 0.001 0.000 1.013 124 A CA -0.629 51.413 52.037 0.008 0.000 0.707 124 A CB 0.143 19.154 19.000 0.019 0.000 1.276 124 A HN 0.806 nan 8.150 nan 0.000 0.414 125 G N 0.370 109.171 108.800 0.000 0.000 2.544 125 G HA2 0.435 4.397 3.960 0.002 0.000 0.242 125 G HA3 0.435 4.397 3.960 0.002 0.000 0.242 125 G C 0.856 175.756 174.900 0.001 0.000 1.247 125 G CA 0.669 45.767 45.100 -0.004 0.000 0.840 125 G HN 0.981 nan 8.290 nan 0.000 0.578 126 T N 0.815 115.365 114.554 -0.006 0.000 2.788 126 T HA -0.135 4.216 4.350 0.002 0.000 0.268 126 T C 2.324 177.031 174.700 0.011 0.000 1.044 126 T CA 1.736 63.837 62.100 0.002 0.000 1.139 126 T CB -0.051 68.811 68.868 -0.009 0.000 0.867 126 T HN 0.779 nan 8.240 nan 0.000 0.454 127 E N 2.342 122.545 120.200 0.005 0.000 2.046 127 E HA -0.173 4.178 4.350 0.002 0.000 0.190 127 E C 1.805 178.409 176.600 0.008 0.000 0.982 127 E CA 1.126 57.529 56.400 0.006 0.000 0.800 127 E CB -0.620 29.081 29.700 0.002 0.000 0.756 127 E HN 0.576 nan 8.360 nan 0.000 0.449 128 E N 1.098 121.302 120.200 0.007 0.000 2.045 128 E HA -0.224 4.127 4.350 0.002 0.000 0.212 128 E C 2.252 178.859 176.600 0.012 0.000 1.039 128 E CA 1.753 58.158 56.400 0.008 0.000 0.860 128 E CB -0.313 29.392 29.700 0.008 0.000 0.776 128 E HN 0.192 nan 8.360 nan 0.000 0.467 129 I N 1.594 122.175 120.570 0.019 0.000 2.148 129 I HA -0.359 3.812 4.170 0.002 0.000 0.229 129 I C 2.213 178.342 176.117 0.018 0.000 0.993 129 I CA 1.699 63.014 61.300 0.025 0.000 1.295 129 I CB -1.333 36.694 38.000 0.045 0.000 1.004 129 I HN 0.147 nan 8.210 nan 0.000 0.386 130 K N 0.252 120.664 120.400 0.021 0.000 2.144 130 K HA -0.249 4.072 4.320 0.002 0.000 0.209 130 K C 1.981 178.587 176.600 0.009 0.000 1.047 130 K CA 1.425 57.721 56.287 0.015 0.000 0.927 130 K CB -0.853 31.657 32.500 0.015 0.000 0.716 130 K HN 0.420 nan 8.250 nan 0.000 0.454 131 R N 0.585 121.090 120.500 0.008 0.000 2.122 131 R HA -0.159 4.182 4.340 0.002 0.000 0.236 131 R C 2.042 178.344 176.300 0.003 0.000 1.129 131 R CA 2.497 58.599 56.100 0.005 0.000 0.925 131 R CB -0.382 29.921 30.300 0.005 0.000 0.850 131 R HN 0.232 nan 8.270 nan 0.000 0.431 132 T N 0.348 114.904 114.554 0.003 0.000 2.809 132 T HA -0.123 4.228 4.350 0.002 0.000 0.260 132 T C 1.593 176.292 174.700 -0.002 0.000 1.039 132 T CA 1.227 63.326 62.100 -0.001 0.000 1.141 132 T CB -0.295 68.571 68.868 -0.002 0.000 0.869 132 T HN 0.453 nan 8.240 nan 0.000 0.437 133 E N 0.192 120.392 120.200 0.000 0.000 2.208 133 E HA -0.259 4.092 4.350 0.002 0.000 0.202 133 E C 1.871 178.470 176.600 -0.002 0.000 1.014 133 E CA 1.229 57.629 56.400 -0.001 0.000 0.819 133 E CB -0.101 29.602 29.700 0.005 0.000 0.735 133 E HN 0.290 nan 8.360 nan 0.000 0.469 134 M N 0.404 120.004 119.600 0.000 0.000 2.100 134 M HA -0.054 4.427 4.480 0.002 0.000 0.254 134 M C 2.142 178.441 176.300 -0.002 0.000 1.106 134 M CA 0.820 56.120 55.300 -0.000 0.000 1.127 134 M CB -0.733 31.867 32.600 0.001 0.000 1.263 134 M HN 0.186 nan 8.290 nan 0.000 0.427 135 I N 0.561 121.129 120.570 -0.002 0.000 2.210 135 I HA -0.428 3.744 4.170 0.002 0.000 0.249 135 I C 2.080 178.194 176.117 -0.004 0.000 1.047 135 I CA 2.004 63.302 61.300 -0.003 0.000 1.323 135 I CB -0.430 37.568 38.000 -0.003 0.000 1.017 135 I HN 0.351 nan 8.210 nan 0.000 0.427 136 M N 0.083 119.679 119.600 -0.006 0.000 2.066 136 M HA -0.208 4.274 4.480 0.002 0.000 0.259 136 M C 2.151 178.448 176.300 -0.006 0.000 1.074 136 M CA 1.603 56.898 55.300 -0.007 0.000 1.114 136 M CB -1.495 31.099 32.600 -0.011 0.000 1.306 136 M HN 0.204 nan 8.290 nan 0.000 0.411 137 K N 0.474 120.871 120.400 -0.006 0.000 2.030 137 K HA -0.236 4.086 4.320 0.002 0.000 0.222 137 K C 2.098 178.695 176.600 -0.005 0.000 1.056 137 K CA 2.514 58.797 56.287 -0.006 0.000 0.957 137 K CB -1.046 31.451 32.500 -0.005 0.000 0.727 137 K HN 0.316 nan 8.250 nan 0.000 0.452 138 S N 0.603 116.301 115.700 -0.003 0.000 2.406 138 S HA -0.216 4.255 4.470 0.002 0.000 0.242 138 S C 2.129 176.728 174.600 -0.000 0.000 1.079 138 S CA 1.985 60.184 58.200 -0.001 0.000 1.133 138 S CB -0.304 62.896 63.200 -0.001 0.000 1.005 138 S HN 0.362 nan 8.310 nan 0.000 0.443 139 I N 1.308 121.878 120.570 -0.001 0.000 2.069 139 I HA -0.165 4.007 4.170 0.002 0.000 0.237 139 I C 2.465 178.582 176.117 0.000 0.000 1.053 139 I CA 1.413 62.714 61.300 0.001 0.000 1.311 139 I CB -1.719 36.282 38.000 0.001 0.000 1.030 139 I HN 0.406 nan 8.210 nan 0.000 0.398 140 L N 1.003 122.224 121.223 -0.003 0.000 2.113 140 L HA -0.323 4.019 4.340 0.002 0.000 0.221 140 L C 2.621 179.486 176.870 -0.008 0.000 1.084 140 L CA 2.253 57.089 54.840 -0.008 0.000 0.787 140 L CB -0.840 41.212 42.059 -0.011 0.000 0.893 140 L HN 0.323 nan 8.230 nan 0.000 0.440 141 Q N -0.392 119.405 119.800 -0.005 0.000 2.096 141 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 141 Q C 2.284 178.286 176.000 0.003 0.000 0.982 141 Q CA 2.317 58.118 55.803 -0.003 0.000 0.850 141 Q CB -0.519 28.219 28.738 0.000 0.000 0.901 141 Q HN 0.781 nan 8.270 nan 0.000 0.422 142 S N -1.007 114.697 115.700 0.007 0.000 2.474 142 S HA -0.054 4.417 4.470 0.002 0.000 0.235 142 S C 1.096 175.708 174.600 0.021 0.000 0.997 142 S CA 0.596 58.806 58.200 0.015 0.000 0.949 142 S CB -1.001 62.206 63.200 0.012 0.000 0.766 142 S HN 0.542 nan 8.310 nan 0.000 0.517 143 T N -0.552 114.008 114.554 0.011 0.000 2.882 143 T HA 0.282 4.633 4.350 0.002 0.000 0.287 143 T C 0.767 175.484 174.700 0.029 0.000 1.014 143 T CA -0.184 61.924 62.100 0.012 0.000 1.049 143 T CB 0.951 69.814 68.868 -0.009 0.000 1.001 143 T HN 0.341 nan 8.240 nan 0.000 0.525 144 H N 1.464 120.494 119.070 -0.066 0.000 2.431 144 H HA 0.300 4.857 4.556 0.002 0.000 0.295 144 H C 1.931 177.230 175.328 -0.047 0.000 1.038 144 H CA 1.650 57.664 56.048 -0.056 0.000 1.360 144 H CB 0.143 29.860 29.762 -0.076 0.000 1.433 144 H HN 0.739 nan 8.280 nan 0.000 0.536 145 N N -0.725 117.900 118.700 -0.125 0.000 2.368 145 N HA 0.074 4.815 4.740 0.002 0.000 0.178 145 N C -0.947 174.501 175.510 -0.104 0.000 1.076 145 N CA -0.084 52.875 53.050 -0.150 0.000 0.889 145 N CB 0.903 39.355 38.487 -0.059 0.000 1.040 145 N HN 0.049 nan 8.380 nan 0.000 0.463 146 L N 0.831 122.009 121.223 -0.075 0.000 2.319 146 L HA 0.394 4.735 4.340 0.002 0.000 0.281 146 L C 0.380 177.219 176.870 -0.052 0.000 1.005 146 L CA 0.197 55.003 54.840 -0.055 0.000 0.828 146 L CB 1.369 43.403 42.059 -0.042 0.000 1.227 146 L HN -0.036 nan 8.230 nan 0.000 0.415 147 K N 1.722 122.091 120.400 -0.051 0.000 2.618 147 K HA 0.148 4.469 4.320 0.002 0.000 0.205 147 K C 0.094 176.675 176.600 -0.031 0.000 1.445 147 K CA 0.196 56.458 56.287 -0.041 0.000 1.034 147 K CB 0.889 33.356 32.500 -0.055 0.000 1.209 147 K HN 0.720 nan 8.250 nan 0.000 0.627 148 N N -1.058 117.623 118.700 -0.032 0.000 2.081 148 N HA 0.064 4.806 4.740 0.002 0.000 0.230 148 N C -0.821 174.675 175.510 -0.022 0.000 1.351 148 N CA -0.435 52.600 53.050 -0.024 0.000 0.840 148 N CB 0.802 39.274 38.487 -0.025 0.000 1.189 148 N HN -0.206 nan 8.380 nan 0.000 0.503 149 S N 0.949 116.634 115.700 -0.025 0.000 2.525 149 S HA 0.172 4.644 4.470 0.002 0.000 0.285 149 S C 0.631 175.219 174.600 -0.019 0.000 1.283 149 S CA -0.338 57.848 58.200 -0.022 0.000 1.072 149 S CB 0.478 63.664 63.200 -0.025 0.000 0.867 149 S HN 0.277 nan 8.310 nan 0.000 0.492 150 S N 1.906 117.596 115.700 -0.018 0.000 2.822 150 S HA 0.107 4.579 4.470 0.002 0.000 0.251 150 S C 0.283 174.872 174.600 -0.018 0.000 1.441 150 S CA 0.139 58.328 58.200 -0.018 0.000 0.983 150 S CB -0.066 63.122 63.200 -0.020 0.000 0.910 150 S HN 0.647 nan 8.310 nan 0.000 0.557 151 I N 0.796 121.354 120.570 -0.021 0.000 2.710 151 I HA 0.318 4.489 4.170 0.002 0.000 0.283 151 I C -1.074 175.025 176.117 -0.029 0.000 1.355 151 I CA 0.003 61.290 61.300 -0.022 0.000 1.094 151 I CB 1.041 39.031 38.000 -0.016 0.000 1.365 151 I HN 0.476 nan 8.210 nan 0.000 0.435 152 I N 8.327 128.873 120.570 -0.040 0.000 2.569 152 I HA 0.701 4.873 4.170 0.002 0.000 0.296 152 I C -2.590 173.487 176.117 -0.066 0.000 1.028 152 I CA -2.220 59.043 61.300 -0.062 0.000 1.082 152 I CB 2.926 40.877 38.000 -0.082 0.000 1.264 152 I HN 0.199 nan 8.210 nan 0.000 0.429 153 P HA 0.421 nan 4.420 nan 0.000 0.290 153 P C -1.295 175.937 177.300 -0.114 0.000 1.276 153 P CA -0.183 62.889 63.100 -0.046 0.000 0.808 153 P CB 1.410 33.127 31.700 0.029 0.000 0.966 154 I N -1.461 119.085 120.570 -0.039 0.000 2.908 154 I HA 0.555 4.727 4.170 0.002 0.000 0.300 154 I C -1.063 175.078 176.117 0.040 0.000 1.385 154 I CA -0.941 60.330 61.300 -0.049 0.000 1.004 154 I CB 2.430 40.379 38.000 -0.086 0.000 1.309 154 I HN 0.226 nan 8.210 nan 0.000 0.449 155 S N 3.369 119.115 115.700 0.076 0.000 2.259 155 S HA 0.657 5.128 4.470 0.002 0.000 0.181 155 S C 0.858 175.489 174.600 0.052 0.000 1.589 155 S CA 0.056 58.306 58.200 0.082 0.000 1.234 155 S CB 1.014 64.290 63.200 0.126 0.000 1.119 155 S HN 1.099 nan 8.310 nan 0.000 0.458 156 A N 3.813 126.646 