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 1zhz_1_A DATA FIRST_RESID -1 DATA SEQUENCE MDPSQYASSS SWTSFLKSIA SFNGDLSSLS APPFILSPIS LTEFSQYWAE DATA SEQUENCE HPELFLEPSF INDDNYKEHC LIDPEVESPE LARMLAVTKW FISTLKSQYC DATA SEQUENCE SRNESLGSEK KPLNPFLGEL FVGKWENKEH PEFGETVLLS EQVSHHPPVT DATA SEQUENCE AFSIFNDKNK VKLQGYNQIK ASFTKSLMLT VKQFGHTMLD IKDESYLVTP DATA SEQUENCE PPLHIEGILV ASPFVELEGK SYIQSSTGLL CVIEFSGRGY FSGKKNSFKA DATA SEQUENCE RIYKDSKDSK DKEKALYTIS GQWSGSSKII KANKKEESRL FYDAARIPAE DATA SEQUENCE HLNVKPLEEQ HPLESRKAWY DVAGAIKLGD FNLIAKTKTE LEETQRELRK DATA SEQUENCE EEEAKGISWQ RRWFKDFDYS VTPEEGALVP EKDDTFLKLA SALNLSTKNA DATA SEQUENCE PSGTLVGDKE DRKEDLSSIH WRFQRELWDE EKEIVL 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 0.000 176.290 176.300 -0.016 0.000 1.140 -1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 -1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 0 D N 1.123 121.448 120.400 -0.124 0.000 2.341 0 D HA 0.418 5.057 4.640 -0.002 0.000 0.245 0 D C -1.935 173.997 176.300 -0.613 0.000 1.106 0 D CA -1.070 52.775 54.000 -0.259 0.000 0.905 0 D CB 1.533 42.216 40.800 -0.194 0.000 1.202 0 D HN 0.327 nan 8.370 nan 0.000 0.426 1 P HA -0.181 nan 4.420 nan 0.000 0.217 1 P C 1.068 177.795 177.300 -0.955 0.000 1.148 1 P CA 1.253 63.376 63.100 -1.628 0.000 0.828 1 P CB -0.007 31.155 31.700 -0.897 0.000 0.783 2 S N -0.251 115.143 115.700 -0.511 0.000 2.469 2 S HA -0.213 4.256 4.470 -0.002 0.000 0.238 2 S C 1.631 176.090 174.600 -0.235 0.000 0.998 2 S CA 0.926 58.946 58.200 -0.300 0.000 0.957 2 S CB -1.124 61.958 63.200 -0.196 0.000 0.764 2 S HN 0.399 nan 8.310 nan 0.000 0.514 3 Q N -1.023 118.620 119.800 -0.262 0.000 2.247 3 Q HA 0.242 4.581 4.340 -0.002 0.000 0.211 3 Q C 1.128 177.092 176.000 -0.061 0.000 0.861 3 Q CA -0.312 55.419 55.803 -0.120 0.000 0.949 3 Q CB -0.486 28.210 28.738 -0.069 0.000 1.115 3 Q HN 0.665 nan 8.270 nan 0.000 0.507 4 Y N 1.753 121.831 120.300 -0.371 0.000 2.070 4 Y HA -0.278 4.271 4.550 -0.002 0.000 0.280 4 Y C 2.777 178.522 175.900 -0.258 0.000 1.148 4 Y CA 0.715 58.476 58.100 -0.565 0.000 1.125 4 Y CB -0.080 37.875 38.460 -0.841 0.000 0.975 4 Y HN 0.336 nan 8.280 nan 0.000 0.492 5 A N 0.178 122.944 122.820 -0.090 0.000 1.917 5 A HA -0.259 4.060 4.320 -0.002 0.000 0.219 5 A C 2.216 179.927 177.584 0.211 0.000 1.182 5 A CA 2.330 54.360 52.037 -0.012 0.000 0.633 5 A CB -0.958 18.040 19.000 -0.004 0.000 0.819 5 A HN 0.518 nan 8.150 nan 0.000 0.448 6 S N -0.190 115.596 115.700 0.142 0.000 2.575 6 S HA 0.167 4.636 4.470 -0.002 0.000 0.215 6 S C 0.899 175.607 174.600 0.180 0.000 0.966 6 S CA 0.395 58.688 58.200 0.154 0.000 0.911 6 S CB -0.781 62.472 63.200 0.088 0.000 0.780 6 S HN 0.809 nan 8.310 nan 0.000 0.514 7 S N 1.367 117.204 115.700 0.228 0.000 2.573 7 S HA 0.274 4.743 4.470 -0.002 0.000 0.277 7 S C 1.082 175.844 174.600 0.269 0.000 1.346 7 S CA -0.193 58.155 58.200 0.246 0.000 1.034 7 S CB 0.858 64.247 63.200 0.315 0.000 0.879 7 S HN 0.222 nan 8.310 nan 0.000 0.528 8 S N 2.152 117.976 115.700 0.207 0.000 2.382 8 S HA -0.105 4.364 4.470 -0.002 0.000 0.228 8 S C 2.182 176.907 174.600 0.209 0.000 1.027 8 S CA 1.439 59.739 58.200 0.167 0.000 0.991 8 S CB -0.693 62.573 63.200 0.110 0.000 0.823 8 S HN 0.765 nan 8.310 nan 0.000 0.469 9 S N 0.227 116.097 115.700 0.284 0.000 2.359 9 S HA -0.104 4.365 4.470 -0.002 0.000 0.224 9 S C 1.350 176.155 174.600 0.341 0.000 1.035 9 S CA 0.879 59.262 58.200 0.305 0.000 1.018 9 S CB -0.352 63.085 63.200 0.395 0.000 0.876 9 S HN 0.696 nan 8.310 nan 0.000 0.448 10 W N 2.018 123.475 121.300 0.261 0.000 2.388 10 W HA -0.133 4.526 4.660 -0.002 0.000 0.294 10 W C 2.015 178.678 176.519 0.240 0.000 1.212 10 W CA 1.321 58.837 57.345 0.286 0.000 1.271 10 W CB -0.478 29.190 29.460 0.347 0.000 1.126 10 W HN 0.285 nan 8.180 nan 0.000 0.535 11 T N 0.251 114.960 114.554 0.259 0.000 2.746 11 T HA -0.191 4.158 4.350 -0.002 0.000 0.267 11 T C 1.886 176.585 174.700 -0.002 0.000 1.039 11 T CA 1.982 64.143 62.100 0.102 0.000 1.142 11 T CB -0.498 68.441 68.868 0.119 0.000 0.866 11 T HN 0.014 nan 8.240 nan 0.000 0.444 12 S N 0.923 116.647 115.700 0.040 0.000 2.399 12 S HA -0.020 4.449 4.470 -0.002 0.000 0.231 12 S C 1.604 176.171 174.600 -0.056 0.000 1.022 12 S CA 0.693 58.894 58.200 0.001 0.000 0.983 12 S CB -0.426 62.801 63.200 0.046 0.000 0.803 12 S HN 0.514 nan 8.310 nan 0.000 0.480 13 F N 2.628 122.427 119.950 -0.253 0.000 2.113 13 F HA -0.013 4.513 4.527 -0.002 0.000 0.297 13 F C 1.746 177.257 175.800 -0.483 0.000 1.103 13 F CA 1.172 58.925 58.000 -0.412 0.000 1.248 13 F CB -0.593 38.005 39.000 -0.669 0.000 0.999 13 F HN 0.075 nan 8.300 nan 0.000 0.475 14 L N 0.214 121.031 121.223 -0.676 0.000 2.079 14 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 14 L C 2.414 178.989 176.870 -0.492 0.000 1.081 14 L CA 1.614 56.052 54.840 -0.670 0.000 0.752 14 L CB -0.767 41.065 42.059 -0.379 0.000 0.896 14 L HN 0.138 nan 8.230 nan 0.000 0.433 15 K N -0.112 120.093 120.400 -0.325 0.000 2.155 15 K HA -0.109 4.210 4.320 -0.002 0.000 0.203 15 K C 2.336 178.783 176.600 -0.255 0.000 1.052 15 K CA 1.513 57.663 56.287 -0.228 0.000 0.948 15 K CB -0.115 32.306 32.500 -0.131 0.000 0.728 15 K HN 0.368 nan 8.250 nan 0.000 0.448 16 S N 1.014 116.527 115.700 -0.312 0.000 2.447 16 S HA -0.070 4.398 4.470 -0.002 0.000 0.233 16 S C 1.946 176.337 174.600 -0.347 0.000 1.006 16 S CA 0.552 58.596 58.200 -0.260 0.000 0.957 16 S CB -0.259 62.816 63.200 -0.209 0.000 0.773 16 S HN 0.060 nan 8.310 nan 0.000 0.507 17 I N 2.936 123.141 120.570 -0.609 0.000 2.179 17 I HA -0.081 4.088 4.170 -0.002 0.000 0.242 17 I C 3.113 178.982 176.117 -0.413 0.000 1.088 17 I CA 1.111 61.941 61.300 -0.782 0.000 1.357 17 I CB -2.085 35.228 38.000 -1.146 0.000 1.051 17 I HN 0.417 nan 8.210 nan 0.000 0.409 18 A N 1.116 123.752 122.820 -0.307 0.000 1.971 18 A HA -0.232 4.087 4.320 -0.002 0.000 0.222 18 A C 2.115 179.650 177.584 -0.083 0.000 1.182 18 A CA 2.498 54.438 52.037 -0.162 0.000 0.649 18 A CB -0.848 18.073 19.000 -0.133 0.000 0.818 18 A HN 0.586 nan 8.150 nan 0.000 0.458 19 S N -1.874 113.780 115.700 -0.077 0.000 2.561 19 S HA 0.373 4.842 4.470 -0.002 0.000 0.245 19 S C 0.043 174.657 174.600 0.023 0.000 1.001 19 S CA -0.669 57.514 58.200 -0.027 0.000 1.002 19 S CB -0.595 62.582 63.200 -0.039 0.000 0.805 19 S HN 0.348 nan 8.310 nan 0.000 0.458 20 F N 4.940 124.809 119.950 -0.135 0.000 2.593 20 F HA 0.114 4.640 4.527 -0.002 0.000 0.393 20 F C 0.970 176.764 175.800 -0.010 0.000 1.037 20 F CA -0.712 57.240 58.000 -0.080 0.000 1.195 20 F CB 0.142 39.113 39.000 -0.047 0.000 1.034 20 F HN 0.390 nan 8.300 nan 0.000 0.552 21 N N 3.148 121.563 118.700 -0.475 0.000 2.398 21 N HA 0.234 4.973 4.740 -0.002 0.000 0.188 21 N C 1.192 176.293 175.510 -0.682 0.000 1.122 21 N CA 0.536 53.322 53.050 -0.441 0.000 0.866 21 N CB 0.433 38.781 38.487 -0.231 0.000 0.970 21 N HN 0.869 nan 8.380 nan 0.000 0.462 22 G N -0.496 107.361 108.800 -1.571 0.000 2.259 22 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.217 22 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.217 22 G C -0.622 173.901 174.900 -0.628 0.000 1.001 22 G CA 0.053 44.525 45.100 -1.046 0.000 0.627 22 G HN 0.602 nan 8.290 nan 0.000 0.501 23 D N 0.850 120.949 120.400 -0.500 0.000 2.392 23 D HA 0.587 5.226 4.640 -0.002 0.000 0.228 23 D C 1.847 178.351 176.300 0.340 0.000 1.074 23 D CA -0.647 53.342 54.000 -0.019 0.000 0.838 23 D CB 0.597 41.383 40.800 -0.025 0.000 1.067 23 D HN 0.105 nan 8.370 nan 0.000 0.511 24 L N 2.473 123.975 121.223 0.465 0.000 2.129 24 L HA -0.145 4.194 4.340 -0.002 0.000 0.212 24 L C 2.101 179.127 176.870 0.260 0.000 1.087 24 L CA 0.931 56.022 54.840 0.419 0.000 0.757 24 L CB -0.441 41.741 42.059 0.206 0.000 0.896 24 L HN 0.404 nan 8.230 nan 0.000 0.434 25 S N -0.610 115.191 115.700 0.168 0.000 2.595 25 S HA -0.082 4.387 4.470 -0.002 0.000 0.235 25 S C 1.865 176.540 174.600 0.126 0.000 0.974 25 S CA 0.929 59.200 58.200 0.118 0.000 0.942 25 S CB -0.203 63.052 63.200 0.091 0.000 0.766 25 S HN 0.602 nan 8.310 nan 0.000 0.536 26 S N 0.006 115.806 115.700 0.165 0.000 2.511 26 S HA 0.351 4.820 4.470 -0.002 0.000 0.214 26 S C 0.434 175.118 174.600 0.139 0.000 0.997 26 S CA -0.516 57.762 58.200 0.130 0.000 0.908 26 S CB -0.320 62.940 63.200 0.100 0.000 0.803 26 S HN 0.414 nan 8.310 nan 0.000 0.504 27 L N 3.348 124.684 121.223 0.188 0.000 2.426 27 L HA 0.258 4.597 4.340 -0.002 0.000 0.271 27 L C 0.708 177.683 176.870 0.176 0.000 1.169 27 L CA -0.418 54.518 54.840 0.161 0.000 0.836 27 L CB 0.689 42.882 42.059 0.223 0.000 1.112 27 L HN 0.338 nan 8.230 nan 0.000 0.465 28 S N 1.629 117.435 115.700 0.176 0.000 4.183 28 S HA 0.401 4.870 4.470 -0.002 0.000 0.195 28 S C 0.325 175.018 174.600 0.156 0.000 1.421 28 S CA -0.870 57.416 58.200 0.144 0.000 0.920 28 S CB 0.043 63.303 63.200 0.101 0.000 1.525 28 S HN 0.621 nan 8.310 nan 0.000 0.447 29 A N 4.226 127.049 122.820 0.005 0.000 2.451 29 A HA 0.501 4.820 4.320 -0.002 0.000 0.266 29 A C -1.551 175.792 177.584 -0.403 0.000 1.119 29 A CA -1.377 50.406 52.037 -0.424 0.000 0.786 29 A CB -0.189 18.595 19.000 -0.361 0.000 1.061 29 A HN 0.626 nan 8.150 nan 0.000 0.503 30 P HA 0.173 nan 4.420 nan 0.000 0.272 30 P C -2.246 174.614 177.300 -0.734 0.000 1.230 30 P CA -1.394 61.349 63.100 -0.595 0.000 0.788 30 P CB 0.313 31.587 31.700 -0.711 0.000 0.949 31 P HA -0.200 nan 4.420 nan 0.000 0.216 31 P C 1.372 178.450 177.300 -0.370 0.000 1.154 31 P CA 1.640 64.414 63.100 -0.543 0.000 0.865 31 P CB -0.615 30.686 31.700 -0.665 0.000 0.789 32 F N -2.168 117.598 119.950 -0.307 0.000 2.546 32 F HA 0.025 4.551 4.527 -0.002 0.000 0.298 32 F C 1.569 177.164 175.800 -0.342 0.000 1.120 32 F CA 0.640 58.444 58.000 -0.327 0.000 1.456 32 F CB -1.293 37.394 39.000 -0.522 0.000 1.088 32 F HN -0.159 nan 8.300 nan 0.000 0.572 33 I N 0.467 120.782 120.570 -0.426 0.000 3.976 33 I HA 0.292 4.461 4.170 -0.002 0.000 0.337 33 I C -0.054 175.954 176.117 -0.182 0.000 1.359 33 I CA -0.334 60.830 61.300 -0.226 0.000 1.098 33 I CB -0.124 37.714 38.000 -0.271 0.000 1.027 33 I HN -0.033 nan 8.210 nan 0.000 0.394 34 L N 0.190 121.290 121.223 -0.205 0.000 2.334 34 L HA 0.375 4.714 4.340 -0.002 0.000 0.277 34 L C 0.378 177.184 176.870 -0.106 0.000 1.075 34 L CA -0.333 54.408 54.840 -0.165 0.000 0.804 34 L CB 1.323 43.264 42.059 -0.196 0.000 1.174 34 L HN 0.038 nan 8.230 nan 0.000 0.438 35 S N 3.184 118.826 115.700 -0.097 0.000 2.509 35 S HA 0.500 4.969 4.470 -0.002 0.000 0.297 35 S C -1.837 172.696 174.600 -0.111 0.000 1.118 35 S CA -1.453 56.705 58.200 -0.070 0.000 1.074 35 S CB 1.595 64.780 63.200 -0.024 0.000 1.038 35 S HN 0.467 nan 8.310 nan 0.000 0.498 36 P HA 0.217 nan 4.420 nan 0.000 0.253 36 P C -0.369 176.856 177.300 -0.125 0.000 1.260 36 P CA 0.015 63.052 63.100 -0.105 0.000 0.800 36 P CB -0.080 31.584 31.700 -0.061 0.000 1.162 37 I N 0.003 120.500 120.570 -0.122 0.000 2.359 37 I HA 0.223 4.391 4.170 -0.002 0.000 0.294 37 I C 0.856 176.853 176.117 -0.201 0.000 0.987 37 I CA -0.964 60.265 61.300 -0.118 0.000 1.225 37 I CB 1.352 39.342 38.000 -0.018 0.000 1.366 37 I HN -0.124 nan 8.210 nan 0.000 0.466 38 S N 4.828 120.358 115.700 -0.284 0.000 2.586 38 S HA 0.363 4.832 4.470 -0.002 0.000 0.274 38 S C 1.250 175.673 174.600 -0.296 0.000 1.281 38 S CA -0.533 57.444 58.200 -0.372 0.000 1.035 38 S CB 0.769 63.764 63.200 -0.343 0.000 0.962 38 S HN 0.544 nan 8.310 nan 0.000 0.512 39 L N 3.264 124.239 121.223 -0.413 0.000 2.349 39 L HA -0.092 4.247 4.340 -0.002 0.000 0.220 39 L C 2.694 179.386 176.870 -0.297 0.000 1.130 39 L CA 1.540 56.023 54.840 -0.594 0.000 0.791 39 L CB -0.850 40.882 42.059 -0.544 0.000 0.918 39 L HN 0.935 nan 8.230 nan 0.000 0.444 40 T N -4.196 110.236 114.554 -0.203 0.000 2.962 40 T HA -0.163 4.185 4.350 -0.002 0.000 0.270 40 T C 1.514 176.112 174.700 -0.170 0.000 1.088 40 T CA 0.893 62.927 62.100 -0.110 0.000 1.127 40 T CB -0.161 68.682 68.868 -0.043 0.000 0.883 40 T HN 0.410 nan 8.240 nan 0.000 0.493 41 E N 0.031 119.993 120.200 -0.397 0.000 2.285 41 E HA 0.039 4.388 4.350 -0.002 0.000 0.194 41 E C 1.349 177.692 176.600 -0.429 0.000 0.997 41 E CA 0.390 56.324 56.400 -0.777 0.000 0.845 41 E CB -0.215 28.920 29.700 -0.943 0.000 0.782 41 E HN 0.494 nan 8.360 nan 0.000 0.491 42 F N 1.234 120.864 119.950 -0.534 0.000 2.373 42 F HA -0.143 4.383 4.527 -0.002 0.000 0.300 42 F C 2.384 177.901 175.800 -0.472 0.000 1.080 42 F CA 0.701 58.347 58.000 -0.590 0.000 1.417 42 F CB -0.487 38.415 39.000 -0.163 0.000 1.070 42 F HN -0.100 nan 8.300 nan 0.000 0.546 43 S N -0.202 115.415 115.700 -0.138 0.000 2.419 43 S HA -0.238 4.231 4.470 -0.002 0.000 0.233 43 S C 2.064 176.643 174.600 -0.036 0.000 1.016 43 S CA 1.186 59.270 58.200 -0.193 0.000 0.974 43 S CB -0.507 62.615 63.200 -0.130 0.000 0.786 43 S HN 0.659 nan 8.310 nan 0.000 0.492 44 Q N -0.141 119.608 119.800 -0.085 0.000 2.364 44 Q HA -0.116 4.223 4.340 -0.002 0.000 0.207 44 Q C 0.880 176.974 176.000 0.157 0.000 0.970 44 Q CA 1.169 57.041 55.803 0.114 0.000 0.888 44 Q CB -0.581 28.179 28.738 0.037 0.000 0.951 44 Q HN 0.536 nan 8.270 nan 0.000 0.469 45 Y N -0.850 119.427 120.300 -0.038 0.000 2.639 45 Y HA -0.063 4.486 4.550 -0.002 0.000 0.297 45 Y C 0.793 176.528 175.900 -0.275 0.000 1.151 45 Y CA -0.093 57.868 58.100 -0.231 0.000 1.335 45 Y CB -0.534 37.639 38.460 -0.477 0.000 0.994 45 Y HN 0.230 nan 8.280 nan 0.000 0.548 46 W N -0.806 120.488 121.300 -0.009 0.000 3.047 46 W HA 0.353 5.012 4.660 -0.002 0.000 0.250 46 W C 1.161 177.732 176.519 0.088 0.000 1.314 46 W CA 0.891 58.255 57.345 0.031 0.000 1.540 46 W CB 0.350 29.868 29.460 0.095 0.000 1.127 46 W HN -0.098 nan 8.180 nan 0.000 0.679 47 A N -0.376 122.456 122.820 0.020 0.000 2.958 47 A HA 0.208 4.527 4.320 -0.002 0.000 0.214 47 A C 0.609 177.781 177.584 -0.686 0.000 0.902 47 A CA -0.390 51.403 52.037 -0.407 0.000 1.136 47 A CB -0.349 17.939 19.000 -1.187 0.000 1.250 47 A HN 0.174 nan 8.150 nan 0.000 0.497 48 E N 0.023 120.066 120.200 -0.261 0.000 2.512 48 E HA -0.026 4.323 4.350 -0.002 0.000 0.195 48 E C -0.629 175.651 176.600 -0.534 0.000 1.083 48 E CA 0.461 56.707 56.400 -0.257 0.000 0.873 48 E CB -0.124 29.513 29.700 -0.105 0.000 0.897 48 E HN 0.806 nan 8.360 nan 0.000 0.514 49 H N -0.886 118.116 119.070 -0.115 0.000 2.448 49 H HA 0.133 4.688 4.556 -0.002 0.000 0.237 49 H C -2.005 173.294 175.328 -0.048 0.000 1.391 49 H CA -1.862 54.174 56.048 -0.021 0.000 1.477 49 H CB 1.007 30.800 29.762 0.052 0.000 1.520 49 H HN 0.004 nan 8.280 nan 0.000 0.502 50 P HA -0.328 nan 4.420 nan 0.000 0.220 50 P C 1.810 179.052 177.300 -0.096 0.000 1.155 50 P CA 1.586 64.620 63.100 -0.110 0.000 0.880 50 P CB 0.453 32.185 31.700 0.053 0.000 0.790 51 E N 0.090 120.313 120.200 0.039 0.000 2.150 51 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 51 E C 1.938 178.524 176.600 -0.024 0.000 0.985 51 E CA 1.287 57.664 56.400 -0.039 0.000 0.814 51 E CB -1.289 28.517 29.700 0.177 0.000 0.752 51 E HN 0.285 nan 8.360 nan 0.000 0.466 52 L N -0.445 120.830 121.223 0.086 0.000 2.179 52 L HA 0.011 4.350 4.340 -0.002 0.000 0.208 52 L C 2.610 179.528 176.870 0.080 0.000 1.096 52 L CA 0.830 55.739 54.840 0.116 0.000 0.779 52 L CB -0.493 41.673 42.059 0.179 0.000 0.922 52 L HN 0.009 nan 8.230 nan 0.000 0.443 53 F N 0.997 120.872 119.950 -0.125 0.000 2.134 53 F HA -0.174 4.352 