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 1hg1_1_B DATA FIRST_RESID 4 DATA SEQUENCE LPNIVILATG GTIAXXXXXX XXXXXXXXXX XGVDTLINAV PEVKKLANVK DATA SEQUENCE GEQFSNMASE NMTGDVVLKL SQRVNELLAR DDVDGVVITH GTDTVEESAY DATA SEQUENCE FLHLTVKSDK PVVFVAAMRP ATAISADGPM NLLEAVRVAG DKQSRGRGVM DATA SEQUENCE VVINDRIGSA RYITKTNAST LDTFRANEEG YLGVIIGNRI YYQNRIDKLH DATA SEQUENCE TTRSVFDVRG LTSLPKVDIL YGYQDDPEYL YDAAIQHGVK GIVYAGMGAG DATA SEQUENCE SVSVRGIAGM RKALEKGVVV MRSTRTGNGI VPPDEELPGL VSDSLNPAHA DATA SEQUENCE RILLMLALTR TSDPKVIQEY FHTY 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.868 176.870 -0.003 0.000 1.165 4 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 5 P HA 0.230 nan 4.420 nan 0.000 0.272 5 P C -0.778 176.520 177.300 -0.004 0.000 1.223 5 P CA -0.384 62.715 63.100 -0.002 0.000 0.784 5 P CB 0.782 32.481 31.700 -0.001 0.000 0.923 6 N N 1.610 120.307 118.700 -0.004 0.000 2.437 6 N HA 0.260 5.002 4.740 0.003 0.000 0.243 6 N C -0.447 175.058 175.510 -0.009 0.000 1.041 6 N CA -0.126 52.921 53.050 -0.006 0.000 0.940 6 N CB -0.021 38.463 38.487 -0.005 0.000 1.133 6 N HN 0.257 nan 8.380 nan 0.000 0.506 7 I N 2.588 123.151 120.570 -0.011 0.000 2.378 7 I HA 0.325 4.497 4.170 0.003 0.000 0.291 7 I C -0.172 175.933 176.117 -0.020 0.000 0.992 7 I CA -0.877 60.414 61.300 -0.016 0.000 1.154 7 I CB 1.486 39.476 38.000 -0.016 0.000 1.315 7 I HN 0.066 nan 8.210 nan 0.000 0.448 8 V N 7.280 127.178 119.914 -0.026 0.000 2.407 8 V HA 0.403 4.525 4.120 0.003 0.000 0.278 8 V C 0.369 176.438 176.094 -0.043 0.000 1.037 8 V CA -0.504 61.779 62.300 -0.028 0.000 0.900 8 V CB 1.766 33.572 31.823 -0.027 0.000 0.983 8 V HN 0.415 nan 8.190 nan 0.000 0.459 9 I N 6.329 126.878 120.570 -0.035 0.000 2.307 9 I HA 0.350 4.521 4.170 0.003 0.000 0.289 9 I C -0.393 175.700 176.117 -0.040 0.000 1.021 9 I CA -0.227 61.046 61.300 -0.045 0.000 1.224 9 I CB 0.994 38.976 38.000 -0.031 0.000 1.376 9 I HN 0.340 nan 8.210 nan 0.000 0.470 10 L N 6.501 127.681 121.223 -0.071 0.000 2.265 10 L HA 0.587 4.929 4.340 0.003 0.000 0.289 10 L C 0.376 177.227 176.870 -0.032 0.000 1.033 10 L CA -0.470 54.342 54.840 -0.048 0.000 0.814 10 L CB 1.446 43.435 42.059 -0.117 0.000 1.203 10 L HN 0.623 nan 8.230 nan 0.000 0.423 11 A N 1.749 124.588 122.820 0.031 0.000 2.301 11 A HA 0.579 4.901 4.320 0.003 0.000 0.312 11 A C 0.722 178.368 177.584 0.105 0.000 1.182 11 A CA -0.117 51.945 52.037 0.043 0.000 0.826 11 A CB 0.887 19.906 19.000 0.032 0.000 1.134 11 A HN 0.828 nan 8.150 nan 0.000 0.501 12 T N -1.044 113.561 114.554 0.086 0.000 2.958 12 T HA 0.553 4.905 4.350 0.003 0.000 0.256 12 T C 0.831 175.539 174.700 0.015 0.000 0.983 12 T CA 0.946 63.119 62.100 0.120 0.000 0.924 12 T CB -0.009 68.935 68.868 0.126 0.000 1.136 12 T HN 2.439 nan 8.240 nan 0.000 0.506 13 G N -0.640 108.154 108.800 -0.010 0.000 2.346 13 G HA2 0.502 4.464 3.960 0.003 0.000 0.294 13 G HA3 0.502 4.464 3.960 0.003 0.000 0.294 13 G C -0.192 174.690 174.900 -0.031 0.000 1.294 13 G CA -0.157 44.925 45.100 -0.031 0.000 0.962 13 G HN 1.785 nan 8.290 nan 0.000 0.508 14 G N -2.866 105.921 108.800 -0.022 0.000 2.484 14 G HA2 0.429 4.391 3.960 0.003 0.000 0.685 14 G HA3 0.429 4.391 3.960 0.003 0.000 0.685 14 G C 0.612 175.527 174.900 0.025 0.000 1.294 14 G CA 0.501 45.607 45.100 0.010 0.000 0.879 14 G HN 1.712 nan 8.290 nan 0.000 0.646 15 T N 1.088 115.667 114.554 0.040 0.000 2.929 15 T HA -0.111 4.241 4.350 0.003 0.000 0.271 15 T C 2.380 177.101 174.700 0.036 0.000 1.085 15 T CA 1.434 63.557 62.100 0.038 0.000 1.125 15 T CB -0.132 68.765 68.868 0.049 0.000 0.874 15 T HN 0.620 nan 8.240 nan 0.000 0.494 16 I N 0.201 120.797 120.570 0.043 0.000 2.850 16 I HA 0.039 4.211 4.170 0.003 0.000 0.266 16 I C 0.848 176.979 176.117 0.024 0.000 1.257 16 I CA 0.179 61.500 61.300 0.036 0.000 1.465 16 I CB -0.235 37.789 38.000 0.040 0.000 1.091 16 I HN 0.210 nan 8.210 nan 0.000 0.467 36 V N 1.882 121.799 119.914 0.005 0.000 2.515 36 V HA -0.011 4.110 4.120 0.003 0.000 0.250 36 V C 2.085 178.180 176.094 0.002 0.000 1.058 36 V CA 3.086 65.389 62.300 0.005 0.000 1.064 36 V CB -0.382 31.446 31.823 0.009 0.000 0.675 36 V HN 0.444 nan 8.190 nan 0.000 0.461 37 D N -0.611 119.790 120.400 0.001 0.000 2.149 37 D HA -0.113 4.529 4.640 0.003 0.000 0.201 37 D C 2.159 178.459 176.300 -0.000 0.000 0.972 37 D CA 1.787 55.787 54.000 -0.000 0.000 0.835 37 D CB -0.215 40.584 40.800 -0.000 0.000 0.966 37 D HN 0.451 nan 8.370 nan 0.000 0.476 38 T N 2.091 116.645 114.554 0.000 0.000 2.746 38 T HA -0.092 4.260 4.350 0.003 0.000 0.267 38 T C 1.944 176.644 174.700 0.001 0.000 1.039 38 T CA 0.247 62.347 62.100 0.000 0.000 1.142 38 T CB -0.189 68.680 68.868 0.001 0.000 0.866 38 T HN 0.113 nan 8.240 nan 0.000 0.444 39 L N 0.736 121.960 121.223 0.002 0.000 2.046 39 L HA -0.063 4.278 4.340 0.003 0.000 0.208 39 L C 2.247 179.117 176.870 0.000 0.000 1.077 39 L CA 1.810 56.651 54.840 0.002 0.000 0.747 39 L CB -0.526 41.534 42.059 0.003 0.000 0.896 39 L HN 0.332 nan 8.230 nan 0.000 0.432 40 I N 0.096 120.665 120.570 -0.001 0.000 2.202 40 I HA -0.300 3.872 4.170 0.003 0.000 0.242 40 I C 2.113 178.229 176.117 -0.002 0.000 1.091 40 I CA 1.078 62.377 61.300 -0.003 0.000 1.368 40 I CB -0.491 37.507 38.000 -0.003 0.000 1.058 40 I HN 0.339 nan 8.210 nan 0.000 0.410 41 N N 1.241 119.940 118.700 -0.001 0.000 2.309 41 N HA -0.092 4.650 4.740 0.003 0.000 0.182 41 N C 1.841 177.350 175.510 -0.001 0.000 1.018 41 N CA 1.363 54.413 53.050 -0.001 0.000 0.876 41 N CB -0.214 38.273 38.487 -0.001 0.000 0.972 41 N HN 0.347 nan 8.380 nan 0.000 0.434 42 A N 0.251 123.071 122.820 -0.000 0.000 1.969 42 A HA -0.016 4.306 4.320 0.003 0.000 0.218 42 A C 1.356 178.941 177.584 0.000 0.000 1.169 42 A CA 0.813 52.851 52.037 0.001 0.000 0.635 42 A CB 0.053 19.054 19.000 0.002 0.000 0.810 42 A HN 0.120 nan 8.150 nan 0.000 0.445 43 V N 1.666 121.580 119.914 -0.000 0.000 2.361 43 V HA 0.249 4.371 4.120 0.003 0.000 0.252 43 V C -1.882 174.211 176.094 -0.002 0.000 0.986 43 V CA -1.370 60.929 62.300 -0.001 0.000 1.033 43 V CB 1.316 33.138 31.823 -0.001 0.000 1.282 43 V HN 0.288 nan 8.190 nan 0.000 0.514 44 P HA -0.173 nan 4.420 nan 0.000 0.221 44 P C 1.029 178.327 177.300 -0.003 0.000 1.145 44 P CA 1.182 64.281 63.100 -0.003 0.000 0.795 44 P CB 0.548 32.247 31.700 -0.002 0.000 0.775 45 E N -0.168 120.030 120.200 -0.003 0.000 2.267 45 E HA -0.108 4.244 4.350 0.003 0.000 0.197 45 E C 2.011 178.608 176.600 -0.005 0.000 0.998 45 E CA 0.691 57.089 56.400 -0.004 0.000 0.830 45 E CB -1.051 28.647 29.700 -0.004 0.000 0.751 45 E HN 0.139 nan 8.360 nan 0.000 0.491 46 V N 0.841 120.752 119.914 -0.006 0.000 2.427 46 V HA -0.232 3.890 4.120 0.003 0.000 0.248 46 V C 1.719 177.809 176.094 -0.007 0.000 1.051 46 V CA 1.595 63.890 62.300 -0.007 0.000 1.048 46 V CB -0.319 31.499 31.823 -0.008 0.000 0.666 46 V HN 0.227 nan 8.190 nan 0.000 0.456 47 K N 0.105 120.502 120.400 -0.006 0.000 2.574 47 K HA -0.134 4.188 4.320 0.003 0.000 0.193 47 K C 1.923 178.520 176.600 -0.005 0.000 1.035 47 K CA 0.642 56.926 56.287 -0.005 0.000 0.982 47 K CB -0.074 32.423 32.500 -0.004 0.000 0.795 47 K HN 0.380 nan 8.250 nan 0.000 0.491 48 K N 0.687 121.084 120.400 -0.005 0.000 2.354 48 K HA 0.100 4.422 4.320 0.003 0.000 0.194 48 K C 1.254 177.850 176.600 -0.006 0.000 1.038 48 K CA 0.115 56.399 56.287 -0.005 0.000 1.052 48 K CB 0.486 32.983 32.500 -0.005 0.000 0.861 48 K HN 0.058 nan 8.250 nan 0.000 0.535 49 L N 0.084 121.303 121.223 -0.007 0.000 2.556 49 L HA 0.371 4.713 4.340 0.003 0.000 0.226 49 L C 0.472 177.338 176.870 -0.006 0.000 1.089 49 L CA -0.143 54.692 54.840 -0.008 0.000 0.864 49 L CB 0.774 42.828 42.059 -0.009 0.000 1.067 49 L HN 0.086 nan 8.230 nan 0.000 0.477 50 A N -0.752 122.064 122.820 -0.006 0.000 2.515 50 A HA 0.447 4.769 4.320 0.003 0.000 0.292 50 A C -1.468 176.112 177.584 -0.006 0.000 1.065 50 A CA -0.724 51.309 52.037 -0.006 0.000 0.641 50 A CB 0.665 19.661 19.000 -0.006 0.000 1.306 50 A HN -0.003 nan 8.150 nan 0.000 0.441 51 N N 0.823 119.520 118.700 -0.006 0.000 2.469 51 N HA 0.418 5.160 4.740 0.003 0.000 0.239 51 N C -0.689 174.817 175.510 -0.007 0.000 1.053 51 N CA 0.056 53.103 53.050 -0.005 0.000 0.937 51 N CB 1.292 39.777 38.487 -0.004 0.000 1.163 51 N HN 0.418 nan 8.380 nan 0.000 0.509 52 V N 2.539 122.449 119.914 -0.007 0.000 2.567 52 V HA 0.355 4.477 4.120 0.003 0.000 0.289 52 V C 0.304 176.394 176.094 -0.007 0.000 1.049 52 V CA -0.473 61.822 62.300 -0.008 0.000 0.969 52 V CB 1.355 33.172 31.823 -0.009 0.000 0.995 52 V HN 0.424 nan 8.190 nan 0.000 0.471 53 K N 2.404 122.799 120.400 -0.008 0.000 2.541 53 K HA 0.607 4.929 4.320 0.003 0.000 0.250 53 K C -0.043 176.553 176.600 -0.006 0.000 0.950 53 K CA -0.392 55.891 56.287 -0.005 0.000 0.805 53 K CB 2.214 34.712 32.500 -0.004 0.000 1.166 53 K HN 0.891 nan 8.250 nan 0.000 0.430 54 G N 1.531 110.330 108.800 -0.003 0.000 2.425 54 G HA2 0.385 4.347 3.960 0.003 0.000 0.302 54 G HA3 0.385 4.347 3.960 0.003 0.000 0.302 54 G C -1.089 173.815 174.900 0.007 0.000 1.159 54 G CA -0.152 44.948 45.100 -0.000 0.000 0.865 54 G HN 0.595 nan 8.290 nan 0.000 0.515 55 E N 0.272 120.481 120.200 0.015 0.000 2.287 55 E HA 0.220 4.572 4.350 0.003 0.000 0.274 55 E C -1.175 175.457 176.600 0.054 0.000 0.896 55 E CA -0.686 55.734 56.400 0.033 0.000 0.788 55 E CB 1.793 31.519 29.700 0.042 0.000 1.244 55 E HN 0.303 nan 8.360 nan 0.000 0.408 56 Q N 4.832 124.660 119.800 0.047 0.000 2.566 56 Q HA 0.166 4.508 4.340 0.003 0.000 0.221 56 Q C -0.128 175.915 176.000 0.071 0.000 1.195 56 Q CA -0.041 55.791 55.803 0.050 0.000 0.967 56 Q CB -0.079 28.667 28.738 0.013 0.000 1.337 56 Q HN 0.694 nan 8.270 nan 0.000 0.553 57 F N 1.726 121.660 119.950 -0.025 0.000 2.134 57 F HA -0.069 4.460 4.527 0.003 0.000 0.299 57 F C 0.451 176.238 175.800 -0.023 0.000 1.097 57 F CA 1.331 59.317 58.000 -0.023 0.000 1.264 57 F CB 0.323 39.308 39.000 -0.025 0.000 1.001 57 F HN 0.501 nan 8.300 nan 0.000 0.479 58 S N -1.244 114.461 115.700 0.008 0.000 2.636 58 S HA 0.306 4.778 4.470 0.003 0.000 0.266 58 S C -1.430 173.167 174.600 -0.006 0.000 1.147 58 S CA -1.091 57.055 58.200 -0.091 0.000 0.815 58 S CB 1.355 64.487 63.200 -0.113 0.000 1.119 58 S HN 0.216 nan 8.310 nan 0.000 0.470 59 N N 1.045 119.726 118.700 -0.032 0.000 2.621 59 N HA 0.496 5.238 4.740 0.003 0.000 0.271 59 N C -1.242 174.250 175.510 -0.030 0.000 1.181 59 N CA -0.207 52.830 53.050 -0.022 0.000 0.805 59 N CB 1.203 39.677 38.487 -0.022 0.000 1.351 59 N HN 0.966 nan 8.380 nan 0.000 0.539 60 M N 0.847 120.426 119.600 -0.035 0.000 2.534 60 M HA 0.629 5.111 4.480 0.003 0.000 0.280 60 M C -1.319 174.948 176.300 -0.054 0.000 1.217 60 M CA -0.906 54.371 