122.820 0.020 0.000 2.084 156 A HA -0.113 4.208 4.320 0.002 0.000 0.221 156 A C 2.063 179.658 177.584 0.017 0.000 1.161 156 A CA 2.033 54.073 52.037 0.006 0.000 0.653 156 A CB -0.570 18.426 19.000 -0.006 0.000 0.802 156 A HN 0.734 nan 8.150 nan 0.000 0.457 157 K N -0.027 120.389 120.400 0.027 0.000 1.987 157 K HA -0.182 4.139 4.320 0.002 0.000 0.216 157 K C 2.240 178.857 176.600 0.028 0.000 1.051 157 K CA 2.824 59.126 56.287 0.025 0.000 0.942 157 K CB -0.680 31.837 32.500 0.028 0.000 0.722 157 K HN 0.619 nan 8.250 nan 0.000 0.444 158 T N -4.746 109.834 114.554 0.043 0.000 2.815 158 T HA 0.226 4.578 4.350 0.002 0.000 0.244 158 T C 1.414 176.146 174.700 0.053 0.000 1.040 158 T CA 0.844 62.971 62.100 0.046 0.000 1.176 158 T CB 0.050 68.951 68.868 0.056 0.000 0.880 158 T HN 0.350 nan 8.240 nan 0.000 0.414 159 G N 0.522 109.372 108.800 0.084 0.000 3.136 159 G HA2 0.099 4.060 3.960 0.002 0.000 0.221 159 G HA3 0.099 4.060 3.960 0.002 0.000 0.221 159 G C -0.412 174.561 174.900 0.123 0.000 0.961 159 G CA -0.503 44.638 45.100 0.069 0.000 0.983 159 G HN 0.516 nan 8.290 nan 0.000 0.648 160 F N 2.095 122.037 119.950 -0.013 0.000 2.438 160 F HA 0.533 5.061 4.527 0.002 0.000 0.356 160 F C 1.367 177.158 175.800 -0.015 0.000 1.099 160 F CA 0.906 58.899 58.000 -0.012 0.000 1.185 160 F CB 1.348 40.343 39.000 -0.010 0.000 1.115 160 F HN 0.797 nan 8.300 nan 0.000 0.526 161 G N 3.538 111.861 108.800 -0.796 0.000 2.268 161 G HA2 -0.304 3.657 3.960 0.002 0.000 0.240 161 G HA3 -0.304 3.657 3.960 0.002 0.000 0.240 161 G C 0.937 175.653 174.900 -0.306 0.000 1.010 161 G CA 0.148 44.841 45.100 -0.679 0.000 0.618 161 G HN 0.703 nan 8.290 nan 0.000 0.516 162 V N 1.548 121.348 119.914 -0.190 0.000 2.250 162 V HA -0.230 3.891 4.120 0.002 0.000 0.240 162 V C 2.436 178.463 176.094 -0.112 0.000 1.025 162 V CA 2.982 65.208 62.300 -0.124 0.000 0.999 162 V CB -0.721 31.054 31.823 -0.080 0.000 0.646 162 V HN 0.460 nan 8.190 nan 0.000 0.470 163 D N -0.905 119.445 120.400 -0.083 0.000 2.203 163 D HA -0.211 4.430 4.640 0.002 0.000 0.199 163 D C 2.251 178.508 176.300 -0.071 0.000 0.997 163 D CA 1.540 55.504 54.000 -0.061 0.000 0.863 163 D CB -0.194 40.586 40.800 -0.034 0.000 0.928 163 D HN 0.569 nan 8.370 nan 0.000 0.458 164 E N -0.526 119.608 120.200 -0.109 0.000 2.038 164 E HA -0.190 4.161 4.350 0.002 0.000 0.195 164 E C 2.175 178.715 176.600 -0.100 0.000 1.000 164 E CA 0.669 57.000 56.400 -0.116 0.000 0.803 164 E CB -0.248 29.332 29.700 -0.200 0.000 0.750 164 E HN 0.225 nan 8.360 nan 0.000 0.448 165 L N 1.893 123.045 121.223 -0.119 0.000 2.012 165 L HA -0.208 4.133 4.340 0.002 0.000 0.210 165 L C 2.425 179.252 176.870 -0.073 0.000 1.073 165 L CA 2.117 56.899 54.840 -0.097 0.000 0.748 165 L CB -0.748 41.246 42.059 -0.107 0.000 0.891 165 L HN 0.031 nan 8.230 nan 0.000 0.431 166 K N -0.287 120.067 120.400 -0.076 0.000 2.049 166 K HA -0.300 4.022 4.320 0.002 0.000 0.219 166 K C 1.865 178.449 176.600 -0.028 0.000 1.056 166 K CA 2.653 58.906 56.287 -0.057 0.000 0.946 166 K CB -0.335 32.136 32.500 -0.048 0.000 0.723 166 K HN 0.642 nan 8.250 nan 0.000 0.453 167 N N 0.094 118.779 118.700 -0.025 0.000 2.106 167 N HA -0.157 4.584 4.740 0.002 0.000 0.188 167 N C 1.828 177.326 175.510 -0.020 0.000 1.029 167 N CA 1.029 54.072 53.050 -0.011 0.000 0.848 167 N CB -0.193 38.289 38.487 -0.009 0.000 1.007 167 N HN 0.137 nan 8.380 nan 0.000 0.423 168 L N 1.567 122.770 121.223 -0.032 0.000 2.187 168 L HA -0.061 4.280 4.340 0.002 0.000 0.213 168 L C 1.753 178.602 176.870 -0.035 0.000 1.100 168 L CA 1.250 56.070 54.840 -0.033 0.000 0.765 168 L CB -0.311 41.724 42.059 -0.041 0.000 0.904 168 L HN 0.186 nan 8.230 nan 0.000 0.437 169 I N -0.848 119.699 120.570 -0.038 0.000 2.110 169 I HA -0.298 3.873 4.170 0.002 0.000 0.236 169 I C 2.394 178.466 176.117 -0.075 0.000 1.068 169 I CA 1.574 62.848 61.300 -0.042 0.000 1.333 169 I CB -0.254 37.731 38.000 -0.025 0.000 1.054 169 I HN 0.201 nan 8.210 nan 0.000 0.402 170 I N 0.498 121.028 120.570 -0.066 0.000 2.065 170 I HA -0.425 3.746 4.170 0.002 0.000 0.236 170 I C 2.564 178.627 176.117 -0.090 0.000 1.028 170 I CA 2.152 63.392 61.300 -0.099 0.000 1.299 170 I CB -0.985 37.019 38.000 0.007 0.000 1.015 170 I HN 0.298 nan 8.210 nan 0.000 0.396 171 T N 0.477 115.016 114.554 -0.025 0.000 2.602 171 T HA -0.307 4.045 4.350 0.002 0.000 0.264 171 T C 1.726 176.414 174.700 -0.020 0.000 1.085 171 T CA 2.708 64.805 62.100 -0.005 0.000 1.164 171 T CB -0.802 68.064 68.868 -0.003 0.000 0.860 171 T HN 0.470 nan 8.240 nan 0.000 0.442 172 T N 2.030 116.561 114.554 -0.038 0.000 2.869 172 T HA -0.003 4.348 4.350 0.002 0.000 0.270 172 T C 1.801 176.472 174.700 -0.050 0.000 1.082 172 T CA 0.788 62.866 62.100 -0.036 0.000 1.123 172 T CB -0.374 68.472 68.868 -0.036 0.000 0.856 172 T HN 0.326 nan 8.240 nan 0.000 0.499 173 L N 0.828 121.979 121.223 -0.119 0.000 2.478 173 L HA 0.084 4.425 4.340 0.002 0.000 0.223 173 L C 2.047 178.931 176.870 0.023 0.000 1.140 173 L CA 0.531 55.271 54.840 -0.166 0.000 0.842 173 L CB -0.338 41.339 42.059 -0.637 0.000 0.953 173 L HN 0.258 nan 8.230 nan 0.000 0.452 174 N N 0.333 119.068 118.700 0.058 0.000 2.373 174 N HA -0.019 4.722 4.740 0.002 0.000 0.181 174 N C 0.726 176.282 175.510 0.077 0.000 1.082 174 N CA 0.499 53.629 53.050 0.133 0.000 0.885 174 N CB 0.139 38.701 38.487 0.125 0.000 0.977 174 N HN 0.501 nan 8.380 nan 0.000 0.462 175 N N 0.471 119.197 118.700 0.043 0.000 2.203 175 N HA 0.136 4.877 4.740 0.002 0.000 0.207 175 N C 0.126 175.652 175.510 0.027 0.000 1.130 175 N CA -0.085 52.983 53.050 0.029 0.000 0.861 175 N CB 0.894 39.390 38.487 0.014 0.000 1.005 175 N HN -0.009 nan 8.380 nan 0.000 0.507 176 A N 0.555 123.398 122.820 0.038 0.000 2.294 176 A HA 0.615 4.937 4.320 0.002 0.000 0.330 176 A C -0.618 176.997 177.584 0.052 0.000 1.133 176 A CA -0.298 51.761 52.037 0.037 0.000 0.836 176 A CB 1.293 20.312 19.000 0.031 0.000 1.190 176 A HN 0.015 nan 8.150 nan 0.000 0.492 177 E N 0.655 120.880 120.200 0.042 0.000 2.185 177 E HA 0.468 4.820 4.350 0.002 0.000 0.261 177 E C -0.971 175.653 176.600 0.040 0.000 0.879 177 E CA -0.303 56.121 56.400 0.040 0.000 0.756 177 E CB 0.943 30.659 29.700 0.027 0.000 1.152 177 E HN 0.517 nan 8.360 nan 0.000 0.416 178 I N 1.979 122.577 120.570 0.048 0.000 2.268 178 I HA 0.456 4.627 4.170 0.002 0.000 0.290 178 I C -0.339 175.791 176.117 0.022 0.000 1.125 178 I CA -0.198 61.127 61.300 0.042 0.000 1.236 178 I CB 0.109 38.146 38.000 0.061 0.000 1.469 178 I HN 0.373 nan 8.210 nan 0.000 0.512 179 I N 6.061 126.639 120.570 0.014 0.000 2.256 179 I HA 0.273 4.444 4.170 0.002 0.000 0.294 179 I C 0.201 176.316 176.117 -0.003 0.000 1.127 179 I CA -0.286 61.016 61.300 0.004 0.000 1.247 179 I CB -0.041 37.961 38.000 0.004 0.000 1.460 179 I HN 0.492 nan 8.210 nan 0.000 0.511 180 R N 4.057 124.551 120.500 -0.011 0.000 2.265 180 R HA 0.187 4.528 4.340 0.002 0.000 0.314 180 R C -0.066 176.214 176.300 -0.032 0.000 1.053 180 R CA -0.645 55.442 56.100 -0.022 0.000 0.931 180 R CB 0.532 30.813 30.300 -0.031 0.000 1.024 180 R HN 0.423 nan 8.270 nan 0.000 0.457 181 N N 1.263 119.942 118.700 -0.036 0.000 2.438 181 N HA -0.007 4.734 4.740 0.002 0.000 0.267 181 N C -0.053 175.420 175.510 -0.062 0.000 1.222 181 N CA 0.565 53.588 53.050 -0.044 0.000 0.930 181 N CB 0.806 39.264 38.487 -0.049 0.000 1.083 181 N HN 0.351 nan 8.380 nan 0.000 0.476 182 T N 1.908 116.427 114.554 -0.059 0.000 3.010 182 T HA 0.144 4.496 4.350 0.002 0.000 0.257 182 T C -0.408 174.253 174.700 -0.064 0.000 1.020 182 T CA 0.179 62.236 62.100 -0.072 0.000 0.938 182 T CB 0.384 69.213 68.868 -0.066 0.000 1.049 182 T HN 0.415 nan 8.240 nan 0.000 0.522 183 E N 2.736 122.906 120.200 -0.050 0.000 2.546 183 E HA 0.478 4.830 4.350 0.002 0.000 0.227 183 E C -0.564 176.015 176.600 -0.034 0.000 1.009 183 E CA -0.256 56.124 56.400 -0.033 0.000 0.813 183 E CB 0.855 30.546 29.700 -0.016 0.000 1.269 183 E HN 0.395 nan 8.360 nan 0.000 0.432 184 S N 0.422 116.084 115.700 -0.063 0.000 2.611 184 S HA 0.286 4.757 4.470 0.002 0.000 0.270 184 S C -0.748 173.759 174.600 -0.156 0.000 1.131 184 S CA -1.119 57.020 58.200 -0.102 0.000 0.826 184 S CB 0.084 63.138 63.200 -0.244 0.000 1.095 184 S HN 0.334 nan 8.310 nan 0.000 0.461 185 Y N 1.611 121.951 120.300 0.067 0.000 2.865 185 Y HA 0.308 4.860 4.550 0.002 0.000 0.338 185 Y C 0.083 176.070 175.900 0.146 0.000 1.269 185 Y CA -0.925 57.222 58.100 0.079 0.000 1.585 185 Y CB -0.383 38.098 38.460 0.035 0.000 1.224 185 Y HN 0.646 nan 8.280 nan 0.000 0.554 186 F N 6.227 126.126 119.950 -0.085 0.000 2.578 186 F HA 0.239 4.767 4.527 0.002 0.000 0.376 186 F C 0.070 175.863 175.800 -0.013 0.000 1.085 186 F CA -0.558 57.382 58.000 -0.100 0.000 1.260 186 F CB 0.413 39.393 39.000 -0.033 0.000 1.095 186 F HN 0.741 nan 8.300 nan 0.000 0.573 187 K N 8.956 129.450 120.400 0.157 0.000 2.513 187 K HA 0.452 4.773 4.320 0.002 0.000 0.251 187 K C -1.891 174.773 