4.527 -0.002 0.000 0.299 53 F C 2.010 177.517 175.800 -0.488 0.000 1.097 53 F CA 1.566 59.280 58.000 -0.476 0.000 1.264 53 F CB -0.030 38.735 39.000 -0.391 0.000 1.001 53 F HN -0.115 nan 8.300 nan 0.000 0.479 54 L N -0.514 120.468 121.223 -0.402 0.000 2.416 54 L HA 0.002 4.341 4.340 -0.002 0.000 0.216 54 L C 2.171 178.787 176.870 -0.422 0.000 1.098 54 L CA 0.643 55.157 54.840 -0.544 0.000 0.840 54 L CB -0.675 41.053 42.059 -0.551 0.000 0.981 54 L HN 0.062 nan 8.230 nan 0.000 0.462 55 E N 1.582 121.690 120.200 -0.154 0.000 2.136 55 E HA -0.225 4.124 4.350 -0.002 0.000 0.202 55 E C -0.664 175.900 176.600 -0.060 0.000 1.019 55 E CA 2.008 58.454 56.400 0.076 0.000 0.819 55 E CB -1.080 28.667 29.700 0.078 0.000 0.739 55 E HN 0.243 nan 8.360 nan 0.000 0.458 56 P HA -0.151 nan 4.420 nan 0.000 0.218 56 P C 1.348 178.486 177.300 -0.270 0.000 1.148 56 P CA 2.132 65.097 63.100 -0.225 0.000 0.822 56 P CB -0.240 31.268 31.700 -0.320 0.000 0.784 57 S N -2.131 113.299 115.700 -0.449 0.000 2.481 57 S HA -0.065 4.404 4.470 -0.002 0.000 0.231 57 S C 1.350 175.648 174.600 -0.503 0.000 0.996 57 S CA 0.715 58.611 58.200 -0.507 0.000 0.942 57 S CB -1.372 61.429 63.200 -0.665 0.000 0.768 57 S HN 0.006 nan 8.310 nan 0.000 0.520 58 F N 1.540 121.382 119.950 -0.179 0.000 2.765 58 F HA 0.497 5.023 4.527 -0.002 0.000 0.302 58 F C 0.645 176.202 175.800 -0.405 0.000 1.111 58 F CA -0.968 56.901 58.000 -0.219 0.000 1.359 58 F CB -0.201 38.701 39.000 -0.164 0.000 1.097 58 F HN 0.141 nan 8.300 nan 0.000 0.577 59 I N 1.935 122.392 120.570 -0.188 0.000 2.315 59 I HA 0.207 4.376 4.170 -0.002 0.000 0.291 59 I C -0.422 175.666 176.117 -0.048 0.000 1.006 59 I CA -0.491 60.708 61.300 -0.168 0.000 1.265 59 I CB 0.646 38.618 38.000 -0.047 0.000 1.387 59 I HN 0.115 nan 8.210 nan 0.000 0.475 60 N N 2.785 121.498 118.700 0.021 0.000 2.831 60 N HA 0.299 5.038 4.740 -0.002 0.000 0.276 60 N C -0.091 175.511 175.510 0.154 0.000 1.416 60 N CA -0.798 52.284 53.050 0.054 0.000 0.799 60 N CB 0.542 39.050 38.487 0.036 0.000 1.554 60 N HN 0.211 nan 8.380 nan 0.000 0.541 61 D N -0.826 119.643 120.400 0.115 0.000 2.265 61 D HA -0.106 4.533 4.640 -0.002 0.000 0.208 61 D C -0.046 176.423 176.300 0.281 0.000 0.977 61 D CA 1.223 55.329 54.000 0.177 0.000 0.871 61 D CB -0.138 40.712 40.800 0.083 0.000 0.925 61 D HN 0.534 nan 8.370 nan 0.000 0.485 62 D N -0.361 120.149 120.400 0.183 0.000 2.349 62 D HA 0.009 4.648 4.640 -0.002 0.000 0.214 62 D C 0.849 177.214 176.300 0.109 0.000 1.063 62 D CA 0.197 54.277 54.000 0.132 0.000 0.847 62 D CB 0.330 41.183 40.800 0.088 0.000 0.933 62 D HN 0.321 nan 8.370 nan 0.000 0.513 63 N N -0.661 118.130 118.700 0.151 0.000 1.986 63 N HA -0.130 4.609 4.740 -0.002 0.000 0.227 63 N C 1.349 176.967 175.510 0.180 0.000 1.387 63 N CA -0.301 52.833 53.050 0.139 0.000 0.810 63 N CB -0.860 37.750 38.487 0.205 0.000 1.140 63 N HN 0.171 nan 8.380 nan 0.000 0.504 64 Y N 1.482 121.855 120.300 0.121 0.000 2.193 64 Y HA 0.017 4.566 4.550 -0.002 0.000 0.285 64 Y C 1.565 177.552 175.900 0.145 0.000 1.166 64 Y CA 1.314 59.490 58.100 0.127 0.000 1.181 64 Y CB -0.416 38.091 38.460 0.078 0.000 0.976 64 Y HN -0.074 nan 8.280 nan 0.000 0.520 65 K N 0.508 120.612 120.400 -0.494 0.000 2.362 65 K HA -0.102 4.216 4.320 -0.002 0.000 0.200 65 K C 1.312 177.867 176.600 -0.076 0.000 1.046 65 K CA 1.457 57.578 56.287 -0.277 0.000 0.952 65 K CB -0.130 32.141 32.500 -0.382 0.000 0.753 65 K HN 0.610 nan 8.250 nan 0.000 0.466 66 E N -0.304 119.879 120.200 -0.028 0.000 2.479 66 E HA -0.006 4.343 4.350 -0.002 0.000 0.193 66 E C 0.206 176.720 176.600 -0.144 0.000 1.049 66 E CA 0.270 56.637 56.400 -0.055 0.000 0.870 66 E CB 0.296 29.970 29.700 -0.045 0.000 0.944 66 E HN 0.326 nan 8.360 nan 0.000 0.492 67 H N -0.351 118.739 119.070 0.035 0.000 2.528 67 H HA 0.268 4.823 4.556 -0.002 0.000 0.256 67 H C -0.939 174.430 175.328 0.068 0.000 1.204 67 H CA -0.224 55.860 56.048 0.060 0.000 0.955 67 H CB 0.517 30.336 29.762 0.095 0.000 1.817 67 H HN 0.017 nan 8.280 nan 0.000 0.579 68 C N 2.290 121.654 119.300 0.106 0.000 3.430 68 C HA 0.187 4.645 4.460 -0.002 0.000 0.268 68 C C 1.693 176.719 174.990 0.060 0.000 1.101 68 C CA -0.450 58.627 59.018 0.098 0.000 1.286 68 C CB -1.239 26.581 27.740 0.133 0.000 1.795 68 C HN 0.638 nan 8.230 nan 0.000 0.569 69 L N 3.163 124.407 121.223 0.035 0.000 2.043 69 L HA -0.156 4.183 4.340 -0.002 0.000 0.212 69 L C 2.516 179.417 176.870 0.052 0.000 1.075 69 L CA 1.588 56.442 54.840 0.024 0.000 0.752 69 L CB -0.330 41.731 42.059 0.003 0.000 0.891 69 L HN 0.725 nan 8.230 nan 0.000 0.432 70 I N -2.691 117.926 120.570 0.079 0.000 3.291 70 I HA 0.042 4.211 4.170 -0.002 0.000 0.279 70 I C 0.016 176.214 176.117 0.135 0.000 1.294 70 I CA 1.014 62.385 61.300 0.119 0.000 1.428 70 I CB -0.738 37.374 38.000 0.187 0.000 1.070 70 I HN 0.185 nan 8.210 nan 0.000 0.478 71 D N 2.154 122.628 120.400 0.123 0.000 2.634 71 D HA 0.239 4.878 4.640 -0.002 0.000 0.236 71 D C -2.151 174.224 176.300 0.125 0.000 1.323 71 D CA -1.153 52.941 54.000 0.157 0.000 0.884 71 D CB 1.323 42.286 40.800 0.272 0.000 1.496 71 D HN -0.061 nan 8.370 nan 0.000 0.525 72 P HA -0.053 nan 4.420 nan 0.000 0.231 72 P C 0.304 177.631 177.300 0.045 0.000 1.158 72 P CA 0.645 63.771 63.100 0.044 0.000 0.763 72 P CB 0.549 32.262 31.700 0.021 0.000 0.805 73 E N -0.178 120.074 120.200 0.086 0.000 2.496 73 E HA 0.097 4.446 4.350 -0.002 0.000 0.200 73 E C 0.274 176.969 176.600 0.158 0.000 1.016 73 E CA -0.732 55.724 56.400 0.093 0.000 0.962 73 E CB 0.240 29.986 29.700 0.076 0.000 1.071 73 E HN 0.036 nan 8.360 nan 0.000 0.457 74 V N 1.949 121.990 119.914 0.211 0.000 2.720 74 V HA -0.148 3.971 4.120 -0.002 0.000 0.307 74 V C 1.686 177.969 176.094 0.316 0.000 1.071 74 V CA 0.694 63.172 62.300 0.297 0.000 1.199 74 V CB 1.234 33.242 31.823 0.309 0.000 0.900 74 V HN 0.147 nan 8.190 nan 0.000 0.494 75 E N 4.133 124.484 120.200 0.250 0.000 2.204 75 E HA -0.018 4.330 4.350 -0.002 0.000 0.194 75 E C 0.612 177.301 176.600 0.149 0.000 0.989 75 E CA 1.161 57.674 56.400 0.188 0.000 0.824 75 E CB 0.035 29.803 29.700 0.113 0.000 0.756 75 E HN 1.014 nan 8.360 nan 0.000 0.477 76 S N -2.777 112.956 115.700 0.056 0.000 2.588 76 S HA 0.363 4.832 4.470 -0.002 0.000 0.269 76 S C -2.417 171.864 174.600 -0.532 0.000 1.157 76 S CA -0.801 57.203 58.200 -0.328 0.000 0.824 76 S CB 1.686 64.782 63.200 -0.173 0.000 1.126 76 S HN -0.128 nan 8.310 nan 0.000 0.464 77 P HA -0.023 nan 4.420 nan 0.000 0.217 77 P C 0.863 178.077 177.300 -0.144 0.000 1.151 77 P CA 1.324 64.140 63.100 -0.474 0.000 0.828 77 P CB 0.018 31.465 31.700 -0.422 0.000 0.788 78 E N -0.034 120.088 120.200 -0.130 0.000 2.077 78 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 78 E C 2.007 178.631 176.600 0.040 0.000 0.989 78 E CA 0.774 57.159 56.400 -0.024 0.000 0.800 78 E CB -1.181 28.498 29.700 -0.035 0.000 0.746 78 E HN 0.123 nan 8.360 nan 0.000 0.452 79 L N 0.218 121.460 121.223 0.032 0.000 2.109 79 L HA 0.035 4.374 4.340 -0.002 0.000 0.207 79 L C 2.006 178.933 176.870 0.095 0.000 1.086 79 L CA 1.811 56.707 54.840 0.094 0.000 0.760 79 L CB -0.849 41.293 42.059 0.138 0.000 0.910 79 L HN 0.111 nan 8.230 nan 0.000 0.437 80 A N -0.484 122.396 122.820 0.100 0.000 1.902 80 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 80 A C 2.431 180.070 177.584 0.091 0.000 1.181 80 A CA 1.709 53.822 52.037 0.127 0.000 0.623 80 A CB -0.505 18.626 19.000 0.219 0.000 0.818 80 A HN 0.473 nan 8.150 nan 0.000 0.443 81 R N -1.823 118.724 120.500 0.079 0.000 2.115 81 R HA -0.088 4.251 4.340 -0.002 0.000 0.230 81 R C 2.145 178.476 176.300 0.052 0.000 1.111 81 R CA 1.536 57.668 56.100 0.053 0.000 0.976 81 R CB -0.339 30.006 30.300 0.075 0.000 0.870 81 R HN 0.579 nan 8.270 nan 0.000 0.445 82 M N 0.824 120.508 119.600 0.139 0.000 2.175 82 M HA -0.076 4.402 4.480 -0.002 0.000 0.264 82 M C 1.710 178.075 176.300 0.108 0.000 1.063 82 M CA 1.589 56.996 55.300 0.178 0.000 1.119 82 M CB -0.168 32.561 32.600 0.215 0.000 1.377 82 M HN 0.071 nan 8.290 nan 0.000 0.415 83 L N -0.383 120.888 121.223 0.079 0.000 2.046 83 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 83 L C 2.536 179.508 176.870 0.171 0.000 1.077 83 L CA 1.182 56.083 54.840 0.103 0.000 0.747 83 L CB -1.055 41.014 42.059 0.017 0.000 0.896 83 L HN 0.437 nan 8.230 nan 0.000 0.432 84 A N -0.517 122.354 122.820 0.086 0.000 1.898 84 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 84 A C 2.299 179.927 177.584 0.073 0.000 1.181 84 A CA 1.664 53.732 52.037 0.052 0.000 0.620 84 A CB -0.779 18.226 19.000 0.008 0.000 0.819 84 A HN 0.192 nan 8.150 nan 0.000 0.442 85 V N -0.277 119.640 119.914 0.004 0.000 2.407 85 V HA -0.212 3.907 4.120 -0.002 0.000 0.248 85 V C 2.722 178.997 176.094 0.301 0.000 1.055 85 V CA 2.415 64.746 62.300 0.052 0.000 1.049 85 V CB -1.198 30.408 31.823 -0.361 0.000 0.662 85 V HN 0.600 nan 8.190 nan 0.000 0.455 86 T N -0.525 114.171 114.554 0.237 0.000 2.746 86 T HA -0.243 4.106 4.350 -0.002 0.000 0.267 86 T C 1.969 176.876 174.700 0.345 0.000 1.039 86 T CA 1.841 64.120 62.100 0.298 0.000 1.142 86 T CB -0.182 68.834 68.868 0.247 0.000 0.866 86 T HN 0.448 nan 8.240 nan 0.000 0.444 87 K N -0.412 120.188 120.400 0.333 0.000 2.057 87 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 87 K C 2.184 178.704 176.600 -0.133 0.000 1.049 87 K CA 1.409 57.702 56.287 0.011 0.000 0.931 87 K CB -0.253 32.056 32.500 -0.318 0.000 0.714 87 K HN 0.493 nan 8.250 nan 0.000 0.440 88 W N 0.901 122.139 121.300 -0.104 0.000 2.355 88 W HA -0.255 4.404 4.660 -0.002 0.000 0.309 88 W C 1.675 178.183 176.519 -0.019 0.000 1.206 88 W CA 1.490 58.791 57.345 -0.075 0.000 1.284 88 W CB -0.744 28.723 29.460 0.012 0.000 1.145 88 W HN 0.122 nan 8.180 nan 0.000 0.502 89 F N 1.398 121.057 119.950 -0.486 0.000 2.095 89 F HA -0.244 4.282 4.527 -0.002 0.000 0.298 89 F C 2.124 177.570 175.800 -0.591 0.000 1.104 89 F CA 2.175 59.709 58.000 -0.777 0.000 1.232 89 F CB -0.898 37.929 39.000 -0.288 0.000 0.987 89 F HN -0.161 nan 8.300 nan 0.000 0.475 90 I N 0.654 120.913 120.570 -0.520 0.000 2.264 90 I HA -0.271 3.897 4.170 -0.002 0.000 0.248 90 I C 2.738 178.476 176.117 -0.631 0.000 1.111 90 I CA 1.785 62.724 61.300 -0.601 0.000 1.382 90 I CB -1.957 35.848 38.000 -0.326 0.000 1.060 90 I HN 0.378 nan 8.210 nan 0.000 0.418 91 S N 0.239 115.488 115.700 -0.752 0.000 2.447 91 S HA -0.151 4.318 4.470 -0.002 0.000 0.233 91 S C 1.978 176.375 174.600 -0.338 0.000 1.006 91 S CA 1.487 59.308 58.200 -0.632 0.000 0.957 91 S CB -0.966 61.825 63.200 -0.682 0.000 0.773 91 S HN 0.626 nan 8.310 nan 0.000 0.507 92 T N 0.465 114.658 114.554 -0.602 0.000 3.023 92 T HA 0.195 4.544 4.350 -0.002 0.000 0.266 92 T C 1.790 176.098 174.700 -0.652 0.000 1.093 92 T CA 0.606 62.339 62.100 -0.611 0.000 1.129 92 T CB -0.724 67.600 68.868 -0.907 0.000 0.899 92 T HN 0.404 nan 8.240 nan 0.000 0.491 93 L N 0.668 121.488 121.223 -0.672 0.000 2.012 93 L HA -0.086 4.253 4.340 -0.002 0.000 0.210 93 L C 3.016 179.708 176.870 -0.297 0.000 1.073 93 L CA 1.878 56.342 54.840 -0.628 0.000 0.748 93 L CB -0.639 40.965 42.059 -0.758 0.000 0.891 93 L HN 0.280 nan 8.230 nan 0.000 0.431 94 K N -0.043 120.361 120.400 0.007 0.000 2.057 94 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 94 K C 2.272 178.769 176.600 -0.172 0.000 1.049 94 K CA 1.654 58.011 56.287 0.116 0.000 0.931 94 K CB 0.059 32.649 32.500 0.149 0.000 0.714 94 K HN 0.153 nan 8.250 nan 0.000 0.440 95 S N 0.945 116.462 115.700 -0.305 0.000 2.348 95 S HA -0.140 4.329 4.470 -0.002 0.000 0.221 95 S C 1.870 175.740 174.600 -1.216 0.000 1.033 95 S CA 1.061 58.929 58.200 -0.552 0.000 1.010 95 S CB -0.217 62.794 63.200 -0.316 0.000 0.891 95 S HN 0.357 nan 8.310 nan 0.000 0.442 96 Q N -0.006 119.116 119.800 -1.130 0.000 2.061 96 Q HA -0.114 4.225 4.340 -0.002 0.000 0.204 96 Q C 1.350 176.548 176.000 -1.337 0.000 0.984 96 Q CA 1.630 56.562 55.803 -1.451 0.000 0.846 96 Q CB -0.332 27.324 28.738 -1.804 0.000 0.902 96 Q HN 0.750 nan 8.270 nan 0.000 0.421 97 Y N -2.550 117.453 120.300 -0.494 0.000 2.481 97 Y HA 0.148 4.696 4.550 -0.002 0.000 0.247 97 Y C 1.780 177.619 175.900 -0.102 0.000 1.151 97 Y CA -0.456 57.482 58.100 -0.269 0.000 1.238 97 Y CB 0.547 38.839 38.460 -0.280 0.000 1.179 97 Y HN 0.081 nan 8.280 nan 0.000 0.524 98 C N -1.897 117.367 119.300 -0.061 0.000 3.545 98 C HA 0.107 4.566 4.460 -0.002 0.000 0.368 98 C C 2.464 177.387 174.990 -0.112 0.000 1.400 98 C CA 0.212 59.221 59.018 -0.015 0.000 1.848 98 C CB -0.361 27.403 27.740 0.041 0.000 2.576 98 C HN 0.418 nan 8.230 nan 0.000 0.683 99 S N 2.072 117.614 115.700 -0.264 0.000 2.381 99 S HA -0.251 4.217 4.470 -0.002 0.000 0.230 99 S C 1.924 176.446 174.600 -0.131 0.000 1.052 99 S CA 1.820 59.879 58.200 -0.235 0.000 1.068 99 S CB -0.205 62.743 63.200 -0.420 0.000 0.918 99 S HN 0.568 nan 8.310 nan 0.000 0.448 100 R N 1.422 121.851 120.500 -0.118 0.000 2.115 100 R HA 0.125 4.464 4.340 -0.002 0.000 0.226 100 R C 1.942 178.236 176.300 -0.009 0.000 1.100 100 R CA 1.089 57.165 56.100 -0.040 0.000 0.980 100 R CB -0.691 29.612 30.300 0.005 0.000 0.875 100 R HN 0.394 nan 8.270 nan 0.000 0.445 101 N N 0.416 119.114 118.700 -0.003 0.000 2.166 101 N HA -0.147 4.592 4.740 -0.002 0.000 0.186 101 N C 1.289 176.793 175.510 -0.011 0.000 1.019 101 N CA 1.447 54.502 53.050 0.008 0.000 0.856 101 N CB 0.021 38.513 38.487 0.008 0.000 0.993 101 N HN 0.364 nan 8.380 nan 0.000 0.426 102 E N -0.449 119.737 120.200 -0.023 0.000 2.046 102 E HA -0.076 4.273 4.350 -0.002 0.000 0.190 102 E C 1.857 178.449 176.600 -0.014 0.000 0.982 102 E CA 1.331 57.719 56.400 -0.020 0.000 0.800 102 E CB -0.016 29.672 29.700 -0.019 0.000 0.756 102 E HN 0.442 nan 8.360 nan 0.000 0.449 103 S N 0.055 115.745 115.700 -0.018 0.000 2.478 103 S HA 0.064 4.533 4.470 -0.002 0.000 0.222 103 S C 1.795 176.390 174.600 -0.009 0.000 1.008 103 S CA 0.310 58.501 58.200 -0.016 0.000 0.928 103 S CB 0.073 63.253 63.200 -0.032 0.000 0.781 103 S HN 0.127 nan 8.310 nan 0.000 0.518 104 L N -0.195 121.027 121.223 -0.001 0.000 2.749 104 L HA 0.487 4.826 4.340 -0.002 0.000 0.242 104 L C 1.848 178.735 176.870 0.029 0.000 1.103 104 L CA 0.379 55.227 54.840 0.014 0.000 0.906 104 L CB 0.229 42.299 42.059 0.020 0.000 1.228 104 L HN 0.545 nan 8.230 nan 0.000 0.517 105 G N 0.537 109.349 108.800 0.019 0.000 2.253 105 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.209 105 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.209 105 G C 0.238 175.158 174.900 0.033 0.000 0.997 105 G CA 0.139 45.250 45.100 0.018 0.000 0.640 105 G HN 0.514 nan 8.290 nan 0.000 0.496 106 S N -1.184 114.550 115.700 0.056 0.000 2.663 106 S HA 0.572 5.041 4.470 -0.002 0.000 0.264 106 S C -1.006 173.649 174.600 0.090 0.000 1.112 106 S CA 0.183 58.434 58.200 0.085 0.000 0.823 106 S CB 1.807 65.073 63.200 0.110 0.000 1.111 106 S HN 1.038 nan 8.310 nan 0.000 0.476 107 E N 0.951 121.225 120.200 0.122 0.000 2.383 107 E HA 0.567 4.916 4.350 -0.002 0.000 0.264 107 E C -0.725 175.935 176.600 0.099 0.000 1.050 107 E CA 0.183 56.651 56.400 0.112 0.000 0.896 107 E CB 0.541 30.320 29.700 0.131 0.000 0.982 107 E HN 0.551 nan 8.360 nan 0.000 0.424 108 K N 2.195 122.644 120.400 0.082 0.000 2.466 108 K HA 0.297 4.616 4.320 -0.002 0.000 0.260 108 K C -0.878 175.741 176.600 0.031 0.000 1.011 108 K CA -1.132 55.183 56.287 0.048 0.000 0.871 108 