55.300 -0.039 0.000 0.893 60 M CB 1.522 34.100 32.600 -0.036 0.000 1.730 60 M HN 0.144 nan 8.290 nan 0.000 0.483 61 A N 1.649 124.445 122.820 -0.039 0.000 2.511 61 A HA 0.413 4.735 4.320 0.003 0.000 0.242 61 A C 1.192 178.743 177.584 -0.055 0.000 1.069 61 A CA 0.264 52.279 52.037 -0.037 0.000 0.763 61 A CB 0.102 19.092 19.000 -0.016 0.000 1.001 61 A HN 1.224 nan 8.150 nan 0.000 0.498 62 S N 1.292 116.949 115.700 -0.072 0.000 2.440 62 S HA -0.197 4.275 4.470 0.003 0.000 0.238 62 S C 1.357 175.967 174.600 0.016 0.000 1.010 62 S CA 1.380 59.535 58.200 -0.075 0.000 0.972 62 S CB -0.354 62.854 63.200 0.013 0.000 0.774 62 S HN 0.863 nan 8.310 nan 0.000 0.501 63 E N 1.562 121.771 120.200 0.016 0.000 2.409 63 E HA -0.097 4.255 4.350 0.003 0.000 0.198 63 E C 0.736 177.343 176.600 0.011 0.000 1.024 63 E CA 0.714 57.127 56.400 0.020 0.000 0.861 63 E CB -0.513 29.195 29.700 0.012 0.000 0.788 63 E HN 0.559 nan 8.360 nan 0.000 0.521 64 N N 0.390 119.090 118.700 -0.000 0.000 2.236 64 N HA 0.072 4.814 4.740 0.003 0.000 0.196 64 N C 0.037 175.547 175.510 0.001 0.000 1.114 64 N CA -0.179 52.870 53.050 -0.002 0.000 0.859 64 N CB 0.180 38.660 38.487 -0.011 0.000 0.982 64 N HN 0.172 nan 8.380 nan 0.000 0.493 65 M N 1.962 121.568 119.600 0.009 0.000 2.238 65 M HA 0.035 4.517 4.480 0.003 0.000 0.350 65 M C 0.184 176.500 176.300 0.027 0.000 1.321 65 M CA 0.006 55.323 55.300 0.028 0.000 1.097 65 M CB 0.222 32.868 32.600 0.077 0.000 1.713 65 M HN 0.099 nan 8.290 nan 0.000 0.455 66 T N 1.716 116.279 114.554 0.014 0.000 2.932 66 T HA 0.675 5.026 4.350 0.003 0.000 0.289 66 T C 1.053 175.730 174.700 -0.039 0.000 1.039 66 T CA -0.552 61.547 62.100 -0.002 0.000 1.024 66 T CB 1.412 70.280 68.868 0.000 0.000 1.090 66 T HN 0.715 nan 8.240 nan 0.000 0.496 67 G N 0.820 109.593 108.800 -0.045 0.000 2.469 67 G HA2 -0.217 3.745 3.960 0.003 0.000 0.219 67 G HA3 -0.217 3.745 3.960 0.003 0.000 0.219 67 G C 1.005 175.829 174.900 -0.127 0.000 1.150 67 G CA 0.863 45.900 45.100 -0.105 0.000 0.763 67 G HN 0.781 nan 8.290 nan 0.000 0.561 68 D N -0.038 120.336 120.400 -0.043 0.000 2.144 68 D HA -0.078 4.564 4.640 0.003 0.000 0.199 68 D C 2.710 179.001 176.300 -0.015 0.000 0.984 68 D CA 0.661 54.650 54.000 -0.018 0.000 0.834 68 D CB -0.308 40.495 40.800 0.005 0.000 0.955 68 D HN 0.245 nan 8.370 nan 0.000 0.465 69 V N 0.269 120.180 119.914 -0.005 0.000 2.488 69 V HA -0.140 3.982 4.120 0.003 0.000 0.246 69 V C 2.528 178.669 176.094 0.077 0.000 1.046 69 V CA 0.755 63.101 62.300 0.076 0.000 1.053 69 V CB -0.164 31.712 31.823 0.087 0.000 0.679 69 V HN 0.058 nan 8.190 nan 0.000 0.458 70 V N -0.114 119.730 119.914 -0.116 0.000 2.427 70 V HA -0.212 3.910 4.120 0.003 0.000 0.248 70 V C 2.364 178.181 176.094 -0.463 0.000 1.051 70 V CA 1.783 63.896 62.300 -0.311 0.000 1.048 70 V CB -0.533 30.948 31.823 -0.571 0.000 0.666 70 V HN 0.500 nan 8.190 nan 0.000 0.456 71 L N 0.464 121.426 121.223 -0.436 0.000 2.012 71 L HA -0.180 4.162 4.340 0.003 0.000 0.210 71 L C 2.400 179.276 176.870 0.011 0.000 1.073 71 L CA 2.020 56.754 54.840 -0.177 0.000 0.748 71 L CB -0.693 41.359 42.059 -0.012 0.000 0.891 71 L HN 0.218 nan 8.230 nan 0.000 0.431 72 K N -0.940 119.500 120.400 0.066 0.000 2.148 72 K HA -0.163 4.159 4.320 0.003 0.000 0.204 72 K C 2.016 178.715 176.600 0.166 0.000 1.050 72 K CA 1.430 57.821 56.287 0.174 0.000 0.942 72 K CB -0.400 32.251 32.500 0.251 0.000 0.724 72 K HN 0.270 nan 8.250 nan 0.000 0.446 73 L N 0.935 122.154 121.223 -0.006 0.000 2.056 73 L HA -0.158 4.184 4.340 0.003 0.000 0.207 73 L C 2.397 179.129 176.870 -0.231 0.000 1.078 73 L CA 1.716 56.234 54.840 -0.537 0.000 0.749 73 L CB -0.690 40.995 42.059 -0.623 0.000 0.901 73 L HN 0.054 nan 8.230 nan 0.000 0.433 74 S N -1.071 114.595 115.700 -0.056 0.000 2.368 74 S HA -0.263 4.209 4.470 0.003 0.000 0.225 74 S C 1.953 176.583 174.600 0.049 0.000 1.030 74 S CA 1.704 59.943 58.200 0.065 0.000 0.999 74 S CB -0.282 63.073 63.200 0.258 0.000 0.844 74 S HN 0.704 nan 8.310 nan 0.000 0.459 75 Q N -0.018 119.819 119.800 0.061 0.000 2.084 75 Q HA -0.103 4.239 4.340 0.003 0.000 0.202 75 Q C 2.424 178.448 176.000 0.040 0.000 0.978 75 Q CA 1.510 57.349 55.803 0.061 0.000 0.844 75 Q CB -0.233 28.551 28.738 0.078 0.000 0.898 75 Q HN 0.355 nan 8.270 nan 0.000 0.426 76 R N 0.802 121.321 120.500 0.031 0.000 2.075 76 R HA -0.099 4.243 4.340 0.003 0.000 0.232 76 R C 1.936 178.225 176.300 -0.018 0.000 1.126 76 R CA 1.293 57.409 56.100 0.027 0.000 0.963 76 R CB -0.763 29.571 30.300 0.057 0.000 0.858 76 R HN 0.104 nan 8.270 nan 0.000 0.435 77 V N 1.612 121.490 119.914 -0.061 0.000 2.407 77 V HA -0.239 3.882 4.120 0.003 0.000 0.248 77 V C 2.017 178.100 176.094 -0.019 0.000 1.055 77 V CA 2.056 64.320 62.300 -0.059 0.000 1.049 77 V CB -0.657 31.122 31.823 -0.074 0.000 0.662 77 V HN 0.402 nan 8.190 nan 0.000 0.455 78 N N -0.039 118.661 118.700 0.001 0.000 2.084 78 N HA -0.199 4.543 4.740 0.003 0.000 0.190 78 N C 1.956 177.471 175.510 0.008 0.000 1.030 78 N CA 1.699 54.756 53.050 0.011 0.000 0.849 78 N CB -0.193 38.307 38.487 0.022 0.000 1.012 78 N HN 0.647 nan 8.380 nan 0.000 0.423 79 E N 0.314 120.521 120.200 0.012 0.000 2.058 79 E HA -0.184 4.168 4.350 0.003 0.000 0.194 79 E C 1.888 178.493 176.600 0.007 0.000 0.997 79 E CA 0.886 57.295 56.400 0.014 0.000 0.801 79 E CB 0.003 29.717 29.700 0.023 0.000 0.746 79 E HN 0.057 nan 8.360 nan 0.000 0.450 80 L N 0.718 121.942 121.223 0.001 0.000 2.017 80 L HA -0.155 4.187 4.340 0.003 0.000 0.208 80 L C 2.298 179.165 176.870 -0.006 0.000 1.073 80 L CA 1.485 56.322 54.840 -0.004 0.000 0.745 80 L CB -0.542 41.508 42.059 -0.016 0.000 0.894 80 L HN 0.271 nan 8.230 nan 0.000 0.432 81 L N -1.295 119.923 121.223 -0.008 0.000 2.376 81 L HA -0.097 4.245 4.340 0.003 0.000 0.219 81 L C 2.343 179.212 176.870 -0.001 0.000 1.133 81 L CA 0.717 55.554 54.840 -0.006 0.000 0.816 81 L CB -0.695 41.361 42.059 -0.005 0.000 0.933 81 L HN 0.261 nan 8.230 nan 0.000 0.449 82 A N 0.033 122.853 122.820 0.001 0.000 2.168 82 A HA -0.027 4.295 4.320 0.003 0.000 0.215 82 A C 1.139 178.724 177.584 0.001 0.000 1.152 82 A CA 0.241 52.280 52.037 0.002 0.000 0.716 82 A CB -0.236 18.767 19.000 0.004 0.000 0.794 82 A HN 0.287 nan 8.150 nan 0.000 0.465 83 R N 0.476 120.977 120.500 0.001 0.000 2.438 83 R HA 0.221 4.563 4.340 0.003 0.000 0.287 83 R C -0.362 175.937 176.300 -0.001 0.000 1.077 83 R CA -0.323 55.777 56.100 0.001 0.000 1.034 83 R CB 0.458 30.758 30.300 0.001 0.000 0.993 83 R HN 0.136 nan 8.270 nan 0.000 0.459 84 D N 1.242 121.642 120.400 -0.000 0.000 2.224 84 D HA -0.137 4.505 4.640 0.003 0.000 0.205 84 D C 0.952 177.251 176.300 -0.001 0.000 0.965 84 D CA 1.215 55.215 54.000 -0.001 0.000 0.852 84 D CB 0.026 40.826 40.800 -0.001 0.000 0.947 84 D HN 0.587 nan 8.370 nan 0.000 0.494 85 D N 0.121 120.520 120.400 -0.001 0.000 2.336 85 D HA -0.047 4.595 4.640 0.003 0.000 0.229 85 D C -0.007 176.291 176.300 -0.003 0.000 1.061 85 D CA 0.037 54.036 54.000 -0.002 0.000 0.875 85 D CB 0.139 40.938 40.800 -0.001 0.000 0.904 85 D HN -0.063 nan 8.370 nan 0.000 0.525 86 V N 1.464 121.376 119.914 -0.004 0.000 2.407 86 V HA 0.133 4.255 4.120 0.003 0.000 0.291 86 V C 0.239 176.329 176.094 -0.006 0.000 1.018 86 V CA -0.693 61.604 62.300 -0.006 0.000 0.842 86 V CB 2.052 33.870 31.823 -0.008 0.000 0.996 86 V HN -0.092 nan 8.190 nan 0.000 0.426 87 D N 3.230 123.626 120.400 -0.006 0.000 2.327 87 D HA 0.286 4.928 4.640 0.003 0.000 0.205 87 D C 0.818 177.115 176.300 -0.005 0.000 0.989 87 D CA 1.069 55.066 54.000 -0.004 0.000 0.873 87 D CB 1.584 42.382 40.800 -0.002 0.000 0.955 87 D HN 0.734 nan 8.370 nan 0.000 0.515 88 G N -0.472 108.322 108.800 -0.010 0.000 2.451 88 G HA2 0.443 4.405 3.960 0.003 0.000 0.292 88 G HA3 0.443 4.405 3.960 0.003 0.000 0.292 88 G C -1.857 173.025 174.900 -0.029 0.000 1.427 88 G CA -0.495 44.596 45.100 -0.014 0.000 0.792 88 G HN -0.061 nan 8.290 nan 0.000 0.498 89 V N -0.617 119.271 119.914 -0.043 0.000 2.925 89 V HA 0.736 4.858 4.120 0.003 0.000 0.311 89 V C -0.578 175.456 176.094 -0.100 0.000 1.104 89 V CA -0.762 61.493 62.300 -0.075 0.000 0.954 89 V CB 2.010 33.772 31.823 -0.101 0.000 1.022 89 V HN 0.732 nan 8.190 nan 0.000 0.427 90 V N 4.999 124.843 119.914 -0.115 0.000 2.487 90 V HA 0.553 4.675 4.120 0.003 0.000 0.298 90 V C -0.538 175.437 176.094 -0.198 0.000 1.028 90 V CA -0.349 61.873 62.300 -0.131 0.000 0.860 90 V CB 1.806 33.584 31.823 -0.074 0.000 0.991 90 V HN 0.686 nan 8.190 nan 0.000 0.427 91 I N 4.416 124.788 120.570 -0.329 0.000 2.382 91 I HA 0.358 4.530 4.170 0.003 0.000 0.286 91 I C 0.514 176.505 176.117 -0.209 0.000 1.002 91 I CA -0.396 60.663 61.300 -0.401 0.000 1.135 91 I CB 2.140 39.586 38.000 -0.923 0.000 1.288 91 I HN 0.682 nan 8.210 nan 0.000 0.448 92 T N 2.417 116.930 114.554 -0.068 0.000 2.869 92 T HA 0.365 4.716 4.350 0.003 0.000 0.295 92 T C -0.407 174.376 174.700 0.138 0.000 0.987 92 T CA -0.290 61.830 62.100 0.034 0.000 1.109 92 T CB 1.236 70.117 68.868 0.021 0.000 0.932 92 T HN 0.571 nan 8.240 nan 0.000 0.518 93 H N 0.676 119.792 119.070 0.077 0.000 3.017 93 H HA 0.485 5.043 4.556 0.003 0.000 0.346 93 H C 0.140 175.532 175.328 0.108 0.000 1.286 93 H CA -0.378 55.746 56.048 0.128 0.000 1.120 93 H CB 1.797 31.723 29.762 0.273 0.000 1.860 93 H HN 1.012 nan 8.280 nan 0.000 0.542 94 G N 0.108 108.963 108.800 0.093 0.000 2.527 94 G HA2 0.185 4.146 3.960 0.003 0.000 0.248 94 G HA3 0.185 4.146 3.960 0.003 0.000 0.248 94 G C 1.105 176.208 174.900 0.340 0.000 1.231 94 G CA 0.276 45.470 45.100 0.157 0.000 0.838 94 G HN 0.663 nan 8.290 nan 0.000 0.570 95 T N -1.199 113.519 114.554 0.273 0.000 2.951 95 T HA -0.098 4.254 4.350 0.003 0.000 0.268 95 T C 1.491 176.397 174.700 0.344 0.000 1.073 95 T CA 1.545 63.882 62.100 0.394 0.000 1.134 95 T CB -0.119 68.992 68.868 0.406 0.000 0.884 95 T HN 0.353 nan 8.240 nan 0.000 0.479 96 D N 2.461 122.984 120.400 0.205 0.000 2.116 96 D HA -0.080 4.561 4.640 0.003 0.000 0.193 96 D C 2.056 178.438 176.300 0.136 0.000 0.998 96 D CA 2.157 56.234 54.000 0.129 0.000 0.836 96 D CB -0.498 40.351 40.800 0.080 0.000 0.951 96 D HN 0.727 nan 8.370 nan 0.000 0.449 97 T N -2.458 112.212 114.554 0.193 0.000 3.200 97 T HA 0.216 4.567 4.350 0.003 0.000 0.284 97 T C 1.417 176.162 174.700 0.075 0.000 1.009 97 T CA -0.231 61.956 62.100 0.146 0.000 0.907 97 T CB 0.188 69.147 68.868 0.152 0.000 1.120 97 T HN -0.072 nan 8.240 nan 0.000 0.534 98 V N 2.582 122.523 119.914 0.045 0.000 2.490 98 V HA -0.182 3.940 4.120 0.003 0.000 0.250 98 V C 2.600 178.445 176.094 -0.414 0.000 1.061 98 V CA 2.607 64.670 62.300 -0.396 0.000 1.064 98 V CB -0.408 31.302 31.823 -0.189 0.000 0.670 98 V HN 0.809 nan 8.190 