176.600 0.106 0.000 0.939 187 K CA -1.002 55.224 56.287 -0.101 0.000 0.793 187 K CB 1.943 34.508 32.500 0.108 0.000 1.241 187 K HN 0.927 nan 8.250 nan 0.000 0.431 188 M N 5.972 125.539 119.600 -0.054 0.000 2.238 188 M HA 0.417 4.899 4.480 0.002 0.000 0.278 188 M C -2.910 173.419 176.300 0.049 0.000 1.040 188 M CA -1.491 53.912 55.300 0.171 0.000 0.969 188 M CB 2.451 35.292 32.600 0.402 0.000 1.694 188 M HN 0.409 nan 8.290 nan 0.000 0.472 189 P HA 0.339 nan 4.420 nan 0.000 0.274 189 P C -1.374 175.967 177.300 0.068 0.000 1.256 189 P CA -0.397 62.736 63.100 0.055 0.000 0.795 189 P CB 1.162 32.901 31.700 0.065 0.000 1.038 190 L N 1.344 122.601 121.223 0.056 0.000 2.333 190 L HA 0.282 4.624 4.340 0.002 0.000 0.280 190 L C 0.746 177.659 176.870 0.071 0.000 1.004 190 L CA -0.294 54.589 54.840 0.072 0.000 0.820 190 L CB 1.678 43.762 42.059 0.042 0.000 1.247 190 L HN 0.369 nan 8.230 nan 0.000 0.416 191 D N -0.977 119.489 120.400 0.109 0.000 2.514 191 D HA 0.085 4.726 4.640 0.002 0.000 0.249 191 D C 0.720 177.004 176.300 -0.026 0.000 1.036 191 D CA 0.440 54.470 54.000 0.050 0.000 0.911 191 D CB 0.399 41.264 40.800 0.109 0.000 1.145 191 D HN 0.305 nan 8.370 nan 0.000 0.495 192 H N 0.090 119.230 119.070 0.117 0.000 2.960 192 H HA 0.866 5.424 4.556 0.002 0.000 0.302 192 H C -0.450 174.942 175.328 0.107 0.000 1.515 192 H CA -0.517 55.598 56.048 0.112 0.000 1.431 192 H CB 1.875 31.709 29.762 0.119 0.000 1.890 192 H HN 0.258 nan 8.280 nan 0.000 0.762 193 A N -0.287 122.711 122.820 0.296 0.000 2.330 193 A HA 0.432 4.753 4.320 0.002 0.000 0.294 193 A C -1.983 175.782 177.584 0.301 0.000 1.004 193 A CA -0.081 52.058 52.037 0.170 0.000 0.569 193 A CB 0.516 19.540 19.000 0.040 0.000 1.464 193 A HN 0.900 nan 8.150 nan 0.000 0.565 194 F N -3.709 116.244 119.950 0.005 0.000 2.810 194 F HA 0.627 5.156 4.527 0.002 0.000 0.334 194 F C -3.578 172.214 175.800 -0.012 0.000 1.106 194 F CA -0.436 57.562 58.000 -0.004 0.000 0.849 194 F CB 0.257 39.255 39.000 -0.003 0.000 2.282 194 F HN 0.761 nan 8.300 nan 0.000 0.423 195 P HA 0.721 nan 4.420 nan 0.000 0.300 195 P C -1.725 175.576 177.300 0.001 0.000 1.272 195 P CA -0.623 62.262 63.100 -0.359 0.000 1.151 195 P CB 3.560 35.162 31.700 -0.162 0.000 1.682 196 I N -1.935 118.615 120.570 -0.034 0.000 2.439 196 I HA 0.444 4.615 4.170 0.002 0.000 0.285 196 I C 1.198 177.325 176.117 0.016 0.000 1.021 196 I CA -1.016 60.328 61.300 0.073 0.000 1.091 196 I CB 1.933 39.989 38.000 0.093 0.000 1.242 196 I HN 0.199 nan 8.210 nan 0.000 0.439 197 K N 6.029 126.445 120.400 0.027 0.000 1.989 197 K HA -0.242 4.079 4.320 0.002 0.000 0.230 197 K C 1.518 178.117 176.600 -0.003 0.000 0.983 197 K CA 2.887 59.181 56.287 0.010 0.000 1.003 197 K CB -1.078 31.432 32.500 0.016 0.000 0.756 197 K HN 1.000 nan 8.250 nan 0.000 0.465 198 G N -1.673 107.128 108.800 0.001 0.000 2.887 198 G HA2 0.250 4.212 3.960 0.002 0.000 0.211 198 G HA3 0.250 4.212 3.960 0.002 0.000 0.211 198 G C 1.333 176.227 174.900 -0.009 0.000 1.152 198 G CA 0.657 45.754 45.100 -0.005 0.000 0.769 198 G HN 0.518 nan 8.290 nan 0.000 0.541 199 A N -0.368 122.446 122.820 -0.010 0.000 2.119 199 A HA 0.545 4.866 4.320 0.002 0.000 0.216 199 A C 1.620 179.184 177.584 -0.032 0.000 1.152 199 A CA 1.653 53.682 52.037 -0.014 0.000 0.708 199 A CB -0.278 18.719 19.000 -0.005 0.000 0.805 199 A HN 1.580 nan 8.150 nan 0.000 0.460 200 G N -1.588 107.184 108.800 -0.047 0.000 2.395 200 G HA2 0.208 4.169 3.960 0.002 0.000 0.201 200 G HA3 0.208 4.169 3.960 0.002 0.000 0.201 200 G C 0.176 175.006 174.900 -0.117 0.000 1.206 200 G CA 0.307 45.367 45.100 -0.067 0.000 1.210 200 G HN 1.363 nan 8.290 nan 0.000 0.557 201 T N -2.577 111.887 114.554 -0.151 0.000 2.905 201 T HA 0.822 5.173 4.350 0.002 0.000 0.283 201 T C -0.515 173.988 174.700 -0.328 0.000 1.031 201 T CA -0.029 61.916 62.100 -0.259 0.000 1.002 201 T CB 1.897 70.636 68.868 -0.215 0.000 1.200 201 T HN 1.641 nan 8.240 nan 0.000 0.560 202 V N 1.000 120.580 119.914 -0.557 0.000 2.760 202 V HA 0.767 4.888 4.120 0.002 0.000 0.309 202 V C 0.068 175.975 176.094 -0.311 0.000 1.077 202 V CA -0.630 61.375 62.300 -0.492 0.000 0.910 202 V CB 1.254 32.554 31.823 -0.871 0.000 1.008 202 V HN 1.187 nan 8.190 nan 0.000 0.424 203 V N 1.010 120.879 119.914 -0.075 0.000 3.105 203 V HA 1.081 5.202 4.120 0.002 0.000 0.311 203 V C -0.483 175.699 176.094 0.146 0.000 1.282 203 V CA -0.500 61.823 62.300 0.038 0.000 1.065 203 V CB 2.447 34.289 31.823 0.032 0.000 1.136 203 V HN 1.108 nan 8.190 nan 0.000 0.469 204 T N -2.073 112.609 114.554 0.213 0.000 3.047 204 T HA 0.890 5.241 4.350 0.002 0.000 0.340 204 T C -0.221 174.663 174.700 0.307 0.000 1.421 204 T CA 0.058 62.364 62.100 0.342 0.000 1.090 204 T CB 0.906 70.045 68.868 0.451 0.000 1.292 204 T HN 2.049 nan 8.240 nan 0.000 0.480 205 G N 0.689 109.650 108.800 0.268 0.000 2.588 205 G HA2 0.672 4.633 3.960 0.002 0.000 0.281 205 G HA3 0.672 4.633 3.960 0.002 0.000 0.281 205 G C -1.538 173.420 174.900 0.097 0.000 1.223 205 G CA -0.679 44.528 45.100 0.178 0.000 0.871 205 G HN 0.883 nan 8.290 nan 0.000 0.492 206 T N 0.868 115.486 114.554 0.107 0.000 2.848 206 T HA 0.512 4.863 4.350 0.002 0.000 0.285 206 T C -0.308 174.463 174.700 0.119 0.000 0.995 206 T CA -0.154 61.991 62.100 0.076 0.000 0.970 206 T CB 1.522 70.429 68.868 0.065 0.000 0.976 206 T HN 0.394 nan 8.240 nan 0.000 0.441 207 I N 3.723 124.341 120.570 0.081 0.000 2.241 207 I HA 0.164 4.335 4.170 0.002 0.000 0.294 207 I C 0.604 176.756 176.117 0.057 0.000 1.145 207 I CA -0.466 60.887 61.300 0.088 0.000 1.261 207 I CB 0.059 38.001 38.000 -0.097 0.000 1.475 207 I HN 0.569 nan 8.210 nan 0.000 0.533 208 N N 6.289 125.056 118.700 0.112 0.000 2.627 208 N HA -0.075 4.666 4.740 0.002 0.000 0.196 208 N C -0.627 174.892 175.510 0.016 0.000 1.268 208 N CA 0.428 53.514 53.050 0.060 0.000 0.904 208 N CB -0.029 38.500 38.487 0.070 0.000 1.016 208 N HN 0.561 nan 8.380 nan 0.000 0.448 209 K N -3.497 116.904 120.400 0.001 0.000 3.778 209 K HA 0.298 4.620 4.320 0.002 0.000 0.491 209 K C -0.426 176.136 176.600 -0.064 0.000 1.236 209 K CA -0.316 55.930 56.287 -0.069 0.000 0.985 209 K CB -0.752 31.666 32.500 -0.137 0.000 1.146 209 K HN 0.108 nan 8.250 nan 0.000 0.452 210 G N 0.959 109.685 108.800 -0.123 0.000 2.655 210 G HA2 0.191 4.152 3.960 0.002 0.000 0.680 210 G HA3 0.191 4.152 3.960 0.002 0.000 0.680 210 G C -1.134 173.598 174.900 -0.281 0.000 1.302 210 G CA -0.433 44.591 45.100 -0.127 0.000 0.872 210 G HN 0.719 nan 8.290 nan 0.000 0.540 211 I N -1.047 119.376 120.570 -0.245 0.000 3.206 211 I HA 0.811 4.982 4.170 0.002 0.000 0.313 211 I C 0.258 176.191 176.117 -0.306 0.000 1.103 211 I CA -1.224 59.899 61.300 -0.295 0.000 0.985 211 I CB 2.129 40.035 38.000 -0.158 0.000 1.240 211 I HN 0.996 nan 8.210 nan 0.000 0.464 212 V N 0.249 120.015 119.914 -0.246 0.000 2.653 212 V HA 0.501 4.622 4.120 0.002 0.000 0.298 212 V C -0.788 175.271 176.094 -0.058 0.000 1.097 212 V CA -0.977 61.249 62.300 -0.124 0.000 0.908 212 V CB 1.178 32.903 31.823 -0.164 0.000 1.024 212 V HN 0.579 nan 8.190 nan 0.000 0.435 213 K N 2.177 122.571 120.400 -0.011 0.000 2.183 213 K HA 0.507 4.828 4.320 0.002 0.000 0.274 213 K C 0.500 177.109 176.600 0.015 0.000 1.009 213 K CA -0.847 55.438 56.287 -0.004 0.000 0.888 213 K CB 2.121 34.621 32.500 -0.001 0.000 1.078 213 K HN 0.838 nan 8.250 nan 0.000 0.459 214 V N 0.809 120.730 119.914 0.012 0.000 2.085 214 V HA 0.027 4.148 4.120 0.002 0.000 0.231 214 V C 0.774 176.881 176.094 0.022 0.000 1.738 214 V CA 1.151 63.464 62.300 0.020 0.000 1.660 214 V CB -1.500 30.334 31.823 0.017 0.000 1.514 214 V HN 1.108 nan 8.190 nan 0.000 0.477 215 G N 0.598 109.415 108.800 0.028 0.000 4.386 215 G HA2 -0.030 3.931 3.960 0.002 0.000 0.219 215 G HA3 -0.030 3.931 3.960 0.002 0.000 0.219 215 G C -0.359 174.560 174.900 0.032 0.000 0.758 215 G CA -0.283 44.832 45.100 0.025 0.000 0.861 215 G HN 0.561 nan 8.290 nan 0.000 0.642 216 D N 2.119 122.546 120.400 0.044 0.000 2.531 216 D HA 0.232 4.874 4.640 0.002 0.000 0.239 216 D C 0.367 176.699 176.300 0.053 0.000 1.144 216 D CA 0.788 54.823 54.000 0.058 0.000 0.869 216 D CB 0.721 41.577 40.800 0.094 0.000 1.160 216 D HN 0.384 nan 8.370 nan 0.000 0.484 217 E N 2.331 122.556 120.200 0.041 0.000 2.044 217 E HA 0.352 4.704 4.350 0.002 0.000 0.282 217 E C -0.330 176.286 176.600 0.026 0.000 1.031 217 E CA -0.351 56.065 56.400 0.027 0.000 0.824 217 E CB 0.668 30.378 29.700 0.017 0.000 1.076 217 E HN 0.298 nan 8.360 nan 0.000 0.395 218 L N 2.519 123.753 121.223 0.018 0.000 2.309 218 L HA 0.543 4.884 4.340 0.002 0.000 0.261 218 L C -0.241 176.609 176.870 -0.033 0.000 1.021 218 L CA -1.143 53.693 54.840 -0.006 0.000 0.823 218 L CB 1.565 43.616 42.059 -0.013 0.000 1.366 218 L HN 0.341 nan 8.230 nan 0.000 0.423 219 K N -0.473 119.895 120.400 -0.053 0.000 2.281 219 K HA 0.706 5.028 4.320 0.002 0.000 0.242 219 K C -0.565 175.988 176.600 -0.078 0.000 0.971 