K CB 1.571 34.084 32.500 0.022 0.000 1.404 108 K HN 0.317 nan 8.250 nan 0.000 0.450 109 K N 3.457 123.845 120.400 -0.020 0.000 2.349 109 K HA 0.161 4.480 4.320 -0.002 0.000 0.289 109 K C -2.191 174.363 176.600 -0.077 0.000 1.064 109 K CA -1.418 54.843 56.287 -0.042 0.000 0.947 109 K CB 0.499 32.957 32.500 -0.071 0.000 1.007 109 K HN 0.229 nan 8.250 nan 0.000 0.478 110 P HA 0.059 nan 4.420 nan 0.000 0.276 110 P C -0.416 176.734 177.300 -0.249 0.000 1.252 110 P CA -0.369 62.636 63.100 -0.159 0.000 0.802 110 P CB 0.809 32.362 31.700 -0.246 0.000 1.035 111 L N 1.583 122.587 121.223 -0.365 0.000 2.416 111 L HA 0.147 4.485 4.340 -0.002 0.000 0.272 111 L C 1.408 178.031 176.870 -0.412 0.000 1.161 111 L CA -0.012 54.502 54.840 -0.545 0.000 0.845 111 L CB -0.349 41.077 42.059 -1.054 0.000 1.119 111 L HN 0.468 nan 8.230 nan 0.000 0.464 112 N N 4.444 122.997 118.700 -0.246 0.000 2.401 112 N HA 0.192 4.931 4.740 -0.002 0.000 0.255 112 N C -2.368 173.226 175.510 0.140 0.000 1.110 112 N CA -1.452 51.568 53.050 -0.050 0.000 0.949 112 N CB 0.877 39.397 38.487 0.054 0.000 1.110 112 N HN 0.285 nan 8.380 nan 0.000 0.490 113 P HA -0.026 nan 4.420 nan 0.000 0.266 113 P C -0.730 176.757 177.300 0.312 0.000 1.193 113 P CA 0.176 63.388 63.100 0.186 0.000 0.770 113 P CB 0.262 31.936 31.700 -0.044 0.000 0.836 114 F N 1.130 121.241 119.950 0.267 0.000 2.377 114 F HA 0.488 5.014 4.527 -0.002 0.000 0.328 114 F C 0.055 175.784 175.800 -0.118 0.000 1.094 114 F CA -1.815 56.160 58.000 -0.041 0.000 1.093 114 F CB -0.050 38.819 39.000 -0.218 0.000 1.214 114 F HN 0.062 nan 8.300 nan 0.000 0.518 115 L N 3.619 124.773 121.223 -0.115 0.000 2.559 115 L HA 0.383 4.722 4.340 -0.002 0.000 0.274 115 L C 0.988 177.601 176.870 -0.428 0.000 1.205 115 L CA 1.416 56.087 54.840 -0.282 0.000 0.907 115 L CB 0.124 41.946 42.059 -0.396 0.000 1.153 115 L HN 1.124 nan 8.230 nan 0.000 0.490 116 G N 2.548 111.188 108.800 -0.267 0.000 2.194 116 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.236 116 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.236 116 G C 0.361 175.250 174.900 -0.018 0.000 0.987 116 G CA 0.214 45.343 45.100 0.048 0.000 0.635 116 G HN 0.843 nan 8.290 nan 0.000 0.520 117 E N 0.522 120.435 120.200 -0.478 0.000 2.442 117 E HA 0.398 4.747 4.350 -0.002 0.000 0.262 117 E C 0.293 176.793 176.600 -0.167 0.000 1.004 117 E CA 0.113 56.089 56.400 -0.707 0.000 0.928 117 E CB 0.134 29.081 29.700 -1.256 0.000 0.937 117 E HN 0.449 nan 8.360 nan 0.000 0.446 118 L N 4.071 125.309 121.223 0.025 0.000 2.354 118 L HA 0.601 4.940 4.340 -0.002 0.000 0.264 118 L C -0.885 176.170 176.870 0.308 0.000 1.008 118 L CA -1.103 53.838 54.840 0.168 0.000 0.819 118 L CB 1.481 43.629 42.059 0.149 0.000 1.339 118 L HN 0.538 nan 8.230 nan 0.000 0.420 119 F N 3.064 123.112 119.950 0.164 0.000 2.617 119 F HA 0.634 5.160 4.527 -0.002 0.000 0.325 119 F C -0.887 174.973 175.800 0.101 0.000 1.179 119 F CA -0.771 57.294 58.000 0.109 0.000 0.965 119 F CB 1.557 40.585 39.000 0.047 0.000 1.232 119 F HN 0.147 nan 8.300 nan 0.000 0.461 120 V N 3.127 122.753 119.914 -0.481 0.000 2.962 120 V HA 1.122 5.241 4.120 -0.002 0.000 0.313 120 V C -0.501 175.207 176.094 -0.643 0.000 1.099 120 V CA -0.053 61.978 62.300 -0.448 0.000 0.971 120 V CB 1.244 32.966 31.823 -0.168 0.000 1.028 120 V HN 1.268 nan 8.190 nan 0.000 0.430 121 G N 2.279 110.751 108.800 -0.547 0.000 2.428 121 G HA2 0.699 4.658 3.960 -0.002 0.000 0.304 121 G HA3 0.699 4.658 3.960 -0.002 0.000 0.304 121 G C -1.562 173.065 174.900 -0.456 0.000 1.303 121 G CA -0.408 44.389 45.100 -0.506 0.000 0.825 121 G HN 1.403 nan 8.290 nan 0.000 0.484 122 K N -1.173 118.959 120.400 -0.446 0.000 2.568 122 K HA 0.436 4.755 4.320 -0.002 0.000 0.273 122 K C -1.784 174.634 176.600 -0.303 0.000 0.951 122 K CA -1.077 55.021 56.287 -0.314 0.000 0.854 122 K CB 1.923 34.336 32.500 -0.145 0.000 1.424 122 K HN 0.495 nan 8.250 nan 0.000 0.427 123 W N 2.786 124.043 121.300 -0.071 0.000 2.291 123 W HA 0.207 4.866 4.660 -0.002 0.000 0.312 123 W C 0.391 176.928 176.519 0.030 0.000 1.061 123 W CA -0.275 57.065 57.345 -0.008 0.000 1.296 123 W CB 1.393 30.851 29.460 -0.002 0.000 1.223 123 W HN 0.863 nan 8.180 nan 0.000 0.421 124 E N 1.957 122.271 120.200 0.191 0.000 2.274 124 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 124 E C 0.413 177.133 176.600 0.201 0.000 0.996 124 E CA 0.401 56.894 56.400 0.154 0.000 0.840 124 E CB 0.055 29.808 29.700 0.089 0.000 0.772 124 E HN 0.378 nan 8.360 nan 0.000 0.491 125 N N 1.145 120.003 118.700 0.262 0.000 2.714 125 N HA -0.221 4.518 4.740 -0.002 0.000 0.252 125 N C 0.225 175.827 175.510 0.154 0.000 1.014 125 N CA 0.846 54.075 53.050 0.297 0.000 0.735 125 N CB -0.787 37.973 38.487 0.456 0.000 0.924 125 N HN 0.348 nan 8.380 nan 0.000 0.540 126 K N 0.412 120.862 120.400 0.084 0.000 2.147 126 K HA -0.142 4.177 4.320 -0.002 0.000 0.205 126 K C 1.116 177.663 176.600 -0.088 0.000 1.049 126 K CA 1.181 57.475 56.287 0.012 0.000 0.936 126 K CB 0.075 32.581 32.500 0.011 0.000 0.722 126 K HN 0.256 nan 8.250 nan 0.000 0.446 127 E N -0.214 119.870 120.200 -0.193 0.000 2.502 127 E HA -0.019 4.330 4.350 -0.002 0.000 0.194 127 E C -0.317 175.801 176.600 -0.804 0.000 1.062 127 E CA 0.583 56.710 56.400 -0.456 0.000 0.867 127 E CB 0.189 29.565 29.700 -0.540 0.000 0.888 127 E HN 0.272 nan 8.360 nan 0.000 0.510 128 H N -0.493 118.429 119.070 -0.247 0.000 2.488 128 H HA 0.119 4.674 4.556 -0.002 0.000 0.237 128 H C -1.955 173.225 175.328 -0.247 0.000 1.395 128 H CA -1.719 54.037 56.048 -0.488 0.000 1.491 128 H CB 0.926 29.870 29.762 -1.363 0.000 1.567 128 H HN 0.033 nan 8.280 nan 0.000 0.508 129 P HA -0.221 nan 4.420 nan 0.000 0.218 129 P C 1.313 178.685 177.300 0.120 0.000 1.146 129 P CA 1.293 64.418 63.100 0.043 0.000 0.813 129 P CB 0.464 32.172 31.700 0.014 0.000 0.778 130 E N -0.894 119.379 120.200 0.122 0.000 2.358 130 E HA -0.118 4.231 4.350 -0.002 0.000 0.195 130 E C 1.731 178.640 176.600 0.514 0.000 1.010 130 E CA 0.686 57.236 56.400 0.251 0.000 0.856 130 E CB -1.054 28.750 29.700 0.173 0.000 0.795 130 E HN 0.173 nan 8.360 nan 0.000 0.504 131 F N 2.005 122.103 119.950 0.245 0.000 2.098 131 F HA 0.248 4.773 4.527 -0.002 0.000 0.294 131 F C 1.876 177.794 175.800 0.197 0.000 1.107 131 F CA 1.058 59.220 58.000 0.270 0.000 1.234 131 F CB -1.030 38.113 39.000 0.238 0.000 1.002 131 F HN 0.275 nan 8.300 nan 0.000 0.472 132 G N 0.060 109.090 108.800 0.383 0.000 2.757 132 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.638 132 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.638 132 G C -0.427 174.617 174.900 0.241 0.000 1.344 132 G CA -0.448 44.801 45.100 0.250 0.000 0.855 132 G HN 0.324 nan 8.290 nan 0.000 0.537 133 E N -0.443 119.866 120.200 0.181 0.000 2.338 133 E HA 0.518 4.867 4.350 -0.002 0.000 0.272 133 E C -0.087 176.594 176.600 0.135 0.000 1.029 133 E CA 0.116 56.611 56.400 0.157 0.000 0.872 133 E CB 0.470 30.240 29.700 0.118 0.000 1.015 133 E HN 0.470 nan 8.360 nan 0.000 0.417 134 T N 3.549 118.189 114.554 0.143 0.000 2.786 134 T HA 0.321 4.670 4.350 -0.002 0.000 0.283 134 T C -0.724 173.967 174.700 -0.015 0.000 0.992 134 T CA -0.643 61.506 62.100 0.082 0.000 0.954 134 T CB 1.157 70.105 68.868 0.134 0.000 0.934 134 T HN 0.201 nan 8.240 nan 0.000 0.440 135 V N 4.444 124.122 119.914 -0.394 0.000 2.481 135 V HA 0.551 4.670 4.120 -0.002 0.000 0.286 135 V C -0.234 175.474 176.094 -0.644 0.000 1.042 135 V CA -0.872 61.039 62.300 -0.649 0.000 0.928 135 V CB 1.468 32.590 31.823 -1.169 0.000 0.986 135 V HN 0.696 nan 8.190 nan 0.000 0.462 136 L N 6.356 127.307 121.223 -0.453 0.000 2.333 136 L HA 0.680 5.018 4.340 -0.002 0.000 0.280 136 L C -1.016 175.636 176.870 -0.363 0.000 1.004 136 L CA 0.073 54.741 54.840 -0.288 0.000 0.820 136 L CB 1.264 43.224 42.059 -0.166 0.000 1.247 136 L HN 0.551 nan 8.230 nan 0.000 0.416 137 L N 4.496 125.572 121.223 -0.246 0.000 2.381 137 L HA 0.636 4.975 4.340 -0.002 0.000 0.274 137 L C -0.410 176.606 176.870 0.244 0.000 0.988 137 L CA -0.418 54.329 54.840 -0.155 0.000 0.824 137 L CB 1.938 43.732 42.059 -0.441 0.000 1.263 137 L HN 0.703 nan 8.230 nan 0.000 0.410 138 S N 2.769 118.690 115.700 0.368 0.000 2.557 138 S HA 0.523 4.992 4.470 -0.002 0.000 0.291 138 S C -1.230 173.589 174.600 0.365 0.000 1.116 138 S CA -0.490 57.935 58.200 0.375 0.000 0.992 138 S CB 1.773 65.174 63.200 0.335 0.000 1.028 138 S HN 0.707 nan 8.310 nan 0.000 0.484 139 E N 2.672 122.980 120.200 0.180 0.000 2.292 139 E HA 0.347 4.695 4.350 -0.002 0.000 0.272 139 E C -1.433 175.090 176.600 -0.129 0.000 0.881 139 E CA -0.662 55.782 56.400 0.073 0.000 0.754 139 E CB 1.447 31.272 29.700 0.208 0.000 1.201 139 E HN 0.458 nan 8.360 nan 0.000 0.425 140 Q N 3.290 123.009 119.800 -0.135 0.000 2.389 140 Q HA 0.154 4.493 4.340 -0.002 0.000 0.244 140 Q C 0.356 176.221 176.000 -0.226 0.000 1.056 140 Q CA 0.000 55.688 55.803 -0.192 0.000 0.908 140 Q CB 1.020 29.636 28.738 -0.203 0.000 1.273 140 Q HN 0.523 nan 8.270 nan 0.000 0.471 141 V N 0.511 120.177 119.914 -0.413 0.000 3.461 141 V HA 0.270 4.389 4.120 -0.002 0.000 0.267 141 V C 0.501 176.352 176.094 -0.405 0.000 1.186 141 V CA 0.524 62.460 62.300 -0.608 0.000 1.154 141 V CB 0.013 30.899 31.823 -1.563 0.000 0.802 141 V HN 0.473 nan 8.190 nan 0.000 0.474 142 S N -1.546 114.012 115.700 -0.236 0.000 2.535 142 S HA 0.549 5.018 4.470 -0.002 0.000 0.272 142 S C -0.196 174.412 174.600 0.012 0.000 1.149 142 S CA -0.116 58.056 58.200 -0.045 0.000 0.888 142 S CB 1.833 65.039 63.200 0.009 0.000 1.110 142 S HN 0.555 nan 8.310 nan 0.000 0.463 143 H N 2.390 121.450 119.070 -0.016 0.000 2.695 143 H HA 0.388 4.943 4.556 -0.002 0.000 0.267 143 H C 0.170 175.544 175.328 0.077 0.000 0.973 143 H CA 0.851 56.907 56.048 0.013 0.000 1.223 143 H CB 0.332 30.104 29.762 0.016 0.000 1.442 143 H HN 0.651 nan 8.280 nan 0.000 0.478 144 H N 2.031 121.092 119.070 -0.015 0.000 2.675 144 H HA 0.329 4.884 4.556 -0.002 0.000 0.258 144 H C -2.435 172.887 175.328 -0.010 0.000 1.271 144 H CA -2.096 53.920 56.048 -0.053 0.000 1.462 144 H CB 0.560 30.337 29.762 0.025 0.000 1.467 144 H HN 0.285 nan 8.280 nan 0.000 0.501 145 P HA 0.319 nan 4.420 nan 0.000 0.278 145 P C -2.920 174.301 177.300 -0.132 0.000 1.266 145 P CA -2.093 60.863 63.100 -0.239 0.000 0.807 145 P CB 1.100 32.664 31.700 -0.227 0.000 1.094 146 P HA 0.171 nan 4.420 nan 0.000 0.271 146 P C -0.863 176.402 177.300 -0.059 0.000 1.226 146 P CA 0.250 63.285 63.100 -0.108 0.000 0.765 146 P CB 0.490 32.117 31.700 -0.121 0.000 0.835 147 V N 3.905 123.778 119.914 -0.068 0.000 2.668 147 V HA 0.353 4.472 4.120 -0.002 0.000 0.304 147 V C -0.199 175.815 176.094 -0.133 0.000 1.071 147 V CA -0.396 61.874 62.300 -0.051 0.000 0.894 147 V CB 2.381 34.164 31.823 -0.067 0.000 1.008 147 V HN 0.376 nan 8.190 nan 0.000 0.425 148 T N 4.061 118.594 114.554 -0.035 0.000 2.797 148 T HA 0.790 5.139 4.350 -0.002 0.000 0.279 148 T C 0.008 174.697 174.700 -0.018 0.000 0.991 148 T CA -0.251 61.824 62.100 -0.042 0.000 0.979 148 T CB 1.721 70.625 68.868 0.060 0.000 0.943 148 T HN 0.970 nan 8.240 nan 0.000 0.444 149 A N 3.184 125.819 122.820 -0.309 0.000 2.337 149 A HA 1.000 5.319 4.320 -0.002 0.000 0.331 149 A C -0.913 176.335 177.584 -0.561 0.000 1.137 149 A CA -0.822 50.815 52.037 -0.667 0.000 0.807 149 A CB 0.686 18.878 19.000 -1.346 0.000 1.250 149 A HN 0.845 nan 8.150 nan 0.000 0.468 150 F N -1.168 118.600 119.950 -0.304 0.000 2.741 150 F HA 0.831 5.357 4.527 -0.002 0.000 0.313 150 F C -0.524 175.394 175.800 0.197 0.000 1.153 150 F CA -0.772 57.267 58.000 0.066 0.000 0.931 150 F CB 1.310 40.329 39.000 0.032 0.000 1.335 150 F HN 0.634 nan 8.300 nan 0.000 0.460 151 S N 1.049 116.905 115.700 0.260 0.000 2.543 151 S HA 0.789 5.258 4.470 -0.002 0.000 0.271 151 S C -1.778 172.832 174.600 0.016 0.000 1.148 151 S CA -0.515 57.661 58.200 -0.041 0.000 0.914 151 S CB 1.085 63.773 63.200 -0.854 0.000 1.096 151 S HN 0.718 nan 8.310 nan 0.000 0.471 152 I N 5.442 126.073 120.570 0.102 0.000 2.447 152 I HA 0.573 4.742 4.170 -0.002 0.000 0.287 152 I C -1.159 175.050 176.117 0.154 0.000 1.023 152 I CA -0.781 60.511 61.300 -0.014 0.000 1.083 152 I CB 1.443 39.396 38.000 -0.078 0.000 1.245 152 I HN 0.661 nan 8.210 nan 0.000 0.434 153 F N 4.052 124.021 119.950 0.032 0.000 2.601 153 F HA 0.547 5.073 4.527 -0.002 0.000 0.309 153 F C -0.854 175.021 175.800 0.124 0.000 1.089 153 F CA -0.901 57.158 58.000 0.099 0.000 0.940 153 F CB 1.374 40.400 39.000 0.042 0.000 1.273 153 F HN 0.276 nan 8.300 nan 0.000 0.450 154 N N 2.497 121.378 118.700 0.301 0.000 2.626 154 N HA 0.160 4.899 4.740 -0.002 0.000 0.249 154 N C -0.410 175.211 175.510 0.184 0.000 1.021 154 N CA -0.228 52.940 53.050 0.196 0.000 0.886 154 N CB 0.981 39.547 38.487 0.131 0.000 1.149 154 N HN 0.778 nan 8.380 nan 0.000 0.517 155 D N 2.292 122.837 120.400 0.241 0.000 2.144 155 D HA -0.169 4.469 4.640 -0.002 0.000 0.199 155 D C 1.577 177.940 176.300 0.105 0.000 0.984 155 D CA 1.110 55.218 54.000 0.180 0.000 0.834 155 D CB 0.424 41.348 40.800 0.207 0.000 0.955 155 D HN 0.604 nan 8.370 nan 0.000 0.465 156 K N 0.435 120.899 120.400 0.108 0.000 2.032 156 K HA -0.093 4.225 4.320 -0.002 0.000 0.209 156 K C 1.106 177.729 176.600 0.039 0.000 1.048 156 K CA 1.106 57.446 56.287 0.087 0.000 0.927 156 K CB 0.160 32.734 32.500 0.123 0.000 0.712 156 K HN 0.011 nan 8.250 nan 0.000 0.441 157 N N 0.775 119.469 118.700 -0.010 0.000 2.235 157 N HA 0.025 4.764 4.740 -0.002 0.000 0.209 157 N C -0.765 174.654 175.510 -0.150 0.000 1.122 157 N CA 0.165 53.138 53.050 -0.128 0.000 0.845 157 N CB 0.747 39.062 38.487 -0.286 0.000 1.004 157 N HN 0.144 nan 8.380 nan 0.000 0.499 158 K N 0.351 120.711 120.400 -0.067 0.000 3.148 158 K HA -0.128 4.191 4.320 -0.002 0.000 0.267 158 K C -1.019 175.511 176.600 -0.116 0.000 0.996 158 K CA 0.232 56.482 56.287 -0.061 0.000 0.737 158 K CB -1.402 31.060 32.500 -0.063 0.000 1.308 158 K HN -0.042 nan 8.250 nan 0.000 0.470 159 V N 1.778 121.609 119.914 -0.138 0.000 2.350 159 V HA 0.289 4.408 4.120 -0.002 0.000 0.285 159 V C 0.035 176.076 176.094 -0.089 0.000 1.014 159 V CA -0.423 61.718 62.300 -0.264 0.000 0.831 159 V CB 1.428 32.921 31.823 -0.550 0.000 1.000 159 V HN 0.275 nan 8.190 nan 0.000 0.433 160 K N 5.486 125.863 120.400 -0.039 0.000 2.422 160 K HA 0.870 5.189 4.320 -0.002 0.000 0.251 160 K C -1.505 175.163 176.600 0.113 0.000 0.933 160 K CA -0.841 55.529 56.287 0.138 0.000 0.798 160 K CB 3.167 35.756 32.500 0.148 0.000 1.238 160 K HN 0.533 nan 8.250 nan 0.000 0.428 161 L N 1.882 123.233 121.223 0.214 0.000 2.381 161 L HA 0.463 4.801 4.340 -0.002 0.000 0.268 161 L C -1.656 175.285 176.870 0.118 0.000 0.997 161 L CA -0.270 54.668 54.840 0.163 0.000 0.818 161 L CB 2.215 44.434 42.059 0.267 0.000 1.310 161 L HN 1.014 nan 8.230 nan 0.000 0.416 162 Q N 3.538 123.363 119.800 0.041 0.000 2.435 162 Q HA 0.882 5.221 4.340 -0.002 0.000 0.282 162 Q C -1.295 174.547 176.000 -0.264 0.000 1.020 162 Q CA -0.574 55.202 55.803 -0.045 0.000 0.820 162 Q CB 2.572 31.370 28.738 0.099 0.000 1.436 162 Q HN 0.907 nan 8.270 nan 0.000 0.395 163 G N 0.577 108.952 108.800 -0.708 0.000 2.342 163 G HA2 0.482 4.441 3.960 -0.002 0.000 0.297 163 G HA3 0.482 4.441 3.960 -0.002 0.000 0.297 163 G C -2.192 171.996 174.900 -1.187 0.000 1.313 163 G CA -0.181 44.406 45.100 -0.855 0.000 0.830 163 G HN 1.018 nan 