nan 0.000 0.461 99 E N -0.743 119.365 120.200 -0.154 0.000 2.204 99 E HA -0.288 4.064 4.350 0.003 0.000 0.195 99 E C 1.865 178.256 176.600 -0.350 0.000 0.990 99 E CA 1.736 58.014 56.400 -0.204 0.000 0.821 99 E CB -0.347 29.316 29.700 -0.061 0.000 0.750 99 E HN 0.758 nan 8.360 nan 0.000 0.477 100 E N 0.978 121.020 120.200 -0.262 0.000 2.051 100 E HA -0.065 4.287 4.350 0.003 0.000 0.189 100 E C 2.258 178.777 176.600 -0.135 0.000 0.979 100 E CA 1.203 57.499 56.400 -0.173 0.000 0.803 100 E CB 0.081 29.736 29.700 -0.075 0.000 0.761 100 E HN 0.146 nan 8.360 nan 0.000 0.451 101 S N 0.759 116.309 115.700 -0.250 0.000 2.368 101 S HA -0.164 4.308 4.470 0.003 0.000 0.225 101 S C 2.111 176.453 174.600 -0.430 0.000 1.030 101 S CA 1.003 59.048 58.200 -0.258 0.000 0.999 101 S CB -0.224 62.812 63.200 -0.274 0.000 0.844 101 S HN 0.370 nan 8.310 nan 0.000 0.459 102 A N 0.511 122.756 122.820 -0.959 0.000 1.902 102 A HA -0.130 4.192 4.320 0.003 0.000 0.217 102 A C 1.997 179.454 177.584 -0.212 0.000 1.181 102 A CA 1.572 52.997 52.037 -1.021 0.000 0.623 102 A CB -0.931 17.441 19.000 -1.046 0.000 0.818 102 A HN 0.555 nan 8.150 nan 0.000 0.443 103 Y N -0.917 119.229 120.300 -0.257 0.000 2.242 103 Y HA -0.148 4.404 4.550 0.003 0.000 0.291 103 Y C 1.909 177.810 175.900 0.001 0.000 1.137 103 Y CA 1.038 59.078 58.100 -0.100 0.000 1.181 103 Y CB -0.677 37.720 38.460 -0.105 0.000 0.989 103 Y HN 0.348 nan 8.280 nan 0.000 0.527 104 F N -0.130 119.708 119.950 -0.186 0.000 2.069 104 F HA -0.238 4.291 4.527 0.003 0.000 0.298 104 F C 1.887 177.596 175.800 -0.153 0.000 1.113 104 F CA 1.732 59.596 58.000 -0.228 0.000 1.214 104 F CB -0.666 38.256 39.000 -0.130 0.000 0.978 104 F HN 0.025 nan 8.300 nan 0.000 0.474 105 L N -0.286 121.106 121.223 0.280 0.000 2.275 105 L HA -0.187 4.155 4.340 0.003 0.000 0.215 105 L C 2.273 179.216 176.870 0.120 0.000 1.119 105 L CA 1.634 56.614 54.840 0.232 0.000 0.790 105 L CB -1.285 40.965 42.059 0.317 0.000 0.919 105 L HN 0.255 nan 8.230 nan 0.000 0.443 106 H N -0.623 118.433 119.070 -0.023 0.000 2.387 106 H HA -0.108 4.450 4.556 0.003 0.000 0.299 106 H C 1.909 177.205 175.328 -0.053 0.000 1.090 106 H CA 1.699 57.732 56.048 -0.025 0.000 1.332 106 H CB 0.103 29.876 29.762 0.019 0.000 1.386 106 H HN 0.273 nan 8.280 nan 0.000 0.516 107 L N -0.820 120.291 121.223 -0.186 0.000 2.477 107 L HA 0.072 4.414 4.340 0.003 0.000 0.220 107 L C 1.891 178.666 176.870 -0.158 0.000 1.106 107 L CA 1.136 55.825 54.840 -0.252 0.000 0.851 107 L CB 0.132 41.797 42.059 -0.657 0.000 0.994 107 L HN 0.428 nan 8.230 nan 0.000 0.462 108 T N -4.887 109.574 114.554 -0.156 0.000 2.985 108 T HA 0.191 4.543 4.350 0.003 0.000 0.254 108 T C 0.573 175.275 174.700 0.003 0.000 1.021 108 T CA -0.119 61.934 62.100 -0.079 0.000 0.957 108 T CB 0.109 68.913 68.868 -0.107 0.000 1.047 108 T HN -0.101 nan 8.240 nan 0.000 0.511 109 V N 3.874 123.800 119.914 0.020 0.000 2.387 109 V HA 0.247 4.369 4.120 0.003 0.000 0.260 109 V C 0.330 176.435 176.094 0.018 0.000 1.054 109 V CA -0.631 61.688 62.300 0.032 0.000 0.967 109 V CB 0.361 32.212 31.823 0.048 0.000 1.036 109 V HN 0.405 nan 8.190 nan 0.000 0.481 110 K N 3.569 123.977 120.400 0.013 0.000 2.307 110 K HA 0.427 4.749 4.320 0.003 0.000 0.240 110 K C -0.039 176.565 176.600 0.007 0.000 1.214 110 K CA 0.141 56.432 56.287 0.006 0.000 1.149 110 K CB 0.539 33.039 32.500 -0.001 0.000 1.668 110 K HN 0.507 nan 8.250 nan 0.000 0.314 111 S N 0.767 116.475 115.700 0.013 0.000 2.552 111 S HA 0.172 4.644 4.470 0.003 0.000 0.272 111 S C -0.763 173.849 174.600 0.020 0.000 1.150 111 S CA -0.678 57.529 58.200 0.012 0.000 0.849 111 S CB 1.455 64.660 63.200 0.009 0.000 1.113 111 S HN 0.357 nan 8.310 nan 0.000 0.458 112 D N 1.683 122.092 120.400 0.016 0.000 2.339 112 D HA 0.154 4.796 4.640 0.003 0.000 0.217 112 D C -0.053 176.255 176.300 0.013 0.000 1.050 112 D CA 0.315 54.328 54.000 0.021 0.000 0.856 112 D CB 0.316 41.124 40.800 0.013 0.000 0.922 112 D HN 0.428 nan 8.370 nan 0.000 0.518 113 K N 1.781 122.187 120.400 0.009 0.000 2.382 113 K HA 0.168 4.490 4.320 0.003 0.000 0.275 113 K C -2.480 174.126 176.600 0.009 0.000 1.009 113 K CA -1.349 54.941 56.287 0.006 0.000 0.970 113 K CB 0.313 32.814 32.500 0.001 0.000 0.934 113 K HN -0.142 nan 8.250 nan 0.000 0.479 114 P HA -0.019 nan 4.420 nan 0.000 0.267 114 P C -1.045 176.262 177.300 0.012 0.000 1.205 114 P CA -0.041 63.071 63.100 0.019 0.000 0.765 114 P CB 0.566 32.284 31.700 0.029 0.000 0.828 115 V N 5.346 125.276 119.914 0.027 0.000 2.349 115 V HA 0.236 4.358 4.120 0.003 0.000 0.284 115 V C -0.149 175.978 176.094 0.055 0.000 1.014 115 V CA -0.496 61.813 62.300 0.015 0.000 0.826 115 V CB 1.906 33.762 31.823 0.055 0.000 1.009 115 V HN 0.196 nan 8.190 nan 0.000 0.431 116 V N 5.676 125.587 119.914 -0.005 0.000 2.378 116 V HA 0.492 4.614 4.120 0.003 0.000 0.288 116 V C -0.393 175.693 176.094 -0.013 0.000 1.016 116 V CA -0.562 61.762 62.300 0.040 0.000 0.840 116 V CB 1.427 33.264 31.823 0.023 0.000 0.994 116 V HN 0.607 nan 8.190 nan 0.000 0.431 117 F N 3.735 123.650 119.950 -0.058 0.000 2.399 117 F HA 0.622 5.151 4.527 0.004 0.000 0.342 117 F C 0.327 176.073 175.800 -0.090 0.000 1.106 117 F CA 0.006 57.959 58.000 -0.078 0.000 1.196 117 F CB 1.652 40.574 39.000 -0.129 0.000 1.163 117 F HN 0.306 nan 8.300 nan 0.000 0.547 118 V N 2.266 122.231 119.914 0.085 0.000 3.007 118 V HA 0.946 5.068 4.120 0.003 0.000 0.311 118 V C -1.170 174.954 176.094 0.049 0.000 1.120 118 V CA -0.362 61.951 62.300 0.023 0.000 0.980 118 V CB 1.763 33.585 31.823 -0.001 0.000 1.033 118 V HN 1.032 nan 8.190 nan 0.000 0.429 119 A N 3.883 126.714 122.820 0.018 0.000 2.529 119 A HA 1.079 5.401 4.320 0.003 0.000 0.296 119 A C -0.945 176.679 177.584 0.066 0.000 1.205 119 A CA -0.257 51.820 52.037 0.066 0.000 0.671 119 A CB 1.598 20.652 19.000 0.089 0.000 1.301 119 A HN 2.329 nan 8.150 nan 0.000 0.450 120 A N -0.552 122.327 122.820 0.098 0.000 2.459 120 A HA 0.598 4.920 4.320 0.003 0.000 0.296 120 A C 0.017 177.668 177.584 0.111 0.000 1.039 120 A CA -0.430 51.662 52.037 0.091 0.000 0.698 120 A CB 0.969 20.004 19.000 0.059 0.000 1.261 120 A HN 0.705 nan 8.150 nan 0.000 0.405 121 M N 0.652 120.320 119.600 0.113 0.000 2.506 121 M HA 0.109 4.591 4.480 0.003 0.000 0.260 121 M C 0.688 177.025 176.300 0.060 0.000 1.104 121 M CA 1.184 56.543 55.300 0.098 0.000 1.112 121 M CB -0.680 31.977 32.600 0.095 0.000 1.401 121 M HN 0.690 nan 8.290 nan 0.000 0.473 122 R N 0.734 121.264 120.500 0.051 0.000 2.589 122 R HA 0.390 4.732 4.340 0.003 0.000 0.293 122 R C -2.312 174.007 176.300 0.032 0.000 0.963 122 R CA -1.771 54.350 56.100 0.035 0.000 0.905 122 R CB 1.089 31.406 30.300 0.028 0.000 1.144 122 R HN -0.036 nan 8.270 nan 0.000 0.459 123 P HA -0.069 nan 4.420 nan 0.000 0.267 123 P C 0.026 177.337 177.300 0.018 0.000 1.200 123 P CA 0.217 63.330 63.100 0.021 0.000 0.772 123 P CB 0.785 32.494 31.700 0.016 0.000 0.855 124 A N 2.828 125.658 122.820 0.017 0.000 2.131 124 A HA -0.151 4.171 4.320 0.003 0.000 0.220 124 A C 1.738 179.328 177.584 0.011 0.000 1.158 124 A CA 2.186 54.231 52.037 0.014 0.000 0.665 124 A CB -1.512 17.496 19.000 0.012 0.000 0.795 124 A HN 0.689 nan 8.150 nan 0.000 0.460 125 T N -3.448 111.112 114.554 0.010 0.000 3.086 125 T HA 0.585 4.937 4.350 0.003 0.000 0.250 125 T C 0.725 175.430 174.700 0.007 0.000 1.074 125 T CA 0.375 62.480 62.100 0.007 0.000 0.988 125 T CB -0.222 68.649 68.868 0.006 0.000 0.988 125 T HN 0.568 nan 8.240 nan 0.000 0.530 126 A N 2.466 125.291 122.820 0.010 0.000 2.351 126 A HA 0.643 4.965 4.320 0.003 0.000 0.257 126 A C 0.612 178.201 177.584 0.009 0.000 1.087 126 A CA -0.983 51.059 52.037 0.009 0.000 0.798 126 A CB -0.169 18.838 19.000 0.012 0.000 1.033 126 A HN 0.773 nan 8.150 nan 0.000 0.488 127 I N -1.248 119.326 120.570 0.007 0.000 2.634 127 I HA 0.368 4.540 4.170 0.003 0.000 0.284 127 I C 0.380 176.501 176.117 0.008 0.000 1.124 127 I CA 0.470 61.774 61.300 0.007 0.000 1.417 127 I CB 0.540 38.543 38.000 0.005 0.000 1.396 127 I HN 0.709 nan 8.210 nan 0.000 0.571 128 S N 2.586 118.290 115.700 0.008 0.000 3.635 128 S HA -0.177 4.295 4.470 0.003 0.000 0.328 128 S C 0.497 175.104 174.600 0.012 0.000 1.135 128 S CA 0.588 58.794 58.200 0.009 0.000 0.942 128 S CB -1.799 61.406 63.200 0.009 0.000 0.930 128 S HN 1.270 nan 8.310 nan 0.000 0.512 129 A N 1.560 124.387 122.820 0.012 0.000 2.546 129 A HA 0.322 4.644 4.320 0.003 0.000 0.243 129 A C 1.304 178.899 177.584 0.017 0.000 1.063 129 A CA 0.431 52.478 52.037 0.016 0.000 0.757 129 A CB 0.245 19.254 19.000 0.015 0.000 0.991 129 A HN 0.570 nan 8.150 nan 0.000 0.503 130 D N 2.832 123.246 120.400 0.024 0.000 2.323 130 D HA -0.036 4.606 4.640 0.003 0.000 0.209 130 D C 1.503 177.816 176.300 0.023 0.000 0.973 130 D CA 0.986 55.001 54.000 0.024 0.000 0.874 130 D CB -0.678 40.143 40.800 0.035 0.000 0.930 130 D HN 0.568 nan 8.370 nan 0.000 0.521 131 G N 2.193 111.008 108.800 0.025 0.000 2.529 131 G HA2 -0.245 3.717 3.960 0.003 0.000 0.219 131 G HA3 -0.245 3.717 3.960 0.003 0.000 0.219 131 G C -0.556 174.352 174.900 0.013 0.000 1.177 131 G CA 0.935 46.048 45.100 0.022 0.000 0.773 131 G HN 0.340 nan 8.290 nan 0.000 0.573 132 P HA -0.147 nan 4.420 nan 0.000 0.214 132 P C 2.040 179.341 177.300 0.002 0.000 1.163 132 P CA 1.517 64.620 63.100 0.005 0.000 0.889 132 P CB -0.118 31.585 31.700 0.005 0.000 0.790 133 M N -0.758 118.843 119.600 0.002 0.000 2.117 133 M HA -0.127 4.355 4.480 0.003 0.000 0.262 133 M C 1.464 177.760 176.300 -0.006 0.000 1.065 133 M CA 1.787 57.086 55.300 -0.003 0.000 1.114 133 M CB -1.117 31.482 32.600 -0.002 0.000 1.361 133 M HN -0.204 nan 8.290 nan 0.000 0.408 134 N N 0.251 118.950 118.700 -0.002 0.000 2.069 134 N HA -0.161 4.580 4.740 0.003 0.000 0.191 134 N C 1.641 177.145 175.510 -0.010 0.000 1.031 134 N CA 1.550 54.596 53.050 -0.007 0.000 0.852 134 N CB -0.821 37.667 38.487 0.002 0.000 1.018 134 N HN 0.350 nan 8.380 nan 0.000 0.423 135 L N 0.746 121.966 121.223 -0.005 0.000 2.017 135 L HA -0.034 4.308 4.340 0.003 0.000 0.208 135 L C 2.033 178.897 176.870 -0.011 0.000 1.073 135 L CA 1.208 56.044 54.840 -0.007 0.000 0.745 135 L CB -0.866 41.191 42.059 -0.004 0.000 0.894 135 L HN 0.092 nan 8.230 nan 0.000 0.432 136 L N -0.337 120.880 121.223 -0.010 0.000 2.079 136 L HA -0.212 4.130 4.340 0.003 0.000 0.210 136 L C 2.396 179.257 176.870 -0.015 0.000 1.081 136 L CA 1.813 56.647 54.840 -0.011 0.000 0.752 136 L CB -0.614 41.439 42.059 -0.009 0.000 0.896 136 L HN 0.413 nan 8.230 nan 0.000 0.433 137 E N -0.929 119.260 120.200 -0.019 0.000 2.107 137 E HA -0.137 4.215 4.350 0.003 0.000 0.191 137 E C 2.178 178.764 176.600 -0.023 0.000 0.982 137 E CA 0.898 