219 K CA -0.907 55.346 56.287 -0.056 0.000 0.834 219 K CB 2.240 34.713 32.500 -0.044 0.000 1.181 219 K HN 0.378 nan 8.250 nan 0.000 0.435 220 V N 1.284 121.158 119.914 -0.067 0.000 2.370 220 V HA 0.168 4.289 4.120 0.002 0.000 0.279 220 V C 1.174 177.236 176.094 -0.053 0.000 1.280 220 V CA -0.616 61.643 62.300 -0.069 0.000 1.392 220 V CB -0.313 31.473 31.823 -0.062 0.000 1.464 220 V HN 0.925 nan 8.190 nan 0.000 0.525 221 L N 3.325 124.513 121.223 -0.058 0.000 2.166 221 L HA -0.170 4.172 4.340 0.002 0.000 0.228 221 L C -0.025 176.820 176.870 -0.042 0.000 1.101 221 L CA 3.291 58.099 54.840 -0.053 0.000 0.821 221 L CB -1.363 40.656 42.059 -0.066 0.000 0.908 221 L HN 0.455 nan 8.230 nan 0.000 0.447 222 P HA -0.219 nan 4.420 nan 0.000 0.221 222 P C 0.601 177.897 177.300 -0.007 0.000 1.153 222 P CA 2.230 65.319 63.100 -0.018 0.000 0.858 222 P CB -0.437 31.264 31.700 0.001 0.000 0.783 223 I N -3.281 117.284 120.570 -0.008 0.000 2.586 223 I HA 0.303 4.474 4.170 0.002 0.000 0.281 223 I C -1.449 174.658 176.117 -0.017 0.000 1.145 223 I CA -0.996 60.303 61.300 -0.001 0.000 1.073 223 I CB 1.081 39.096 38.000 0.025 0.000 1.238 223 I HN -0.355 nan 8.210 nan 0.000 0.461 224 N N 8.461 127.147 118.700 -0.022 0.000 2.359 224 N HA 0.238 4.980 4.740 0.002 0.000 0.261 224 N C -0.435 175.060 175.510 -0.025 0.000 1.267 224 N CA 0.950 53.984 53.050 -0.027 0.000 0.864 224 N CB 0.337 38.809 38.487 -0.025 0.000 1.063 224 N HN 0.584 nan 8.380 nan 0.000 0.474 225 M N 1.363 120.945 119.600 -0.030 0.000 3.568 225 M HA -0.006 4.475 4.480 0.002 0.000 0.361 225 M C -0.373 175.907 176.300 -0.033 0.000 1.442 225 M CA -0.333 54.949 55.300 -0.030 0.000 0.646 225 M CB 0.354 32.934 32.600 -0.035 0.000 3.166 225 M HN 0.606 nan 8.290 nan 0.000 0.454 226 S N 0.575 116.258 115.700 -0.028 0.000 2.555 226 S HA 0.339 4.810 4.470 0.002 0.000 0.264 226 S C 0.253 174.838 174.600 -0.025 0.000 1.378 226 S CA 0.697 58.881 58.200 -0.026 0.000 0.996 226 S CB 1.323 64.512 63.200 -0.018 0.000 0.869 226 S HN 0.691 nan 8.310 nan 0.000 0.546 227 T N -0.507 114.035 114.554 -0.020 0.000 2.661 227 T HA 0.506 4.858 4.350 0.002 0.000 0.305 227 T C -2.123 172.575 174.700 -0.004 0.000 1.441 227 T CA -0.869 61.221 62.100 -0.017 0.000 0.999 227 T CB 1.191 70.044 68.868 -0.024 0.000 1.650 227 T HN 0.910 nan 8.240 nan 0.000 0.489 228 K N 2.575 122.975 120.400 0.000 0.000 2.723 228 K HA 0.485 4.806 4.320 0.002 0.000 0.229 228 K C -0.293 176.318 176.600 0.018 0.000 1.022 228 K CA -0.659 55.636 56.287 0.012 0.000 1.045 228 K CB 0.708 33.213 32.500 0.008 0.000 1.227 228 K HN 0.684 nan 8.250 nan 0.000 0.516 229 V N 2.373 122.308 119.914 0.034 0.000 2.644 229 V HA -0.021 4.101 4.120 0.002 0.000 0.303 229 V C 0.668 176.780 176.094 0.030 0.000 1.058 229 V CA 0.102 62.426 62.300 0.041 0.000 1.228 229 V CB 0.296 32.161 31.823 0.069 0.000 0.861 229 V HN 0.740 nan 8.190 nan 0.000 0.484 230 R N 2.477 122.991 120.500 0.022 0.000 2.397 230 R HA 0.384 4.726 4.340 0.002 0.000 0.241 230 R C 0.493 176.807 176.300 0.024 0.000 0.914 230 R CA 0.646 56.758 56.100 0.019 0.000 1.071 230 R CB 0.675 30.981 30.300 0.010 0.000 1.116 230 R HN 0.900 nan 8.270 nan 0.000 0.524 231 S N 0.266 115.985 115.700 0.033 0.000 2.574 231 S HA 0.303 4.774 4.470 0.002 0.000 0.331 231 S C -1.142 173.491 174.600 0.056 0.000 0.901 231 S CA -0.665 57.559 58.200 0.040 0.000 0.834 231 S CB 0.259 63.480 63.200 0.036 0.000 1.102 231 S HN 0.094 nan 8.310 nan 0.000 0.473 232 I N 4.077 124.684 120.570 0.062 0.000 2.676 232 I HA 0.632 4.803 4.170 0.002 0.000 0.309 232 I C 0.106 176.285 176.117 0.103 0.000 0.990 232 I CA -0.636 60.715 61.300 0.085 0.000 1.168 232 I CB 1.902 39.945 38.000 0.072 0.000 1.343 232 I HN 0.694 nan 8.210 nan 0.000 0.482 233 Q N 4.549 124.437 119.800 0.147 0.000 2.379 233 Q HA 0.475 4.817 4.340 0.002 0.000 0.278 233 Q C -2.149 174.020 176.000 0.282 0.000 1.068 233 Q CA -0.755 55.157 55.803 0.182 0.000 0.816 233 Q CB 2.957 31.783 28.738 0.146 0.000 1.387 233 Q HN 0.647 nan 8.270 nan 0.000 0.413 234 Y N 3.314 123.688 120.300 0.123 0.000 2.442 234 Y HA 0.379 4.930 4.550 0.002 0.000 0.330 234 Y C -1.271 174.762 175.900 0.223 0.000 1.100 234 Y CA -0.705 57.483 58.100 0.146 0.000 1.034 234 Y CB 1.292 39.816 38.460 0.107 0.000 1.285 234 Y HN 0.858 nan 8.280 nan 0.000 0.440 235 F N 5.656 125.226 119.950 -0.634 0.000 3.039 235 F HA -0.320 4.208 4.527 0.002 0.000 0.287 235 F C 0.660 176.351 175.800 -0.181 0.000 0.956 235 F CA 1.515 59.176 58.000 -0.565 0.000 0.971 235 F CB -0.558 38.014 39.000 -0.715 0.000 0.943 235 F HN 0.734 nan 8.300 nan 0.000 0.766 236 K N -1.240 119.151 120.400 -0.014 0.000 3.069 236 K HA -0.241 4.080 4.320 0.002 0.000 0.267 236 K C -0.355 176.294 176.600 0.082 0.000 1.082 236 K CA 1.227 57.531 56.287 0.028 0.000 0.782 236 K CB -0.826 31.672 32.500 -0.003 0.000 1.230 236 K HN 0.404 nan 8.250 nan 0.000 0.488 237 E N 0.534 120.814 120.200 0.132 0.000 2.263 237 E HA 0.130 4.482 4.350 0.002 0.000 0.268 237 E C -0.614 176.073 176.600 0.145 0.000 0.884 237 E CA -0.540 55.943 56.400 0.138 0.000 0.766 237 E CB 1.826 31.622 29.700 0.161 0.000 1.196 237 E HN 0.216 nan 8.360 nan 0.000 0.416 238 S N 1.295 117.055 115.700 0.101 0.000 2.457 238 S HA 0.241 4.712 4.470 0.002 0.000 0.294 238 S C 0.905 175.555 174.600 0.083 0.000 1.201 238 S CA -0.658 57.594 58.200 0.086 0.000 1.112 238 S CB -0.498 62.738 63.200 0.061 0.000 1.018 238 S HN 0.307 nan 8.310 nan 0.000 0.511 239 V N 1.672 121.639 119.914 0.089 0.000 3.613 239 V HA 0.602 4.724 4.120 0.002 0.000 0.283 239 V C 0.872 176.986 176.094 0.034 0.000 1.052 239 V CA -0.795 61.540 62.300 0.058 0.000 0.937 239 V CB 0.668 32.520 31.823 0.047 0.000 1.241 239 V HN 0.786 nan 8.190 nan 0.000 0.429 240 M N -0.617 118.989 119.600 0.011 0.000 2.139 240 M HA 0.485 4.966 4.480 0.002 0.000 0.343 240 M C 0.010 176.303 176.300 -0.011 0.000 0.886 240 M CA 0.467 55.770 55.300 0.005 0.000 1.134 240 M CB 0.209 32.811 32.600 0.002 0.000 2.064 240 M HN 0.995 nan 8.290 nan 0.000 0.699 241 E N -0.781 119.401 120.200 -0.031 0.000 2.416 241 E HA 0.683 5.034 4.350 0.002 0.000 0.280 241 E C -1.937 174.602 176.600 -0.103 0.000 1.055 241 E CA -0.302 56.061 56.400 -0.061 0.000 0.825 241 E CB 1.795 31.459 29.700 -0.060 0.000 1.312 241 E HN 0.081 nan 8.360 nan 0.000 0.452 242 A N 1.317 124.048 122.820 -0.147 0.000 2.489 242 A HA 0.659 4.980 4.320 0.002 0.000 0.293 242 A C -1.743 175.688 177.584 -0.254 0.000 1.004 242 A CA -0.263 51.648 52.037 -0.209 0.000 0.626 242 A CB 1.194 20.063 19.000 -0.219 0.000 1.345 242 A HN 0.671 nan 8.150 nan 0.000 0.447 243 K N -0.678 119.562 120.400 -0.267 0.000 1.833 243 K HA 0.838 5.160 4.320 0.002 0.000 0.253 243 K C 0.270 176.734 176.600 -0.227 0.000 0.656 243 K CA 0.229 56.336 56.287 -0.301 0.000 0.463 243 K CB -0.666 31.678 32.500 -0.260 0.000 1.873 243 K HN 2.332 nan 8.250 nan 0.000 0.599 244 A N 0.465 123.171 122.820 -0.190 0.000 2.602 244 A HA 0.330 4.651 4.320 0.002 0.000 0.257 244 A C 1.474 179.010 177.584 -0.079 0.000 0.973 244 A CA 1.910 53.877 52.037 -0.116 0.000 0.862 244 A CB -1.884 17.060 19.000 -0.093 0.000 0.855 244 A HN 1.938 nan 8.150 nan 0.000 0.492 245 G N 2.248 111.023 108.800 -0.042 0.000 2.245 245 G HA2 -0.251 3.710 3.960 0.002 0.000 0.264 245 G HA3 -0.251 3.710 3.960 0.002 0.000 0.264 245 G C -0.050 174.853 174.900 0.005 0.000 0.985 245 G CA 0.563 45.658 45.100 -0.008 0.000 0.625 245 G HN 0.965 nan 8.290 nan 0.000 0.536 246 D N 0.556 120.934 120.400 -0.037 0.000 2.317 246 D HA 0.466 5.108 4.640 0.002 0.000 0.252 246 D C 0.717 177.055 176.300 0.063 0.000 1.174 246 D CA -0.275 53.729 54.000 0.008 0.000 0.866 246 D CB 1.221 41.899 40.800 -0.202 0.000 1.127 246 D HN 0.401 nan 8.370 nan 0.000 0.467 247 R N 2.323 122.892 120.500 0.115 0.000 2.242 247 R HA 0.349 4.691 4.340 0.002 0.000 0.334 247 R C -0.985 175.295 176.300 -0.033 0.000 1.071 247 R CA -0.395 55.665 56.100 -0.066 0.000 0.922 247 R CB -0.161 29.984 30.300 -0.258 0.000 1.023 247 R HN 0.273 nan 8.270 nan 0.000 0.458 248 V N 0.889 120.816 119.914 0.021 0.000 3.114 248 V HA 0.939 5.060 4.120 0.002 0.000 0.308 248 V C -0.133 176.145 176.094 0.306 0.000 1.168 248 V CA -0.741 61.666 62.300 0.178 0.000 1.015 248 V CB 1.998 33.947 31.823 0.210 0.000 1.050 248 V HN 0.720 nan 8.190 nan 0.000 0.433 249 G N 2.800 111.858 108.800 0.430 0.000 2.372 249 G HA2 0.720 4.681 3.960 0.002 0.000 0.323 249 G HA3 0.720 4.681 3.960 0.002 0.000 0.323 249 G C -0.709 174.321 174.900 0.217 0.000 1.152 249 G CA -0.889 44.432 45.100 0.368 0.000 0.906 249 G HN 0.932 nan 8.290 nan 0.000 0.460 250 M N 0.933 120.632 119.600 0.164 0.000 2.777 250 M HA 0.845 5.327 4.480 0.002 0.000 0.288 250 M C -0.512 175.828 176.300 0.066 0.000 1.181 250 M CA -1.299 54.069 55.300 0.113 0.000 0.758 250 M CB 2.401 35.069 32.600 0.113 0.000 1.757 250 M HN 0.617 nan 8.290 nan 0.000 0.453 251 A N 1.864 124.707 122.820 0.037 0.000 2.667 251 A HA 0.629 