8.290 nan 0.000 0.506 164 Y N -0.882 118.990 120.300 -0.713 0.000 2.625 164 Y HA 0.838 5.387 4.550 -0.002 0.000 0.338 164 Y C -1.119 174.817 175.900 0.061 0.000 1.123 164 Y CA -1.412 56.480 58.100 -0.346 0.000 1.046 164 Y CB 2.033 40.388 38.460 -0.175 0.000 1.299 164 Y HN 0.712 nan 8.280 nan 0.000 0.464 165 N N 1.766 120.627 118.700 0.269 0.000 2.264 165 N HA 0.375 5.114 4.740 -0.002 0.000 0.288 165 N C -2.202 173.453 175.510 0.242 0.000 1.094 165 N CA -0.343 52.839 53.050 0.220 0.000 0.817 165 N CB 2.922 41.605 38.487 0.326 0.000 1.604 165 N HN 0.963 nan 8.380 nan 0.000 0.473 166 Q N 2.933 122.874 119.800 0.236 0.000 2.391 166 Q HA 0.539 4.877 4.340 -0.002 0.000 0.279 166 Q C -1.409 174.734 176.000 0.238 0.000 1.028 166 Q CA -0.743 55.176 55.803 0.193 0.000 0.836 166 Q CB 2.119 30.971 28.738 0.191 0.000 1.414 166 Q HN 0.691 nan 8.270 nan 0.000 0.397 167 I N -1.500 119.157 120.570 0.146 0.000 3.042 167 I HA 0.678 4.847 4.170 -0.002 0.000 0.310 167 I C -1.518 174.668 176.117 0.115 0.000 1.117 167 I CA -1.060 60.365 61.300 0.209 0.000 1.003 167 I CB 2.572 40.646 38.000 0.124 0.000 1.228 167 I HN 0.428 nan 8.210 nan 0.000 0.443 168 K N 2.905 123.428 120.400 0.205 0.000 2.507 168 K HA 0.788 5.106 4.320 -0.002 0.000 0.252 168 K C -1.261 175.421 176.600 0.137 0.000 0.943 168 K CA -0.640 55.722 56.287 0.126 0.000 0.808 168 K CB 2.346 34.940 32.500 0.157 0.000 1.142 168 K HN 0.848 nan 8.250 nan 0.000 0.426 169 A N 1.530 124.415 122.820 0.108 0.000 2.380 169 A HA 0.842 5.160 4.320 -0.002 0.000 0.315 169 A C -0.775 176.899 177.584 0.149 0.000 1.101 169 A CA -0.637 51.437 52.037 0.062 0.000 0.771 169 A CB 1.454 20.438 19.000 -0.028 0.000 1.287 169 A HN 0.693 nan 8.150 nan 0.000 0.436 170 S N -0.203 115.505 115.700 0.013 0.000 2.570 170 S HA 0.801 5.270 4.470 -0.002 0.000 0.270 170 S C -1.230 173.293 174.600 -0.128 0.000 1.149 170 S CA -0.619 57.664 58.200 0.139 0.000 0.837 170 S CB 0.735 64.039 63.200 0.173 0.000 1.124 170 S HN 0.518 nan 8.310 nan 0.000 0.465 171 F N 1.856 121.830 119.950 0.039 0.000 2.422 171 F HA 0.614 5.140 4.527 -0.002 0.000 0.333 171 F C 1.385 177.188 175.800 0.004 0.000 1.095 171 F CA -0.254 57.723 58.000 -0.038 0.000 1.038 171 F CB 2.075 41.000 39.000 -0.125 0.000 1.156 171 F HN 0.867 nan 8.300 nan 0.000 0.483 172 T N -1.224 113.424 114.554 0.157 0.000 2.824 172 T HA 0.283 4.632 4.350 -0.002 0.000 0.277 172 T C 1.029 175.788 174.700 0.098 0.000 0.975 172 T CA -0.793 61.365 62.100 0.097 0.000 0.966 172 T CB 1.018 69.915 68.868 0.049 0.000 1.054 172 T HN 0.626 nan 8.240 nan 0.000 0.533 173 K N 0.443 120.879 120.400 0.060 0.000 2.147 173 K HA -0.065 4.254 4.320 -0.002 0.000 0.205 173 K C 2.336 178.958 176.600 0.036 0.000 1.049 173 K CA 1.416 57.728 56.287 0.041 0.000 0.936 173 K CB -0.246 32.271 32.500 0.027 0.000 0.722 173 K HN 0.748 nan 8.250 nan 0.000 0.446 174 S N 0.797 116.523 115.700 0.043 0.000 2.650 174 S HA 0.084 4.553 4.470 -0.002 0.000 0.219 174 S C 0.809 175.449 174.600 0.068 0.000 0.960 174 S CA 0.038 58.264 58.200 0.045 0.000 0.925 174 S CB -0.555 62.666 63.200 0.035 0.000 0.775 174 S HN 0.364 nan 8.310 nan 0.000 0.525 175 L N -1.483 119.794 121.223 0.091 0.000 4.351 175 L HA -0.146 4.193 4.340 -0.002 0.000 0.410 175 L C 0.095 177.089 176.870 0.207 0.000 1.150 175 L CA 0.210 55.140 54.840 0.149 0.000 0.961 175 L CB -2.114 39.999 42.059 0.089 0.000 2.130 175 L HN 0.487 nan 8.230 nan 0.000 0.787 176 M N 1.196 120.875 119.600 0.133 0.000 2.216 176 M HA 0.495 4.974 4.480 -0.002 0.000 0.356 176 M C -0.268 176.022 176.300 -0.018 0.000 1.205 176 M CA -0.087 55.255 55.300 0.070 0.000 1.122 176 M CB 1.222 33.837 32.600 0.026 0.000 1.571 176 M HN 0.163 nan 8.290 nan 0.000 0.464 177 L N 5.652 126.792 121.223 -0.138 0.000 2.268 177 L HA 0.446 4.785 4.340 -0.002 0.000 0.289 177 L C -0.686 176.050 176.870 -0.223 0.000 1.064 177 L CA 0.449 55.006 54.840 -0.471 0.000 0.824 177 L CB 0.510 42.213 42.059 -0.593 0.000 1.202 177 L HN 0.766 nan 8.230 nan 0.000 0.433 178 T N 4.574 119.016 114.554 -0.188 0.000 2.832 178 T HA 0.479 4.828 4.350 -0.002 0.000 0.296 178 T C -0.344 174.320 174.700 -0.061 0.000 0.968 178 T CA -0.231 61.834 62.100 -0.058 0.000 1.107 178 T CB 0.890 69.745 68.868 -0.021 0.000 0.916 178 T HN 0.358 nan 8.240 nan 0.000 0.517 179 V N 4.931 124.834 119.914 -0.018 0.000 2.483 179 V HA 0.396 4.515 4.120 -0.002 0.000 0.297 179 V C -0.164 175.947 176.094 0.028 0.000 1.027 179 V CA -0.958 61.342 62.300 0.000 0.000 0.855 179 V CB 1.763 33.573 31.823 -0.022 0.000 0.995 179 V HN 0.748 nan 8.190 nan 0.000 0.424 180 K N 4.272 124.724 120.400 0.088 0.000 2.265 180 K HA 0.541 4.860 4.320 -0.002 0.000 0.267 180 K C -0.545 176.131 176.600 0.126 0.000 0.994 180 K CA -0.562 55.760 56.287 0.059 0.000 0.860 180 K CB 1.988 34.540 32.500 0.087 0.000 1.099 180 K HN 0.643 nan 8.250 nan 0.000 0.448 181 Q N 2.036 121.847 119.800 0.019 0.000 2.259 181 Q HA 0.385 4.724 4.340 -0.002 0.000 0.246 181 Q C -0.821 175.171 176.000 -0.013 0.000 0.920 181 Q CA -0.317 55.554 55.803 0.115 0.000 0.895 181 Q CB 0.921 29.713 28.738 0.089 0.000 1.220 181 Q HN 0.344 nan 8.270 nan 0.000 0.439 182 F N -0.341 119.655 119.950 0.077 0.000 2.563 182 F HA 0.696 5.222 4.527 -0.002 0.000 0.316 182 F C 0.648 176.428 175.800 -0.032 0.000 1.076 182 F CA 0.015 58.065 58.000 0.083 0.000 0.921 182 F CB 2.343 41.424 39.000 0.136 0.000 1.209 182 F HN 0.743 nan 8.300 nan 0.000 0.462 183 G N 1.433 110.249 108.800 0.027 0.000 2.434 183 G HA2 0.316 4.275 3.960 -0.002 0.000 0.671 183 G HA3 0.316 4.275 3.960 -0.002 0.000 0.671 183 G C -1.832 172.880 174.900 -0.313 0.000 1.280 183 G CA -0.653 44.070 45.100 -0.629 0.000 0.975 183 G HN 1.375 nan 8.290 nan 0.000 0.510 184 H N -2.690 116.113 119.070 -0.445 0.000 2.981 184 H HA 0.819 5.374 4.556 -0.002 0.000 0.327 184 H C -1.320 173.899 175.328 -0.181 0.000 1.342 184 H CA -0.132 55.812 56.048 -0.172 0.000 1.123 184 H CB 1.364 31.046 29.762 -0.132 0.000 1.851 184 H HN 0.841 nan 8.280 nan 0.000 0.531 185 T N 1.852 116.450 114.554 0.072 0.000 2.886 185 T HA 0.475 4.824 4.350 -0.002 0.000 0.292 185 T C -0.134 174.617 174.700 0.084 0.000 1.012 185 T CA -0.701 61.359 62.100 -0.067 0.000 0.982 185 T CB 1.534 70.185 68.868 -0.361 0.000 1.018 185 T HN 0.408 nan 8.240 nan 0.000 0.451 186 M N 3.167 122.809 119.600 0.071 0.000 2.311 186 M HA 0.575 5.054 4.480 -0.002 0.000 0.325 186 M C -1.356 175.004 176.300 0.099 0.000 1.061 186 M CA -0.981 54.394 55.300 0.126 0.000 0.957 186 M CB 2.075 34.756 32.600 0.136 0.000 1.646 186 M HN 0.345 nan 8.290 nan 0.000 0.434 187 L N 3.345 124.641 121.223 0.123 0.000 2.325 187 L HA 0.548 4.887 4.340 -0.002 0.000 0.281 187 L C -1.608 175.297 176.870 0.059 0.000 1.004 187 L CA 0.029 54.887 54.840 0.030 0.000 0.823 187 L CB 1.468 43.472 42.059 -0.092 0.000 1.236 187 L HN 0.553 nan 8.230 nan 0.000 0.415 188 D N 5.866 126.260 120.400 -0.009 0.000 2.256 188 D HA 0.499 5.137 4.640 -0.002 0.000 0.240 188 D C -0.663 175.583 176.300 -0.090 0.000 1.062 188 D CA -0.018 53.981 54.000 -0.002 0.000 0.832 188 D CB 1.676 42.476 40.800 0.001 0.000 1.135 188 D HN 0.293 nan 8.370 nan 0.000 0.484 189 I N 3.644 124.180 120.570 -0.056 0.000 2.428 189 I HA 0.228 4.397 4.170 -0.002 0.000 0.279 189 I C 0.909 176.971 176.117 -0.090 0.000 1.040 189 I CA -0.407 60.808 61.300 -0.141 0.000 1.171 189 I CB 0.115 38.038 38.000 -0.129 0.000 1.312 189 I HN 0.558 nan 8.210 nan 0.000 0.470 190 K N 3.011 123.348 120.400 -0.105 0.000 1.751 190 K HA -0.250 4.069 4.320 -0.002 0.000 0.134 190 K C 0.215 176.786 176.600 -0.048 0.000 1.167 190 K CA 1.973 58.215 56.287 -0.074 0.000 0.330 190 K CB -0.526 31.927 32.500 -0.079 0.000 0.663 190 K HN 0.533 nan 8.250 nan 0.000 0.817 191 D N 1.644 122.019 120.400 -0.042 0.000 2.328 191 D HA 0.032 4.671 4.640 -0.002 0.000 0.221 191 D C -0.166 176.109 176.300 -0.042 0.000 1.072 191 D CA 0.403 54.381 54.000 -0.037 0.000 0.850 191 D CB 0.226 41.005 40.800 -0.035 0.000 0.922 191 D HN 0.242 nan 8.370 nan 0.000 0.516 192 E N 0.987 121.167 120.200 -0.033 0.000 2.175 192 E HA 0.289 4.637 4.350 -0.002 0.000 0.278 192 E C -0.582 176.002 176.600 -0.027 0.000 0.969 192 E CA -0.433 55.938 56.400 -0.049 0.000 0.796 192 E CB 1.019 30.721 29.700 0.004 0.000 1.104 192 E HN -0.059 nan 8.360 nan 0.000 0.395 193 S N 2.970 118.582 115.700 -0.147 0.000 2.568 193 S HA 0.583 5.052 4.470 -0.002 0.000 0.302 193 S C -1.136 173.285 174.600 -0.298 0.000 1.082 193 S CA -0.728 57.424 58.200 -0.080 0.000 1.009 193 S CB 0.877 64.049 63.200 -0.047 0.000 1.069 193 S HN 0.423 nan 8.310 nan 0.000 0.500 194 Y N 0.257 120.556 120.300 -0.001 0.000 2.421 194 Y HA 0.610 5.159 4.550 -0.002 0.000 0.339 194 Y C -0.796 175.142 175.900 0.063 0.000 0.996 194 Y CA -1.059 57.059 58.100 0.030 0.000 1.046 194 Y CB 1.810 40.297 38.460 0.045 0.000 1.226 194 Y HN 0.738 nan 8.280 nan 0.000 0.445 195 L N 4.374 125.704 121.223 0.177 0.000 2.287 195 L HA 0.814 5.152 4.340 -0.002 0.000 0.287 195 L C -1.343 175.635 176.870 0.180 0.000 1.022 195 L CA -0.643 54.297 54.840 0.166 0.000 0.814 195 L CB 1.050 43.169 42.059 0.099 0.000 1.217 195 L HN 0.430 nan 8.230 nan 0.000 0.420 196 V N 3.436 123.470 119.914 0.200 0.000 2.495 196 V HA 0.641 4.760 4.120 -0.002 0.000 0.298 196 V C -0.032 176.189 176.094 0.211 0.000 1.031 196 V CA -0.404 61.993 62.300 0.161 0.000 0.871 196 V CB 1.955 33.918 31.823 0.233 0.000 0.988 196 V HN 0.864 nan 8.190 nan 0.000 0.432 197 T N 3.171 117.828 114.554 0.172 0.000 2.792 197 T HA 0.637 4.986 4.350 -0.002 0.000 0.280 197 T C -2.853 171.972 174.700 0.208 0.000 0.990 197 T CA -2.398 59.831 62.100 0.214 0.000 0.960 197 T CB 1.862 70.866 68.868 0.227 0.000 0.939 197 T HN 0.376 nan 8.240 nan 0.000 0.439 198 P HA 0.320 nan 4.420 nan 0.000 0.272 198 P C -2.457 174.913 177.300 0.117 0.000 1.223 198 P CA -1.300 61.949 63.100 0.248 0.000 0.784 198 P CB 0.046 31.905 31.700 0.265 0.000 0.923 199 P HA 0.377 nan 4.420 nan 0.000 0.283 199 P C -2.729 174.498 177.300 -0.122 0.000 1.271 199 P CA -2.523 60.553 63.100 -0.040 0.000 0.841 199 P CB 0.506 32.152 31.700 -0.090 0.000 1.122 200 P HA 0.320 nan 4.420 nan 0.000 0.277 200 P C -0.747 176.457 177.300 -0.161 0.000 1.271 200 P CA -0.046 62.999 63.100 -0.092 0.000 0.795 200 P CB 0.603 32.276 31.700 -0.045 0.000 1.101 201 L N -3.166 117.985 121.223 -0.119 0.000 2.892 201 L HA 0.661 5.000 4.340 -0.002 0.000 0.269 201 L C -1.107 175.742 176.870 -0.035 0.000 1.058 201 L CA -0.797 53.938 54.840 -0.175 0.000 0.923 201 L CB 1.482 43.316 42.059 -0.374 0.000 1.518 201 L HN 0.577 nan 8.230 nan 0.000 0.402 202 H N -0.663 118.325 119.070 -0.135 0.000 2.961 202 H HA 0.748 5.302 4.556 -0.002 0.000 0.371 202 H C -1.674 173.573 175.328 -0.136 0.000 1.190 202 H CA -1.017 54.963 56.048 -0.113 0.000 1.138 202 H CB 1.995 31.719 29.762 -0.063 0.000 1.816 202 H HN 0.611 nan 8.280 nan 0.000 0.551 203 I N 2.527 123.049 120.570 -0.081 0.000 2.339 203 I HA 0.149 4.318 4.170 -0.002 0.000 0.290 203 I C 0.422 176.448 176.117 -0.152 0.000 0.994 203 I CA -0.158 61.045 61.300 -0.162 0.000 1.191 203 I CB 1.423 39.372 38.000 -0.086 0.000 1.343 203 I HN 0.631 nan 8.210 nan 0.000 0.458 204 E N 3.840 123.795 120.200 -0.409 0.000 2.390 204 E HA 0.758 5.107 4.350 -0.002 0.000 0.249 204 E C 0.612 176.990 176.600 -0.371 0.000 0.981 204 E CA -0.932 55.266 56.400 -0.336 0.000 0.860 204 E CB 0.939 30.446 29.700 -0.321 0.000 1.278 204 E HN 0.656 nan 8.360 nan 0.000 0.416 205 G N -0.005 108.731 108.800 -0.105 0.000 2.148 205 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.254 205 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.254 205 G C 0.632 175.647 174.900 0.193 0.000 0.981 205 G CA 0.320 45.477 45.100 0.093 0.000 0.670 205 G HN 0.416 nan 8.290 nan 0.000 0.528 206 I N -0.205 120.506 120.570 0.235 0.000 2.252 206 I HA -0.049 4.120 4.170 -0.002 0.000 0.245 206 I C 2.726 179.197 176.117 0.591 0.000 1.102 206 I CA 1.672 63.245 61.300 0.456 0.000 1.385 206 I CB -1.021 37.213 38.000 0.391 0.000 1.064 206 I HN 0.348 nan 8.210 nan 0.000 0.414 207 L N 1.480 122.930 121.223 0.380 0.000 2.042 207 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 207 L C 2.184 179.292 176.870 0.397 0.000 1.076 207 L CA 1.790 56.859 54.840 0.380 0.000 0.749 207 L CB -0.522 41.668 42.059 0.218 0.000 0.893 207 L HN 0.202 nan 8.230 nan 0.000 0.432 208 V N -2.547 117.513 119.914 0.244 0.000 3.646 208 V HA 0.471 4.590 4.120 -0.002 0.000 0.277 208 V C 1.350 177.413 176.094 -0.051 0.000 1.274 208 V CA 0.145 62.510 62.300 0.109 0.000 1.164 208 V CB -1.455 30.422 31.823 0.090 0.000 0.926 208 V HN 0.687 nan 8.190 nan 0.000 0.442 209 A N -0.442 122.296 122.820 -0.136 0.000 2.822 209 A HA -0.193 4.126 4.320 -0.002 0.000 0.287 209 A C 0.749 178.205 177.584 -0.213 0.000 1.479 209 A CA 1.075 52.700 52.037 -0.686 0.000 0.779 209 A CB -2.150 16.093 19.000 -1.263 0.000 1.022 209 A HN 1.609 nan 8.150 nan 0.000 0.532 210 S N -0.307 115.401 115.700 0.012 0.000 2.317 210 S HA 0.554 5.023 4.470 -0.002 0.000 0.144 210 S C -2.769 171.955 174.600 0.206 0.000 1.660 210 S CA -0.814 57.445 58.200 0.098 0.000 1.273 210 S CB 0.416 63.668 63.200 0.086 0.000 1.330 210 S HN 0.288 nan 8.310 nan 0.000 0.395 211 P HA 0.430 nan 4.420 nan 0.000 0.269 211 P C -0.795 176.651 177.300 0.243 0.000 1.209 211 P CA -0.103 63.097 63.100 0.166 0.000 0.776 211 P CB 0.202 32.005 31.700 0.171 0.000 0.876 212 F N -0.353 119.639 119.950 0.069 0.000 2.678 212 F HA 0.590 5.115 4.527 -0.002 0.000 0.308 212 F C -1.693 174.113 175.800 0.010 0.000 1.118 212 F CA -1.477 56.546 58.000 0.038 0.000 0.959 212 F CB 0.467 39.482 39.000 0.024 0.000 1.305 212 F HN -0.032 nan 8.300 nan 0.000 0.443 213 V N 1.908 121.963 119.914 0.235 0.000 2.607 213 V HA 0.572 4.690 4.120 -0.002 0.000 0.289 213 V C -0.637 175.512 176.094 0.092 0.000 1.053 213 V CA -0.095 62.235 62.300 0.049 0.000 0.996 213 V CB 1.296 33.162 31.823 0.072 0.000 0.995 213 V HN 0.779 nan 8.190 nan 0.000 0.476 214 E N 3.490 123.553 120.200 -0.228 0.000 2.263 214 E HA 0.544 4.893 4.350 -0.002 0.000 0.268 214 E C -1.259 175.093 176.600 -0.413 0.000 0.884 214 E CA -0.459 55.813 56.400 -0.212 0.000 0.766 214 E CB 1.437 30.950 29.700 -0.311 0.000 1.196 214 E HN 0.541 nan 8.360 nan 0.000 0.416 215 L N 3.513 124.577 121.223 -0.264 0.000 2.421 215 L HA 0.597 4.936 4.340 -0.002 0.000 0.263 215 L C 0.766 177.517 176.870 -0.198 0.000 1.122 215 L CA -0.451 54.108 54.840 -0.468 0.000 0.804 215 L CB 0.925 42.383 42.059 -1.002 0.000 1.150 215 L HN 0.680 nan 8.230 nan 0.000 0.457 216 E N -0.007 120.102 120.200 -0.151 0.000 2.421 216 E HA 0.647 4.996 4.350 -0.002 0.000 0.265 216 E C 0.041 176.687 176.600 0.076 0.000 0.990 216 E CA -0.514 55.865 56.400 -0.036 0.000 0.874 216 E CB 1.178 30.822 29.700 -0.094 0.000 1.646 216 E HN 0.658 nan 8.360 nan 0.000 0.451 217 G N 0.665 109.500 108.800 0.058 0.000 2.566 217 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.280 217 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.280 217 G C -0.742 174.206 174.900 0.079 0.000 1.225 217 G CA 0.586 45.719 45.100 0.055 0.000 0.966 217 G HN 0.638 nan 8.290 nan 0.000 0.560 218 K N -0.854 119.545 120.400 -0.000 0.000 2.482 218 K HA 0.719 5.038 4.320 -0.002 0.000 0.257 218 K C -0.957 175.539 176.600 -0.173 0.000 0.969 218 K CA -0.611 55.593 56.287 -0.139 0.000 0.842 218 K CB 2.286 34.567 32.500 -0.365 0.000 1.359 