57.283 56.400 -0.026 0.000 0.809 137 E CB -0.246 29.434 29.700 -0.033 0.000 0.756 137 E HN 0.624 nan 8.360 nan 0.000 0.459 138 A N 0.935 123.743 122.820 -0.019 0.000 1.898 138 A HA -0.127 4.195 4.320 0.003 0.000 0.216 138 A C 2.462 180.040 177.584 -0.011 0.000 1.181 138 A CA 1.042 53.071 52.037 -0.014 0.000 0.620 138 A CB -0.516 18.474 19.000 -0.017 0.000 0.819 138 A HN 0.104 nan 8.150 nan 0.000 0.442 139 V N 0.008 119.913 119.914 -0.014 0.000 2.358 139 V HA -0.218 3.904 4.120 0.003 0.000 0.246 139 V C 2.621 178.710 176.094 -0.007 0.000 1.047 139 V CA 2.126 64.419 62.300 -0.012 0.000 1.035 139 V CB -0.812 31.003 31.823 -0.013 0.000 0.658 139 V HN 0.668 nan 8.190 nan 0.000 0.452 140 R N 0.017 120.511 120.500 -0.010 0.000 2.091 140 R HA -0.150 4.192 4.340 0.003 0.000 0.238 140 R C 2.218 178.518 176.300 0.000 0.000 1.136 140 R CA 1.834 57.927 56.100 -0.011 0.000 0.959 140 R CB -0.332 29.954 30.300 -0.022 0.000 0.856 140 R HN 0.388 nan 8.270 nan 0.000 0.437 141 V N 1.020 120.936 119.914 0.003 0.000 2.295 141 V HA -0.207 3.915 4.120 0.003 0.000 0.246 141 V C 2.487 178.616 176.094 0.058 0.000 1.049 141 V CA 1.914 64.237 62.300 0.037 0.000 1.024 141 V CB -0.705 31.139 31.823 0.036 0.000 0.648 141 V HN 0.560 nan 8.190 nan 0.000 0.447 142 A N 0.251 123.089 122.820 0.031 0.000 2.019 142 A HA -0.060 4.262 4.320 0.003 0.000 0.219 142 A C 2.205 179.801 177.584 0.019 0.000 1.164 142 A CA 1.799 53.850 52.037 0.022 0.000 0.644 142 A CB -0.795 18.204 19.000 -0.001 0.000 0.805 142 A HN 0.573 nan 8.150 nan 0.000 0.449 143 G N -1.415 107.394 108.800 0.016 0.000 3.042 143 G HA2 0.119 4.080 3.960 0.003 0.000 0.212 143 G HA3 0.119 4.080 3.960 0.003 0.000 0.212 143 G C 0.134 175.045 174.900 0.019 0.000 1.166 143 G CA 0.247 45.355 45.100 0.012 0.000 0.767 143 G HN 0.403 nan 8.290 nan 0.000 0.546 144 D N 1.098 121.521 120.400 0.037 0.000 2.277 144 D HA 0.092 4.734 4.640 0.003 0.000 0.249 144 D C 1.558 177.887 176.300 0.048 0.000 1.134 144 D CA -0.447 53.582 54.000 0.048 0.000 0.863 144 D CB 1.316 42.165 40.800 0.082 0.000 1.143 144 D HN 0.089 nan 8.370 nan 0.000 0.458 145 K N 3.757 124.175 120.400 0.030 0.000 2.209 145 K HA -0.230 4.091 4.320 0.003 0.000 0.204 145 K C 1.408 178.016 176.600 0.013 0.000 1.048 145 K CA 1.031 57.328 56.287 0.017 0.000 0.940 145 K CB -0.354 32.151 32.500 0.009 0.000 0.729 145 K HN 0.523 nan 8.250 nan 0.000 0.451 146 Q N 1.018 120.840 119.800 0.037 0.000 2.437 146 Q HA 0.009 4.351 4.340 0.003 0.000 0.210 146 Q C 0.793 176.754 176.000 -0.065 0.000 0.972 146 Q CA 0.846 56.664 55.803 0.024 0.000 0.903 146 Q CB 0.103 28.912 28.738 0.118 0.000 0.967 146 Q HN 0.379 nan 8.270 nan 0.000 0.486 147 S N -0.049 115.662 115.700 0.017 0.000 2.593 147 S HA 0.117 4.589 4.470 0.003 0.000 0.217 147 S C 0.124 174.682 174.600 -0.069 0.000 0.966 147 S CA -0.114 58.071 58.200 -0.024 0.000 0.914 147 S CB 0.106 63.395 63.200 0.149 0.000 0.776 147 S HN 0.273 nan 8.310 nan 0.000 0.523 148 R N 0.726 121.192 120.500 -0.057 0.000 2.594 148 R HA 0.361 4.703 4.340 0.003 0.000 0.272 148 R C 1.248 177.522 176.300 -0.044 0.000 1.074 148 R CA 0.629 56.708 56.100 -0.036 0.000 1.105 148 R CB 0.098 30.386 30.300 -0.021 0.000 1.008 148 R HN 0.271 nan 8.270 nan 0.000 0.472 149 G N 1.872 110.670 108.800 -0.003 0.000 2.225 149 G HA2 -0.340 3.621 3.960 0.003 0.000 0.267 149 G HA3 -0.340 3.621 3.960 0.003 0.000 0.267 149 G C 0.537 175.479 174.900 0.069 0.000 1.024 149 G CA 0.492 45.618 45.100 0.044 0.000 0.784 149 G HN 0.670 nan 8.290 nan 0.000 0.507 150 R N -0.202 120.287 120.500 -0.018 0.000 2.397 150 R HA 0.455 4.797 4.340 0.003 0.000 0.241 150 R C 1.480 177.638 176.300 -0.236 0.000 0.914 150 R CA 0.458 56.517 56.100 -0.068 0.000 1.071 150 R CB 0.467 30.700 30.300 -0.111 0.000 1.116 150 R HN 1.452 nan 8.270 nan 0.000 0.524 151 G N 0.720 109.292 108.800 -0.380 0.000 2.757 151 G HA2 -0.240 3.721 3.960 0.003 0.000 0.638 151 G HA3 -0.240 3.721 3.960 0.003 0.000 0.638 151 G C -0.385 174.490 174.900 -0.041 0.000 1.344 151 G CA -0.833 43.922 45.100 -0.576 0.000 0.855 151 G HN -0.004 nan 8.290 nan 0.000 0.537 152 V N 1.173 121.227 119.914 0.233 0.000 2.740 152 V HA 0.482 4.603 4.120 0.003 0.000 0.303 152 V C 1.123 177.291 176.094 0.123 0.000 1.054 152 V CA 0.792 63.219 62.300 0.212 0.000 1.106 152 V CB 1.045 33.035 31.823 0.280 0.000 0.957 152 V HN 0.690 nan 8.190 nan 0.000 0.486 153 M N 4.181 123.858 119.600 0.128 0.000 2.662 153 M HA 0.631 5.112 4.480 0.003 0.000 0.310 153 M C -1.190 175.167 176.300 0.095 0.000 1.204 153 M CA -0.796 54.558 55.300 0.090 0.000 0.891 153 M CB 2.431 35.094 32.600 0.105 0.000 1.732 153 M HN 0.289 nan 8.290 nan 0.000 0.467 154 V N 2.276 122.207 119.914 0.027 0.000 2.443 154 V HA 0.451 4.573 4.120 0.003 0.000 0.293 154 V C -0.791 175.266 176.094 -0.062 0.000 1.021 154 V CA -0.747 61.527 62.300 -0.043 0.000 0.848 154 V CB 1.744 33.453 31.823 -0.190 0.000 0.998 154 V HN 0.611 nan 8.190 nan 0.000 0.424 155 V N 6.688 126.570 119.914 -0.053 0.000 2.435 155 V HA 0.686 4.808 4.120 0.003 0.000 0.290 155 V C -0.246 175.795 176.094 -0.089 0.000 1.030 155 V CA -0.491 61.773 62.300 -0.060 0.000 0.881 155 V CB 1.657 33.462 31.823 -0.029 0.000 0.983 155 V HN 0.789 nan 8.190 nan 0.000 0.445 156 I N 3.774 124.292 120.570 -0.088 0.000 2.714 156 I HA 0.338 4.509 4.170 0.003 0.000 0.290 156 I C -0.271 175.824 176.117 -0.035 0.000 1.663 156 I CA -0.383 60.886 61.300 -0.052 0.000 1.011 156 I CB 1.773 39.734 38.000 -0.064 0.000 1.462 156 I HN 0.694 nan 8.210 nan 0.000 0.476 157 N N 4.792 123.485 118.700 -0.012 0.000 2.725 157 N HA -0.197 4.545 4.740 0.003 0.000 0.251 157 N C -0.036 175.428 175.510 -0.077 0.000 1.031 157 N CA 1.652 54.691 53.050 -0.019 0.000 0.720 157 N CB -0.789 37.711 38.487 0.023 0.000 0.930 157 N HN 0.856 nan 8.380 nan 0.000 0.543 158 D N -3.051 117.301 120.400 -0.080 0.000 3.059 158 D HA -0.239 4.403 4.640 0.003 0.000 0.213 158 D C -0.339 175.852 176.300 -0.181 0.000 1.144 158 D CA 1.279 55.217 54.000 -0.102 0.000 0.975 158 D CB -0.529 40.222 40.800 -0.082 0.000 1.125 158 D HN 0.558 nan 8.370 nan 0.000 0.412 159 R N 0.102 120.448 120.500 -0.257 0.000 2.732 159 R HA 0.715 5.056 4.340 0.003 0.000 0.278 159 R C 0.390 176.545 176.300 -0.241 0.000 0.976 159 R CA -0.742 55.087 56.100 -0.452 0.000 0.963 159 R CB 1.230 30.910 30.300 -1.033 0.000 1.150 159 R HN 0.068 nan 8.270 nan 0.000 0.478 160 I N 1.087 121.569 120.570 -0.146 0.000 2.390 160 I HA 0.354 4.525 4.170 0.003 0.000 0.283 160 I C 0.455 176.680 176.117 0.179 0.000 1.016 160 I CA -0.588 60.725 61.300 0.021 0.000 1.151 160 I CB 1.979 40.003 38.000 0.040 0.000 1.293 160 I HN 0.567 nan 8.210 nan 0.000 0.458 161 G N 3.207 112.119 108.800 0.186 0.000 2.400 161 G HA2 0.402 4.364 3.960 0.003 0.000 0.333 161 G HA3 0.402 4.364 3.960 0.003 0.000 0.333 161 G C -0.563 174.407 174.900 0.117 0.000 1.143 161 G CA -0.395 44.856 45.100 0.251 0.000 0.914 161 G HN 0.473 nan 8.290 nan 0.000 0.480 162 S N 0.571 116.323 115.700 0.086 0.000 2.548 162 S HA 0.387 4.859 4.470 0.003 0.000 0.277 162 S C 1.746 176.244 174.600 -0.170 0.000 1.315 162 S CA 0.212 58.371 58.200 -0.068 0.000 1.050 162 S CB 0.951 64.058 63.200 -0.155 0.000 0.918 162 S HN 1.119 nan 8.310 nan 0.000 0.497 163 A N 4.812 127.470 122.820 -0.270 0.000 2.024 163 A HA -0.118 4.204 4.320 0.003 0.000 0.220 163 A C 2.070 179.495 177.584 -0.266 0.000 1.164 163 A CA 1.903 53.797 52.037 -0.239 0.000 0.643 163 A CB -0.580 18.288 19.000 -0.220 0.000 0.806 163 A HN 0.879 nan 8.150 nan 0.000 0.451 164 R N -1.848 118.286 120.500 -0.610 0.000 2.148 164 R HA -0.054 4.288 4.340 0.003 0.000 0.223 164 R C 1.197 177.084 176.300 -0.688 0.000 1.088 164 R CA 1.660 57.322 56.100 -0.730 0.000 0.985 164 R CB -0.458 29.419 30.300 -0.704 0.000 0.880 164 R HN 0.544 nan 8.270 nan 0.000 0.451 165 Y N -1.165 118.933 120.300 -0.337 0.000 2.559 165 Y HA 0.330 4.882 4.550 0.003 0.000 0.279 165 Y C 0.588 176.367 175.900 -0.202 0.000 1.117 165 Y CA -1.450 56.471 58.100 -0.297 0.000 1.263 165 Y CB -0.423 37.934 38.460 -0.170 0.000 1.230 165 Y HN -0.082 nan 8.280 nan 0.000 0.528 166 I N 0.834 121.454 120.570 0.084 0.000 2.752 166 I HA 0.211 4.383 4.170 0.003 0.000 0.287 166 I C 0.449 176.712 176.117 0.243 0.000 1.188 166 I CA 0.881 62.280 61.300 0.165 0.000 1.427 166 I CB 0.554 38.668 38.000 0.190 0.000 1.365 166 I HN 0.146 nan 8.210 nan 0.000 0.585 167 T N 6.211 120.931 114.554 0.277 0.000 2.885 167 T HA 0.266 4.618 4.350 0.003 0.000 0.322 167 T C -1.032 173.700 174.700 0.054 0.000 1.387 167 T CA -0.980 61.263 62.100 0.239 0.000 1.041 167 T CB 0.758 69.718 68.868 0.153 0.000 1.287 167 T HN 0.650 nan 8.240 nan 0.000 0.491 168 K N 2.516 122.813 120.400 -0.170 0.000 2.315 168 K HA 0.274 4.596 4.320 0.003 0.000 0.291 168 K C 1.355 177.788 176.600 -0.278 0.000 1.074 168 K CA 0.276 56.187 56.287 -0.627 0.000 0.936 168 K CB 0.280 32.428 32.500 -0.587 0.000 1.049 168 K HN 0.741 nan 8.250 nan 0.000 0.471 169 T N 0.541 114.955 114.554 -0.234 0.000 3.065 169 T HA 0.050 4.402 4.350 0.003 0.000 0.252 169 T C 0.482 175.117 174.700 -0.108 0.000 1.099 169 T CA -0.132 61.896 62.100 -0.119 0.000 1.063 169 T CB 0.065 68.889 68.868 -0.073 0.000 0.948 169 T HN 0.419 nan 8.240 nan 0.000 0.506 170 N N -0.103 118.510 118.700 -0.145 0.000 2.249 170 N HA 0.561 5.302 4.740 0.003 0.000 0.296 170 N C 0.947 176.391 175.510 -0.110 0.000 1.051 170 N CA 0.107 53.096 53.050 -0.101 0.000 0.815 170 N CB 2.195 40.637 38.487 -0.076 0.000 1.487 170 N HN 0.091 nan 8.380 nan 0.000 0.475 171 A N 1.995 124.770 122.820 -0.073 0.000 1.933 171 A HA -0.052 4.269 4.320 0.003 0.000 0.218 171 A C 1.160 178.714 177.584 -0.050 0.000 1.175 171 A CA 1.791 53.791 52.037 -0.061 0.000 0.628 171 A CB -0.027 18.946 19.000 -0.044 0.000 0.814 171 A HN 0.623 nan 8.150 nan 0.000 0.444 172 S N -1.538 114.138 115.700 -0.041 0.000 2.817 172 S HA 0.130 4.602 4.470 0.003 0.000 0.262 172 S C 0.409 175.001 174.600 -0.013 0.000 1.051 172 S CA 0.180 58.367 58.200 -0.022 0.000 1.185 172 S CB 0.297 63.489 63.200 -0.014 0.000 1.152 172 S HN 0.737 nan 8.310 nan 0.000 0.653 173 T N 0.205 114.746 114.554 -0.021 0.000 2.918 173 T HA 0.568 4.920 4.350 0.003 0.000 0.283 173 T C 1.272 175.981 174.700 0.015 0.000 1.001 173 T CA -0.738 61.360 62.100 -0.004 0.000 1.041 173 T CB 0.761 69.625 68.868 -0.006 0.000 1.028 173 T HN 0.013 nan 8.240 nan 0.000 0.511 174 L N 0.709 121.951 121.223 0.031 0.000 2.141 174 L HA -0.023 4.319 4.340 0.003 0.000 0.209 174 L C 2.022 178.940 176.870 0.081 0.000 1.094 174 L CA 1.379 56.254 54.840 0.057 0.000 0.763 174 L CB -0.419 41.667 42.059 0.044 0.000 0.908 174 L HN 0.827 nan 8.230 nan 0.000 0.437 175 D N -1.965 118.471 120.400 