4.950 4.320 0.002 0.000 0.291 251 A C -0.869 176.707 177.584 -0.012 0.000 1.123 251 A CA -0.724 51.308 52.037 -0.009 0.000 0.832 251 A CB 0.357 19.357 19.000 0.001 0.000 1.396 251 A HN 0.860 nan 8.150 nan 0.000 0.401 252 I N -1.114 119.439 120.570 -0.029 0.000 2.918 252 I HA 0.687 4.859 4.170 0.002 0.000 0.316 252 I C -0.195 175.897 176.117 -0.040 0.000 1.001 252 I CA -0.774 60.513 61.300 -0.022 0.000 1.142 252 I CB 1.379 39.368 38.000 -0.018 0.000 1.356 252 I HN 0.510 nan 8.210 nan 0.000 0.524 253 Q N 2.402 122.185 119.800 -0.028 0.000 2.316 253 Q HA 0.553 4.894 4.340 0.002 0.000 0.264 253 Q C 0.132 176.113 176.000 -0.031 0.000 0.987 253 Q CA -0.257 55.527 55.803 -0.031 0.000 0.852 253 Q CB 2.112 30.838 28.738 -0.020 0.000 1.287 253 Q HN 1.174 nan 8.270 nan 0.000 0.448 254 G N 0.977 109.755 108.800 -0.038 0.000 3.211 254 G HA2 -0.131 3.830 3.960 0.002 0.000 0.202 254 G HA3 -0.131 3.830 3.960 0.002 0.000 0.202 254 G C -0.380 174.493 174.900 -0.044 0.000 1.035 254 G CA 0.157 45.236 45.100 -0.036 0.000 0.846 254 G HN 0.796 nan 8.290 nan 0.000 0.464 255 V N -0.600 119.279 119.914 -0.059 0.000 2.697 255 V HA 0.540 4.661 4.120 0.002 0.000 0.296 255 V C -0.862 175.179 176.094 -0.089 0.000 1.140 255 V CA -1.366 60.893 62.300 -0.068 0.000 0.921 255 V CB 1.231 33.013 31.823 -0.069 0.000 1.036 255 V HN 0.220 nan 8.190 nan 0.000 0.438 256 D N 3.438 123.788 120.400 -0.083 0.000 2.749 256 D HA -0.007 4.635 4.640 0.002 0.000 0.222 256 D C 1.461 177.686 176.300 -0.125 0.000 1.131 256 D CA 0.951 54.895 54.000 -0.092 0.000 0.845 256 D CB 1.435 42.193 40.800 -0.071 0.000 1.196 256 D HN 0.951 nan 8.370 nan 0.000 0.503 257 A N 3.148 125.890 122.820 -0.129 0.000 1.902 257 A HA -0.241 4.080 4.320 0.002 0.000 0.217 257 A C 1.950 179.429 177.584 -0.175 0.000 1.181 257 A CA 1.807 53.758 52.037 -0.143 0.000 0.623 257 A CB -0.365 18.569 19.000 -0.110 0.000 0.818 257 A HN 0.499 nan 8.150 nan 0.000 0.443 258 K N 0.267 120.589 120.400 -0.129 0.000 2.448 258 K HA -0.208 4.114 4.320 0.002 0.000 0.200 258 K C 1.678 178.126 176.600 -0.253 0.000 1.045 258 K CA 2.041 58.252 56.287 -0.127 0.000 0.933 258 K CB -0.430 32.039 32.500 -0.051 0.000 0.755 258 K HN 0.693 nan 8.250 nan 0.000 0.481 259 Q N -0.524 119.096 119.800 -0.300 0.000 2.392 259 Q HA 0.244 4.585 4.340 0.002 0.000 0.219 259 Q C 0.086 175.703 176.000 -0.639 0.000 0.895 259 Q CA -0.020 55.566 55.803 -0.362 0.000 0.929 259 Q CB 0.361 28.997 28.738 -0.169 0.000 1.077 259 Q HN 0.318 nan 8.270 nan 0.000 0.532 260 I N 0.316 120.551 120.570 -0.558 0.000 2.720 260 I HA 0.137 4.308 4.170 0.002 0.000 0.287 260 I C -0.767 174.894 176.117 -0.758 0.000 1.090 260 I CA -0.357 60.659 61.300 -0.474 0.000 1.384 260 I CB 0.257 38.121 38.000 -0.227 0.000 1.420 260 I HN -0.097 nan 8.210 nan 0.000 0.575 261 Y N 1.959 122.255 120.300 -0.007 0.000 2.513 261 Y HA 0.327 4.879 4.550 0.002 0.000 0.340 261 Y C 0.774 176.669 175.900 -0.007 0.000 1.055 261 Y CA -1.293 56.803 58.100 -0.006 0.000 1.020 261 Y CB 1.392 39.847 38.460 -0.009 0.000 1.301 261 Y HN 0.447 nan 8.280 nan 0.000 0.453 262 R N 1.515 122.118 120.500 0.171 0.000 2.224 262 R HA -0.209 4.132 4.340 0.002 0.000 0.255 262 R C 1.037 177.380 176.300 0.072 0.000 1.130 262 R CA 2.077 58.228 56.100 0.084 0.000 0.957 262 R CB -0.560 29.774 30.300 0.057 0.000 0.907 262 R HN 0.949 nan 8.270 nan 0.000 0.446 266 L N 4.456 125.612 121.223 -0.110 0.000 2.292 266 L HA 0.757 5.098 4.340 0.002 0.000 0.284 266 L C -0.591 176.067 176.870 -0.353 0.000 1.065 266 L CA 0.698 55.424 54.840 -0.191 0.000 0.806 266 L CB 1.221 43.170 42.059 -0.184 0.000 1.175 266 L HN 0.870 nan 8.230 nan 0.000 0.431 267 T N 2.388 116.770 114.554 -0.288 0.000 2.853 267 T HA 0.177 4.528 4.350 0.002 0.000 0.311 267 T C -0.888 173.723 174.700 -0.149 0.000 1.307 267 T CA -0.390 61.536 62.100 -0.289 0.000 1.019 267 T CB 1.500 70.312 68.868 -0.092 0.000 1.264 267 T HN 0.704 nan 8.240 nan 0.000 0.497 268 S N 2.845 118.505 115.700 -0.067 0.000 2.457 268 S HA 0.155 4.626 4.470 0.002 0.000 0.294 268 S C 1.502 176.123 174.600 0.035 0.000 1.201 268 S CA 0.325 58.545 58.200 0.034 0.000 1.112 268 S CB -0.394 62.882 63.200 0.127 0.000 1.018 268 S HN 0.765 nan 8.310 nan 0.000 0.511 269 K N 2.761 123.166 120.400 0.009 0.000 2.635 269 K HA -0.275 4.046 4.320 0.002 0.000 0.203 269 K C 0.750 177.346 176.600 -0.006 0.000 0.873 269 K CA 2.464 58.750 56.287 -0.002 0.000 0.919 269 K CB -0.746 31.758 32.500 0.006 0.000 1.309 269 K HN 0.876 nan 8.250 nan 0.000 0.542 270 D N 1.256 121.666 120.400 0.017 0.000 2.644 270 D HA -0.023 4.618 4.640 0.002 0.000 0.252 270 D C -0.364 175.920 176.300 -0.027 0.000 1.254 270 D CA 0.300 54.304 54.000 0.006 0.000 0.884 270 D CB -0.882 39.940 40.800 0.038 0.000 1.034 270 D HN 0.060 nan 8.370 nan 0.000 0.473 271 T N 0.544 115.059 114.554 -0.064 0.000 2.939 271 T HA -0.052 4.299 4.350 0.002 0.000 0.312 271 T C 1.294 175.777 174.700 -0.361 0.000 1.064 271 T CA 0.181 62.167 62.100 -0.190 0.000 1.136 271 T CB 1.391 70.169 68.868 -0.151 0.000 1.035 271 T HN 0.197 nan 8.240 nan 0.000 0.538 272 K N 1.139 121.064 120.400 -0.792 0.000 2.308 272 K HA 0.190 4.512 4.320 0.002 0.000 0.197 272 K C 0.802 177.133 176.600 -0.449 0.000 1.049 272 K CA 0.136 56.041 56.287 -0.637 0.000 0.991 272 K CB 0.116 32.115 32.500 -0.835 0.000 0.836 272 K HN 0.494 nan 8.250 nan 0.000 0.500 273 L N 1.810 122.754 121.223 -0.466 0.000 2.468 273 L HA 0.012 4.353 4.340 0.002 0.000 0.253 273 L C 0.346 177.072 176.870 -0.241 0.000 1.237 273 L CA 0.151 54.839 54.840 -0.253 0.000 0.823 273 L CB -0.028 41.946 42.059 -0.142 0.000 1.124 273 L HN 0.194 nan 8.230 nan 0.000 0.504 274 Q N -1.669 117.976 119.800 -0.258 0.000 2.804 274 Q HA 0.304 4.645 4.340 0.002 0.000 0.302 274 Q C -1.293 174.552 176.000 -0.258 0.000 0.885 274 Q CA -0.945 54.701 55.803 -0.261 0.000 0.759 274 Q CB 1.043 29.601 28.738 -0.300 0.000 1.465 274 Q HN 0.395 nan 8.270 nan 0.000 0.432 275 T N 1.049 115.485 114.554 -0.195 0.000 2.902 275 T HA 0.350 4.702 4.350 0.002 0.000 0.301 275 T C -0.645 173.937 174.700 -0.196 0.000 1.012 275 T CA 0.087 62.098 62.100 -0.148 0.000 1.151 275 T CB 0.246 69.055 68.868 -0.099 0.000 0.946 275 T HN 0.314 nan 8.240 nan 0.000 0.542 276 V N 3.941 123.771 119.914 -0.139 0.000 2.588 276 V HA 0.334 4.455 4.120 0.002 0.000 0.304 276 V C 0.468 176.560 176.094 -0.003 0.000 1.042 276 V CA -0.587 61.652 62.300 -0.102 0.000 0.877 276 V CB 2.032 33.818 31.823 -0.062 0.000 0.996 276 V HN 0.869 nan 8.190 nan 0.000 0.425 277 D N 2.225 122.643 120.400 0.030 0.000 2.473 277 D HA 0.161 4.803 4.640 0.002 0.000 0.230 277 D C 0.110 176.460 176.300 0.085 0.000 1.097 277 D CA 0.467 54.494 54.000 0.045 0.000 0.861 277 D CB 0.733 41.550 40.800 0.028 0.000 1.114 277 D HN 0.422 nan 8.370 nan 0.000 0.500 278 K N 0.845 121.317 120.400 0.120 0.000 2.553 278 K HA 0.373 4.695 4.320 0.002 0.000 0.250 278 K C -0.816 175.906 176.600 0.203 0.000 0.953 278 K CA -0.572 55.804 56.287 0.148 0.000 0.800 278 K CB 2.569 35.142 32.500 0.123 0.000 1.243 278 K HN 0.079 nan 8.250 nan 0.000 0.435 279 I N 0.854 121.514 120.570 0.151 0.000 3.170 279 I HA 0.637 4.808 4.170 0.002 0.000 0.312 279 I C -1.207 174.881 176.117 -0.047 0.000 1.085 279 I CA -1.218 60.108 61.300 0.043 0.000 0.999 279 I CB 2.164 40.145 38.000 -0.031 0.000 1.233 279 I HN 0.300 nan 8.210 nan 0.000 0.467 280 V N 3.011 122.811 119.914 -0.190 0.000 3.048 280 V HA 0.907 5.028 4.120 0.002 0.000 0.303 280 V C -0.840 175.192 176.094 -0.103 0.000 1.214 280 V CA -0.223 62.063 62.300 -0.022 0.000 0.984 280 V CB 1.629 33.498 31.823 0.078 0.000 1.054 280 V HN 0.992 nan 8.190 nan 0.000 0.430 281 A N 3.160 126.014 122.820 0.056 0.000 2.586 281 A HA 0.784 5.106 4.320 0.002 0.000 0.290 281 A C -1.417 176.120 177.584 -0.079 0.000 1.086 281 A CA -0.746 51.267 52.037 -0.040 0.000 0.665 281 A CB 1.833 20.706 19.000 -0.212 0.000 1.279 281 A HN 0.716 nan 8.150 nan 0.000 0.423 282 K N 1.891 122.079 120.400 -0.354 0.000 2.281 282 K HA 0.491 4.812 4.320 0.002 0.000 0.272 282 K C -0.090 176.215 176.600 -0.491 0.000 1.048 282 K CA -0.534 55.240 56.287 -0.855 0.000 0.898 282 K CB 0.224 32.252 32.500 -0.787 0.000 1.128 282 K HN 0.673 nan 8.250 nan 0.000 0.460 283 I N 1.021 121.352 120.570 -0.397 0.000 2.713 283 I HA 0.262 4.433 4.170 0.002 0.000 0.300 283 I C -0.160 175.852 176.117 -0.175 0.000 1.009 283 I CA -0.313 60.856 61.300 -0.219 0.000 1.305 283 I CB 1.371 39.314 38.000 -0.096 0.000 1.430 283 I HN 0.731 nan 8.210 nan 0.000 0.546 284 K N 4.832 125.186 120.400 -0.077 0.000 2.896 284 K HA 0.382 4.703 4.320 0.002 0.000 0.210 284 K C 0.010 176.708 176.600 0.164 0.000 1.116 284 K CA -0.597 55.718 56.287 0.048 0.000 1.050 284 K CB 0.334 32.926 32.500 0.154 0.000 0.812 284 K HN 0.777 nan 8.250 nan 0.000 0.462 285 I N 3.201 123.827 120.570 0.093 0.000 3.015 285 I HA -0.166 4.005 4.170 0.002 0.000 0.309 285 I C 0.435 176.666 176.117 0.191 0.000 1.229 285 