218 K HN 0.485 nan 8.250 nan 0.000 0.441 219 S N 0.480 116.049 115.700 -0.218 0.000 2.542 219 S HA 0.570 5.039 4.470 -0.002 0.000 0.293 219 S C -1.584 172.793 174.600 -0.373 0.000 1.089 219 S CA -0.667 57.446 58.200 -0.147 0.000 0.961 219 S CB 0.627 63.958 63.200 0.217 0.000 1.062 219 S HN 0.410 nan 8.310 nan 0.000 0.483 220 Y N 1.182 121.465 120.300 -0.030 0.000 2.524 220 Y HA 0.656 5.205 4.550 -0.002 0.000 0.344 220 Y C -0.050 175.797 175.900 -0.087 0.000 1.012 220 Y CA -1.006 57.071 58.100 -0.040 0.000 1.068 220 Y CB 1.382 39.838 38.460 -0.007 0.000 1.249 220 Y HN 0.409 nan 8.280 nan 0.000 0.468 221 I N 2.692 123.348 120.570 0.143 0.000 2.521 221 I HA 0.194 4.363 4.170 -0.002 0.000 0.277 221 I C -1.147 175.067 176.117 0.162 0.000 1.054 221 I CA -0.625 60.745 61.300 0.117 0.000 1.117 221 I CB 1.601 39.652 38.000 0.086 0.000 1.217 221 I HN 0.483 nan 8.210 nan 0.000 0.469 222 Q N 4.639 124.508 119.800 0.116 0.000 2.314 222 Q HA 0.446 4.785 4.340 -0.002 0.000 0.259 222 Q C -0.646 175.327 176.000 -0.045 0.000 0.951 222 Q CA -0.027 55.793 55.803 0.027 0.000 0.909 222 Q CB 1.850 30.562 28.738 -0.043 0.000 1.236 222 Q HN 0.617 nan 8.270 nan 0.000 0.444 223 S N 1.790 117.404 115.700 -0.144 0.000 2.651 223 S HA 0.380 4.849 4.470 -0.002 0.000 0.291 223 S C 0.680 175.090 174.600 -0.318 0.000 1.141 223 S CA -0.009 57.913 58.200 -0.464 0.000 1.027 223 S CB 0.866 63.672 63.200 -0.657 0.000 1.043 223 S HN 0.792 nan 8.310 nan 0.000 0.530 224 S N 1.406 116.888 115.700 -0.363 0.000 2.507 224 S HA -0.091 4.378 4.470 -0.002 0.000 0.235 224 S C 1.608 176.102 174.600 -0.176 0.000 0.988 224 S CA 1.199 59.268 58.200 -0.218 0.000 0.944 224 S CB -1.046 62.039 63.200 -0.190 0.000 0.762 224 S HN 0.912 nan 8.310 nan 0.000 0.526 225 T N -2.698 111.733 114.554 -0.205 0.000 3.118 225 T HA 0.447 4.796 4.350 -0.002 0.000 0.260 225 T C 1.730 176.378 174.700 -0.085 0.000 1.139 225 T CA 0.874 62.899 62.100 -0.126 0.000 1.085 225 T CB -0.404 68.400 68.868 -0.107 0.000 0.934 225 T HN 0.991 nan 8.240 nan 0.000 0.518 226 G N 1.276 110.019 108.800 -0.095 0.000 2.317 226 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.227 226 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.227 226 G C 0.046 174.931 174.900 -0.026 0.000 1.042 226 G CA -0.109 44.955 45.100 -0.059 0.000 0.623 226 G HN 0.617 nan 8.290 nan 0.000 0.509 227 L N 0.923 122.142 121.223 -0.007 0.000 2.514 227 L HA 0.478 4.817 4.340 -0.002 0.000 0.280 227 L C 0.383 177.296 176.870 0.072 0.000 1.223 227 L CA -0.099 54.773 54.840 0.054 0.000 0.864 227 L CB 0.765 42.871 42.059 0.079 0.000 1.118 227 L HN 0.394 nan 8.230 nan 0.000 0.494 228 L N 3.836 125.138 121.223 0.133 0.000 2.431 228 L HA 0.491 4.829 4.340 -0.002 0.000 0.266 228 L C -1.029 175.982 176.870 0.235 0.000 0.978 228 L CA -0.159 54.777 54.840 0.159 0.000 0.822 228 L CB 1.801 43.932 42.059 0.121 0.000 1.310 228 L HN 0.682 nan 8.230 nan 0.000 0.409 229 C N 4.998 124.425 119.300 0.211 0.000 2.351 229 C HA 0.858 5.317 4.460 -0.002 0.000 0.326 229 C C -0.645 174.478 174.990 0.221 0.000 1.272 229 C CA -0.408 58.724 59.018 0.190 0.000 1.650 229 C CB 0.811 28.628 27.740 0.129 0.000 2.257 229 C HN 0.637 nan 8.230 nan 0.000 0.505 230 V N 7.775 127.831 119.914 0.237 0.000 2.350 230 V HA 0.455 4.574 4.120 -0.002 0.000 0.285 230 V C -0.385 175.731 176.094 0.038 0.000 1.014 230 V CA -0.222 62.192 62.300 0.189 0.000 0.831 230 V CB 1.130 33.135 31.823 0.302 0.000 1.000 230 V HN 0.716 nan 8.190 nan 0.000 0.433 231 I N 4.428 124.938 120.570 -0.100 0.000 2.339 231 I HA 0.418 4.587 4.170 -0.002 0.000 0.290 231 I C 0.271 176.140 176.117 -0.413 0.000 0.994 231 I CA -0.036 61.138 61.300 -0.211 0.000 1.191 231 I CB 1.362 39.224 38.000 -0.231 0.000 1.343 231 I HN 0.567 nan 8.210 nan 0.000 0.458 232 E N 5.765 125.758 120.200 -0.345 0.000 2.166 232 E HA 0.519 4.868 4.350 -0.002 0.000 0.275 232 E C -1.269 175.116 176.600 -0.358 0.000 0.941 232 E CA -0.563 55.668 56.400 -0.282 0.000 0.784 232 E CB 1.616 31.257 29.700 -0.098 0.000 1.115 232 E HN 0.302 nan 8.360 nan 0.000 0.399 233 F N 1.148 121.139 119.950 0.068 0.000 2.450 233 F HA 0.486 5.012 4.527 -0.002 0.000 0.332 233 F C 0.729 176.559 175.800 0.050 0.000 1.093 233 F CA -0.355 57.707 58.000 0.104 0.000 1.003 233 F CB 2.014 41.023 39.000 0.016 0.000 1.151 233 F HN 0.321 nan 8.300 nan 0.000 0.474 234 S N 0.524 116.400 115.700 0.293 0.000 2.790 234 S HA 0.935 5.404 4.470 -0.002 0.000 0.292 234 S C -0.594 174.118 174.600 0.186 0.000 1.197 234 S CA -0.001 58.297 58.200 0.163 0.000 0.851 234 S CB 1.652 64.979 63.200 0.212 0.000 1.217 234 S HN 1.152 nan 8.310 nan 0.000 0.526 235 G N 0.478 109.403 108.800 0.209 0.000 2.335 235 G HA2 0.332 4.291 3.960 -0.002 0.000 0.291 235 G HA3 0.332 4.291 3.960 -0.002 0.000 0.291 235 G C -1.865 173.193 174.900 0.264 0.000 1.261 235 G CA -0.958 44.264 45.100 0.203 0.000 0.871 235 G HN 0.766 nan 8.290 nan 0.000 0.491 236 R N -0.195 120.437 120.500 0.220 0.000 2.623 236 R HA 0.394 4.733 4.340 -0.002 0.000 0.271 236 R C 1.428 177.901 176.300 0.288 0.000 1.043 236 R CA 1.163 57.383 56.100 0.200 0.000 1.083 236 R CB 0.444 30.835 30.300 0.152 0.000 0.974 236 R HN 2.004 nan 8.270 nan 0.000 0.436 237 G N 0.632 109.538 108.800 0.178 0.000 2.234 237 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.260 237 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.260 237 G C -0.335 174.543 174.900 -0.036 0.000 0.987 237 G CA 0.220 45.373 45.100 0.089 0.000 0.625 237 G HN 0.560 nan 8.290 nan 0.000 0.532 238 Y N -1.845 118.524 120.300 0.116 0.000 2.732 238 Y HA 0.677 5.225 4.550 -0.002 0.000 0.327 238 Y C 1.375 177.372 175.900 0.162 0.000 1.162 238 Y CA -0.753 57.438 58.100 0.151 0.000 1.238 238 Y CB -0.078 38.494 38.460 0.187 0.000 1.443 238 Y HN -0.088 nan 8.280 nan 0.000 0.584 239 F N 0.217 120.312 119.950 0.243 0.000 2.087 239 F HA -0.305 4.221 4.527 -0.002 0.000 0.299 239 F C 2.518 178.381 175.800 0.104 0.000 1.100 239 F CA 2.471 60.552 58.000 0.135 0.000 1.226 239 F CB -0.478 38.599 39.000 0.129 0.000 0.983 239 F HN 0.401 nan 8.300 nan 0.000 0.479 240 S N -0.930 114.912 115.700 0.237 0.000 2.406 240 S HA 0.118 4.587 4.470 -0.002 0.000 0.224 240 S C 1.713 176.340 174.600 0.046 0.000 1.030 240 S CA 1.144 59.406 58.200 0.103 0.000 0.958 240 S CB -0.672 62.610 63.200 0.138 0.000 0.811 240 S HN 0.814 nan 8.310 nan 0.000 0.489 241 G N 1.037 109.897 108.800 0.099 0.000 2.162 241 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.260 241 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.260 241 G C -0.283 174.647 174.900 0.052 0.000 0.976 241 G CA 0.432 45.574 45.100 0.069 0.000 0.655 241 G HN 0.483 nan 8.290 nan 0.000 0.533 242 K N 0.797 121.229 120.400 0.054 0.000 2.339 242 K HA 0.398 4.717 4.320 -0.002 0.000 0.264 242 K C 0.393 177.003 176.600 0.015 0.000 0.986 242 K CA -0.932 55.365 56.287 0.016 0.000 0.866 242 K CB 1.752 34.250 32.500 -0.003 0.000 1.103 242 K HN 0.406 nan 8.250 nan 0.000 0.441 243 K N 2.413 122.801 120.400 -0.019 0.000 2.569 243 K HA -0.160 4.159 4.320 -0.002 0.000 0.280 243 K C -0.234 176.278 176.600 -0.147 0.000 0.984 243 K CA 0.781 57.032 56.287 -0.060 0.000 1.064 243 K CB -0.122 32.304 32.500 -0.123 0.000 0.866 243 K HN 0.706 nan 8.250 nan 0.000 0.492 244 N N 1.676 120.280 118.700 -0.160 0.000 2.714 244 N HA -0.199 4.540 4.740 -0.002 0.000 0.252 244 N C -1.137 174.213 175.510 -0.266 0.000 1.014 244 N CA 0.375 53.168 53.050 -0.429 0.000 0.735 244 N CB -0.520 37.217 38.487 -1.250 0.000 0.924 244 N HN 0.394 nan 8.380 nan 0.000 0.540 245 S N 0.143 115.912 115.700 0.115 0.000 2.672 245 S HA 0.808 5.277 4.470 -0.002 0.000 0.276 245 S C -0.197 174.696 174.600 0.489 0.000 1.207 245 S CA -0.607 57.718 58.200 0.209 0.000 1.002 245 S CB 1.163 64.415 63.200 0.086 0.000 0.998 245 S HN 0.402 nan 8.310 nan 0.000 0.542 246 F N -0.753 119.318 119.950 0.202 0.000 2.713 246 F HA 0.784 5.310 4.527 -0.002 0.000 0.311 246 F C -1.275 174.522 175.800 -0.005 0.000 1.141 246 F CA -1.123 56.924 58.000 0.078 0.000 0.939 246 F CB 1.478 40.531 39.000 0.088 0.000 1.325 246 F HN 0.445 nan 8.300 nan 0.000 0.453 247 K N 1.874 122.237 120.400 -0.063 0.000 2.565 247 K HA 0.809 5.127 4.320 -0.002 0.000 0.249 247 K C -1.904 174.718 176.600 0.037 0.000 0.958 247 K CA -0.748 55.455 56.287 -0.140 0.000 0.806 247 K CB 2.024 34.469 32.500 -0.092 0.000 1.194 247 K HN 1.129 nan 8.250 nan 0.000 0.434 248 A N 4.251 127.117 122.820 0.076 0.000 2.355 248 A HA 0.710 5.029 4.320 -0.002 0.000 0.317 248 A C -1.040 176.540 177.584 -0.006 0.000 1.094 248 A CA -0.809 51.275 52.037 0.078 0.000 0.764 248 A CB 1.057 20.149 19.000 0.154 0.000 1.230 248 A HN 0.779 nan 8.150 nan 0.000 0.448 249 R N 1.542 122.039 120.500 -0.006 0.000 2.621 249 R HA 0.596 4.935 4.340 -0.002 0.000 0.292 249 R C -1.349 174.825 176.300 -0.210 0.000 0.969 249 R CA -0.488 55.520 56.100 -0.153 0.000 0.887 249 R CB 2.142 32.320 30.300 -0.203 0.000 1.180 249 R HN 0.683 nan 8.270 nan 0.000 0.450 250 I N 3.401 123.809 120.570 -0.269 0.000 2.354 250 I HA 0.339 4.508 4.170 -0.002 0.000 0.292 250 I C -0.814 175.117 176.117 -0.309 0.000 0.989 250 I CA -0.642 60.583 61.300 -0.124 0.000 1.188 250 I CB 0.878 38.910 38.000 0.053 0.000 1.342 250 I HN 0.437 nan 8.210 nan 0.000 0.457 251 Y N 4.404 124.752 120.300 0.080 0.000 2.549 251 Y HA 0.364 4.913 4.550 -0.002 0.000 0.339 251 Y C 1.119 177.046 175.900 0.045 0.000 1.053 251 Y CA -0.925 57.206 58.100 0.053 0.000 1.105 251 Y CB 1.315 39.795 38.460 0.033 0.000 1.258 251 Y HN 0.375 nan 8.280 nan 0.000 0.478 252 K N 0.358 120.873 120.400 0.192 0.000 2.147 252 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 252 K C -0.729 175.922 176.600 0.085 0.000 1.049 252 K CA 1.809 58.160 56.287 0.107 0.000 0.936 252 K CB -0.161 32.383 32.500 0.074 0.000 0.722 252 K HN 0.824 nan 8.250 nan 0.000 0.446 253 D N -3.275 117.184 120.400 0.098 0.000 2.710 253 D HA -0.033 4.606 4.640 -0.002 0.000 0.276 253 D C 0.391 176.688 176.300 -0.005 0.000 1.267 253 D CA -0.334 53.685 54.000 0.032 0.000 0.772 253 D CB 0.645 41.443 40.800 -0.003 0.000 1.299 253 D HN -0.145 nan 8.370 nan 0.000 0.421 254 S N -0.027 115.638 115.700 -0.058 0.000 2.400 254 S HA -0.272 4.197 4.470 -0.002 0.000 0.232 254 S C 1.353 175.864 174.600 -0.148 0.000 1.025 254 S CA 1.107 59.234 58.200 -0.123 0.000 0.993 254 S CB -0.532 62.583 63.200 -0.143 0.000 0.808 254 S HN 0.506 nan 8.310 nan 0.000 0.478 255 K N 1.148 121.486 120.400 -0.103 0.000 2.026 255 K HA -0.093 4.226 4.320 -0.002 0.000 0.208 255 K C 1.819 178.350 176.600 -0.116 0.000 1.048 255 K CA 1.715 57.944 56.287 -0.096 0.000 0.929 255 K CB -0.410 32.054 32.500 -0.060 0.000 0.713 255 K HN 0.320 nan 8.250 nan 0.000 0.439 256 D N 0.358 120.705 120.400 -0.089 0.000 2.218 256 D HA -0.120 4.519 4.640 -0.002 0.000 0.204 256 D C 1.866 177.965 176.300 -0.336 0.000 0.976 256 D CA 1.269 55.229 54.000 -0.066 0.000 0.853 256 D CB -0.119 40.745 40.800 0.106 0.000 0.939 256 D HN 0.178 nan 8.370 nan 0.000 0.481 257 S N -0.094 115.198 115.700 -0.679 0.000 2.500 257 S HA -0.122 4.347 4.470 -0.002 0.000 0.239 257 S C 1.561 175.764 174.600 -0.662 0.000 0.989 257 S CA 0.561 57.936 58.200 -1.376 0.000 0.951 257 S CB -0.110 62.589 63.200 -0.835 0.000 0.759 257 S HN 0.063 nan 8.310 nan 0.000 0.523 258 K N 1.172 121.367 120.400 -0.342 0.000 2.366 258 K HA 0.156 4.474 4.320 -0.002 0.000 0.198 258 K C 0.091 176.623 176.600 -0.114 0.000 1.044 258 K CA 0.420 56.601 56.287 -0.177 0.000 0.973 258 K CB -0.372 32.058 32.500 -0.117 0.000 0.767 258 K HN 0.473 nan 8.250 nan 0.000 0.475 259 D N 0.619 120.954 120.400 -0.107 0.000 2.454 259 D HA 0.165 4.804 4.640 -0.002 0.000 0.247 259 D C 0.238 176.614 176.300 0.128 0.000 1.129 259 D CA -0.286 53.717 54.000 0.005 0.000 0.877 259 D CB 1.174 41.985 40.800 0.019 0.000 1.082 259 D HN -0.338 nan 8.370 nan 0.000 0.537 260 K N 1.596 122.082 120.400 0.144 0.000 2.218 260 K HA -0.147 4.172 4.320 -0.002 0.000 0.205 260 K C 1.508 178.216 176.600 0.179 0.000 1.046 260 K CA 0.895 57.326 56.287 0.240 0.000 0.933 260 K CB 0.068 32.648 32.500 0.134 0.000 0.728 260 K HN 0.499 nan 8.250 nan 0.000 0.454 261 E N 0.689 120.958 120.200 0.114 0.000 2.204 261 E HA -0.136 4.213 4.350 -0.002 0.000 0.195 261 E C 0.784 177.427 176.600 0.071 0.000 0.990 261 E CA 0.967 57.407 56.400 0.067 0.000 0.821 261 E CB 0.156 29.882 29.700 0.044 0.000 0.750 261 E HN 0.213 nan 8.360 nan 0.000 0.477 262 K N 0.198 120.683 120.400 0.141 0.000 2.487 262 K HA 0.146 4.465 4.320 -0.002 0.000 0.192 262 K C 0.164 176.821 176.600 0.095 0.000 1.027 262 K CA 0.003 56.373 56.287 0.137 0.000 1.054 262 K CB 0.521 33.129 32.500 0.181 0.000 0.824 262 K HN 0.023 nan 8.250 nan 0.000 0.510 263 A N 1.269 124.074 122.820 -0.025 0.000 2.546 263 A HA 0.029 4.347 4.320 -0.002 0.000 0.243 263 A C 1.104 178.544 177.584 -0.239 0.000 1.063 263 A CA 0.019 51.821 52.037 -0.391 0.000 0.757 263 A CB 0.052 18.802 19.000 -0.415 0.000 0.991 263 A HN 0.273 nan 8.150 nan 0.000 0.503 264 L N 1.376 122.458 121.223 -0.236 0.000 2.109 264 L HA 0.011 4.350 4.340 -0.002 0.000 0.207 264 L C -0.114 176.500 176.870 -0.427 0.000 1.086 264 L CA 1.069 55.766 54.840 -0.239 0.000 0.760 264 L CB -0.311 41.702 42.059 -0.077 0.000 0.910 264 L HN 0.755 nan 8.230 nan 0.000 0.437 265 Y N -2.089 118.123 120.300 -0.146 0.000 2.571 265 Y HA 0.387 4.936 4.550 -0.002 0.000 0.341 265 Y C -0.384 175.417 175.900 -0.164 0.000 1.076 265 Y CA -1.041 56.989 58.100 -0.117 0.000 1.029 265 Y CB 2.052 40.460 38.460 -0.086 0.000 1.308 265 Y HN -0.389 nan 8.280 nan 0.000 0.461 266 T N 3.867 118.441 114.554 0.032 0.000 2.881 266 T HA 0.615 4.964 4.350 -0.002 0.000 0.291 266 T C -0.756 173.901 174.700 -0.071 0.000 0.990 266 T CA -0.471 61.601 62.100 -0.047 0.000 0.976 266 T CB 0.468 69.304 68.868 -0.053 0.000 0.970 266 T HN 0.344 nan 8.240 nan 0.000 0.438 267 I N 3.260 123.752 120.570 -0.130 0.000 2.412 267 I HA 0.632 4.800 4.170 -0.002 0.000 0.296 267 I C 0.204 176.154 176.117 -0.278 0.000 0.987 267 I CA -0.584 60.595 61.300 -0.202 0.000 1.180 267 I CB 1.748 39.556 38.000 -0.319 0.000 1.340 267 I HN 0.682 nan 8.210 nan 0.000 0.455 268 S N 3.562 119.055 115.700 -0.345 0.000 2.541 268 S HA 0.987 5.456 4.470 -0.002 0.000 0.271 268 S C -0.513 173.795 174.600 -0.488 0.000 1.133 268 S CA -0.276 57.605 58.200 -0.532 0.000 0.876 268 S CB 2.380 65.415 63.200 -0.274 0.000 1.105 268 S HN 1.181 nan 8.310 nan 0.000 0.470 269 G N 1.344 109.762 108.800 -0.636 0.000 2.373 269 G HA2 0.311 4.270 3.960 -0.002 0.000 0.250 269 G HA3 0.311 4.270 3.960 -0.002 0.000 0.250 269 G C -2.240 172.571 174.900 -0.149 0.000 1.304 269 G CA -0.847 44.089 45.100 -0.274 0.000 0.948 269 G HN 0.816 nan 8.290 nan 0.000 0.474 270 Q N 0.827 120.677 119.800 0.084 0.000 2.316 270 Q HA 0.302 4.641 4.340 -0.002 0.000 0.264 270 Q C 0.894 177.093 176.000 0.332 0.000 0.987 270 Q CA -1.083 54.785 55.803 0.108 0.000 0.852 270 Q CB 1.695 30.373 28.738 -0.100 0.000 1.287 270 Q HN 0.793 nan 8.270 nan 0.000 0.448 271 W N 1.561 123.131 121.300 0.450 0.000 2.595 271 W HA -0.055 4.604 4.660 -0.002 0.000 0.257 271 W C 0.733 177.330 176.519 0.129 0.000 1.267 271 W CA 0.908 58.382 57.345 0.214 0.000 1.300 271 W CB -0.368 29.081 29.460 -0.018 0.000 1.120 271 W HN 0.545 nan 8.180 nan 0.000 0.618 272 S N -0.394 115.188 115.700 -0.196 0.000 2.577 272 S HA 0.481 4.950 4.470 -0.002 