0.061 0.000 2.370 175 D HA -0.084 4.558 4.640 0.003 0.000 0.230 175 D C 1.606 177.952 176.300 0.077 0.000 1.143 175 D CA 0.288 54.338 54.000 0.083 0.000 0.834 175 D CB 0.117 40.956 40.800 0.065 0.000 0.944 175 D HN 0.028 nan 8.370 nan 0.000 0.504 176 T N -0.241 114.322 114.554 0.015 0.000 2.759 176 T HA -0.137 4.215 4.350 0.003 0.000 0.269 176 T C 0.348 174.946 174.700 -0.171 0.000 1.042 176 T CA 0.650 62.675 62.100 -0.125 0.000 1.140 176 T CB -0.459 68.244 68.868 -0.275 0.000 0.864 176 T HN 0.083 nan 8.240 nan 0.000 0.455 177 F N 2.776 122.780 119.950 0.090 0.000 2.502 177 F HA 0.459 4.988 4.527 0.004 0.000 0.371 177 F C 0.988 176.911 175.800 0.205 0.000 1.083 177 F CA -0.092 57.981 58.000 0.123 0.000 1.174 177 F CB 0.366 39.440 39.000 0.123 0.000 1.096 177 F HN 0.009 nan 8.300 nan 0.000 0.545 178 R N 1.814 122.459 120.500 0.242 0.000 2.710 178 R HA 0.781 5.122 4.340 0.003 0.000 0.270 178 R C -1.399 174.879 176.300 -0.036 0.000 1.021 178 R CA -1.285 54.867 56.100 0.086 0.000 0.889 178 R CB 1.973 32.289 30.300 0.028 0.000 1.243 178 R HN 0.501 nan 8.270 nan 0.000 0.464 179 A N 1.744 124.432 122.820 -0.220 0.000 2.842 179 A HA 0.263 4.584 4.320 0.003 0.000 0.339 179 A C 0.108 177.549 177.584 -0.238 0.000 1.177 179 A CA -0.709 51.218 52.037 -0.182 0.000 0.797 179 A CB 0.084 18.990 19.000 -0.157 0.000 1.094 179 A HN 0.756 nan 8.150 nan 0.000 0.474 180 N N 1.002 119.601 118.700 -0.168 0.000 2.060 180 N HA -0.190 4.552 4.740 0.003 0.000 0.195 180 N C 1.060 176.475 175.510 -0.159 0.000 1.028 180 N CA 1.851 54.813 53.050 -0.147 0.000 0.861 180 N CB 0.216 38.643 38.487 -0.099 0.000 1.029 180 N HN 0.714 nan 8.380 nan 0.000 0.428 181 E N 0.369 120.462 120.200 -0.179 0.000 2.318 181 E HA -0.025 4.327 4.350 0.003 0.000 0.193 181 E C 0.921 177.375 176.600 -0.244 0.000 0.998 181 E CA 0.525 56.814 56.400 -0.186 0.000 0.859 181 E CB 0.151 29.745 29.700 -0.177 0.000 0.812 181 E HN 0.466 nan 8.360 nan 0.000 0.492 182 E N -0.101 119.899 120.200 -0.334 0.000 2.473 182 E HA 0.244 4.596 4.350 0.003 0.000 0.204 182 E C 0.833 177.296 176.600 -0.227 0.000 0.994 182 E CA 0.447 56.606 56.400 -0.401 0.000 0.945 182 E CB 0.710 29.854 29.700 -0.925 0.000 0.990 182 E HN 0.202 nan 8.360 nan 0.000 0.493 183 G N 0.401 109.049 108.800 -0.254 0.000 2.697 183 G HA2 -0.298 3.664 3.960 0.003 0.000 0.240 183 G HA3 -0.298 3.664 3.960 0.003 0.000 0.240 183 G C -0.840 173.896 174.900 -0.274 0.000 1.346 183 G CA -0.376 44.551 45.100 -0.288 0.000 0.887 183 G HN 0.122 nan 8.290 nan 0.000 0.569 184 Y N -0.572 119.768 120.300 0.067 0.000 2.419 184 Y HA 0.589 5.141 4.550 0.003 0.000 0.328 184 Y C 1.756 177.726 175.900 0.117 0.000 1.162 184 Y CA -0.774 57.380 58.100 0.090 0.000 1.174 184 Y CB 1.242 39.742 38.460 0.066 0.000 1.228 184 Y HN 0.403 nan 8.280 nan 0.000 0.473 185 L N 1.193 122.607 121.223 0.317 0.000 2.141 185 L HA 0.093 4.435 4.340 0.003 0.000 0.209 185 L C 1.064 178.132 176.870 0.330 0.000 1.094 185 L CA 1.257 56.275 54.840 0.297 0.000 0.763 185 L CB -0.354 41.883 42.059 0.298 0.000 0.908 185 L HN 0.870 nan 8.230 nan 0.000 0.437 186 G N -1.238 107.702 108.800 0.233 0.000 2.488 186 G HA2 0.487 4.449 3.960 0.003 0.000 0.301 186 G HA3 0.487 4.449 3.960 0.003 0.000 0.301 186 G C -1.737 173.152 174.900 -0.018 0.000 1.339 186 G CA 0.145 45.287 45.100 0.070 0.000 0.803 186 G HN -0.114 nan 8.290 nan 0.000 0.482 187 V N -2.607 117.269 119.914 -0.063 0.000 3.159 187 V HA 0.852 4.974 4.120 0.003 0.000 0.308 187 V C -0.936 175.141 176.094 -0.028 0.000 1.190 187 V CA -1.219 61.033 62.300 -0.079 0.000 1.037 187 V CB 1.897 33.680 31.823 -0.068 0.000 1.060 187 V HN 0.850 nan 8.190 nan 0.000 0.437 188 I N 3.752 124.300 120.570 -0.038 0.000 2.411 188 I HA 0.582 4.754 4.170 0.003 0.000 0.284 188 I C -1.154 174.986 176.117 0.038 0.000 1.012 188 I CA -0.401 60.899 61.300 0.000 0.000 1.119 188 I CB 1.588 39.558 38.000 -0.050 0.000 1.261 188 I HN 0.398 nan 8.210 nan 0.000 0.448 189 I N 4.298 124.952 120.570 0.139 0.000 2.582 189 I HA 0.367 4.538 4.170 0.003 0.000 0.292 189 I C 0.954 177.155 176.117 0.139 0.000 1.066 189 I CA -0.564 60.798 61.300 0.104 0.000 1.053 189 I CB 1.543 39.570 38.000 0.044 0.000 1.241 189 I HN 0.825 nan 8.210 nan 0.000 0.421 190 G N 5.828 114.669 108.800 0.068 0.000 2.305 190 G HA2 -0.321 3.641 3.960 0.003 0.000 0.287 190 G HA3 -0.321 3.641 3.960 0.003 0.000 0.287 190 G C 0.606 175.531 174.900 0.040 0.000 1.036 190 G CA 0.622 45.756 45.100 0.057 0.000 0.887 190 G HN 0.819 nan 8.290 nan 0.000 0.505 191 N N -2.020 116.692 118.700 0.021 0.000 2.741 191 N HA -0.201 4.541 4.740 0.003 0.000 0.251 191 N C 0.447 175.938 175.510 -0.032 0.000 1.112 191 N CA 2.013 55.059 53.050 -0.006 0.000 0.750 191 N CB -0.566 37.916 38.487 -0.007 0.000 1.119 191 N HN 1.082 nan 8.380 nan 0.000 0.561 192 R N 0.519 120.998 120.500 -0.034 0.000 2.621 192 R HA 0.587 4.929 4.340 0.003 0.000 0.292 192 R C -0.478 175.678 176.300 -0.240 0.000 0.969 192 R CA -0.583 55.417 56.100 -0.168 0.000 0.887 192 R CB 1.134 31.284 30.300 -0.250 0.000 1.180 192 R HN 0.051 nan 8.270 nan 0.000 0.450 193 I N 4.261 124.636 120.570 -0.325 0.000 2.365 193 I HA 0.211 4.383 4.170 0.003 0.000 0.291 193 I C -0.894 174.933 176.117 -0.484 0.000 1.004 193 I CA -0.513 60.586 61.300 -0.335 0.000 1.311 193 I CB 0.922 38.731 38.000 -0.317 0.000 1.401 193 I HN 0.578 nan 8.210 nan 0.000 0.491 194 Y N 5.858 126.019 120.300 -0.231 0.000 2.464 194 Y HA 0.361 4.913 4.550 0.003 0.000 0.326 194 Y C -0.597 175.204 175.900 -0.166 0.000 0.969 194 Y CA -0.664 57.359 58.100 -0.128 0.000 1.270 194 Y CB 0.660 39.079 38.460 -0.067 0.000 1.103 194 Y HN 0.351 nan 8.280 nan 0.000 0.491 195 Y N 2.819 123.193 120.300 0.122 0.000 2.336 195 Y HA 0.137 4.689 4.550 0.003 0.000 0.335 195 Y C 1.134 177.101 175.900 0.113 0.000 1.046 195 Y CA -0.115 58.046 58.100 0.102 0.000 1.198 195 Y CB 1.151 39.649 38.460 0.063 0.000 1.182 195 Y HN 0.659 nan 8.280 nan 0.000 0.502 196 Q N 1.479 121.452 119.800 0.289 0.000 2.387 196 Q HA 0.178 4.520 4.340 0.003 0.000 0.212 196 Q C -0.187 175.917 176.000 0.173 0.000 0.925 196 Q CA 0.420 56.342 55.803 0.199 0.000 0.901 196 Q CB 0.632 29.470 28.738 0.167 0.000 1.020 196 Q HN 0.569 nan 8.270 nan 0.000 0.545 197 N N 0.266 119.084 118.700 0.196 0.000 2.405 197 N HA 0.424 5.166 4.740 0.003 0.000 0.285 197 N C -1.229 174.365 175.510 0.139 0.000 1.262 197 N CA -0.510 52.631 53.050 0.151 0.000 0.773 197 N CB 1.942 40.518 38.487 0.149 0.000 1.490 197 N HN -0.071 nan 8.380 nan 0.000 0.486 198 R N 0.755 121.321 120.500 0.109 0.000 2.476 198 R HA 0.425 4.766 4.340 0.003 0.000 0.305 198 R C -0.205 176.171 176.300 0.128 0.000 0.965 198 R CA -0.699 55.456 56.100 0.091 0.000 0.867 198 R CB 2.116 32.450 30.300 0.056 0.000 1.176 198 R HN 0.570 nan 8.270 nan 0.000 0.447 199 I N 2.253 122.912 120.570 0.148 0.000 2.710 199 I HA -0.100 4.072 4.170 0.003 0.000 0.286 199 I C 0.106 176.323 176.117 0.166 0.000 1.181 199 I CA 0.644 62.052 61.300 0.180 0.000 1.430 199 I CB 0.512 38.563 38.000 0.085 0.000 1.367 199 I HN 0.581 nan 8.210 nan 0.000 0.577 200 D N 8.141 128.644 120.400 0.171 0.000 3.110 200 D HA 0.239 4.881 4.640 0.003 0.000 0.254 200 D C -0.873 175.486 176.300 0.098 0.000 1.283 200 D CA 0.013 54.080 54.000 0.111 0.000 0.944 200 D CB 0.043 40.901 40.800 0.097 0.000 1.066 200 D HN 0.312 nan 8.370 nan 0.000 0.496 201 K N 0.312 120.765 120.400 0.089 0.000 2.533 201 K HA 0.395 4.717 4.320 0.003 0.000 0.272 201 K C -0.264 176.300 176.600 -0.060 0.000 0.985 201 K CA -0.819 55.492 56.287 0.041 0.000 0.876 201 K CB 1.680 34.245 32.500 0.109 0.000 1.452 201 K HN 0.078 nan 8.250 nan 0.000 0.439 202 L N 2.192 123.259 121.223 -0.260 0.000 2.417 202 L HA 0.324 4.666 4.340 0.003 0.000 0.268 202 L C 0.141 176.882 176.870 -0.215 0.000 1.158 202 L CA 0.044 54.612 54.840 -0.453 0.000 0.819 202 L CB 0.129 41.657 42.059 -0.885 0.000 1.112 202 L HN 0.797 nan 8.230 nan 0.000 0.458 203 H N -1.292 117.691 119.070 -0.146 0.000 2.904 203 H HA 0.291 4.849 4.556 0.003 0.000 0.290 203 H C 0.214 175.439 175.328 -0.171 0.000 1.437 203 H CA -0.553 55.358 56.048 -0.229 0.000 1.147 203 H CB 0.156 29.506 29.762 -0.686 0.000 1.824 203 H HN 0.662 nan 8.280 nan 0.000 0.505 204 T N -2.044 112.540 114.554 0.049 0.000 8.188 204 T HA -0.414 3.938 4.350 0.003 0.000 0.253 204 T C 1.850 176.558 174.700 0.012 0.000 1.618 204 T CA 4.204 66.335 62.100 0.053 0.000 1.500 204 T CB -2.505 66.439 68.868 0.127 0.000 1.763 204 T HN 1.604 nan 8.240 nan 0.000 0.450 205 T N 0.035 114.592 114.554 0.004 0.000 2.977 205 T HA -0.022 4.330 4.350 0.003 0.000 0.271 205 T C 1.700 176.365 174.700 -0.059 0.000 1.105 205 T CA 1.445 63.529 62.100 -0.027 0.000 1.116 205 T CB -0.422 68.431 68.868 -0.024 0.000 0.878 205 T HN 0.757 nan 8.240 nan 0.000 0.509 206 R N 0.854 121.291 120.500 -0.105 0.000 2.507 206 R HA 0.365 4.707 4.340 0.003 0.000 0.298 206 R C 0.367 176.630 176.300 -0.062 0.000 0.999 206 R CA -0.131 55.898 56.100 -0.117 0.000 1.082 206 R CB 0.537 30.716 30.300 -0.201 0.000 1.246 206 R HN 0.321 nan 8.270 nan 0.000 0.553 207 S N 0.387 116.092 115.700 0.009 0.000 2.578 207 S HA 0.175 4.647 4.470 0.003 0.000 0.283 207 S C 1.255 175.817 174.600 -0.063 0.000 1.195 207 S CA -0.762 57.517 58.200 0.132 0.000 1.050 207 S CB 1.688 65.007 63.200 0.198 0.000 1.012 207 S HN 0.118 nan 8.310 nan 0.000 0.511 208 V N 2.050 121.796 119.914 -0.279 0.000 3.541 208 V HA 0.418 4.540 4.120 0.003 0.000 0.267 208 V C 0.155 175.913 176.094 -0.561 0.000 1.213 208 V CA 0.306 62.352 62.300 -0.423 0.000 1.149 208 V CB -1.143 30.391 31.823 -0.481 0.000 0.822 208 V HN 0.707 nan 8.190 nan 0.000 0.462 209 F N 2.745 122.525 119.950 -0.283 0.000 2.661 209 F HA 0.418 4.947 4.527 0.003 0.000 0.356 209 F C 0.595 176.268 175.800 -0.212 0.000 1.244 209 F CA -0.928 56.880 58.000 -0.321 0.000 1.290 209 F CB -0.718 37.983 39.000 -0.498 0.000 1.677 209 F HN 0.117 nan 8.300 nan 0.000 0.649 210 D N 1.720 122.093 120.400 -0.044 0.000 2.316 210 D HA 0.181 4.823 4.640 0.003 0.000 0.245 210 D C 0.506 176.810 176.300 0.007 0.000 1.171 210 D CA -0.178 53.811 54.000 -0.018 0.000 0.856 210 D CB 1.369 42.152 40.800 -0.029 0.000 1.090 210 D HN 0.245 nan 8.370 nan 0.000 0.476 211 V N 2.488 122.417 119.914 0.026 0.000 3.085 211 V HA 0.283 4.405 4.120 0.003 0.000 0.345 211 V C 1.890 178.023 176.094 0.064 0.000 1.397 211 V CA -0.384 61.949 62.300 0.054 0.000 1.165 211 V CB -0.140 31.736 31.823 0.089 0.000 1.153 211 V HN 0.517 nan 8.190 nan 0.000 0.495 212 R N 1.993 122.521 120.500 0.046 0.000 2.119 212 R HA -0.134 4.207 4.340 0.003 0.000 0.246 212 R C 1.736 178.063 176.300 0.045 0.000 1.146 212 R CA 2.332 58.458 56.100 0.044 0.000 0.962 212 