I CA 0.471 61.830 61.300 0.099 0.000 1.430 285 I CB 0.462 38.496 38.000 0.058 0.000 1.347 285 I HN 0.450 nan 8.210 nan 0.000 0.544 286 S N 3.603 119.453 115.700 0.250 0.000 2.596 286 S HA -0.017 4.454 4.470 0.002 0.000 0.260 286 S C 0.602 175.229 174.600 0.044 0.000 1.336 286 S CA 0.042 58.361 58.200 0.198 0.000 0.993 286 S CB 1.354 64.710 63.200 0.260 0.000 0.923 286 S HN 0.807 nan 8.310 nan 0.000 0.567 287 D N -0.183 120.141 120.400 -0.127 0.000 2.301 287 D HA 0.089 4.730 4.640 0.002 0.000 0.206 287 D C 1.433 177.556 176.300 -0.294 0.000 0.979 287 D CA 0.285 54.013 54.000 -0.452 0.000 0.874 287 D CB -0.247 40.417 40.800 -0.226 0.000 0.968 287 D HN 0.601 nan 8.370 nan 0.000 0.510 288 I N 0.220 120.738 120.570 -0.086 0.000 2.394 288 I HA -0.095 4.077 4.170 0.002 0.000 0.251 288 I C 1.734 177.832 176.117 -0.031 0.000 1.136 288 I CA 0.642 61.920 61.300 -0.037 0.000 1.425 288 I CB -0.388 37.628 38.000 0.027 0.000 1.079 288 I HN 0.129 nan 8.210 nan 0.000 0.425 289 F N 2.037 121.923 119.950 -0.107 0.000 2.661 289 F HA 0.129 4.658 4.527 0.002 0.000 0.298 289 F C 0.921 176.641 175.800 -0.134 0.000 1.137 289 F CA 0.174 58.123 58.000 -0.086 0.000 1.454 289 F CB -0.073 38.892 39.000 -0.058 0.000 1.103 289 F HN -0.103 nan 8.300 nan 0.000 0.577 290 K N -1.348 118.629 120.400 -0.705 0.000 2.701 290 K HA -0.231 4.090 4.320 0.002 0.000 0.829 290 K C -1.511 174.475 176.600 -1.024 0.000 2.061 290 K CA 0.640 56.430 56.287 -0.829 0.000 1.347 290 K CB -1.331 30.820 32.500 -0.582 0.000 2.525 290 K HN 0.192 nan 8.250 nan 0.000 0.243 291 Y N 0.534 120.626 120.300 -0.347 0.000 2.391 291 Y HA 0.606 5.157 4.550 0.002 0.000 0.341 291 Y C 0.022 175.844 175.900 -0.130 0.000 0.965 291 Y CA -0.803 57.215 58.100 -0.137 0.000 1.067 291 Y CB 1.952 40.389 38.460 -0.038 0.000 1.199 291 Y HN 0.471 nan 8.280 nan 0.000 0.450 292 N N 3.521 122.312 118.700 0.153 0.000 2.999 292 N HA 0.237 4.978 4.740 0.002 0.000 0.244 292 N C -2.212 173.424 175.510 0.210 0.000 1.106 292 N CA -0.300 52.830 53.050 0.134 0.000 1.018 292 N CB 1.152 39.676 38.487 0.062 0.000 1.600 292 N HN 0.788 nan 8.380 nan 0.000 0.621 293 L N 2.725 124.028 121.223 0.133 0.000 2.581 293 L HA 0.327 4.669 4.340 0.002 0.000 0.241 293 L C 0.252 177.159 176.870 0.061 0.000 1.265 293 L CA -0.566 54.335 54.840 0.100 0.000 0.954 293 L CB 0.966 43.075 42.059 0.083 0.000 1.269 293 L HN 0.305 nan 8.230 nan 0.000 0.475 294 T N 3.770 118.358 114.554 0.057 0.000 2.765 294 T HA 0.103 4.455 4.350 0.002 0.000 0.284 294 T C -2.021 172.690 174.700 0.018 0.000 0.946 294 T CA -0.620 61.501 62.100 0.035 0.000 1.185 294 T CB 0.007 68.895 68.868 0.033 0.000 0.887 294 T HN 0.279 nan 8.240 nan 0.000 0.532 295 P HA -0.014 nan 4.420 nan 0.000 0.266 295 P C 0.033 177.336 177.300 0.006 0.000 1.195 295 P CA -0.174 62.937 63.100 0.018 0.000 0.768 295 P CB 0.428 32.145 31.700 0.028 0.000 0.838 296 K N 2.331 122.729 120.400 -0.003 0.000 5.728 296 K HA -0.157 4.164 4.320 0.002 0.000 0.427 296 K C -0.752 175.837 176.600 -0.018 0.000 1.056 296 K CA 0.967 57.248 56.287 -0.011 0.000 1.274 296 K CB -1.520 30.982 32.500 0.004 0.000 1.831 296 K HN 0.687 nan 8.250 nan 0.000 0.384 297 M N 1.709 121.284 119.600 -0.042 0.000 2.151 297 M HA 0.367 4.849 4.480 0.002 0.000 0.290 297 M C 0.108 176.381 176.300 -0.045 0.000 0.965 297 M CA -0.853 54.425 55.300 -0.037 0.000 0.930 297 M CB 1.604 34.179 32.600 -0.041 0.000 1.560 297 M HN 0.206 nan 8.290 nan 0.000 0.438 298 K N 2.917 123.308 120.400 -0.015 0.000 2.363 298 K HA 0.497 4.818 4.320 0.002 0.000 0.289 298 K C -0.460 176.151 176.600 0.018 0.000 1.063 298 K CA -0.635 55.657 56.287 0.008 0.000 0.967 298 K CB 0.553 33.071 32.500 0.030 0.000 0.987 298 K HN 0.712 nan 8.250 nan 0.000 0.473 299 V N 0.203 120.138 119.914 0.033 0.000 3.040 299 V HA 0.414 4.536 4.120 0.002 0.000 0.312 299 V C -0.579 175.636 176.094 0.203 0.000 1.115 299 V CA -1.002 61.331 62.300 0.055 0.000 0.998 299 V CB 1.391 33.210 31.823 -0.006 0.000 1.042 299 V HN 0.893 nan 8.190 nan 0.000 0.433 300 H N 1.691 120.779 119.070 0.030 0.000 2.546 300 H HA 0.697 5.254 4.556 0.002 0.000 0.365 300 H C -0.974 174.400 175.328 0.076 0.000 1.220 300 H CA -0.467 55.611 56.048 0.049 0.000 1.386 300 H CB 1.835 31.618 29.762 0.036 0.000 1.510 300 H HN 0.599 nan 8.280 nan 0.000 0.591 301 L N 1.763 123.104 121.223 0.197 0.000 2.482 301 L HA 0.246 4.587 4.340 0.002 0.000 0.263 301 L C -1.201 175.729 176.870 0.100 0.000 0.957 301 L CA -0.598 54.339 54.840 0.162 0.000 0.836 301 L CB 1.953 44.136 42.059 0.207 0.000 1.324 301 L HN 0.578 nan 8.230 nan 0.000 0.406 302 N N 3.604 122.358 118.700 0.089 0.000 2.437 302 N HA 0.308 5.049 4.740 0.002 0.000 0.243 302 N C -1.073 174.479 175.510 0.069 0.000 1.041 302 N CA -0.058 53.035 53.050 0.071 0.000 0.940 302 N CB 1.697 40.227 38.487 0.070 0.000 1.133 302 N HN 0.433 nan 8.380 nan 0.000 0.506 303 V N 2.151 122.097 119.914 0.054 0.000 2.180 303 V HA 0.238 4.360 4.120 0.002 0.000 0.265 303 V C 0.868 176.997 176.094 0.058 0.000 1.214 303 V CA -0.757 61.574 62.300 0.050 0.000 1.130 303 V CB 0.242 32.090 31.823 0.040 0.000 1.266 303 V HN 0.826 nan 8.190 nan 0.000 0.473 304 G N 5.766 114.614 108.800 0.079 0.000 2.318 304 G HA2 -0.211 3.751 3.960 0.002 0.000 0.218 304 G HA3 -0.211 3.751 3.960 0.002 0.000 0.218 304 G C 0.659 175.598 174.900 0.065 0.000 0.329 304 G CA 0.829 45.980 45.100 0.085 0.000 1.034 304 G HN 0.677 nan 8.290 nan 0.000 0.438 305 M N -0.754 118.881 119.600 0.057 0.000 3.050 305 M HA -0.145 4.336 4.480 0.002 0.000 0.221 305 M C 0.343 176.663 176.300 0.033 0.000 0.558 305 M CA 1.167 56.493 55.300 0.044 0.000 0.848 305 M CB -1.651 30.976 32.600 0.046 0.000 3.017 305 M HN 0.606 nan 8.290 nan 0.000 0.301 306 L N 0.991 122.235 121.223 0.035 0.000 2.388 306 L HA 0.720 5.061 4.340 0.002 0.000 0.264 306 L C -0.479 176.405 176.870 0.023 0.000 0.998 306 L CA -0.796 54.058 54.840 0.024 0.000 0.817 306 L CB 2.498 44.570 42.059 0.021 0.000 1.338 306 L HN 0.194 nan 8.230 nan 0.000 0.414 307 I N 2.155 122.730 120.570 0.008 0.000 2.447 307 I HA 0.578 4.749 4.170 0.002 0.000 0.287 307 I C -0.510 175.582 176.117 -0.042 0.000 1.023 307 I CA -0.979 60.325 61.300 0.006 0.000 1.083 307 I CB 1.782 39.793 38.000 0.017 0.000 1.245 307 I HN 0.244 nan 8.210 nan 0.000 0.434 308 V N 2.958 122.853 119.914 -0.031 0.000 2.588 308 V HA 0.661 4.782 4.120 0.002 0.000 0.304 308 V C -2.838 173.199 176.094 -0.096 0.000 1.042 308 V CA -2.450 59.809 62.300 -0.069 0.000 0.877 308 V CB 1.540 33.358 31.823 -0.008 0.000 0.996 308 V HN 0.508 nan 8.190 nan 0.000 0.425 309 P HA 0.584 nan 4.420 nan 0.000 0.267 309 P C -0.118 177.193 177.300 0.019 0.000 1.205 309 P CA 0.655 63.665 63.100 -0.149 0.000 0.765 309 P CB 0.956 32.559 31.700 -0.161 0.000 0.828 310 A N 2.359 125.235 122.820 0.095 0.000 2.456 310 A HA 0.588 4.909 4.320 0.002 0.000 0.294 310 A C -1.236 176.400 177.584 0.087 0.000 1.057 310 A CA -0.514 51.584 52.037 0.102 0.000 0.623 310 A CB 0.681 19.768 19.000 0.145 0.000 1.338 310 A HN 0.351 nan 8.150 nan 0.000 0.464 311 V N -1.954 117.997 119.914 0.060 0.000 2.495 311 V HA 0.929 5.050 4.120 0.002 0.000 0.298 311 V C 0.378 176.415 176.094 -0.094 0.000 1.031 311 V CA 0.033 62.330 62.300 -0.004 0.000 0.871 311 V CB 0.589 32.418 31.823 0.009 0.000 0.988 311 V HN 2.239 nan 8.190 nan 0.000 0.432 312 A N 4.199 126.876 122.820 -0.238 0.000 2.517 312 A HA 1.037 5.358 4.320 0.002 0.000 0.280 312 A C 0.088 177.538 177.584 -0.223 0.000 1.353 312 A CA -0.171 51.570 52.037 -0.494 0.000 0.907 312 A CB 1.328 19.890 19.000 -0.731 0.000 1.495 312 A HN 2.368 nan 8.150 nan 0.000 0.506 313 V N -3.741 116.055 119.914 -0.197 0.000 3.069 313 V HA 0.312 4.433 4.120 0.002 0.000 0.242 313 V C -3.159 172.977 176.094 0.070 0.000 1.740 313 V CA -1.129 61.158 62.300 -0.021 0.000 0.854 313 V CB 0.265 32.118 31.823 0.050 0.000 1.173 313 V HN 0.869 nan 8.190 nan 0.000 0.504 314 P HA 0.829 nan 4.420 nan 0.000 0.277 314 P C -0.874 176.538 177.300 0.186 0.000 1.271 314 P CA -0.074 63.028 63.100 0.004 0.000 0.795 314 P CB 1.452 33.132 31.700 -0.033 0.000 1.101 315 F N -4.006 116.004 119.950 0.099 0.000 2.799 315 F HA 0.685 5.214 4.527 0.002 0.000 0.316 315 F C -1.694 174.162 175.800 0.094 0.000 1.155 315 F CA -1.144 56.899 58.000 0.072 0.000 0.916 315 F CB 1.149 40.174 39.000 0.041 0.000 1.294 315 F HN 0.279 nan 8.300 nan 0.000 0.447 316 K N 1.880 122.478 120.400 0.329 0.000 2.498 316 K HA 0.374 4.695 4.320 0.002 0.000 0.254 316 K C -1.268 175.435 176.600 0.172 0.000 0.933 316 K CA -1.039 55.375 56.287 0.212 0.000 0.806 316 K CB 1.960 34.537 32.500 0.129 0.000 1.301 316 K HN 0.845 nan 8.250 nan 0.000 0.432 317 K N 2.925 123.386 120.400 0.101 0.000 2.295 317 K HA 0.203 4.525 4.320 0.002 0.000 0.270 317 K C -1.333 175.303 176.600 0.060 0.000 1.011 317 K CA -0.072 56.242 56.287 0.045 0.000 0.953 317 K CB 1.038 33.532 32.500 -0.010 0.000 0.956 317 K HN 0.322 nan 8.250 nan 0.000 