0.000 0.219 272 S C 0.833 175.373 174.600 -0.100 0.000 0.962 272 S CA 0.225 58.328 58.200 -0.162 0.000 0.921 272 S CB 0.133 63.034 63.200 -0.497 0.000 0.789 272 S HN 0.252 nan 8.310 nan 0.000 0.497 273 G N 1.479 110.255 108.800 -0.041 0.000 3.321 273 G HA2 0.540 4.499 3.960 -0.002 0.000 0.169 273 G HA3 0.540 4.499 3.960 -0.002 0.000 0.169 273 G C -0.831 174.063 174.900 -0.010 0.000 1.153 273 G CA 0.027 45.094 45.100 -0.055 0.000 1.007 273 G HN 0.598 nan 8.290 nan 0.000 0.668 274 S N -0.396 115.304 115.700 -0.000 0.000 2.565 274 S HA 0.748 5.217 4.470 -0.002 0.000 0.290 274 S C -0.279 174.395 174.600 0.123 0.000 1.150 274 S CA 0.309 58.530 58.200 0.035 0.000 1.058 274 S CB 1.598 64.791 63.200 -0.012 0.000 1.032 274 S HN 1.598 nan 8.310 nan 0.000 0.510 275 S N 0.831 116.656 115.700 0.208 0.000 2.546 275 S HA 0.724 5.193 4.470 -0.002 0.000 0.274 275 S C -1.068 173.664 174.600 0.220 0.000 1.121 275 S CA -1.148 57.181 58.200 0.215 0.000 0.887 275 S CB 1.341 64.816 63.200 0.458 0.000 1.094 275 S HN 1.045 nan 8.310 nan 0.000 0.474 276 K N 1.052 121.516 120.400 0.108 0.000 2.295 276 K HA 0.803 5.122 4.320 -0.002 0.000 0.239 276 K C -1.202 175.444 176.600 0.076 0.000 0.991 276 K CA -1.032 55.325 56.287 0.116 0.000 0.845 276 K CB 1.843 34.374 32.500 0.052 0.000 1.197 276 K HN 0.711 nan 8.250 nan 0.000 0.441 277 I N 1.673 122.307 120.570 0.107 0.000 2.608 277 I HA 0.474 4.643 4.170 -0.002 0.000 0.295 277 I C -1.547 174.627 176.117 0.094 0.000 1.049 277 I CA -1.344 59.991 61.300 0.059 0.000 1.063 277 I CB 1.512 39.558 38.000 0.077 0.000 1.248 277 I HN 0.669 nan 8.210 nan 0.000 0.424 278 I N 6.429 127.049 120.570 0.085 0.000 2.545 278 I HA 0.370 4.539 4.170 -0.002 0.000 0.292 278 I C -0.659 175.512 176.117 0.090 0.000 1.040 278 I CA -0.798 60.546 61.300 0.074 0.000 1.068 278 I CB 2.086 40.097 38.000 0.019 0.000 1.251 278 I HN 0.478 nan 8.210 nan 0.000 0.424 279 K N 4.904 125.328 120.400 0.040 0.000 2.172 279 K HA 0.642 4.961 4.320 -0.002 0.000 0.276 279 K C 0.613 177.102 176.600 -0.185 0.000 1.013 279 K CA 0.504 56.690 56.287 -0.168 0.000 0.913 279 K CB 1.201 33.615 32.500 -0.144 0.000 1.055 279 K HN 0.800 nan 8.250 nan 0.000 0.461 280 A N 3.634 126.287 122.820 -0.279 0.000 5.395 280 A HA -0.393 3.926 4.320 -0.002 0.000 0.324 280 A C 0.461 177.986 177.584 -0.099 0.000 1.813 280 A CA 2.031 53.963 52.037 -0.176 0.000 0.714 280 A CB -1.789 17.124 19.000 -0.146 0.000 1.374 280 A HN 1.048 nan 8.150 nan 0.000 0.390 281 N N -0.690 117.970 118.700 -0.067 0.000 2.236 281 N HA 0.321 5.060 4.740 -0.002 0.000 0.196 281 N C -0.054 175.438 175.510 -0.029 0.000 1.114 281 N CA 0.676 53.702 53.050 -0.040 0.000 0.859 281 N CB 0.207 38.677 38.487 -0.028 0.000 0.982 281 N HN 0.452 nan 8.380 nan 0.000 0.493 282 K N 1.335 121.716 120.400 -0.033 0.000 2.408 282 K HA 0.135 4.454 4.320 -0.002 0.000 0.231 282 K C 0.563 177.159 176.600 -0.008 0.000 1.261 282 K CA 0.056 56.333 56.287 -0.017 0.000 1.193 282 K CB -0.116 32.375 32.500 -0.016 0.000 1.431 282 K HN 0.242 nan 8.250 nan 0.000 0.243 283 K N 0.646 121.042 120.400 -0.008 0.000 2.360 283 K HA -0.151 4.167 4.320 -0.002 0.000 0.201 283 K C 1.065 177.666 176.600 0.002 0.000 1.046 283 K CA 0.931 57.216 56.287 -0.003 0.000 0.945 283 K CB 0.259 32.756 32.500 -0.005 0.000 0.750 283 K HN 0.328 nan 8.250 nan 0.000 0.464 284 E N 1.287 121.489 120.200 0.002 0.000 2.031 284 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 284 E C 0.146 176.753 176.600 0.011 0.000 0.994 284 E CA 1.150 57.553 56.400 0.005 0.000 0.800 284 E CB -0.134 29.568 29.700 0.004 0.000 0.752 284 E HN 0.409 nan 8.360 nan 0.000 0.447 285 E N 1.665 121.873 120.200 0.015 0.000 1.996 285 E HA 0.206 4.555 4.350 -0.002 0.000 0.280 285 E C -0.399 176.223 176.600 0.036 0.000 1.092 285 E CA -0.262 56.153 56.400 0.025 0.000 0.862 285 E CB 0.729 30.446 29.700 0.028 0.000 1.066 285 E HN 0.025 nan 8.360 nan 0.000 0.396 286 S N 3.844 119.567 115.700 0.038 0.000 2.542 286 S HA 0.667 5.135 4.470 -0.002 0.000 0.293 286 S C -0.297 174.339 174.600 0.061 0.000 1.089 286 S CA -1.055 57.175 58.200 0.050 0.000 0.961 286 S CB 2.024 65.244 63.200 0.033 0.000 1.062 286 S HN 0.388 nan 8.310 nan 0.000 0.483 287 R N 0.438 120.991 120.500 0.088 0.000 2.837 287 R HA 0.506 4.845 4.340 -0.002 0.000 0.271 287 R C -1.358 175.015 176.300 0.122 0.000 0.993 287 R CA -1.096 55.061 56.100 0.094 0.000 0.931 287 R CB 1.288 31.652 30.300 0.107 0.000 1.206 287 R HN 0.612 nan 8.270 nan 0.000 0.474 288 L N 2.127 123.412 121.223 0.102 0.000 2.477 288 L HA 0.066 4.405 4.340 -0.002 0.000 0.272 288 L C 0.291 177.273 176.870 0.188 0.000 1.157 288 L CA 0.568 55.478 54.840 0.117 0.000 0.889 288 L CB 0.143 42.235 42.059 0.055 0.000 1.158 288 L HN 0.673 nan 8.230 nan 0.000 0.473 289 F N 5.786 125.794 119.950 0.096 0.000 2.243 289 F HA 0.213 4.739 4.527 -0.002 0.000 0.287 289 F C -0.283 175.649 175.800 0.220 0.000 1.067 289 F CA 0.449 58.533 58.000 0.139 0.000 1.304 289 F CB 0.154 39.254 39.000 0.166 0.000 1.087 289 F HN 0.499 nan 8.300 nan 0.000 0.513 290 Y N 0.218 120.561 120.300 0.071 0.000 2.558 290 Y HA 0.390 4.939 4.550 -0.002 0.000 0.333 290 Y C -1.979 173.945 175.900 0.040 0.000 1.125 290 Y CA -1.906 56.160 58.100 -0.056 0.000 1.039 290 Y CB 1.149 39.574 38.460 -0.059 0.000 1.331 290 Y HN -0.024 nan 8.280 nan 0.000 0.456 291 D N 3.812 123.756 120.400 -0.761 0.000 2.358 291 D HA 0.463 5.101 4.640 -0.002 0.000 0.253 291 D C 0.349 176.134 176.300 -0.858 0.000 1.288 291 D CA 0.343 54.010 54.000 -0.554 0.000 0.950 291 D CB 1.556 42.186 40.800 -0.283 0.000 1.197 291 D HN 0.788 nan 8.370 nan 0.000 0.550 292 A N 3.198 125.568 122.820 -0.749 0.000 1.986 292 A HA -0.070 4.249 4.320 -0.002 0.000 0.220 292 A C 2.051 179.503 177.584 -0.220 0.000 1.171 292 A CA 1.975 53.756 52.037 -0.426 0.000 0.640 292 A CB -0.342 18.649 19.000 -0.015 0.000 0.811 292 A HN 0.601 nan 8.150 nan 0.000 0.451 293 A N -0.968 121.739 122.820 -0.188 0.000 2.015 293 A HA -0.072 4.247 4.320 -0.002 0.000 0.219 293 A C 2.075 179.596 177.584 -0.105 0.000 1.163 293 A CA 1.130 53.099 52.037 -0.113 0.000 0.646 293 A CB -0.279 18.662 19.000 -0.098 0.000 0.806 293 A HN 0.364 nan 8.150 nan 0.000 0.448 294 R N -0.532 119.875 120.500 -0.155 0.000 2.240 294 R HA 0.245 4.584 4.340 -0.002 0.000 0.203 294 R C -0.110 176.145 176.300 -0.075 0.000 1.011 294 R CA 0.402 56.435 56.100 -0.112 0.000 1.007 294 R CB -0.290 29.932 30.300 -0.130 0.000 0.911 294 R HN 0.506 nan 8.270 nan 0.000 0.468 295 I N 2.720 123.239 120.570 -0.085 0.000 2.405 295 I HA 0.261 4.430 4.170 -0.002 0.000 0.280 295 I C -2.348 173.856 176.117 0.145 0.000 1.027 295 I CA -2.242 59.068 61.300 0.018 0.000 1.161 295 I CB 1.765 39.749 38.000 -0.026 0.000 1.300 295 I HN -0.338 nan 8.210 nan 0.000 0.463 296 P HA 0.113 nan 4.420 nan 0.000 0.268 296 P C -0.164 177.199 177.300 0.106 0.000 1.205 296 P CA -0.157 63.001 63.100 0.097 0.000 0.771 296 P CB 0.724 32.446 31.700 0.036 0.000 0.858 297 A N 2.827 125.639 122.820 -0.014 0.000 2.407 297 A HA 0.159 4.478 4.320 -0.002 0.000 0.248 297 A C 0.093 177.480 177.584 -0.329 0.000 1.082 297 A CA -0.130 51.737 52.037 -0.282 0.000 0.785 297 A CB -0.051 18.835 19.000 -0.190 0.000 1.020 297 A HN 0.548 nan 8.150 nan 0.000 0.489 298 E N 1.036 121.083 120.200 -0.254 0.000 2.114 298 E HA 0.281 4.629 4.350 -0.002 0.000 0.266 298 E C -1.124 175.560 176.600 0.140 0.000 0.896 298 E CA -0.272 56.079 56.400 -0.082 0.000 0.750 298 E CB 0.845 30.606 29.700 0.103 0.000 1.121 298 E HN 0.823 nan 8.360 nan 0.000 0.413 299 H N 1.952 121.140 119.070 0.196 0.000 2.652 299 H HA 0.163 4.718 4.556 -0.002 0.000 0.349 299 H C 0.511 175.787 175.328 -0.086 0.000 1.099 299 H CA -0.783 55.338 56.048 0.121 0.000 1.417 299 H CB 0.777 30.561 29.762 0.038 0.000 1.457 299 H HN 0.390 nan 8.280 nan 0.000 0.568 300 L N 0.830 121.821 121.223 -0.387 0.000 2.472 300 L HA 0.203 4.542 4.340 -0.002 0.000 0.260 300 L C 0.426 177.027 176.870 -0.448 0.000 1.209 300 L CA -0.741 53.478 54.840 -1.035 0.000 0.817 300 L CB 0.662 41.678 42.059 -1.739 0.000 1.106 300 L HN 0.608 nan 8.230 nan 0.000 0.479 301 N N 1.760 120.221 118.700 -0.398 0.000 2.444 301 N HA 0.276 5.015 4.740 -0.002 0.000 0.271 301 N C -1.371 173.997 175.510 -0.237 0.000 1.069 301 N CA -0.283 52.641 53.050 -0.211 0.000 0.965 301 N CB 1.516 39.924 38.487 -0.132 0.000 1.092 301 N HN 0.548 nan 8.380 nan 0.000 0.476 302 V N 4.293 124.112 119.914 -0.158 0.000 2.540 302 V HA 0.233 4.352 4.120 -0.002 0.000 0.302 302 V C 0.332 176.384 176.094 -0.070 0.000 1.035 302 V CA -1.050 61.158 62.300 -0.154 0.000 0.873 302 V CB 1.587 33.348 31.823 -0.102 0.000 0.992 302 V HN 0.706 nan 8.190 nan 0.000 0.428 303 K N 5.987 126.352 120.400 -0.059 0.000 2.397 303 K HA 0.234 4.553 4.320 -0.002 0.000 0.265 303 K C -2.372 174.232 176.600 0.007 0.000 0.982 303 K CA -0.841 55.437 56.287 -0.015 0.000 0.931 303 K CB 0.042 32.544 32.500 0.004 0.000 0.943 303 K HN 0.411 nan 8.250 nan 0.000 0.501 304 P HA -0.035 nan 4.420 nan 0.000 0.272 304 P C 0.809 178.121 177.300 0.019 0.000 1.223 304 P CA -0.154 62.957 63.100 0.018 0.000 0.784 304 P CB 0.623 32.331 31.700 0.013 0.000 0.923 305 L N 1.327 122.560 121.223 0.017 0.000 2.051 305 L HA -0.271 4.068 4.340 -0.002 0.000 0.214 305 L C 2.238 179.089 176.870 -0.033 0.000 1.076 305 L CA 1.930 56.766 54.840 -0.006 0.000 0.758 305 L CB -0.906 41.118 42.059 -0.059 0.000 0.890 305 L HN 0.370 nan 8.230 nan 0.000 0.433 306 E N -0.056 120.122 120.200 -0.037 0.000 2.267 306 E HA -0.203 4.146 4.350 -0.002 0.000 0.197 306 E C 1.735 178.328 176.600 -0.010 0.000 0.998 306 E CA 1.003 57.381 56.400 -0.036 0.000 0.830 306 E CB -0.116 29.568 29.700 -0.028 0.000 0.751 306 E HN 0.527 nan 8.360 nan 0.000 0.491 307 E N -0.004 120.203 120.200 0.010 0.000 2.474 307 E HA 0.057 4.406 4.350 -0.002 0.000 0.195 307 E C -0.053 176.582 176.600 0.059 0.000 1.039 307 E CA -0.139 56.279 56.400 0.030 0.000 0.881 307 E CB 0.327 30.046 29.700 0.032 0.000 0.970 307 E HN 0.306 nan 8.360 nan 0.000 0.486 308 Q N 0.933 120.770 119.800 0.061 0.000 2.327 308 Q HA 0.055 4.394 4.340 -0.002 0.000 0.254 308 Q C -0.051 176.032 176.000 0.140 0.000 0.952 308 Q CA -0.163 55.707 55.803 0.111 0.000 0.884 308 Q CB 0.820 29.625 28.738 0.112 0.000 1.224 308 Q HN 0.223 nan 8.270 nan 0.000 0.422 309 H N 3.426 122.552 119.070 0.094 0.000 2.707 309 H HA 0.031 4.586 4.556 -0.002 0.000 0.359 309 H C -1.840 173.548 175.328 0.100 0.000 1.113 309 H CA -1.682 54.425 56.048 0.099 0.000 1.422 309 H CB 1.170 31.013 29.762 0.135 0.000 1.443 309 H HN 0.399 nan 8.280 nan 0.000 0.591 310 P HA -0.153 nan 4.420 nan 0.000 0.217 310 P C 1.588 179.027 177.300 0.232 0.000 1.148 310 P CA 1.276 64.369 63.100 -0.012 0.000 0.834 310 P CB 0.170 31.764 31.700 -0.177 0.000 0.783 311 L N -1.296 120.275 121.223 0.581 0.000 2.478 311 L HA -0.006 4.333 4.340 -0.002 0.000 0.223 311 L C 0.926 178.050 176.870 0.424 0.000 1.140 311 L CA 0.330 55.474 54.840 0.507 0.000 0.842 311 L CB -0.608 41.701 42.059 0.417 0.000 0.953 311 L HN 0.030 nan 8.230 nan 0.000 0.452 312 E N 0.003 120.430 120.200 0.377 0.000 2.376 312 E HA -0.047 4.302 4.350 -0.002 0.000 0.266 312 E C 0.963 177.779 176.600 0.360 0.000 1.009 312 E CA -0.061 56.532 56.400 0.323 0.000 0.902 312 E CB 1.323 31.185 29.700 0.270 0.000 0.972 312 E HN 0.017 nan 8.360 nan 0.000 0.439 313 S N 3.943 119.881 115.700 0.396 0.000 2.414 313 S HA -0.320 4.149 4.470 -0.002 0.000 0.238 313 S C 1.690 176.583 174.600 0.487 0.000 1.055 313 S CA 1.916 60.391 58.200 0.459 0.000 1.174 313 S CB 0.005 63.423 63.200 0.365 0.000 1.087 313 S HN 0.538 nan 8.310 nan 0.000 0.428 314 R N 0.478 121.217 120.500 0.398 0.000 2.105 314 R HA -0.110 4.229 4.340 -0.002 0.000 0.239 314 R C 2.529 179.029 176.300 0.333 0.000 1.135 314 R CA 1.711 58.019 56.100 0.347 0.000 0.967 314 R CB -0.329 30.145 30.300 0.289 0.000 0.861 314 R HN 0.328 nan 8.270 nan 0.000 0.442 315 K N 0.975 121.531 120.400 0.260 0.000 2.002 315 K HA -0.070 4.249 4.320 -0.002 0.000 0.209 315 K C 1.958 178.660 176.600 0.170 0.000 1.048 315 K CA 1.714 58.103 56.287 0.169 0.000 0.930 315 K CB -0.385 32.189 32.500 0.124 0.000 0.714 315 K HN 0.142 nan 8.250 nan 0.000 0.438 316 A N -0.633 122.285 122.820 0.164 0.000 1.933 316 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 316 A C 1.811 179.340 177.584 -0.091 0.000 1.175 316 A CA 1.465 53.489 52.037 -0.020 0.000 0.628 316 A CB -0.917 18.067 19.000 -0.025 0.000 0.814 316 A HN 0.577 nan 8.150 nan 0.000 0.444 317 W N -2.363 119.060 121.300 0.205 0.000 3.290 317 W HA 0.181 4.840 4.660 -0.002 0.000 0.287 317 W C 1.541 178.141 176.519 0.135 0.000 1.288 317 W CA -0.111 57.325 57.345 0.151 0.000 1.725 317 W CB -0.201 29.341 29.460 0.137 0.000 1.103 317 W HN 0.519 nan 8.180 nan 0.000 0.670 318 Y N 2.155 122.585 120.300 0.217 0.000 2.030 318 Y HA -0.418 4.131 4.550 -0.002 0.000 0.272 318 Y C 1.988 177.958 175.900 0.117 0.000 1.185 318 Y CA 2.429 60.614 58.100 0.143 0.000 1.120 318 Y CB -0.541 37.974 38.460 0.090 0.000 0.955 318 Y HN -0.137 nan 8.280 nan 0.000 0.495 319 D N -0.805 119.655 120.400 0.100 0.000 2.117 319 D HA -0.166 4.473 4.640 -0.002 0.000 0.197 319 D C 2.407 178.701 176.300 -0.011 0.000 0.987 319 D CA 1.699 55.687 54.000 -0.019 0.000 0.829 319 D CB -0.497 40.340 40.800 0.061 0.000 0.961 319 D HN 0.342 nan 8.370 nan 0.000 0.460 320 V N 1.270 121.251 119.914 0.111 0.000 2.358 320 V HA -0.186 3.933 4.120 -0.002 0.000 0.246 320 V C 2.515 178.643 176.094 0.056 0.000 1.047 320 V CA 1.659 64.046 62.300 0.145 0.000 1.035 320 V CB -0.769 31.287 31.823 0.387 0.000 0.658 320 V HN 0.173 nan 8.190 nan 0.000 0.452 321 A N 0.674 123.528 122.820 0.056 0.000 1.902 321 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 321 A C 2.420 179.950 177.584 -0.089 0.000 1.181 321 A CA 1.953 53.978 52.037 -0.019 0.000 0.623 321 A CB -1.225 17.784 19.000 0.014 0.000 0.818 321 A HN 0.523 nan 8.150 nan 0.000 0.443 322 G N -0.566 108.126 108.800 -0.180 0.000 2.418 322 G HA2 0.008 3.967 3.960 -0.002 0.000 0.217 322 G HA3 0.008 3.967 3.960 -0.002 0.000 0.217 322 G C 1.720 176.555 174.900 -0.109 0.000 1.158 322 G CA 1.416 46.395 45.100 -0.202 0.000 0.771 322 G HN 0.795 nan 8.290 nan 0.000 0.545 323 A N 0.661 123.433 122.820 -0.080 0.000 1.930 323 A HA 0.097 4.416 4.320 -0.002 0.000 0.217 323 A C 2.388 179.937 177.584 -0.058 0.000 1.175 323 A CA 1.139 53.147 52.037 -0.049 0.000 0.627 323 A CB -0.304 18.681 19.000 -0.025 0.000 0.815 323 A HN 0.377 nan 8.150 nan 0.000 0.443 324 I N -0.517 120.013 120.570 -0.066 0.000 2.252 324 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 324 I C 2.341 178.418 176.117 -0.066 0.000 1.102 324 I CA 1.479 62.729 61.300 -0.083 0.000 1.385 324 I CB -0.273 37.675 38.000 -0.088 0.000 1.064 324 I HN 0.302 nan 8.210 nan 0.000 0.414 325 K N 0.285 120.652 120.400 -0.055 0.000 2.148 325 K HA -0.137 4.182 4.320 -0.002 0.000 0.204 325 K C 1.855 178.440 176.600 -0.024 0.000 1.050 325 K CA 1.084 57.349 56.287 -0.037 0.000 0.942 325 K CB -0.066 32.410 32.500 -0.039 0.000 0.724 325 K HN 0.145 nan 8.250 nan 0.000 0.446 326 L N -0.304 120.901 121.223 -0.029 0.000 2.313 326 L HA 0.069 4.408 4.340 -0.002 0.000 0.214 326 L C 1.335 178.204 176.870 -0.003 0.000 1.119 326 L CA 1.310 56.144 54.840 -0.011 0.000 0.809 326 L CB -0.546 41.507 42.059 -0.010 0.000 0.933 326 L HN 0.440 nan 8.230 nan 0.000 