R CB -0.519 29.798 30.300 0.029 0.000 0.863 212 R HN 0.630 nan 8.270 nan 0.000 0.442 213 G N 0.336 109.160 108.800 0.040 0.000 3.371 213 G HA2 0.216 4.178 3.960 0.003 0.000 0.248 213 G HA3 0.216 4.178 3.960 0.003 0.000 0.248 213 G C 0.162 175.089 174.900 0.044 0.000 1.161 213 G CA -0.480 44.643 45.100 0.038 0.000 0.796 213 G HN 0.067 nan 8.290 nan 0.000 0.539 214 L N 0.596 121.853 121.223 0.057 0.000 2.357 214 L HA 0.417 4.759 4.340 0.003 0.000 0.273 214 L C 1.542 178.451 176.870 0.066 0.000 1.080 214 L CA -0.220 54.658 54.840 0.065 0.000 0.803 214 L CB 1.877 43.986 42.059 0.083 0.000 1.174 214 L HN 0.190 nan 8.230 nan 0.000 0.443 215 T N -3.857 110.732 114.554 0.059 0.000 2.969 215 T HA 0.170 4.522 4.350 0.003 0.000 0.258 215 T C 0.385 175.116 174.700 0.052 0.000 0.962 215 T CA 0.165 62.296 62.100 0.052 0.000 0.903 215 T CB 0.370 69.261 68.868 0.039 0.000 1.177 215 T HN 0.591 nan 8.240 nan 0.000 0.511 216 S N 0.422 116.158 115.700 0.059 0.000 2.651 216 S HA 0.834 5.306 4.470 0.003 0.000 0.279 216 S C -1.426 173.220 174.600 0.076 0.000 1.148 216 S CA -0.997 57.238 58.200 0.059 0.000 0.837 216 S CB 1.794 65.023 63.200 0.048 0.000 1.138 216 S HN 0.292 nan 8.310 nan 0.000 0.478 217 L N 0.675 121.945 121.223 0.077 0.000 2.388 217 L HA 0.606 4.948 4.340 0.003 0.000 0.264 217 L C -2.692 174.224 176.870 0.077 0.000 0.998 217 L CA -2.382 52.514 54.840 0.093 0.000 0.817 217 L CB 2.146 44.281 42.059 0.127 0.000 1.338 217 L HN 0.487 nan 8.230 nan 0.000 0.414 218 P HA 0.067 nan 4.420 nan 0.000 0.268 218 P C -0.946 176.397 177.300 0.071 0.000 1.204 218 P CA -0.221 62.921 63.100 0.070 0.000 0.768 218 P CB 0.392 32.136 31.700 0.073 0.000 0.842 219 K N 2.006 122.446 120.400 0.066 0.000 2.416 219 K HA 0.260 4.582 4.320 0.003 0.000 0.283 219 K C -0.674 175.967 176.600 0.068 0.000 1.037 219 K CA -0.029 56.297 56.287 0.066 0.000 0.995 219 K CB 0.360 32.899 32.500 0.065 0.000 0.938 219 K HN 0.213 nan 8.250 nan 0.000 0.475 220 V N 4.097 124.052 119.914 0.068 0.000 2.569 220 V HA 0.183 4.305 4.120 0.003 0.000 0.301 220 V C -0.622 175.509 176.094 0.061 0.000 1.044 220 V CA -0.977 61.366 62.300 0.071 0.000 0.874 220 V CB 2.024 33.899 31.823 0.086 0.000 1.002 220 V HN 0.709 nan 8.190 nan 0.000 0.424 221 D N 3.371 123.802 120.400 0.051 0.000 2.340 221 D HA 0.665 5.307 4.640 0.003 0.000 0.243 221 D C -0.564 175.760 176.300 0.041 0.000 0.988 221 D CA -0.281 53.740 54.000 0.035 0.000 0.959 221 D CB 2.669 43.475 40.800 0.011 0.000 1.226 221 D HN 0.337 nan 8.370 nan 0.000 0.509 222 I N 1.301 121.894 120.570 0.038 0.000 2.406 222 I HA 0.319 4.491 4.170 0.003 0.000 0.290 222 I C -0.539 175.608 176.117 0.050 0.000 0.999 222 I CA -0.614 60.722 61.300 0.059 0.000 1.124 222 I CB 1.459 39.505 38.000 0.076 0.000 1.289 222 I HN 0.004 nan 8.210 nan 0.000 0.441 223 L N 5.922 127.180 121.223 0.059 0.000 2.346 223 L HA 0.459 4.801 4.340 0.003 0.000 0.276 223 L C -0.824 176.170 176.870 0.207 0.000 1.006 223 L CA -0.872 53.999 54.840 0.052 0.000 0.817 223 L CB 1.906 43.842 42.059 -0.205 0.000 1.272 223 L HN 0.432 nan 8.230 nan 0.000 0.421 224 Y N 0.940 121.310 120.300 0.117 0.000 2.301 224 Y HA 0.511 5.062 4.550 0.002 0.000 0.328 224 Y C 0.661 176.738 175.900 0.295 0.000 1.242 224 Y CA -0.153 58.045 58.100 0.164 0.000 1.323 224 Y CB 1.739 40.304 38.460 0.174 0.000 1.266 224 Y HN 0.521 nan 8.280 nan 0.000 0.527 225 G N 4.171 112.883 108.800 -0.147 0.000 2.417 225 G HA2 0.527 4.489 3.960 0.003 0.000 0.320 225 G HA3 0.527 4.489 3.960 0.003 0.000 0.320 225 G C -2.103 172.877 174.900 0.133 0.000 1.204 225 G CA -0.393 44.703 45.100 -0.007 0.000 0.923 225 G HN 0.680 nan 8.290 nan 0.000 0.466 226 Y N -1.438 118.911 120.300 0.081 0.000 2.741 226 Y HA 0.497 5.049 4.550 0.003 0.000 0.339 226 Y C -0.285 175.667 175.900 0.086 0.000 1.226 226 Y CA -1.643 56.513 58.100 0.092 0.000 1.072 226 Y CB 0.533 39.104 38.460 0.184 0.000 1.331 226 Y HN 0.499 nan 8.280 nan 0.000 0.453 227 Q N 1.866 121.788 119.800 0.203 0.000 2.315 227 Q HA 0.086 4.428 4.340 0.003 0.000 0.289 227 Q C -0.554 175.490 176.000 0.074 0.000 1.044 227 Q CA 1.416 57.279 55.803 0.100 0.000 0.920 227 Q CB 0.074 28.883 28.738 0.119 0.000 1.214 227 Q HN 0.783 nan 8.270 nan 0.000 0.392 228 D N 0.780 121.172 120.400 -0.015 0.000 3.076 228 D HA -0.140 4.502 4.640 0.003 0.000 0.218 228 D C -0.633 175.577 176.300 -0.151 0.000 1.156 228 D CA 1.235 55.224 54.000 -0.018 0.000 0.921 228 D CB -0.866 39.985 40.800 0.084 0.000 1.113 228 D HN 0.766 nan 8.370 nan 0.000 0.418 229 D N 0.806 120.933 120.400 -0.456 0.000 2.493 229 D HA 0.113 4.755 4.640 0.003 0.000 0.240 229 D C -2.145 173.990 176.300 -0.275 0.000 1.142 229 D CA -0.739 52.826 54.000 -0.725 0.000 0.872 229 D CB 0.339 40.658 40.800 -0.802 0.000 1.173 229 D HN 0.123 nan 8.370 nan 0.000 0.467 230 P HA 0.095 nan 4.420 nan 0.000 0.280 230 P C 0.308 177.498 177.300 -0.185 0.000 1.244 230 P CA -0.329 62.610 63.100 -0.268 0.000 0.784 230 P CB 1.513 32.794 31.700 -0.698 0.000 0.913 231 E N 3.202 123.372 120.200 -0.050 0.000 2.152 231 E HA -0.202 4.150 4.350 0.003 0.000 0.192 231 E C 1.407 178.093 176.600 0.143 0.000 0.983 231 E CA 0.875 57.313 56.400 0.063 0.000 0.818 231 E CB -0.463 29.245 29.700 0.015 0.000 0.758 231 E HN 0.555 nan 8.360 nan 0.000 0.467 232 Y N -0.141 120.237 120.300 0.130 0.000 2.384 232 Y HA -0.115 4.436 4.550 0.002 0.000 0.289 232 Y C 1.714 177.681 175.900 0.112 0.000 1.152 232 Y CA 0.688 58.854 58.100 0.109 0.000 1.258 232 Y CB -0.598 37.907 38.460 0.075 0.000 0.979 232 Y HN -0.003 nan 8.280 nan 0.000 0.549 233 L N -1.105 120.024 121.223 -0.156 0.000 2.217 233 L HA -0.152 4.190 4.340 0.003 0.000 0.211 233 L C 1.954 178.783 176.870 -0.068 0.000 1.107 233 L CA 1.162 55.942 54.840 -0.099 0.000 0.783 233 L CB -0.599 41.303 42.059 -0.262 0.000 0.919 233 L HN 0.238 nan 8.230 nan 0.000 0.442 234 Y N 0.200 120.491 120.300 -0.016 0.000 2.220 234 Y HA -0.214 4.338 4.550 0.003 0.000 0.291 234 Y C 2.511 178.438 175.900 0.045 0.000 1.129 234 Y CA 1.091 59.194 58.100 0.005 0.000 1.161 234 Y CB -0.356 38.086 38.460 -0.030 0.000 0.997 234 Y HN 0.203 nan 8.280 nan 0.000 0.522 235 D N -0.069 120.468 120.400 0.228 0.000 2.123 235 D HA -0.203 4.439 4.640 0.003 0.000 0.196 235 D C 2.267 178.670 176.300 0.171 0.000 0.992 235 D CA 1.489 55.595 54.000 0.176 0.000 0.833 235 D CB -0.491 40.414 40.800 0.174 0.000 0.954 235 D HN 0.363 nan 8.370 nan 0.000 0.455 236 A N 1.365 124.296 122.820 0.185 0.000 1.877 236 A HA -0.070 4.252 4.320 0.003 0.000 0.216 236 A C 2.383 180.093 177.584 0.211 0.000 1.186 236 A CA 2.357 54.516 52.037 0.204 0.000 0.620 236 A CB -0.743 18.348 19.000 0.150 0.000 0.822 236 A HN 0.250 nan 8.150 nan 0.000 0.443 237 A N -0.031 122.854 122.820 0.109 0.000 1.902 237 A HA -0.099 4.223 4.320 0.003 0.000 0.217 237 A C 2.131 179.796 177.584 0.135 0.000 1.181 237 A CA 1.578 53.669 52.037 0.090 0.000 0.623 237 A CB -0.655 18.357 19.000 0.020 0.000 0.818 237 A HN 0.511 nan 8.150 nan 0.000 0.443 238 I N -1.089 119.557 120.570 0.127 0.000 2.179 238 I HA -0.297 3.875 4.170 0.003 0.000 0.242 238 I C 2.732 178.908 176.117 0.098 0.000 1.088 238 I CA 1.695 63.058 61.300 0.106 0.000 1.357 238 I CB -0.404 37.655 38.000 0.099 0.000 1.051 238 I HN 0.290 nan 8.210 nan 0.000 0.409 239 Q N 0.092 119.963 119.800 0.118 0.000 2.234 239 Q HA -0.213 4.128 4.340 0.003 0.000 0.206 239 Q C 1.456 177.428 176.000 -0.046 0.000 0.980 239 Q CA 1.550 57.383 55.803 0.050 0.000 0.869 239 Q CB -0.239 28.544 28.738 0.075 0.000 0.912 239 Q HN 0.562 nan 8.270 nan 0.000 0.436 240 H N -1.714 117.379 119.070 0.038 0.000 2.538 240 H HA 0.334 4.892 4.556 0.003 0.000 0.286 240 H C 0.761 176.108 175.328 0.032 0.000 1.035 240 H CA 0.517 56.585 56.048 0.033 0.000 1.169 240 H CB 0.218 30.000 29.762 0.033 0.000 1.417 240 H HN 0.317 nan 8.280 nan 0.000 0.567 241 G N 0.851 109.703 108.800 0.087 0.000 2.198 241 G HA2 -0.304 3.658 3.960 0.003 0.000 0.260 241 G HA3 -0.304 3.658 3.960 0.003 0.000 0.260 241 G C 0.481 175.426 174.900 0.076 0.000 1.025 241 G CA 0.319 45.459 45.100 0.067 0.000 0.769 241 G HN 0.509 nan 8.290 nan 0.000 0.507 242 V N -2.790 117.176 119.914 0.088 0.000 2.843 242 V HA 0.574 4.696 4.120 0.003 0.000 0.305 242 V C 1.289 177.423 176.094 0.067 0.000 1.065 242 V CA 0.303 62.648 62.300 0.075 0.000 1.116 242 V CB 1.238 33.103 31.823 0.071 0.000 0.968 242 V HN 0.087 nan 8.190 nan 0.000 0.487 243 K N 2.723 123.162 120.400 0.065 0.000 2.352 243 K HA 0.364 4.686 4.320 0.003 0.000 0.194 243 K C 0.608 177.246 176.600 0.064 0.000 1.038 243 K CA 0.989 57.313 56.287 0.062 0.000 1.023 243 K CB 0.798 33.336 32.500 0.063 0.000 0.840 243 K HN 1.033 nan 8.250 nan 0.000 0.519 244 G N 0.557 109.397 108.800 0.068 0.000 2.718 244 G HA2 0.635 4.597 3.960 0.003 0.000 0.295 244 G HA3 0.635 4.597 3.960 0.003 0.000 0.295 244 G C -1.431 173.510 174.900 0.069 0.000 1.421 244 G CA -0.609 44.532 45.100 0.068 0.000 0.902 244 G HN -0.015 nan 8.290 nan 0.000 0.501 245 I N 1.127 121.739 120.570 0.069 0.000 2.466 245 I HA 0.353 4.525 4.170 0.003 0.000 0.289 245 I C -0.483 175.687 176.117 0.089 0.000 1.026 245 I CA -1.045 60.298 61.300 0.073 0.000 1.078 245 I CB 2.382 40.431 38.000 0.082 0.000 1.249 245 I HN 0.135 nan 8.210 nan 0.000 0.429 246 V N 6.477 126.449 119.914 0.097 0.000 2.394 246 V HA 0.212 4.334 4.120 0.003 0.000 0.282 246 V C -0.856 175.336 176.094 0.164 0.000 1.031 246 V CA -0.588 61.781 62.300 0.115 0.000 0.881 246 V CB 1.452 33.342 31.823 0.113 0.000 0.982 246 V HN 0.471 nan 8.190 nan 0.000 0.451 247 Y N 4.740 125.055 120.300 0.025 0.000 2.385 247 Y HA 0.636 5.188 4.550 0.002 0.000 0.341 247 Y C 0.423 176.321 175.900 -0.004 0.000 0.965 247 Y CA -1.388 56.727 58.100 0.025 0.000 1.180 247 Y CB 1.102 39.594 38.460 0.055 0.000 1.139 247 Y HN 0.663 nan 8.280 nan 0.000 0.502 248 A N 6.002 128.619 122.820 -0.338 0.000 2.990 248 A HA 0.489 4.811 4.320 0.003 0.000 0.282 248 A C 0.835 177.875 177.584 -0.906 0.000 1.688 248 A CA 0.184 51.956 52.037 -0.441 0.000 1.391 248 A CB -1.217 17.641 19.000 -0.237 0.000 1.112 248 A HN 0.991 nan 8.150 nan 0.000 0.588 249 G N 0.995 109.137 108.800 -1.098 0.000 2.634 249 G HA2 0.435 4.396 3.960 0.003 0.000 0.255 249 G HA3 0.435 4.396 3.960 0.003 0.000 0.255 249 G C 0.229 174.829 174.900 -0.499 0.000 1.205 249 G CA -0.728 43.677 45.100 -1.158 0.000 0.884 249 G HN 0.624 nan 8.290 nan 0.000 0.549 250 M N 1.553 120.990 119.600 -0.271 0.000 2.217 250 M HA 0.327 4.809 4.480 0.003 0.000 0.352 250 M C 1.372 177.624 176.300 -0.079 0.000 1.376 250 M CA 1.121 56.345 55.300 -0.126 0.000 1.107 250 M CB 0.527 33.112 32.600 -0.025 0.000 1.723 250 M HN 1.066 nan 8.290 nan 0.000 0.461 251 G N 2.632 111.389 