0.477 318 V N 3.522 123.472 119.914 0.061 0.000 2.509 318 V HA 0.119 4.241 4.120 0.002 0.000 0.289 318 V C -0.595 175.562 176.094 0.105 0.000 1.026 318 V CA -0.837 61.515 62.300 0.085 0.000 0.872 318 V CB 1.787 33.669 31.823 0.099 0.000 1.017 318 V HN 0.835 nan 8.190 nan 0.000 0.436 319 T N 5.945 120.551 114.554 0.087 0.000 3.414 319 T HA 0.289 4.640 4.350 0.002 0.000 0.304 319 T C -0.424 174.348 174.700 0.119 0.000 1.241 319 T CA 0.140 62.281 62.100 0.068 0.000 1.076 319 T CB -0.714 68.177 68.868 0.037 0.000 1.134 319 T HN 0.496 nan 8.240 nan 0.000 0.759 320 F N 2.236 122.185 119.950 -0.001 0.000 2.361 320 F HA 0.618 5.146 4.527 0.002 0.000 0.364 320 F C 0.931 176.730 175.800 -0.003 0.000 1.117 320 F CA -0.668 57.331 58.000 -0.001 0.000 1.071 320 F CB 0.299 39.299 39.000 -0.000 0.000 1.188 320 F HN 0.553 nan 8.300 nan 0.000 0.464 321 G N 5.818 114.449 108.800 -0.283 0.000 5.218 321 G HA2 -0.388 3.573 3.960 0.002 0.000 0.342 321 G HA3 -0.388 3.573 3.960 0.002 0.000 0.342 321 G C 0.802 175.516 174.900 -0.311 0.000 1.391 321 G CA 0.926 45.791 45.100 -0.391 0.000 1.096 321 G HN 0.741 nan 8.290 nan 0.000 0.831 322 K N 0.156 120.306 120.400 -0.416 0.000 2.918 322 K HA 0.537 4.858 4.320 0.002 0.000 0.318 322 K C 0.691 177.196 176.600 -0.159 0.000 0.995 322 K CA 0.079 56.222 56.287 -0.240 0.000 1.187 322 K CB -0.247 32.112 32.500 -0.236 0.000 1.413 322 K HN 0.327 nan 8.250 nan 0.000 0.556 323 T N 2.378 116.867 114.554 -0.109 0.000 2.898 323 T HA -0.007 4.344 4.350 0.002 0.000 0.301 323 T C -0.205 174.466 174.700 -0.048 0.000 1.049 323 T CA -0.404 61.658 62.100 -0.065 0.000 1.095 323 T CB 0.356 69.194 68.868 -0.050 0.000 0.976 323 T HN 0.430 nan 8.240 nan 0.000 0.539 324 E N 2.208 122.395 120.200 -0.021 0.000 2.502 324 E HA 0.017 4.369 4.350 0.002 0.000 0.261 324 E C -0.250 176.351 176.600 0.001 0.000 0.974 324 E CA 0.180 56.582 56.400 0.004 0.000 0.936 324 E CB 0.758 30.459 29.700 0.002 0.000 0.926 324 E HN 0.507 nan 8.360 nan 0.000 0.459 325 E N 1.908 122.128 120.200 0.034 0.000 2.263 325 E HA 0.284 4.635 4.350 0.002 0.000 0.264 325 E C -0.822 175.784 176.600 0.011 0.000 0.923 325 E CA -0.991 55.422 56.400 0.022 0.000 0.802 325 E CB 1.518 31.262 29.700 0.073 0.000 1.228 325 E HN 0.473 nan 8.360 nan 0.000 0.417 326 N N 2.001 120.681 118.700 -0.033 0.000 2.342 326 N HA 0.423 5.164 4.740 0.002 0.000 0.293 326 N C -0.617 174.893 175.510 0.001 0.000 1.026 326 N CA -0.383 52.648 53.050 -0.033 0.000 0.857 326 N CB 1.422 39.766 38.487 -0.238 0.000 1.256 326 N HN 0.270 nan 8.380 nan 0.000 0.484 327 I N -1.406 119.216 120.570 0.087 0.000 3.174 327 I HA 0.435 4.607 4.170 0.002 0.000 0.313 327 I C 0.135 176.338 176.117 0.143 0.000 1.155 327 I CA -1.076 60.275 61.300 0.084 0.000 0.977 327 I CB 0.703 38.736 38.000 0.054 0.000 1.248 327 I HN 0.241 nan 8.210 nan 0.000 0.453 328 I N 3.365 123.997 120.570 0.104 0.000 3.051 328 I HA -0.079 4.093 4.170 0.002 0.000 0.290 328 I C 0.275 176.448 176.117 0.092 0.000 1.166 328 I CA 0.323 61.687 61.300 0.106 0.000 1.479 328 I CB -0.989 37.050 38.000 0.064 0.000 1.505 328 I HN 0.468 nan 8.210 nan 0.000 0.654 329 L N 7.552 128.843 121.223 0.113 0.000 2.505 329 L HA 0.074 4.415 4.340 0.002 0.000 0.279 329 L C 1.366 178.269 176.870 0.055 0.000 1.211 329 L CA 0.526 55.412 54.840 0.077 0.000 1.059 329 L CB -0.594 41.508 42.059 0.072 0.000 1.340 329 L HN 0.407 nan 8.230 nan 0.000 0.447 330 N N 1.487 120.214 118.700 0.045 0.000 2.446 330 N HA -0.068 4.673 4.740 0.002 0.000 0.179 330 N C -0.080 175.450 175.510 0.033 0.000 1.054 330 N CA 0.128 53.200 53.050 0.037 0.000 0.905 330 N CB 0.272 38.776 38.487 0.029 0.000 0.973 330 N HN 0.608 nan 8.380 nan 0.000 0.448 331 E N 0.244 120.462 120.200 0.029 0.000 2.498 331 E HA 0.015 4.366 4.350 0.002 0.000 0.252 331 E C -0.618 175.998 176.600 0.028 0.000 1.025 331 E CA 0.192 56.604 56.400 0.019 0.000 0.938 331 E CB 0.815 30.520 29.700 0.008 0.000 0.947 331 E HN -0.086 nan 8.360 nan 0.000 0.478 332 V N 6.026 125.955 119.914 0.024 0.000 2.383 332 V HA 0.196 4.317 4.120 0.002 0.000 0.275 332 V C 0.580 176.674 176.094 0.000 0.000 1.036 332 V CA -0.373 61.952 62.300 0.042 0.000 0.889 332 V CB -0.028 31.819 31.823 0.040 0.000 0.985 332 V HN 0.747 nan 8.190 nan 0.000 0.459 333 I N 3.924 124.484 120.570 -0.017 0.000 6.132 333 I HA -0.244 3.927 4.170 0.002 0.000 0.126 333 I C 0.936 176.906 176.117 -0.245 0.000 1.821 333 I CA 0.421 61.569 61.300 -0.254 0.000 2.038 333 I CB -1.558 36.341 38.000 -0.168 0.000 3.442 333 I HN 0.689 nan 8.210 nan 0.000 0.169 334 S N -0.191 115.400 115.700 -0.182 0.000 2.613 334 S HA 0.555 5.027 4.470 0.002 0.000 0.235 334 S C 0.787 175.316 174.600 -0.119 0.000 1.073 334 S CA 0.498 58.626 58.200 -0.120 0.000 0.899 334 S CB 1.633 64.803 63.200 -0.050 0.000 0.818 334 S HN 0.941 nan 8.310 nan 0.000 0.484 335 G N 0.999 109.728 108.800 -0.118 0.000 2.356 335 G HA2 0.255 4.216 3.960 0.002 0.000 0.281 335 G HA3 0.255 4.216 3.960 0.002 0.000 0.281 335 G C -0.869 174.031 174.900 0.001 0.000 1.246 335 G CA -0.347 44.712 45.100 -0.068 0.000 0.889 335 G HN 0.083 nan 8.290 nan 0.000 0.486 336 N N 0.253 118.964 118.700 0.017 0.000 3.014 336 N HA 0.235 4.976 4.740 0.002 0.000 0.307 336 N C 0.678 176.201 175.510 0.021 0.000 1.362 336 N CA 0.560 53.630 53.050 0.033 0.000 0.714 336 N CB 0.167 38.664 38.487 0.018 0.000 1.349 336 N HN 0.904 nan 8.380 nan 0.000 0.452 342 F N 0.410 120.430 119.950 0.117 0.000 2.661 342 F HA 0.823 5.351 4.527 0.002 0.000 0.347 342 F C 0.254 176.100 175.800 0.076 0.000 1.086 342 F CA -1.094 56.958 58.000 0.087 0.000 1.016 342 F CB 1.390 40.434 39.000 0.072 0.000 1.368 342 F HN 0.478 nan 8.300 nan 0.000 0.505 343 E N 2.214 122.575 120.200 0.269 0.000 2.361 343 E HA 0.333 4.684 4.350 0.002 0.000 0.270 343 E C -1.223 175.463 176.600 0.142 0.000 0.911 343 E CA -0.245 56.252 56.400 0.162 0.000 0.818 343 E CB 1.941 31.704 29.700 0.105 0.000 1.332 343 E HN 0.426 nan 8.360 nan 0.000 0.402 344 L N 0.854 122.152 121.223 0.126 0.000 2.439 344 L HA 0.351 4.692 4.340 0.002 0.000 0.259 344 L C 1.297 178.200 176.870 0.056 0.000 1.129 344 L CA -0.422 54.475 54.840 0.095 0.000 0.803 344 L CB 0.749 42.858 42.059 0.084 0.000 1.161 344 L HN 0.454 nan 8.230 nan 0.000 0.462 345 E N 0.095 120.317 120.200 0.035 0.000 2.474 345 E HA 0.150 4.502 4.350 0.002 0.000 0.195 345 E C -0.607 175.994 176.600 0.002 0.000 1.039 345 E CA 0.185 56.594 56.400 0.015 0.000 0.881 345 E CB 0.647 30.348 29.700 0.001 0.000 0.970 345 E HN 0.545 nan 8.360 nan 0.000 0.486 346 E N 0.500 120.703 120.200 0.006 0.000 2.401 346 E HA 0.100 4.452 4.350 0.002 0.000 0.283 346 E C -1.410 175.191 176.600 0.002 0.000 1.053 346 E CA -0.754 55.644 56.400 -0.004 0.000 0.842 346 E CB 1.205 30.894 29.700 -0.018 0.000 1.222 346 E HN -0.140 nan 8.360 nan 0.000 0.429 347 K N 1.414 121.811 120.400 -0.006 0.000 2.349 347 K HA 0.339 4.661 4.320 0.002 0.000 0.288 347 K C -0.361 176.231 176.600 -0.013 0.000 1.058 347 K CA -0.293 55.987 56.287 -0.011 0.000 0.953 347 K CB 0.616 33.102 32.500 -0.023 0.000 0.997 347 K HN 0.201 nan 8.250 nan 0.000 0.477 348 V N 4.080 123.989 119.914 -0.009 0.000 2.540 348 V HA 0.268 4.390 4.120 0.002 0.000 0.302 348 V C 0.407 176.487 176.094 -0.023 0.000 1.035 348 V CA -1.086 61.212 62.300 -0.005 0.000 0.873 348 V CB 1.671 33.505 31.823 0.017 0.000 0.992 348 V HN 0.600 nan 8.190 nan 0.000 0.428 349 L N 4.478 125.687 121.223 -0.024 0.000 2.562 349 L HA 0.478 4.819 4.340 0.002 0.000 0.271 349 L C 0.509 177.373 176.870 -0.010 0.000 1.167 349 L CA 0.623 55.438 54.840 -0.043 0.000 0.917 349 L CB 0.170 42.213 42.059 -0.026 0.000 1.187 349 L HN 0.884 nan 8.230 nan 0.000 0.482 350 A N 4.464 127.266 122.820 -0.031 0.000 2.549 350 A HA 0.633 4.954 4.320 0.002 0.000 0.297 350 A C -1.078 176.588 177.584 0.138 0.000 1.061 350 A CA -0.634 51.462 52.037 0.099 0.000 0.690 350 A CB 2.068 21.210 19.000 0.238 0.000 1.287 350 A HN 0.642 nan 8.150 nan 0.000 0.402 351 E N 1.050 121.404 120.200 0.258 0.000 2.238 351 E HA 0.545 4.897 4.350 0.002 0.000 0.267 351 E C -0.294 176.521 176.600 0.358 0.000 0.887 351 E CA -0.690 55.875 56.400 0.274 0.000 0.769 351 E CB 1.954 31.747 29.700 0.156 0.000 1.187 351 E HN 0.977 nan 8.360 nan 0.000 0.416 352 V N 1.125 121.284 119.914 0.408 0.000 2.872 352 V HA 0.417 4.538 4.120 0.002 0.000 0.307 352 V C 0.844 176.968 176.094 0.051 0.000 1.072 352 V CA 0.600 62.957 62.300 0.094 0.000 1.148 352 V CB 0.428 32.308 31.823 0.095 0.000 0.954 352 V HN 0.977 nan 8.190 nan 0.000 0.490 353 G N 2.035 110.820 108.800 -0.025 0.000 2.248 353 G HA2 -0.164 3.797 3.960 0.002 0.000 0.263 353 G HA3 -0.164 3.797 3.960 0.002 0.000 0.263 353 G C -0.375 174.523 174.900 -0.004 0.000 1.082 353 G CA 0.293 45.387 45.100 -0.010 0.000 0.863 353 G HN 1.116 nan 8.290 nan 0.000 0.495 354 D N -0.898 119.485 120.400 -0.028 0.000 2.419 354 D HA 0.595 5.236 4.640 0.002 0.000 0.234 354 D C 0.456 176.712 176.300 -0.073 0.000 1.014 354 D CA -0.686 53.300 54.000 -0.024 0.000 0.919 354 D CB 1.097 41.912 40.800 0.025 0.000 1.366 354 D HN 0.230 nan 8.370 nan 0.000 0.490 355 R N 0.571 121.015 120.500 -0.094 0.000 2.254 355 R HA 0.600 4.941 4.340 0.002 0.000 0.318 355 R C -0.996 175.279 176.300 -0.042 0.000 1.031 355 R CA -0.587 55.444 56.100 -0.114 0.000 0.905 355 R CB 1.172 31.273 30.300 -0.332 0.000 1.050 355 R HN 0.086 nan 8.270 nan 0.000 0.456 356 V N 5.329 125.255 119.914 0.021 0.000 2.524 356 V HA 0.200 4.321 4.120 0.002 0.000 0.297 356 V C -0.898 175.277 176.094 0.136 0.000 1.035 356 V CA -0.898 61.436 62.300 0.056 0.000 0.867 356 V CB 1.742 33.532 31.823 -0.055 0.000 1.004 356 V HN 0.523 nan 8.190 nan 0.000 0.426 357 L N 6.583 127.926 121.223 0.200 0.000 2.349 357 L HA 0.597 4.938 4.340 0.002 0.000 0.275 357 L C -0.432 176.487 176.870 0.081 0.000 1.115 357 L CA 0.478 55.410 54.840 0.152 0.000 0.820 357 L CB 0.887 43.011 42.059 0.108 0.000 1.135 357 L HN 0.517 nan 8.230 nan 0.000 0.445 358 I N 4.261 124.856 120.570 0.043 0.000 2.392 358 I HA 0.510 4.682 4.170 0.002 0.000 0.295 358 I C 0.507 176.611 176.117 -0.021 0.000 0.985 358 I CA 0.081 61.409 61.300 0.047 0.000 1.221 358 I CB 1.715 39.741 38.000 0.043 0.000 1.366 358 I HN 0.645 nan 8.210 nan 0.000 0.467 359 T N 4.577 119.139 114.554 0.013 0.000 2.841 359 T HA 0.651 5.002 4.350 0.002 0.000 0.276 359 T C -0.039 174.633 174.700 -0.047 0.000 1.003 359 T CA -0.896 61.194 62.100 -0.016 0.000 0.995 359 T CB 1.621 70.513 68.868 0.039 0.000 1.260 359 T HN 0.409 nan 8.240 nan 0.000 0.581 360 R N -0.451 120.003 120.500 -0.076 0.000 2.922 360 R HA 0.581 4.922 4.340 0.002 0.000 0.256 360 R C -1.195 175.017 176.300 -0.147 0.000 1.138 360 R CA -0.902 55.143 56.100 -0.092 0.000 0.995 360 R CB 1.233 31.492 30.300 -0.068 0.000 1.226 360 R HN 0.375 nan 8.270 nan 0.000 0.481 361 L N 2.249 123.401 121.223 -0.119 0.000 2.426 361 L HA 0.360 4.702 4.340 0.002 0.000 0.255 361 L C -0.836 175.992 176.870 -0.071 0.000 1.080 361 L CA -0.010 54.747 54.840 -0.139 0.000 0.960 361 L CB 0.333 42.325 42.059 -0.112 0.000 1.326 361 L HN 0.489 nan 8.230 nan 0.000 0.441 362 D N 1.117 121.479 120.400 -0.062 0.000 3.057 362 D HA 0.369 5.010 4.640 0.002 0.000 0.328 362 D C -0.894 175.393 176.300 -0.023 0.000 1.317 362 D CA -0.526 53.458 54.000 -0.026 0.000 0.973 362 D CB 2.009 42.807 40.800 -0.003 0.000 1.424 362 D HN 0.051 nan 8.370 nan 0.000 0.569 363 L N 2.974 124.193 121.223 -0.007 0.000 2.262 363 L HA 0.220 4.562 4.340 0.002 0.000 0.288 363 L C -1.332 175.540 176.870 0.003 0.000 1.035 363 L CA -1.667 53.172 54.840 -0.003 0.000 0.820 363 L CB 1.801 43.860 42.059 -0.000 0.000 1.204 363 L HN 0.115 nan 8.230 nan 0.000 0.424 364 P HA -0.065 nan 4.420 nan 0.000 0.219 364 P C -1.566 175.736 177.300 0.005 0.000 1.146 364 P CA 0.833 63.941 63.100 0.013 0.000 0.808 364 P CB -0.654 31.061 31.700 0.026 0.000 0.779 365 P HA -0.193 nan 4.420 nan 0.000 0.213 365 P C 1.702 178.995 177.300 -0.012 0.000 1.170 365 P CA 2.263 65.358 63.100 -0.009 0.000 0.898 365 P CB -0.821 30.875 31.700 -0.007 0.000 0.787 366 T N -2.013 112.538 114.554 -0.006 0.000 2.571 366 T HA -0.027 4.324 4.350 0.002 0.000 0.255 366 T C 1.143 175.844 174.700 0.002 0.000 1.100 366 T CA 1.080 63.177 62.100 -0.005 0.000 1.199 366 T CB -1.750 67.117 68.868 -0.002 0.000 0.870 366 T HN 0.057 nan 8.240 nan 0.000 0.399 367 T N 2.297 116.858 114.554 0.012 0.000 2.882 367 T HA 0.499 4.850 4.350 0.002 0.000 0.287 367 T C -0.003 174.717 174.700 0.035 0.000 1.014 367 T CA -0.632 61.484 62.100 0.026 0.000 1.049 367 T CB 0.611 69.500 68.868 0.036 0.000 1.001 367 T HN 0.238 nan 8.240 nan 0.000 0.525 368 L N 3.167 124.423 121.223 0.055 0.000 2.313 368 L HA 0.294 4.635 4.340 0.002 0.000 0.282 368 L C 2.008 178.916 176.870 0.065 0.000 1.092 368 L CA -0.499 54.378 54.840 0.062 0.000 0.831 368 L CB 0.887 42.993 42.059 0.078 0.000 1.159 368 L HN 0.756 nan 8.230 nan 0.000 0.442 369 R N 4.861 125.387 120.500 0.043 0.000 2.062 369 R HA -0.034 4.308 4.340 0.002 0.000 0.229 369 R C 1.215 177.505 176.300 -0.017 0.000 1.128 369 R CA 0.433 56.543 56.100 0.017 0.000 0.960 369 R CB -0.614 29.692 30.300 0.011 0.000 0.855 369 R HN 0.607 nan 8.270 nan 0.000 0.432 373 H N 0.040 119.026 119.070 -0.141 0.000 2.691 373 H HA 0.567 5.124 4.556 0.002 0.000 0.281 373 H C 0.465 175.807 175.328 0.022 0.000 1.121 373 H CA -0.252 55.769 56.048 -0.045 0.000 1.254 373 H CB 0.362 30.191 29.762 0.113 0.000 1.390 373 H HN 0.733 nan 8.280 nan 0.000 0.491 374 G N 3.757 112.526 108.800 -0.051 0.000 2.476 374 G HA2 0.323 4.284 3.960 0.002 0.000 0.269 374 G HA3 0.323 4.284 3.960 0.002 0.000 0.269 374 G C -0.720 174.003 174.900 -0.295 0.000 1.195 374 G CA -0.610 44.377 45.100 -0.189 0.000 0.843 374 G HN 0.531 nan 8.290 nan 0.000 0.545 375 L N 3.282 124.327 121.223 -0.298 0.000 2.481 375 L HA 0.346 4.687 4.340 0.002 0.000 0.255 375 L C 0.503 177.252 176.870 -0.203 0.000 1.192 375 L CA -0.692 53.999 54.840 -0.248 0.000 0.924 375 L CB 0.246 42.146 42.059 -0.266 0.000 1.179 375 L HN 0.529 nan 8.230 nan 0.000 0.491 376 I N 2.452 122.895 120.570 -0.211 0.000 3.435 376 I HA -0.311 3.860 4.170 0.002 0.000 0.354 376 I C 1.278 177.249 176.117 -0.244 0.000 1.211 376 I CA 0.523 61.657 61.300 -0.277 0.000 1.512 376 I CB 0.254 38.077 38.000 -0.294 0.000 1.295 376 I HN 0.635 nan 8.210 nan 0.000 0.472 377 E N 6.843 126.905 120.200 -0.230 0.000 2.115 377 E HA 0.128 4.479 4.350 0.002 0.000 0.213 377 E C -0.065 176.415 176.600 -0.199 0.000 0.936 377 E CA 0.879 57.211 56.400 -0.114 0.000 0.947 377 E CB 0.358 30.099 29.700 0.068 0.000 1.169 377 E HN 0.674 nan 8.360 nan 0.000 0.497 378 E N -1.003 119.081 120.200 -0.194 0.000 2.299 378 E HA 0.339 4.690 4.350 0.002 0.000 0.265 378 E C -0.777 175.659 176.600 -0.273 0.000 0.911 378 E CA -0.651 55.653 56.400 -0.160 0.000 0.789 378 E CB 1.126 30.810 29.700 -0.027 0.000 1.246 378 E HN 0.101 nan 8.360 nan 0.000 0.427 379 F N 1.581 121.536 119.950 0.009 0.000 2.974 379 F HA 0.123 4.651 4.527 0.003 0.000 0.292 379 F C 0.410 176.216 175.800 0.011 0.000 1.209 379 F CA -0.459 57.543 58.000 0.003 0.000 1.366 379 F CB 0.088 39.082 39.000 -0.011 0.000 1.033 379 F HN 0.074 nan 8.300 nan 0.000 0.516 380 K N 1.270 121.739 120.400 0.114 0.000 2.118 380 K HA 0.483 4.804 4.320 0.002 0.000 0.267 380 K C -2.933 173.716 176.600 0.081 0.000 0.991 380 K CA -1.716 54.621 56.287 0.083 0.000 0.916 380 K CB 0.967 33.488 32.500 0.036 0.000 1.041 380 K HN -0.042 nan 8.250 nan 0.000 0.455 381 P HA 0.167 nan 4.420 nan 0.000 0.279 381 P C 0.542 177.868 177.300 0.044 0.000 1.276 381 P CA -0.656 62.485 63.100 0.069 0.000 0.801 381 P CB 0.558 32.291 31.700 0.055 0.000 1.127 382 I N -2.501 118.101 120.570 0.052 0.000 3.524 382 I HA -0.028 4.143 4.170 0.002 0.000 0.239 382 I C 0.927 177.041 176.117 -0.005 0.000 1.291 382 I CA -0.490 60.824 61.300 0.025 0.000 1.048 382 I CB -0.609 37.416 38.000 0.042 0.000 1.528 382 I HN 0.491 nan 8.210 nan 0.000 0.814 383 K N -0.927 119.458 120.400 -0.024 0.000 3.445 383 K HA -0.267 4.055 4.320 0.002 0.000 0.316 383 K C 0.223 176.799 176.600 -0.040 0.000 1.278 383 K CA 1.875 58.145 56.287 -0.029 0.000 0.976 383 K CB -1.607 30.887 32.500 -0.009 0.000 1.238 383 K HN 0.764 nan 8.250 nan 0.000 0.430 384 D N 0.006 120.377 120.400 -0.048 0.000 2.363 384 D HA 0.187 4.828 4.640 0.002 0.000 0.214 384 D C 0.945 177.194 176.300 -0.085 0.000 1.093 384 D CA 0.270 54.240 54.000 -0.049 0.000 0.837 384 D CB 0.351 41.135 40.800 -0.027 0.000 0.948 384 D HN 0.218 nan 8.370 nan 0.000 0.507 385 L N -0.281 120.860 121.223 -0.136 0.000 2.766 385 L HA 0.230 4.572 4.340 0.002 0.000 0.242 385 L C 0.051 176.815 176.870 -0.178 0.000 1.136 385 L CA -0.107 54.609 54.840 -0.208 0.000 0.933 385 L CB 0.270 42.090 42.059 -0.400 0.000 1.241 385 L HN -0.081 nan 8.230 nan 0.000 0.522 386 N N 0.574 119.202 118.700 -0.119 0.000 2.814 386 N HA -0.165 4.577 4.740 0.002 0.000 0.247 386 N C 0.916 176.376 175.510 -0.082 0.000 1.089 386 N CA 0.292 53.295 53.050 -0.079 0.000 0.682 386 N CB -0.815 37.636 38.487 -0.061 0.000 0.970 386 N HN 0.132 nan 8.380 nan 0.000 0.554 387 I N 0.943 121.455 120.570 -0.097 0.000 2.058 387 I HA -0.264 3.907 4.170 0.002 0.000 0.235 387 I C 1.832 177.937 176.117 -0.019 0.000 1.053 387 I CA 2.099 63.357 61.300 -0.069 0.000 1.313 387 I CB -0.987 36.981 38.000 -0.053 0.000 1.039 387 I HN 0.504 nan 8.210 nan 0.000 0.396 388 K N 1.192 121.585 120.400 -0.011 0.000 3.196 388 K HA -0.236 4.086 4.320 0.002 0.000 0.261 388 K C -0.036 176.569 176.600 0.009 0.000 0.872 388 K CA 1.352 57.639 56.287 0.001 0.000 0.645 388 K CB -2.171 30.329 32.500 -0.000 0.000 1.433 388 K HN 0.540 nan 8.250 nan 0.000 0.471 389 K N 0.000 120.410 120.400 0.016 0.000 2.780 389 K HA 0.000 4.321 4.320 0.002 0.000 0.191 389 K CA 0.000 nan 56.287 nan 0.000 0.838 389 K CB 0.000 nan 32.500 nan 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543