0.449 327 G N -0.640 108.141 108.800 -0.031 0.000 2.160 327 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.251 327 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.251 327 G C 0.253 175.132 174.900 -0.036 0.000 1.008 327 G CA 0.390 45.459 45.100 -0.051 0.000 0.724 327 G HN 0.353 nan 8.290 nan 0.000 0.514 328 D N -0.314 120.078 120.400 -0.014 0.000 2.352 328 D HA 0.366 5.005 4.640 -0.002 0.000 0.245 328 D C 1.455 177.787 176.300 0.054 0.000 1.224 328 D CA -0.642 53.390 54.000 0.053 0.000 0.879 328 D CB -0.074 40.752 40.800 0.043 0.000 1.057 328 D HN 0.079 nan 8.370 nan 0.000 0.491 329 F N 2.978 122.933 119.950 0.008 0.000 2.043 329 F HA -0.303 4.223 4.527 -0.002 0.000 0.297 329 F C 2.211 178.013 175.800 0.004 0.000 1.118 329 F CA 1.400 59.401 58.000 0.003 0.000 1.202 329 F CB -0.259 38.745 39.000 0.008 0.000 0.965 329 F HN 0.410 nan 8.300 nan 0.000 0.482 330 N N 0.086 118.923 118.700 0.229 0.000 2.120 330 N HA -0.161 4.578 4.740 -0.002 0.000 0.188 330 N C 1.851 177.409 175.510 0.079 0.000 1.024 330 N CA 1.056 54.182 53.050 0.127 0.000 0.852 330 N CB -0.807 37.735 38.487 0.091 0.000 1.003 330 N HN 0.202 nan 8.380 nan 0.000 0.424 331 L N 1.274 122.536 121.223 0.065 0.000 2.093 331 L HA 0.055 4.394 4.340 -0.002 0.000 0.208 331 L C 1.958 178.845 176.870 0.027 0.000 1.085 331 L CA 1.035 55.897 54.840 0.037 0.000 0.755 331 L CB -0.391 41.683 42.059 0.025 0.000 0.904 331 L HN 0.081 nan 8.230 nan 0.000 0.435 332 I N -0.726 119.852 120.570 0.015 0.000 2.179 332 I HA -0.291 3.878 4.170 -0.002 0.000 0.242 332 I C 2.562 178.695 176.117 0.027 0.000 1.088 332 I CA 1.214 62.513 61.300 -0.002 0.000 1.357 332 I CB -0.642 37.317 38.000 -0.069 0.000 1.051 332 I HN 0.316 nan 8.210 nan 0.000 0.409 333 A N 0.609 123.453 122.820 0.039 0.000 1.902 333 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 333 A C 2.378 179.991 177.584 0.048 0.000 1.181 333 A CA 1.954 54.022 52.037 0.052 0.000 0.623 333 A CB -0.517 18.525 19.000 0.070 0.000 0.818 333 A HN 0.352 nan 8.150 nan 0.000 0.443 334 K N -0.458 119.968 120.400 0.043 0.000 2.001 334 K HA -0.154 4.165 4.320 -0.002 0.000 0.208 334 K C 2.242 178.859 176.600 0.028 0.000 1.048 334 K CA 2.083 58.390 56.287 0.032 0.000 0.932 334 K CB -0.370 32.147 32.500 0.029 0.000 0.715 334 K HN 0.624 nan 8.250 nan 0.000 0.437 335 T N -0.801 113.774 114.554 0.035 0.000 2.777 335 T HA -0.143 4.206 4.350 -0.002 0.000 0.266 335 T C 1.945 176.680 174.700 0.058 0.000 1.040 335 T CA 1.352 63.475 62.100 0.038 0.000 1.141 335 T CB -0.205 68.693 68.868 0.049 0.000 0.868 335 T HN 0.240 nan 8.240 nan 0.000 0.444 336 K N 0.794 121.253 120.400 0.097 0.000 2.057 336 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 336 K C 2.425 179.077 176.600 0.087 0.000 1.050 336 K CA 1.590 57.971 56.287 0.157 0.000 0.935 336 K CB -0.470 32.127 32.500 0.161 0.000 0.715 336 K HN 0.350 nan 8.250 nan 0.000 0.439 337 T N 0.971 115.556 114.554 0.053 0.000 2.746 337 T HA -0.172 4.177 4.350 -0.002 0.000 0.267 337 T C 1.593 176.286 174.700 -0.011 0.000 1.039 337 T CA 1.563 63.679 62.100 0.026 0.000 1.142 337 T CB -0.159 68.723 68.868 0.023 0.000 0.866 337 T HN 0.427 nan 8.240 nan 0.000 0.444 338 E N 0.537 120.724 120.200 -0.021 0.000 2.058 338 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 338 E C 2.194 178.728 176.600 -0.110 0.000 0.997 338 E CA 1.055 57.422 56.400 -0.055 0.000 0.801 338 E CB -0.229 29.442 29.700 -0.049 0.000 0.746 338 E HN 0.427 nan 8.360 nan 0.000 0.450 339 L N 0.627 121.762 121.223 -0.146 0.000 2.027 339 L HA -0.161 4.178 4.340 -0.002 0.000 0.206 339 L C 2.186 178.908 176.870 -0.246 0.000 1.074 339 L CA 1.524 56.194 54.840 -0.282 0.000 0.745 339 L CB -0.159 41.628 42.059 -0.453 0.000 0.898 339 L HN 0.169 nan 8.230 nan 0.000 0.433 340 E N -0.563 119.564 120.200 -0.122 0.000 2.150 340 E HA -0.271 4.078 4.350 -0.002 0.000 0.193 340 E C 1.904 178.456 176.600 -0.081 0.000 0.985 340 E CA 1.065 57.422 56.400 -0.071 0.000 0.814 340 E CB 0.050 29.780 29.700 0.049 0.000 0.752 340 E HN 0.428 nan 8.360 nan 0.000 0.466 341 E N 0.736 120.896 120.200 -0.068 0.000 2.107 341 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 341 E C 1.924 178.472 176.600 -0.087 0.000 0.982 341 E CA 1.422 57.787 56.400 -0.059 0.000 0.809 341 E CB -0.180 29.495 29.700 -0.042 0.000 0.756 341 E HN 0.030 nan 8.360 nan 0.000 0.459 342 T N 1.023 115.504 114.554 -0.120 0.000 2.746 342 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 342 T C 1.620 176.225 174.700 -0.158 0.000 1.039 342 T CA 1.289 63.307 62.100 -0.138 0.000 1.142 342 T CB -0.149 68.613 68.868 -0.177 0.000 0.866 342 T HN 0.170 nan 8.240 nan 0.000 0.444 343 Q N 0.681 120.360 119.800 -0.201 0.000 2.084 343 Q HA -0.007 4.332 4.340 -0.002 0.000 0.202 343 Q C 2.505 178.410 176.000 -0.158 0.000 0.978 343 Q CA 1.281 56.949 55.803 -0.224 0.000 0.844 343 Q CB -0.326 28.240 28.738 -0.286 0.000 0.898 343 Q HN 0.409 nan 8.270 nan 0.000 0.426 344 R N 0.634 121.062 120.500 -0.119 0.000 2.083 344 R HA -0.146 4.193 4.340 -0.002 0.000 0.237 344 R C 2.094 178.357 176.300 -0.062 0.000 1.137 344 R CA 1.274 57.328 56.100 -0.076 0.000 0.951 344 R CB 0.093 30.363 30.300 -0.050 0.000 0.851 344 R HN 0.157 nan 8.270 nan 0.000 0.434 345 E N 0.175 120.337 120.200 -0.063 0.000 2.110 345 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 345 E C 1.916 178.492 176.600 -0.040 0.000 0.988 345 E CA 0.718 57.090 56.400 -0.046 0.000 0.804 345 E CB -0.137 29.535 29.700 -0.047 0.000 0.745 345 E HN 0.278 nan 8.360 nan 0.000 0.458 346 L N 0.856 122.045 121.223 -0.057 0.000 2.046 346 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 346 L C 2.264 179.126 176.870 -0.013 0.000 1.077 346 L CA 1.375 56.195 54.840 -0.034 0.000 0.747 346 L CB -0.772 41.247 42.059 -0.066 0.000 0.896 346 L HN 0.100 nan 8.230 nan 0.000 0.432 347 R N 0.249 120.727 120.500 -0.037 0.000 2.096 347 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 347 R C 2.111 178.410 176.300 -0.002 0.000 1.127 347 R CA 0.894 56.984 56.100 -0.016 0.000 0.968 347 R CB -0.356 29.922 30.300 -0.036 0.000 0.861 347 R HN 0.435 nan 8.270 nan 0.000 0.440 348 K N 0.540 120.933 120.400 -0.012 0.000 2.057 348 K HA -0.141 4.178 4.320 -0.002 0.000 0.206 348 K C 2.065 178.667 176.600 0.003 0.000 1.050 348 K CA 1.102 57.384 56.287 -0.007 0.000 0.935 348 K CB -0.063 32.428 32.500 -0.014 0.000 0.715 348 K HN 0.264 nan 8.250 nan 0.000 0.439 349 E N 1.550 121.754 120.200 0.006 0.000 2.051 349 E HA -0.229 4.120 4.350 -0.002 0.000 0.192 349 E C 1.708 178.324 176.600 0.027 0.000 0.991 349 E CA 1.329 57.738 56.400 0.014 0.000 0.799 349 E CB 0.148 29.858 29.700 0.016 0.000 0.748 349 E HN 0.266 nan 8.360 nan 0.000 0.449 350 E N 0.134 120.359 120.200 0.041 0.000 2.085 350 E HA -0.255 4.094 4.350 -0.002 0.000 0.194 350 E C 2.038 178.664 176.600 0.044 0.000 0.994 350 E CA 1.449 57.884 56.400 0.058 0.000 0.801 350 E CB -0.053 29.701 29.700 0.091 0.000 0.743 350 E HN 0.187 nan 8.360 nan 0.000 0.453 351 E N 0.681 120.901 120.200 0.033 0.000 2.077 351 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 351 E C 1.725 178.336 176.600 0.018 0.000 0.989 351 E CA 1.496 57.911 56.400 0.025 0.000 0.800 351 E CB -0.157 29.551 29.700 0.015 0.000 0.746 351 E HN 0.224 nan 8.360 nan 0.000 0.452 352 A N 0.108 122.937 122.820 0.015 0.000 1.975 352 A HA 0.016 4.335 4.320 -0.002 0.000 0.215 352 A C 2.077 179.669 177.584 0.012 0.000 1.170 352 A CA 1.196 53.239 52.037 0.011 0.000 0.656 352 A CB -0.276 18.729 19.000 0.007 0.000 0.821 352 A HN 0.166 nan 8.150 nan 0.000 0.449 353 K N -1.154 119.256 120.400 0.017 0.000 2.400 353 K HA 0.172 4.490 4.320 -0.002 0.000 0.194 353 K C 0.830 177.441 176.600 0.018 0.000 1.033 353 K CA 0.627 56.924 56.287 0.017 0.000 1.021 353 K CB -0.122 32.390 32.500 0.020 0.000 0.808 353 K HN 0.617 nan 8.250 nan 0.000 0.505 354 G N 1.449 110.262 108.800 0.022 0.000 2.225 354 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.264 354 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.264 354 G C -0.352 174.564 174.900 0.027 0.000 1.060 354 G CA 0.162 45.276 45.100 0.022 0.000 0.833 354 G HN 0.155 nan 8.290 nan 0.000 0.498 355 I N 0.825 121.417 120.570 0.038 0.000 2.603 355 I HA 0.721 4.890 4.170 -0.002 0.000 0.300 355 I C 0.530 176.690 176.117 0.073 0.000 1.017 355 I CA -0.873 60.454 61.300 0.045 0.000 1.098 355 I CB 2.218 40.246 38.000 0.047 0.000 1.279 355 I HN 0.407 nan 8.210 nan 0.000 0.437 356 S N 3.795 119.542 115.700 0.077 0.000 2.542 356 S HA 0.449 4.918 4.470 -0.002 0.000 0.293 356 S C -0.993 173.702 174.600 0.159 0.000 1.089 356 S CA -0.830 57.444 58.200 0.124 0.000 0.961 356 S CB 1.453 64.712 63.200 0.098 0.000 1.062 356 S HN 0.673 nan 8.310 nan 0.000 0.483 357 W N 2.957 124.285 121.300 0.047 0.000 2.303 357 W HA 0.207 4.865 4.660 -0.002 0.000 0.318 357 W C -0.861 175.695 176.519 0.062 0.000 1.362 357 W CA -0.034 57.340 57.345 0.048 0.000 1.234 357 W CB 0.420 29.910 29.460 0.051 0.000 1.248 357 W HN 0.739 nan 8.180 nan 0.000 0.546 358 Q N 5.097 124.535 119.800 -0.603 0.000 2.303 358 Q HA 0.234 4.572 4.340 -0.002 0.000 0.257 358 Q C -0.235 175.476 176.000 -0.483 0.000 0.941 358 Q CA -0.721 54.848 55.803 -0.391 0.000 0.931 358 Q CB 1.444 29.988 28.738 -0.325 0.000 1.215 358 Q HN 0.245 nan 8.270 nan 0.000 0.437 359 R N 1.196 121.657 120.500 -0.066 0.000 2.643 359 R HA 0.074 4.413 4.340 -0.002 0.000 0.270 359 R C 1.020 177.312 176.300 -0.013 0.000 1.061 359 R CA 0.186 56.330 56.100 0.074 0.000 1.107 359 R CB 0.296 30.771 30.300 0.292 0.000 0.999 359 R HN 0.584 nan 8.270 nan 0.000 0.460 360 R N 1.260 121.716 120.500 -0.074 0.000 2.057 360 R HA 0.032 4.371 4.340 -0.002 0.000 0.224 360 R C 0.376 176.608 176.300 -0.113 0.000 1.136 360 R CA 1.183 57.115 56.100 -0.280 0.000 0.968 360 R CB 0.253 30.108 30.300 -0.743 0.000 0.863 360 R HN 0.630 nan 8.270 nan 0.000 0.433 361 W N -1.068 120.392 121.300 0.266 0.000 2.714 361 W HA 0.309 4.968 4.660 -0.002 0.000 0.353 361 W C -0.768 175.640 176.519 -0.184 0.000 0.999 361 W CA -0.437 56.950 57.345 0.071 0.000 1.629 361 W CB 0.213 29.747 29.460 0.123 0.000 1.106 361 W HN -0.118 nan 8.180 nan 0.000 0.545 362 F N 1.283 121.503 119.950 0.451 0.000 2.588 362 F HA 0.550 5.076 4.527 -0.002 0.000 0.314 362 F C 0.303 176.417 175.800 0.523 0.000 1.069 362 F CA -1.023 57.266 58.000 0.482 0.000 0.931 362 F CB 1.446 40.719 39.000 0.455 0.000 1.260 362 F HN -0.563 nan 8.300 nan 0.000 0.465 363 K N 1.068 121.904 120.400 0.727 0.000 2.426 363 K HA 0.325 4.644 4.320 -0.002 0.000 0.251 363 K C -1.613 175.158 176.600 0.286 0.000 0.941 363 K CA -0.841 55.739 56.287 0.488 0.000 0.808 363 K CB 2.008 34.659 32.500 0.252 0.000 1.265 363 K HN 0.665 nan 8.250 nan 0.000 0.432 364 D N 1.423 121.586 120.400 -0.395 0.000 2.347 364 D HA 0.223 4.862 4.640 -0.002 0.000 0.235 364 D C -0.547 175.557 176.300 -0.326 0.000 1.149 364 D CA -0.265 53.228 54.000 -0.844 0.000 0.850 364 D CB 0.075 39.867 40.800 -1.680 0.000 1.061 364 D HN 0.064 nan 8.370 nan 0.000 0.487 365 F N 1.069 120.888 119.950 -0.219 0.000 2.394 365 F HA 0.191 4.717 4.527 -0.002 0.000 0.340 365 F C 0.957 176.764 175.800 0.012 0.000 1.105 365 F CA -0.759 57.212 58.000 -0.048 0.000 1.124 365 F CB 1.151 40.209 39.000 0.095 0.000 1.145 365 F HN 0.228 nan 8.300 nan 0.000 0.505 366 D N 2.693 123.138 120.400 0.075 0.000 2.359 366 D HA 0.087 4.726 4.640 -0.002 0.000 0.230 366 D C -0.053 176.340 176.300 0.155 0.000 1.118 366 D CA -0.111 53.937 54.000 0.080 0.000 0.844 366 D CB 0.403 41.190 40.800 -0.023 0.000 1.059 366 D HN 0.395 nan 8.370 nan 0.000 0.493 367 Y N 1.281 121.645 120.300 0.107 0.000 2.466 367 Y HA 0.031 4.580 4.550 -0.002 0.000 0.272 367 Y C 1.447 177.416 175.900 0.116 0.000 1.169 367 Y CA -0.215 57.989 58.100 0.173 0.000 1.285 367 Y CB -0.119 38.536 38.460 0.325 0.000 1.078 367 Y HN 0.243 nan 8.280 nan 0.000 0.523 368 S N -1.257 114.555 115.700 0.187 0.000 2.584 368 S HA 0.071 4.540 4.470 -0.002 0.000 0.270 368 S C 1.346 175.995 174.600 0.081 0.000 1.346 368 S CA -0.451 57.822 58.200 0.121 0.000 1.018 368 S CB 1.443 64.687 63.200 0.074 0.000 0.899 368 S HN 0.043 nan 8.310 nan 0.000 0.542 369 V N 1.471 121.426 119.914 0.068 0.000 2.594 369 V HA -0.042 4.077 4.120 -0.002 0.000 0.253 369 V C 1.180 177.290 176.094 0.027 0.000 1.069 369 V CA 1.714 64.041 62.300 0.044 0.000 1.082 369 V CB -1.038 30.808 31.823 0.039 0.000 0.680 369 V HN 0.996 nan 8.190 nan 0.000 0.469 370 T N 2.115 116.685 114.554 0.026 0.000 3.327 370 T HA 0.298 4.647 4.350 -0.002 0.000 0.373 370 T C -2.375 172.330 174.700 0.009 0.000 1.589 370 T CA -0.798 61.310 62.100 0.013 0.000 1.497 370 T CB 1.195 70.070 68.868 0.012 0.000 1.032 370 T HN 0.300 nan 8.240 nan 0.000 0.640 371 P HA 0.234 nan 4.420 nan 0.000 0.274 371 P C -0.236 177.050 177.300 -0.023 0.000 1.237 371 P CA -0.441 62.653 63.100 -0.010 0.000 0.793 371 P CB 1.097 32.785 31.700 -0.021 0.000 0.977 372 E N 0.806 120.985 120.200 -0.034 0.000 2.452 372 E HA -0.059 4.290 4.350 -0.002 0.000 0.261 372 E C 1.140 177.712 176.600 -0.046 0.000 0.987 372 E CA 0.170 56.548 56.400 -0.037 0.000 0.926 372 E CB 0.254 29.926 29.700 -0.047 0.000 0.934 372 E HN 0.423 nan 8.360 nan 0.000 0.452 373 E N 2.015 122.193 120.200 -0.037 0.000 2.219 373 E HA -0.191 4.158 4.350 -0.002 0.000 0.198 373 E C 1.643 178.212 176.600 -0.052 0.000 0.998 373 E CA 1.101 57.478 56.400 -0.039 0.000 0.818 373 E CB -0.020 29.663 29.700 -0.029 0.000 0.741 373 E HN 0.720 nan 8.360 nan 0.000 0.477 374 G N 0.328 109.094 108.800 -0.058 0.000 2.986 374 G HA2 0.296 4.255 3.960 -0.002 0.000 0.213 374 G HA3 0.296 4.255 3.960 -0.002 0.000 0.213 374 G C 0.385 175.223 174.900 -0.104 0.000 1.156 374 G CA 0.227 45.285 45.100 -0.070 0.000 0.763 374 G HN 0.251 nan 8.290 nan 0.000 0.547 375 A N 0.800 123.548 122.820 -0.120 0.000 2.351 375 A HA 0.609 4.928 4.320 -0.002 0.000 0.257 375 A C 0.175 177.612 177.584 -0.245 0.000 1.087 375 A CA -0.381 51.546 52.037 -0.183 0.000 0.798 375 A CB 0.487 19.387 19.000 -0.166 0.000 1.033 375 A HN 0.105 nan 8.150 nan 0.000 0.488 376 L N 1.518 122.488 121.223 -0.421 0.000 2.417 376 L HA 0.411 4.750 4.340 -0.002 0.000 0.268 376 L C 0.465 177.062 176.870 -0.456 0.000 1.158 376 L CA 0.156 54.637 54.840 -0.599 0.000 0.819 376 L CB 0.339 41.612 42.059 -1.310 0.000 1.112 376 L HN 0.629 nan 8.230 nan 0.000 0.458 377 V N 0.287 120.079 119.914 -0.204 0.000 2.864 377 V HA 0.705 4.824 4.120 -0.002 0.000 0.314 377 V C -2.367 173.806 176.094 0.132 0.000 1.073 377 V CA -1.924 60.356 62.300 -0.034 0.000 0.956 377 V CB 1.524 33.308 31.823 -0.064 0.000 1.023 377 V HN 0.704 nan 8.190 nan 0.000 0.435 378 P HA 0.214 nan 4.420 nan 0.000 0.269 378 P C -0.483 176.792 177.300 -0.042 0.000 1.215 378 P CA 0.053 63.078 63.100 -0.125 0.000 0.780 378 P CB 0.653 32.005 31.700 -0.580 0.000 0.898 379 E N 1.360 121.552 120.200 -0.013 0.000 2.374 379 E HA 0.013 4.362 4.350 -0.002 0.000 0.260 379 E C 1.448 178.042 176.600 -0.010 0.000 1.101 379 E CA -0.302 56.098 56.400 -0.000 0.000 0.907 379 E CB 0.704 30.408 29.700 0.007 0.000 1.014 379 E HN 0.468 nan 8.360 nan 0.000 0.427 380 K N 0.865 121.261 120.400 -0.007 0.000 2.103 380 K HA -0.183 4.136 4.320 -0.002 0.000 0.207 380 K C 0.526 177.124 176.600 -0.004 0.000 1.048 380 K CA 1.779 58.062 56.287 -0.008 0.000 0.930 380 K CB -0.076 32.419 32.500 -0.008 0.000 0.716 380 K HN 0.267 nan 8.250 