108.800 -0.072 0.000 2.634 251 G HA2 -0.302 3.660 3.960 0.003 0.000 0.309 251 G HA3 -0.302 3.660 3.960 0.003 0.000 0.309 251 G C 0.180 175.054 174.900 -0.043 0.000 1.265 251 G CA 0.079 45.153 45.100 -0.043 0.000 0.998 251 G HN 1.073 nan 8.290 nan 0.000 0.551 252 A N 0.793 123.604 122.820 -0.016 0.000 3.077 252 A HA 0.623 4.945 4.320 0.003 0.000 0.255 252 A C 1.985 179.580 177.584 0.018 0.000 1.728 252 A CA 1.405 53.440 52.037 -0.003 0.000 1.383 252 A CB -1.354 17.650 19.000 0.008 0.000 1.097 252 A HN 2.822 nan 8.150 nan 0.000 0.634 253 G N 0.704 109.507 108.800 0.005 0.000 2.179 253 G HA2 -0.259 3.703 3.960 0.003 0.000 0.257 253 G HA3 -0.259 3.703 3.960 0.003 0.000 0.257 253 G C 0.510 175.528 174.900 0.197 0.000 1.010 253 G CA 0.643 45.797 45.100 0.090 0.000 0.736 253 G HN 1.854 nan 8.290 nan 0.000 0.513 254 S N -1.329 114.444 115.700 0.122 0.000 2.560 254 S HA 0.574 5.046 4.470 0.003 0.000 0.284 254 S C 0.205 174.923 174.600 0.196 0.000 1.327 254 S CA 0.049 58.316 58.200 0.110 0.000 1.055 254 S CB 2.333 65.565 63.200 0.053 0.000 0.868 254 S HN 1.206 nan 8.310 nan 0.000 0.506 255 V N 2.654 122.614 119.914 0.077 0.000 2.604 255 V HA 0.601 4.722 4.120 0.003 0.000 0.305 255 V C 0.586 176.652 176.094 -0.046 0.000 1.043 255 V CA -0.722 61.570 62.300 -0.014 0.000 0.888 255 V CB 1.489 33.195 31.823 -0.194 0.000 0.995 255 V HN 1.161 nan 8.190 nan 0.000 0.429 256 S N 2.797 118.463 115.700 -0.057 0.000 2.634 256 S HA 0.285 4.757 4.470 0.003 0.000 0.261 256 S C 1.416 175.954 174.600 -0.103 0.000 1.271 256 S CA 0.066 58.227 58.200 -0.065 0.000 0.985 256 S CB 1.409 64.570 63.200 -0.065 0.000 0.968 256 S HN 1.340 nan 8.310 nan 0.000 0.568 257 V N -0.567 119.297 119.914 -0.083 0.000 2.490 257 V HA -0.109 4.013 4.120 0.003 0.000 0.250 257 V C 2.388 178.410 176.094 -0.121 0.000 1.061 257 V CA 1.563 63.808 62.300 -0.091 0.000 1.064 257 V CB -1.255 30.531 31.823 -0.061 0.000 0.670 257 V HN 0.833 nan 8.190 nan 0.000 0.461 258 R N 1.195 121.623 120.500 -0.120 0.000 2.093 258 R HA 0.125 4.467 4.340 0.003 0.000 0.224 258 R C 2.585 178.733 176.300 -0.253 0.000 1.101 258 R CA 1.287 57.304 56.100 -0.138 0.000 0.979 258 R CB -0.865 29.380 30.300 -0.092 0.000 0.877 258 R HN 0.598 nan 8.270 nan 0.000 0.441 259 G N 1.127 109.760 108.800 -0.278 0.000 2.408 259 G HA2 -0.188 3.774 3.960 0.003 0.000 0.217 259 G HA3 -0.188 3.774 3.960 0.003 0.000 0.217 259 G C 1.449 175.965 174.900 -0.640 0.000 1.150 259 G CA 0.404 45.203 45.100 -0.502 0.000 0.776 259 G HN 0.127 nan 8.290 nan 0.000 0.542 260 I N 1.210 121.546 120.570 -0.389 0.000 2.252 260 I HA -0.149 4.023 4.170 0.003 0.000 0.245 260 I C 3.262 179.195 176.117 -0.307 0.000 1.102 260 I CA 0.908 62.017 61.300 -0.318 0.000 1.385 260 I CB -0.183 37.699 38.000 -0.197 0.000 1.064 260 I HN 0.252 nan 8.210 nan 0.000 0.414 261 A N 0.884 123.540 122.820 -0.274 0.000 1.933 261 A HA -0.114 4.208 4.320 0.003 0.000 0.218 261 A C 2.413 179.834 177.584 -0.271 0.000 1.175 261 A CA 1.852 53.763 52.037 -0.210 0.000 0.628 261 A CB -1.297 17.615 19.000 -0.148 0.000 0.814 261 A HN 0.458 nan 8.150 nan 0.000 0.444 262 G N -0.727 107.783 108.800 -0.483 0.000 2.408 262 G HA2 -0.171 3.791 3.960 0.003 0.000 0.217 262 G HA3 -0.171 3.791 3.960 0.003 0.000 0.217 262 G C 1.637 176.216 174.900 -0.535 0.000 1.150 262 G CA 1.085 45.817 45.100 -0.614 0.000 0.776 262 G HN 0.466 nan 8.290 nan 0.000 0.542 263 M N -0.187 119.033 119.600 -0.634 0.000 2.175 263 M HA 0.024 4.506 4.480 0.003 0.000 0.264 263 M C 2.750 178.957 176.300 -0.155 0.000 1.063 263 M CA 1.079 56.200 55.300 -0.298 0.000 1.119 263 M CB -0.213 32.207 32.600 -0.301 0.000 1.377 263 M HN 0.106 nan 8.290 nan 0.000 0.415 264 R N 0.366 120.765 120.500 -0.168 0.000 2.092 264 R HA -0.148 4.194 4.340 0.003 0.000 0.231 264 R C 2.232 178.493 176.300 -0.065 0.000 1.119 264 R CA 1.375 57.414 56.100 -0.100 0.000 0.970 264 R CB -0.307 29.933 30.300 -0.100 0.000 0.864 264 R HN 0.310 nan 8.270 nan 0.000 0.440 265 K N 0.742 121.101 120.400 -0.068 0.000 2.097 265 K HA -0.081 4.241 4.320 0.003 0.000 0.205 265 K C 1.996 178.599 176.600 0.005 0.000 1.050 265 K CA 1.356 57.629 56.287 -0.023 0.000 0.938 265 K CB -0.062 32.433 32.500 -0.010 0.000 0.718 265 K HN 0.134 nan 8.250 nan 0.000 0.442 266 A N 1.279 124.107 122.820 0.015 0.000 1.898 266 A HA -0.088 4.234 4.320 0.003 0.000 0.216 266 A C 2.116 179.715 177.584 0.025 0.000 1.181 266 A CA 1.321 53.387 52.037 0.049 0.000 0.620 266 A CB -0.626 18.430 19.000 0.093 0.000 0.819 266 A HN 0.330 nan 8.150 nan 0.000 0.442 267 L N -0.843 120.381 121.223 0.002 0.000 2.083 267 L HA -0.195 4.147 4.340 0.003 0.000 0.209 267 L C 2.518 179.388 176.870 -0.001 0.000 1.083 267 L CA 1.586 56.424 54.840 -0.003 0.000 0.752 267 L CB -0.539 41.508 42.059 -0.020 0.000 0.899 267 L HN 0.442 nan 8.230 nan 0.000 0.433 268 E N -0.114 120.084 120.200 -0.004 0.000 2.204 268 E HA -0.160 4.191 4.350 0.003 0.000 0.195 268 E C 1.296 177.900 176.600 0.007 0.000 0.990 268 E CA 0.744 57.142 56.400 -0.002 0.000 0.821 268 E CB 0.187 29.883 29.700 -0.006 0.000 0.750 268 E HN 0.204 nan 8.360 nan 0.000 0.477 269 K N -0.483 119.926 120.400 0.015 0.000 2.446 269 K HA 0.139 4.461 4.320 0.003 0.000 0.203 269 K C 0.761 177.375 176.600 0.024 0.000 1.027 269 K CA 0.582 56.882 56.287 0.022 0.000 1.166 269 K CB 0.907 33.425 32.500 0.030 0.000 0.869 269 K HN 0.248 nan 8.250 nan 0.000 0.504 270 G N 0.865 109.678 108.800 0.021 0.000 2.159 270 G HA2 -0.249 3.713 3.960 0.003 0.000 0.256 270 G HA3 -0.249 3.713 3.960 0.003 0.000 0.256 270 G C 0.204 175.123 174.900 0.030 0.000 0.977 270 G CA 0.221 45.335 45.100 0.023 0.000 0.652 270 G HN 0.149 nan 8.290 nan 0.000 0.531 271 V N 0.698 120.633 119.914 0.035 0.000 2.607 271 V HA 0.500 4.622 4.120 0.003 0.000 0.289 271 V C 1.051 177.167 176.094 0.035 0.000 1.053 271 V CA -0.676 61.650 62.300 0.043 0.000 0.996 271 V CB 1.844 33.701 31.823 0.057 0.000 0.995 271 V HN 0.198 nan 8.190 nan 0.000 0.476 272 V N 5.465 125.402 119.914 0.039 0.000 2.461 272 V HA 0.258 4.380 4.120 0.003 0.000 0.275 272 V C 0.059 176.167 176.094 0.022 0.000 1.047 272 V CA -0.235 62.080 62.300 0.026 0.000 0.955 272 V CB 1.554 33.398 31.823 0.034 0.000 0.988 272 V HN 0.620 nan 8.190 nan 0.000 0.471 273 V N 6.787 126.703 119.914 0.004 0.000 2.398 273 V HA 0.487 4.609 4.120 0.003 0.000 0.286 273 V C -0.055 176.019 176.094 -0.033 0.000 1.026 273 V CA -0.508 61.797 62.300 0.008 0.000 0.868 273 V CB 1.487 33.313 31.823 0.005 0.000 0.982 273 V HN 0.861 nan 8.190 nan 0.000 0.443 274 M N 6.371 125.954 119.600 -0.028 0.000 2.125 274 M HA 0.512 4.994 4.480 0.003 0.000 0.321 274 M C -0.502 175.802 176.300 0.006 0.000 0.983 274 M CA -0.349 54.885 55.300 -0.109 0.000 0.934 274 M CB 1.223 33.692 32.600 -0.218 0.000 1.542 274 M HN 0.502 nan 8.290 nan 0.000 0.424 275 R N 3.038 123.548 120.500 0.016 0.000 2.196 275 R HA 0.486 4.828 4.340 0.003 0.000 0.340 275 R C -0.243 176.095 176.300 0.064 0.000 1.043 275 R CA -0.296 55.891 56.100 0.144 0.000 0.883 275 R CB 1.099 31.494 30.300 0.160 0.000 1.078 275 R HN 0.853 nan 8.270 nan 0.000 0.462 276 S N 1.223 116.948 115.700 0.042 0.000 2.694 276 S HA 0.492 4.964 4.470 0.003 0.000 0.286 276 S C -0.374 174.167 174.600 -0.098 0.000 1.080 276 S CA -0.395 57.801 58.200 -0.006 0.000 0.953 276 S CB 1.754 64.966 63.200 0.019 0.000 1.313 276 S HN 0.506 nan 8.310 nan 0.000 0.555 277 T N -0.465 114.022 114.554 -0.111 0.000 2.916 277 T HA 0.443 4.795 4.350 0.003 0.000 0.305 277 T C 0.400 174.992 174.700 -0.180 0.000 1.119 277 T CA -0.648 61.350 62.100 -0.170 0.000 1.008 277 T CB 1.267 70.078 68.868 -0.095 0.000 1.129 277 T HN 0.700 nan 8.240 nan 0.000 0.480 278 R N 1.418 121.761 120.500 -0.262 0.000 2.276 278 R HA 0.094 4.436 4.340 0.003 0.000 0.196 278 R C 1.725 177.972 176.300 -0.089 0.000 0.961 278 R CA 1.210 57.172 56.100 -0.230 0.000 1.024 278 R CB -0.831 29.153 30.300 -0.527 0.000 0.940 278 R HN 0.677 nan 8.270 nan 0.000 0.480 279 T N -2.475 112.027 114.554 -0.087 0.000 2.720 279 T HA -0.006 4.346 4.350 0.003 0.000 0.268 279 T C 1.758 176.442 174.700 -0.027 0.000 1.037 279 T CA 1.570 63.642 62.100 -0.046 0.000 1.144 279 T CB -0.294 68.546 68.868 -0.046 0.000 0.864 279 T HN 0.531 nan 8.240 nan 0.000 0.444 280 G N 1.024 109.808 108.800 -0.027 0.000 2.316 280 G HA2 -0.127 3.835 3.960 0.003 0.000 0.203 280 G HA3 -0.127 3.835 3.960 0.003 0.000 0.203 280 G C -0.055 174.826 174.900 -0.032 0.000 0.999 280 G CA -0.025 45.063 45.100 -0.019 0.000 0.649 280 G HN 0.746 nan 8.290 nan 0.000 0.489 281 N N -0.147 118.529 118.700 -0.039 0.000 2.708 281 N HA 0.574 5.316 4.740 0.003 0.000 0.257 281 N C 0.126 175.608 175.510 -0.046 0.000 1.373 281 N CA 0.499 53.518 53.050 -0.052 0.000 0.843 281 N CB 1.921 40.372 38.487 -0.060 0.000 1.503 281 N HN 1.560 nan 8.380 nan 0.000 0.504 282 G N 0.140 108.908 108.800 -0.053 0.000 2.655 282 G HA2 -0.120 3.842 3.960 0.003 0.000 0.680 282 G HA3 -0.120 3.842 3.960 0.003 0.000 0.680 282 G C -1.296 173.597 174.900 -0.012 0.000 1.302 282 G CA -0.881 44.197 45.100 -0.037 0.000 0.872 282 G HN 0.400 nan 8.290 nan 0.000 0.540 283 I N 0.401 120.972 120.570 0.002 0.000 2.331 283 I HA 0.403 4.575 4.170 0.003 0.000 0.292 283 I C 0.749 176.887 176.117 0.035 0.000 0.998 283 I CA -0.661 60.659 61.300 0.032 0.000 1.267 283 I CB 1.135 39.156 38.000 0.036 0.000 1.386 283 I HN 0.354 nan 8.210 nan 0.000 0.476 284 V N 9.247 129.194 119.914 0.054 0.000 2.318 284 V HA 0.254 4.376 4.120 0.003 0.000 0.271 284 V C -1.818 174.320 176.094 0.075 0.000 1.030 284 V CA -1.355 60.974 62.300 0.048 0.000 0.844 284 V CB 1.168 33.016 31.823 0.042 0.000 1.015 284 V HN 0.616 nan 8.190 nan 0.000 0.460 285 P HA 0.355 nan 4.420 nan 0.000 0.276 285 P C -2.788 174.556 177.300 0.073 0.000 1.244 285 P CA -1.922 61.221 63.100 0.072 0.000 0.801 285 P CB 0.425 32.150 31.700 0.042 0.000 1.006 286 P HA 0.183 nan 4.420 nan 0.000 0.269 286 P C -0.565 176.760 177.300 0.041 0.000 1.209 286 P CA 0.721 63.866 63.100 0.075 0.000 0.776 286 P CB 0.235 31.984 31.700 0.082 0.000 0.876 287 D N 1.460 121.878 120.400 0.030 0.000 2.478 287 D HA 0.048 4.689 4.640 0.003 0.000 0.240 287 D C 0.313 176.618 176.300 0.008 0.000 1.364 287 D CA -0.265 53.745 54.000 0.016 0.000 0.987 287 D CB 0.861 41.669 40.800 0.014 0.000 1.328 287 D HN 0.239 nan 8.370 nan 0.000 0.584 288 E N 1.337 121.540 120.200 0.006 0.000 2.409 288 E HA -0.098 4.254 4.350 0.003 0.000 0.198 288 E C 0.471 177.067 176.600 -0.007 0.000 1.024 288 E CA 0.736 57.137 56.400 0.001 0.000 0.861 288 E CB 0.500 30.201 29.700 0.001 0.000 0.788 288 E HN 0.544 nan 8.360 nan 0.000 0.521 289 E N 0.102 120.297 120.200 -0.008 0.000 2.474 289 E HA 0.136 4.488 4.350 0.003 