nan 0.000 0.444 381 D N 1.188 121.586 120.400 -0.003 0.000 2.370 381 D HA 0.006 4.645 4.640 -0.002 0.000 0.230 381 D C -0.532 175.772 176.300 0.007 0.000 1.143 381 D CA -0.443 53.555 54.000 -0.004 0.000 0.834 381 D CB -0.490 40.305 40.800 -0.008 0.000 0.944 381 D HN 0.198 nan 8.370 nan 0.000 0.504 382 D N 0.065 120.478 120.400 0.022 0.000 2.586 382 D HA -0.076 4.562 4.640 -0.002 0.000 0.234 382 D C 1.050 177.396 176.300 0.076 0.000 1.132 382 D CA 0.586 54.622 54.000 0.061 0.000 0.860 382 D CB 1.030 41.893 40.800 0.106 0.000 1.159 382 D HN -0.091 nan 8.370 nan 0.000 0.490 383 T N 3.563 118.167 114.554 0.083 0.000 2.708 383 T HA -0.192 4.157 4.350 -0.002 0.000 0.266 383 T C 1.510 176.267 174.700 0.095 0.000 1.037 383 T CA 0.871 63.011 62.100 0.067 0.000 1.146 383 T CB -0.443 68.465 68.868 0.067 0.000 0.865 383 T HN 0.533 nan 8.240 nan 0.000 0.435 384 F N 1.902 121.859 119.950 0.011 0.000 2.095 384 F HA -0.074 4.452 4.527 -0.002 0.000 0.298 384 F C 1.987 177.757 175.800 -0.050 0.000 1.104 384 F CA 1.012 58.974 58.000 -0.062 0.000 1.232 384 F CB -0.749 38.190 39.000 -0.101 0.000 0.987 384 F HN 0.057 nan 8.300 nan 0.000 0.475 385 L N 0.592 121.788 121.223 -0.045 0.000 2.013 385 L HA -0.301 4.038 4.340 -0.002 0.000 0.212 385 L C 2.661 179.410 176.870 -0.201 0.000 1.073 385 L CA 2.320 57.073 54.840 -0.145 0.000 0.753 385 L CB -0.877 41.220 42.059 0.063 0.000 0.890 385 L HN 0.261 nan 8.230 nan 0.000 0.432 386 K N 0.191 120.518 120.400 -0.122 0.000 2.155 386 K HA -0.125 4.194 4.320 -0.002 0.000 0.203 386 K C 1.959 178.461 176.600 -0.163 0.000 1.052 386 K CA 1.188 57.403 56.287 -0.121 0.000 0.948 386 K CB -0.268 32.186 32.500 -0.077 0.000 0.728 386 K HN 0.272 nan 8.250 nan 0.000 0.448 387 L N 0.936 122.046 121.223 -0.188 0.000 2.109 387 L HA 0.004 4.343 4.340 -0.002 0.000 0.207 387 L C 2.851 179.557 176.870 -0.274 0.000 1.086 387 L CA 0.932 55.657 54.840 -0.191 0.000 0.760 387 L CB -0.605 41.376 42.059 -0.129 0.000 0.910 387 L HN 0.334 nan 8.230 nan 0.000 0.437 388 A N -0.574 121.967 122.820 -0.465 0.000 1.933 388 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 388 A C 2.561 179.948 177.584 -0.329 0.000 1.175 388 A CA 2.039 53.759 52.037 -0.528 0.000 0.628 388 A CB -0.614 17.805 19.000 -0.968 0.000 0.814 388 A HN 0.355 nan 8.150 nan 0.000 0.444 389 S N -0.425 115.112 115.700 -0.272 0.000 2.383 389 S HA -0.001 4.468 4.470 -0.002 0.000 0.227 389 S C 2.148 176.653 174.600 -0.158 0.000 1.026 389 S CA 1.458 59.549 58.200 -0.181 0.000 0.981 389 S CB -0.439 62.678 63.200 -0.139 0.000 0.818 389 S HN 0.796 nan 8.310 nan 0.000 0.472 390 A N 0.864 123.588 122.820 -0.160 0.000 1.930 390 A HA 0.063 4.382 4.320 -0.002 0.000 0.217 390 A C 2.048 179.540 177.584 -0.155 0.000 1.175 390 A CA 1.478 53.432 52.037 -0.137 0.000 0.627 390 A CB -0.606 18.318 19.000 -0.127 0.000 0.815 390 A HN 0.576 nan 8.150 nan 0.000 0.443 391 L N -0.953 120.154 121.223 -0.193 0.000 2.446 391 L HA 0.182 4.521 4.340 -0.002 0.000 0.219 391 L C 0.636 177.359 176.870 -0.246 0.000 1.116 391 L CA 1.332 56.027 54.840 -0.241 0.000 0.844 391 L CB -0.697 41.194 42.059 -0.281 0.000 0.970 391 L HN 0.564 nan 8.230 nan 0.000 0.457 392 N N -1.003 117.577 118.700 -0.200 0.000 2.783 392 N HA -0.248 4.491 4.740 -0.002 0.000 0.247 392 N C -0.599 174.811 175.510 -0.166 0.000 1.089 392 N CA 0.869 53.822 53.050 -0.163 0.000 0.690 392 N CB -1.587 36.816 38.487 -0.140 0.000 0.991 392 N HN 0.353 nan 8.380 nan 0.000 0.552 393 L N 0.326 121.432 121.223 -0.194 0.000 2.312 393 L HA 0.554 4.893 4.340 -0.002 0.000 0.281 393 L C 0.546 177.352 176.870 -0.105 0.000 1.070 393 L CA -0.202 54.545 54.840 -0.155 0.000 0.805 393 L CB 1.344 43.296 42.059 -0.179 0.000 1.174 393 L HN 0.234 nan 8.230 nan 0.000 0.434 394 S N 1.466 117.154 115.700 -0.021 0.000 2.549 394 S HA 0.090 4.559 4.470 -0.002 0.000 0.286 394 S C 1.044 175.701 174.600 0.094 0.000 1.314 394 S CA 0.195 58.417 58.200 0.037 0.000 1.062 394 S CB 0.372 63.618 63.200 0.077 0.000 0.865 394 S HN 0.841 nan 8.310 nan 0.000 0.498 395 T N 1.864 116.495 114.554 0.128 0.000 3.163 395 T HA 0.310 4.659 4.350 -0.002 0.000 0.252 395 T C 0.372 175.331 174.700 0.431 0.000 1.056 395 T CA -0.258 62.015 62.100 0.288 0.000 0.947 395 T CB -0.127 68.876 68.868 0.224 0.000 1.016 395 T HN 0.535 nan 8.240 nan 0.000 0.554 396 K N 1.469 122.047 120.400 0.295 0.000 2.127 396 K HA 0.312 4.631 4.320 -0.002 0.000 0.240 396 K C -0.153 176.634 176.600 0.312 0.000 1.024 396 K CA -0.626 55.812 56.287 0.252 0.000 0.918 396 K CB 0.411 33.015 32.500 0.174 0.000 1.108 396 K HN 0.097 nan 8.250 nan 0.000 0.485 397 N N 0.538 119.382 118.700 0.240 0.000 3.111 397 N HA 0.073 4.812 4.740 -0.002 0.000 0.302 397 N C -0.784 174.987 175.510 0.435 0.000 1.317 397 N CA -0.448 52.798 53.050 0.325 0.000 1.151 397 N CB 0.343 38.941 38.487 0.185 0.000 1.456 397 N HN 0.421 nan 8.380 nan 0.000 0.547 398 A N 0.998 124.037 122.820 0.364 0.000 2.248 398 A HA 0.574 4.892 4.320 -0.002 0.000 0.316 398 A C -2.260 175.340 177.584 0.025 0.000 1.101 398 A CA -1.603 50.601 52.037 0.278 0.000 0.875 398 A CB 0.345 19.439 19.000 0.157 0.000 1.207 398 A HN 0.098 nan 8.150 nan 0.000 0.504 399 P HA 0.076 nan 4.420 nan 0.000 0.266 399 P C -0.300 176.794 177.300 -0.343 0.000 1.193 399 P CA 0.269 62.825 63.100 -0.907 0.000 0.770 399 P CB 0.352 31.707 31.700 -0.574 0.000 0.836 400 S N 2.062 117.586 115.700 -0.293 0.000 2.593 400 S HA 0.250 4.719 4.470 -0.002 0.000 0.300 400 S C 1.577 176.195 174.600 0.029 0.000 1.267 400 S CA 1.174 59.355 58.200 -0.032 0.000 1.065 400 S CB -0.716 62.492 63.200 0.014 0.000 0.807 400 S HN 0.934 nan 8.310 nan 0.000 0.499 401 G N 2.751 111.632 108.800 0.135 0.000 2.176 401 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.253 401 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.253 401 G C 0.166 175.195 174.900 0.215 0.000 0.979 401 G CA 0.116 45.367 45.100 0.251 0.000 0.641 401 G HN 0.758 nan 8.290 nan 0.000 0.530 402 T N 1.980 116.597 114.554 0.106 0.000 2.853 402 T HA 0.494 4.843 4.350 -0.002 0.000 0.298 402 T C 0.889 175.624 174.700 0.059 0.000 0.978 402 T CA 0.181 62.326 62.100 0.075 0.000 1.152 402 T CB 0.929 69.829 68.868 0.053 0.000 0.914 402 T HN 0.360 nan 8.240 nan 0.000 0.539 403 L N 2.923 124.170 121.223 0.039 0.000 2.379 403 L HA 0.431 4.769 4.340 -0.002 0.000 0.269 403 L C 0.402 177.268 176.870 -0.007 0.000 1.084 403 L CA -1.320 53.511 54.840 -0.015 0.000 0.802 403 L CB 0.869 42.905 42.059 -0.038 0.000 1.175 403 L HN 0.304 nan 8.230 nan 0.000 0.448 404 V N 2.123 122.020 119.914 -0.029 0.000 2.584 404 V HA 0.110 4.229 4.120 -0.002 0.000 0.303 404 V C 1.199 177.289 176.094 -0.008 0.000 1.035 404 V CA 1.733 64.024 62.300 -0.015 0.000 1.172 404 V CB 0.053 31.856 31.823 -0.032 0.000 0.896 404 V HN 1.145 nan 8.190 nan 0.000 0.486 405 G N 3.801 112.605 108.800 0.006 0.000 2.279 405 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.223 405 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.223 405 G C 0.043 174.951 174.900 0.015 0.000 1.015 405 G CA 0.033 45.137 45.100 0.008 0.000 0.621 405 G HN 0.673 nan 8.290 nan 0.000 0.506 406 D N 0.525 120.936 120.400 0.019 0.000 2.370 406 D HA 0.220 4.859 4.640 -0.002 0.000 0.235 406 D C 1.471 177.790 176.300 0.032 0.000 1.228 406 D CA 0.569 54.584 54.000 0.026 0.000 0.884 406 D CB 0.538 41.358 40.800 0.033 0.000 1.201 406 D HN 0.414 nan 8.370 nan 0.000 0.456 407 K N 0.753 121.173 120.400 0.033 0.000 2.063 407 K HA -0.198 4.120 4.320 -0.002 0.000 0.208 407 K C 1.317 177.946 176.600 0.047 0.000 1.048 407 K CA 1.232 57.541 56.287 0.037 0.000 0.928 407 K CB 0.172 32.694 32.500 0.036 0.000 0.713 407 K HN 0.281 nan 8.250 nan 0.000 0.442 408 E N 0.764 120.995 120.200 0.052 0.000 2.153 408 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 408 E C 1.492 178.139 176.600 0.078 0.000 0.988 408 E CA 1.318 57.760 56.400 0.070 0.000 0.811 408 E CB -0.177 29.561 29.700 0.063 0.000 0.746 408 E HN 0.479 nan 8.360 nan 0.000 0.466 409 D N 0.135 120.574 120.400 0.065 0.000 2.317 409 D HA -0.042 4.597 4.640 -0.002 0.000 0.211 409 D C 1.261 177.597 176.300 0.059 0.000 0.966 409 D CA 0.445 54.485 54.000 0.068 0.000 0.876 409 D CB 0.174 41.006 40.800 0.053 0.000 0.927 409 D HN -0.031 nan 8.370 nan 0.000 0.519 410 R N -0.033 120.498 120.500 0.051 0.000 2.359 410 R HA 0.132 4.471 4.340 -0.002 0.000 0.231 410 R C 0.385 176.714 176.300 0.047 0.000 0.913 410 R CA -0.270 55.857 56.100 0.044 0.000 1.075 410 R CB 0.292 30.613 30.300 0.034 0.000 1.087 410 R HN -0.011 nan 8.270 nan 0.000 0.515 411 K N 2.536 122.971 120.400 0.058 0.000 2.412 411 K HA -0.018 4.301 4.320 -0.002 0.000 0.284 411 K C -0.390 176.243 176.600 0.054 0.000 1.046 411 K CA 0.166 56.489 56.287 0.059 0.000 0.999 411 K CB 0.527 33.072 32.500 0.076 0.000 0.941 411 K HN 0.076 nan 8.250 nan 0.000 0.474 412 E N 3.100 123.327 120.200 0.044 0.000 2.436 412 E HA -0.112 4.237 4.350 -0.002 0.000 0.262 412 E C -0.220 176.404 176.600 0.040 0.000 1.063 412 E CA 0.537 56.960 56.400 0.038 0.000 0.944 412 E CB 0.310 30.029 29.700 0.031 0.000 0.950 412 E HN 0.808 nan 8.360 nan 0.000 0.444 413 D N 0.496 120.918 120.400 0.036 0.000 2.702 413 D HA -0.250 4.389 4.640 -0.002 0.000 0.233 413 D C -0.527 175.797 176.300 0.040 0.000 1.164 413 D CA 0.307 54.328 54.000 0.034 0.000 0.638 413 D CB -1.416 39.400 40.800 0.027 0.000 1.041 413 D HN 0.069 nan 8.370 nan 0.000 0.422 414 L N 0.351 121.606 121.223 0.052 0.000 2.292 414 L HA 0.368 4.706 4.340 -0.002 0.000 0.284 414 L C 0.503 177.409 176.870 0.060 0.000 1.065 414 L CA -0.247 54.631 54.840 0.064 0.000 0.806 414 L CB 1.649 43.760 42.059 0.087 0.000 1.175 414 L HN 0.206 nan 8.230 nan 0.000 0.431 415 S N 2.586 118.314 115.700 0.046 0.000 2.608 415 S HA 0.383 4.852 4.470 -0.002 0.000 0.261 415 S C 0.335 174.951 174.600 0.027 0.000 1.314 415 S CA -0.261 57.955 58.200 0.025 0.000 0.992 415 S CB 0.545 63.742 63.200 -0.005 0.000 0.935 415 S HN 0.751 nan 8.310 nan 0.000 0.564 416 S N 1.783 117.479 115.700 -0.008 0.000 2.526 416 S HA 0.378 4.847 4.470 -0.002 0.000 0.220 416 S C -0.664 173.799 174.600 -0.228 0.000 1.159 416 S CA -0.466 57.707 58.200 -0.046 0.000 1.196 416 S CB -0.257 63.032 63.200 0.147 0.000 1.225 416 S HN 0.598 nan 8.310 nan 0.000 0.432 417 I N 3.098 123.450 120.570 -0.363 0.000 2.321 417 I HA 0.400 4.569 4.170 -0.002 0.000 0.291 417 I C -0.332 175.398 176.117 -0.645 0.000 0.998 417 I CA -0.398 60.676 61.300 -0.377 0.000 1.227 417 I CB 0.725 38.553 38.000 -0.287 0.000 1.368 417 I HN 0.310 nan 8.210 nan 0.000 0.466 418 H N 4.382 123.366 119.070 -0.143 0.000 2.600 418 H HA 0.240 4.795 4.556 -0.002 0.000 0.357 418 H C -1.334 173.786 175.328 -0.346 0.000 1.106 418 H CA -0.790 55.087 56.048 -0.285 0.000 1.193 418 H CB 1.417 31.102 29.762 -0.128 0.000 1.594 418 H HN 0.486 nan 8.280 nan 0.000 0.526 419 W N 2.736 123.793 121.300 -0.405 0.000 2.287 419 W HA 0.382 5.041 4.660 -0.002 0.000 0.313 419 W C 0.517 177.117 176.519 0.136 0.000 1.267 419 W CA -0.387 56.901 57.345 -0.094 0.000 1.201 419 W CB 0.787 30.091 29.460 -0.261 0.000 1.196 419 W HN 0.173 nan 8.180 nan 0.000 0.536 420 R N 2.983 123.792 120.500 0.515 0.000 2.686 420 R HA 0.349 4.688 4.340 -0.002 0.000 0.286 420 R C -1.004 175.605 176.300 0.516 0.000 0.969 420 R CA -1.408 54.909 56.100 0.362 0.000 0.898 420 R CB 1.494 31.735 30.300 -0.098 0.000 1.183 420 R HN 0.403 nan 8.270 nan 0.000 0.456 421 F N 2.442 122.518 119.950 0.210 0.000 2.429 421 F HA 0.144 4.669 4.527 -0.002 0.000 0.348 421 F C -0.086 175.658 175.800 -0.094 0.000 1.109 421 F CA -0.057 57.848 58.000 -0.159 0.000 1.232 421 F CB 0.835 39.747 39.000 -0.146 0.000 1.157 421 F HN 0.173 nan 8.300 nan 0.000 0.564 422 Q N 5.948 125.325 119.800 -0.705 0.000 2.508 422 Q HA 0.165 4.504 4.340 -0.002 0.000 0.247 422 Q C 0.989 176.394 176.000 -0.990 0.000 1.047 422 Q CA -0.515 54.953 55.803 -0.558 0.000 0.783 422 Q CB 1.323 29.963 28.738 -0.163 0.000 1.172 422 Q HN 0.772 nan 8.270 nan 0.000 0.515 423 R N 2.325 122.117 120.500 -1.179 0.000 2.133 423 R HA -0.225 4.113 4.340 -0.002 0.000 0.247 423 R C 0.809 176.880 176.300 -0.382 0.000 1.151 423 R CA 2.082 57.629 56.100 -0.922 0.000 0.971 423 R CB 0.271 30.275 30.300 -0.494 0.000 0.866 423 R HN 0.429 nan 8.270 nan 0.000 0.447 424 E N 0.135 120.174 120.200 -0.268 0.000 2.153 424 E HA -0.141 4.208 4.350 -0.002 0.000 0.194 424 E C 1.965 178.518 176.600 -0.078 0.000 0.988 424 E CA 1.367 57.685 56.400 -0.136 0.000 0.811 424 E CB -0.340 29.301 29.700 -0.098 0.000 0.746 424 E HN 0.359 nan 8.360 nan 0.000 0.466 425 L N -0.165 121.023 121.223 -0.057 0.000 2.141 425 L HA -0.092 4.247 4.340 -0.002 0.000 0.209 425 L C 2.340 179.351 176.870 0.235 0.000 1.094 425 L CA 1.019 55.926 54.840 0.113 0.000 0.763 425 L CB -0.413 41.764 42.059 0.195 0.000 0.908 425 L HN 0.408 nan 8.230 nan 0.000 0.437 426 W N 1.443 122.684 121.300 -0.098 0.000 2.453 426 W HA -0.134 4.525 4.660 -0.002 0.000 0.289 426 W C 1.679 178.151 176.519 -0.079 0.000 1.215 426 W CA 0.790 58.017 57.345 -0.197 0.000 1.297 426 W CB 0.065 29.360 29.460 -0.274 0.000 1.113 426 W HN 0.216 nan 8.180 nan 0.000 0.551 427 D N 0.965 121.244 120.400 -0.202 0.000 2.144 427 D HA -0.226 4.413 4.640 -0.002 0.000 0.199 427 D C 1.644 177.793 176.300 -0.251 0.000 0.984 427 D CA 1.940 55.781 54.000 -0.266 0.000 0.834 427 D CB -0.464 40.259 40.800 -0.128 0.000 0.955 427 D HN 0.557 nan 8.370 nan 0.000 0.465 428 E N 0.954 121.065 120.200 -0.148 0.000 2.419 428 E HA 0.049 4.398 4.350 -0.002 0.000 0.190 428 E C 0.142 176.695 176.600 -0.079 0.000 1.040 428 E CA -0.319 56.021 56.400 -0.101 0.000 0.900 428 E CB 0.028 29.699 29.700 -0.049 0.000 1.054 428 E HN -0.034 nan 8.360 nan 0.000 0.462 429 E N 3.104 123.221 120.200 -0.138 0.000 2.417 429 E HA -0.088 4.260 4.350 -0.002 0.000 0.261 429 E C 0.731 177.280 176.600 -0.086 0.000 1.000 429 E CA 0.054 56.434 56.400 -0.033 0.000 0.919 429 E CB 0.796 30.439 29.700 -0.096 0.000 0.955 429 E HN 0.178 nan 8.360 nan 0.000 0.455 430 K N 3.954 124.355 120.400 0.002 0.000 2.373 430 K HA 0.149 4.467 4.320 -0.002 0.000 0.200 430 K C 0.240 176.861 176.600 0.035 0.000 1.054 430 K CA 0.406 56.691 56.287 -0.005 0.000 1.065 430 K CB 0.545 33.047 32.500 0.003 0.000 0.886 430 K HN 0.542 nan 8.250 nan 0.000 0.546 431 E N 0.631 120.880 120.200 0.081 0.000 2.357 431 E HA 0.226 4.575 4.350 -0.002 0.000 0.202 431 E C 0.208 176.906 176.600 0.164 0.000 0.855 431 E CA -0.362 56.119 56.400 0.134 0.000 1.048 431 E CB 0.498 30.314 29.700 0.194 0.000 1.037 431 E HN -0.000 nan 8.360 nan 0.000 0.499 432 I N 3.568 124.249 120.570 0.186 0.000 2.588 432 I HA 0.090 4.259 4.170 -0.002 0.000 0.283 432 I C 0.469 176.730 176.117 0.239 0.000 1.119 432 I CA -0.078 61.383 61.300 0.270 0.000 1.419 432 I CB 0.560 38.877 38.000 0.529 0.000 1.394 432 I HN -0.094 nan 8.210 nan 0.000 0.562 433 V N 5.198 125.254 119.914 0.237 0.000 3.160 433 V HA 0.645 4.763 4.120 -0.002 0.000 0.310 433 V C -0.398 175.824 176.094 0.212 0.000 1.181 433 V CA -0.994 61.428 62.300 0.203 0.000 1.047 433 V CB 2.236 34.126 31.823 0.112 0.000 1.068 433 V HN 0.541 nan 8.190 nan 0.000 0.441 434 L N 0.000 121.334 121.223 0.185 0.000 2.949 434 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 434 L CA 0.000 54.891 54.840 0.086 0.000 0.813 434 L CB 0.000 42.104 42.059 0.075 0.000 0.961 434 L HN 0.000 nan 8.230 nan 0.000 0.502