0.000 0.195 289 E C -0.016 176.570 176.600 -0.022 0.000 1.039 289 E CA 0.011 56.402 56.400 -0.014 0.000 0.881 289 E CB 0.534 30.227 29.700 -0.012 0.000 0.970 289 E HN 0.117 nan 8.360 nan 0.000 0.486 290 L N 2.003 123.213 121.223 -0.021 0.000 2.354 290 L HA 0.447 4.789 4.340 0.003 0.000 0.269 290 L C -2.237 174.610 176.870 -0.039 0.000 1.005 290 L CA -2.345 52.476 54.840 -0.033 0.000 0.819 290 L CB 1.784 43.829 42.059 -0.023 0.000 1.311 290 L HN -0.125 nan 8.230 nan 0.000 0.423 291 P HA 0.323 nan 4.420 nan 0.000 0.274 291 P C 0.014 177.280 177.300 -0.055 0.000 1.246 291 P CA 0.228 63.292 63.100 -0.060 0.000 0.795 291 P CB 1.074 32.724 31.700 -0.084 0.000 1.006 292 G N -0.434 108.338 108.800 -0.047 0.000 2.828 292 G HA2 -0.143 3.819 3.960 0.003 0.000 0.463 292 G HA3 -0.143 3.819 3.960 0.003 0.000 0.463 292 G C -0.830 174.041 174.900 -0.048 0.000 1.394 292 G CA -0.511 44.562 45.100 -0.046 0.000 0.862 292 G HN 0.564 nan 8.290 nan 0.000 0.540 293 L N -0.737 120.439 121.223 -0.077 0.000 2.416 293 L HA 0.812 5.154 4.340 0.003 0.000 0.263 293 L C 1.067 177.867 176.870 -0.117 0.000 1.065 293 L CA -1.007 53.767 54.840 -0.109 0.000 0.798 293 L CB 1.429 43.374 42.059 -0.189 0.000 1.267 293 L HN 1.003 nan 8.230 nan 0.000 0.467 294 V N -2.556 117.284 119.914 -0.124 0.000 2.715 294 V HA 0.417 4.539 4.120 0.003 0.000 0.310 294 V C 0.539 176.546 176.094 -0.145 0.000 1.054 294 V CA -0.282 61.972 62.300 -0.076 0.000 0.928 294 V CB 1.613 33.450 31.823 0.023 0.000 1.007 294 V HN 0.854 nan 8.190 nan 0.000 0.437 295 S N 0.594 116.265 115.700 -0.047 0.000 2.634 295 S HA 0.091 4.563 4.470 0.003 0.000 0.221 295 S C 0.689 175.433 174.600 0.240 0.000 0.952 295 S CA 0.442 58.702 58.200 0.100 0.000 0.930 295 S CB -0.954 62.332 63.200 0.144 0.000 0.780 295 S HN 1.248 nan 8.310 nan 0.000 0.498 296 D N 1.808 122.311 120.400 0.172 0.000 3.528 296 D HA -0.253 4.388 4.640 0.003 0.000 0.163 296 D C 0.663 177.055 176.300 0.153 0.000 1.069 296 D CA 2.312 56.448 54.000 0.226 0.000 1.082 296 D CB -1.412 39.566 40.800 0.296 0.000 0.538 296 D HN 0.638 nan 8.370 nan 0.000 0.579 297 S N -0.039 115.743 115.700 0.136 0.000 2.597 297 S HA 0.349 4.821 4.470 0.003 0.000 0.224 297 S C 0.635 175.255 174.600 0.033 0.000 0.955 297 S CA -0.395 57.842 58.200 0.062 0.000 0.933 297 S CB 0.071 63.286 63.200 0.025 0.000 0.788 297 S HN 0.313 nan 8.310 nan 0.000 0.488 298 L N 4.320 125.592 121.223 0.081 0.000 2.360 298 L HA 0.333 4.675 4.340 0.003 0.000 0.276 298 L C 0.613 177.522 176.870 0.065 0.000 1.121 298 L CA -0.246 54.613 54.840 0.032 0.000 0.845 298 L CB 0.117 42.260 42.059 0.139 0.000 1.143 298 L HN 0.386 nan 8.230 nan 0.000 0.452 299 N N 4.379 123.095 118.700 0.027 0.000 2.347 299 N HA 0.229 4.971 4.740 0.003 0.000 0.253 299 N C -2.141 173.446 175.510 0.128 0.000 1.274 299 N CA -1.746 51.348 53.050 0.073 0.000 0.941 299 N CB -0.166 38.368 38.487 0.078 0.000 1.200 299 N HN 0.175 nan 8.380 nan 0.000 0.514 300 P HA -0.154 nan 4.420 nan 0.000 0.215 300 P C 1.056 178.429 177.300 0.121 0.000 1.157 300 P CA 2.727 65.886 63.100 0.100 0.000 0.874 300 P CB -0.158 31.583 31.700 0.069 0.000 0.790 301 A N -0.970 121.913 122.820 0.105 0.000 1.877 301 A HA -0.247 4.075 4.320 0.003 0.000 0.216 301 A C 1.992 179.600 177.584 0.040 0.000 1.186 301 A CA 1.902 53.968 52.037 0.050 0.000 0.620 301 A CB -1.856 17.136 19.000 -0.013 0.000 0.822 301 A HN 0.230 nan 8.150 nan 0.000 0.443 302 H N -0.434 118.651 119.070 0.025 0.000 2.357 302 H HA 0.119 4.677 4.556 0.003 0.000 0.301 302 H C 2.446 177.858 175.328 0.140 0.000 1.082 302 H CA 1.526 57.569 56.048 -0.009 0.000 1.342 302 H CB -0.219 29.341 29.762 -0.336 0.000 1.389 302 H HN 0.507 nan 8.280 nan 0.000 0.511 303 A N 0.956 123.955 122.820 0.298 0.000 1.940 303 A HA -0.244 4.078 4.320 0.003 0.000 0.219 303 A C 2.281 180.088 177.584 0.373 0.000 1.176 303 A CA 1.876 54.175 52.037 0.436 0.000 0.631 303 A CB -0.571 18.677 19.000 0.413 0.000 0.814 303 A HN 0.416 nan 8.150 nan 0.000 0.446 304 R N -0.445 120.196 120.500 0.234 0.000 2.075 304 R HA -0.100 4.242 4.340 0.003 0.000 0.232 304 R C 1.797 178.186 176.300 0.147 0.000 1.126 304 R CA 1.642 57.848 56.100 0.177 0.000 0.963 304 R CB -0.296 30.078 30.300 0.124 0.000 0.858 304 R HN 0.414 nan 8.270 nan 0.000 0.435 305 I N 1.236 121.890 120.570 0.140 0.000 2.179 305 I HA -0.247 3.925 4.170 0.003 0.000 0.242 305 I C 2.343 178.391 176.117 -0.116 0.000 1.088 305 I CA 0.947 62.291 61.300 0.074 0.000 1.357 305 I CB -1.126 36.956 38.000 0.136 0.000 1.051 305 I HN 0.310 nan 8.210 nan 0.000 0.409 306 L N 0.545 121.707 121.223 -0.100 0.000 2.093 306 L HA -0.146 4.196 4.340 0.003 0.000 0.208 306 L C 2.258 179.008 176.870 -0.199 0.000 1.085 306 L CA 1.478 56.072 54.840 -0.410 0.000 0.755 306 L CB -0.742 40.977 42.059 -0.566 0.000 0.904 306 L HN 0.133 nan 8.230 nan 0.000 0.435 307 L N -0.991 120.341 121.223 0.182 0.000 2.056 307 L HA -0.161 4.181 4.340 0.003 0.000 0.207 307 L C 2.374 179.314 176.870 0.117 0.000 1.078 307 L CA 1.821 56.838 54.840 0.295 0.000 0.749 307 L CB -0.463 41.788 42.059 0.320 0.000 0.901 307 L HN 0.304 nan 8.230 nan 0.000 0.433 308 M N -1.376 118.257 119.600 0.055 0.000 2.086 308 M HA -0.249 4.233 4.480 0.003 0.000 0.261 308 M C 2.223 178.508 176.300 -0.024 0.000 1.067 308 M CA 1.909 57.233 55.300 0.040 0.000 1.116 308 M CB -0.361 32.279 32.600 0.066 0.000 1.348 308 M HN 0.306 nan 8.290 nan 0.000 0.407 309 L N -0.577 120.527 121.223 -0.199 0.000 2.046 309 L HA -0.175 4.167 4.340 0.003 0.000 0.208 309 L C 2.749 179.548 176.870 -0.118 0.000 1.077 309 L CA 1.134 55.774 54.840 -0.334 0.000 0.747 309 L CB -0.817 40.703 42.059 -0.898 0.000 0.896 309 L HN 0.302 nan 8.230 nan 0.000 0.432 310 A N 0.104 122.882 122.820 -0.070 0.000 1.902 310 A HA -0.177 4.145 4.320 0.003 0.000 0.217 310 A C 2.190 179.940 177.584 0.276 0.000 1.181 310 A CA 1.400 53.622 52.037 0.308 0.000 0.623 310 A CB -0.737 18.539 19.000 0.460 0.000 0.818 310 A HN 0.385 nan 8.150 nan 0.000 0.443 311 L N 0.265 121.590 121.223 0.169 0.000 2.353 311 L HA -0.127 4.215 4.340 0.003 0.000 0.220 311 L C 2.709 179.647 176.870 0.113 0.000 1.133 311 L CA 1.495 56.416 54.840 0.135 0.000 0.798 311 L CB -0.626 41.497 42.059 0.106 0.000 0.922 311 L HN 0.685 nan 8.230 nan 0.000 0.445 312 T N -3.660 110.958 114.554 0.107 0.000 3.055 312 T HA -0.049 4.303 4.350 0.003 0.000 0.265 312 T C 1.851 176.608 174.700 0.095 0.000 1.111 312 T CA 0.404 62.557 62.100 0.088 0.000 1.118 312 T CB 0.032 68.944 68.868 0.073 0.000 0.909 312 T HN 0.348 nan 8.240 nan 0.000 0.501 313 R N -0.146 120.434 120.500 0.134 0.000 2.221 313 R HA 0.352 4.693 4.340 0.003 0.000 0.195 313 R C 0.830 177.204 176.300 0.123 0.000 0.956 313 R CA 0.532 56.705 56.100 0.122 0.000 1.064 313 R CB 0.443 30.827 30.300 0.140 0.000 1.049 313 R HN 0.382 nan 8.270 nan 0.000 0.534 314 T N -1.969 112.676 114.554 0.151 0.000 2.749 314 T HA 0.245 4.597 4.350 0.003 0.000 0.310 314 T C -0.733 174.028 174.700 0.101 0.000 1.496 314 T CA -0.537 61.627 62.100 0.107 0.000 1.006 314 T CB 1.942 70.862 68.868 0.087 0.000 1.457 314 T HN -0.106 nan 8.240 nan 0.000 0.497 315 S N 0.882 116.620 115.700 0.064 0.000 2.780 315 S HA 0.243 4.715 4.470 0.003 0.000 0.248 315 S C -0.345 174.275 174.600 0.033 0.000 1.036 315 S CA -0.377 57.856 58.200 0.055 0.000 1.061 315 S CB 0.268 63.495 63.200 0.044 0.000 1.037 315 S HN 0.705 nan 8.310 nan 0.000 0.584 316 D N 3.019 123.431 120.400 0.020 0.000 2.346 316 D HA 0.176 4.818 4.640 0.003 0.000 0.260 316 D C -1.763 174.527 176.300 -0.017 0.000 1.252 316 D CA -1.923 52.074 54.000 -0.005 0.000 0.895 316 D CB 1.336 42.123 40.800 -0.022 0.000 1.097 316 D HN 0.016 nan 8.370 nan 0.000 0.489 317 P HA -0.178 nan 4.420 nan 0.000 0.215 317 P C 1.100 178.385 177.300 -0.026 0.000 1.157 317 P CA 1.557 64.648 63.100 -0.015 0.000 0.874 317 P CB 0.311 32.004 31.700 -0.013 0.000 0.790 318 K N -0.700 119.684 120.400 -0.027 0.000 2.032 318 K HA -0.101 4.221 4.320 0.003 0.000 0.209 318 K C 1.975 178.536 176.600 -0.065 0.000 1.048 318 K CA 1.366 57.638 56.287 -0.025 0.000 0.927 318 K CB -0.898 31.591 32.500 -0.019 0.000 0.712 318 K HN 0.000 nan 8.250 nan 0.000 0.441 319 V N 1.698 121.535 119.914 -0.128 0.000 2.307 319 V HA -0.239 3.883 4.120 0.003 0.000 0.245 319 V C 2.183 177.985 176.094 -0.486 0.000 1.045 319 V CA 1.627 63.743 62.300 -0.307 0.000 1.024 319 V CB -0.381 31.250 31.823 -0.320 0.000 0.651 319 V HN 0.278 nan 8.190 nan 0.000 0.449 320 I N -0.140 120.288 120.570 -0.237 0.000 2.208 320 I HA -0.308 3.864 4.170 0.003 0.000 0.245 320 I C 2.673 178.899 176.117 0.182 0.000 1.097 320 I CA 1.782 63.099 61.300 0.029 0.000 1.363 320 I CB -0.385 37.700 38.000 0.141 0.000 1.051 320 I HN 0.351 nan 8.210 nan 0.000 0.413 321 Q N 1.274 121.103 119.800 0.050 0.000 2.096 321 Q HA -0.283 4.059 4.340 0.003 0.000 0.204 321 Q C 1.941 178.005 176.000 0.108 0.000 0.982 321 Q CA 1.971 57.796 55.803 0.037 0.000 0.850 321 Q CB -0.190 28.555 28.738 0.012 0.000 0.901 321 Q HN 0.380 nan 8.270 nan 0.000 0.422 322 E N -1.220 119.051 120.200 0.119 0.000 2.150 322 E HA -0.165 4.187 4.350 0.003 0.000 0.193 322 E C 1.380 178.190 176.600 0.350 0.000 0.985 322 E CA 1.090 57.615 56.400 0.209 0.000 0.814 322 E CB -0.364 29.398 29.700 0.103 0.000 0.752 322 E HN 0.478 nan 8.360 nan 0.000 0.466 323 Y N -0.531 119.961 120.300 0.320 0.000 2.145 323 Y HA -0.135 4.417 4.550 0.003 0.000 0.286 323 Y C 1.957 178.058 175.900 0.336 0.000 1.145 323 Y CA 0.972 59.321 58.100 0.415 0.000 1.148 323 Y CB -0.951 37.717 38.460 0.347 0.000 0.981 323 Y HN 0.117 nan 8.280 nan 0.000 0.507 324 F N -0.996 119.133 119.950 0.299 0.000 2.408 324 F HA -0.178 4.351 4.527 0.004 0.000 0.300 324 F C 2.123 177.976 175.800 0.090 0.000 1.090 324 F CA 1.262 59.342 58.000 0.134 0.000 1.427 324 F CB -0.282 38.698 39.000 -0.033 0.000 1.070 324 F HN 0.206 nan 8.300 nan 0.000 0.549 325 H N -1.794 117.484 119.070 0.348 0.000 2.575 325 H HA 0.150 4.707 4.556 0.003 0.000 0.267 325 H C 2.022 177.454 175.328 0.174 0.000 0.966 325 H CA 1.472 57.655 56.048 0.226 0.000 1.165 325 H CB -0.132 29.733 29.762 0.172 0.000 1.433 325 H HN 0.277 nan 8.280 nan 0.000 0.544 326 T N -3.529 111.205 114.554 0.300 0.000 2.958 326 T HA 0.137 4.489 4.350 0.003 0.000 0.256 326 T C 0.475 175.158 174.700 -0.027 0.000 0.983 326 T CA -0.171 61.998 62.100 0.115 0.000 0.924 326 T CB 0.210 69.106 68.868 0.046 0.000 1.136 326 T HN -0.069 nan 8.240 nan 0.000 0.506 327 Y N 0.000 120.398 120.300 0.163 0.000 2.660 327 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 327 Y CA 0.000 58.191 58.100 0.152 0.000 1.940 327 Y CB 0.000 38.526 38.460 0.111 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758