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 3mx0_1_C DATA FIRST_RESID 27 DATA SEQUENCE KEVVLLDFAA AGGELGWLTH PYGKGWDLMQ NIMNDMPIYM YSVcNVMSGD DATA SEQUENCE QDNWLRTNWV YRGEAERIFI ELKFTVRDcN SFPGGASScK ETFNLYYAES DATA SEQUENCE DLDYGTNFQK RLFTKIDTIA PDEITVSSDF EARHVKLNVE ERSVGPLTRK DATA SEQUENCE GFYLAFQDIG AcVALLSVRV YYKKcPELLQ GLAHFPETIA GSDAPSLATV DATA SEQUENCE AGTcVDHAVV PPXXEEPRMH cAVDGEWLVP IGQcLcQAGY EKVEDAcQAc DATA SEQUENCE SPGFFKFEAS ESPcLEcPEH TLPSPEGATS cEcEEGFFRA PQDPASMPcT DATA SEQUENCE RPPSAPHYLT AVGMGAKVEL RWTPPQDSGG REDIVYSVTc EQcWPXSGEc DATA SEQUENCE GPcEASVRYS EPPHGLTRTS VTVSDLEPHM NYTFTVEARN GVSGLVTSRS DATA SEQUENCE FRTASVSIN 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 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.455 176.600 -0.242 0.000 0.988 27 K CA 0.000 56.193 56.287 -0.157 0.000 0.838 27 K CB 0.000 32.430 32.500 -0.117 0.000 1.064 28 E N 1.552 121.583 120.200 -0.282 0.000 2.568 28 E HA 0.031 4.484 4.350 0.171 0.000 0.262 28 E C -0.064 176.330 176.600 -0.345 0.000 0.961 28 E CA 0.390 56.557 56.400 -0.389 0.000 0.945 28 E CB 0.578 29.974 29.700 -0.506 0.000 0.924 28 E HN 0.393 nan 8.360 nan 0.000 0.467 29 V N 3.990 123.621 119.914 -0.472 0.000 2.347 29 V HA 0.165 4.387 4.120 0.171 0.000 0.280 29 V C 0.237 176.238 176.094 -0.156 0.000 1.021 29 V CA -0.809 61.241 62.300 -0.418 0.000 0.847 29 V CB 1.355 32.664 31.823 -0.857 0.000 0.990 29 V HN 0.361 nan 8.190 nan 0.000 0.444 30 V N 6.490 126.403 119.914 -0.000 0.000 2.607 30 V HA 0.372 4.595 4.120 0.171 0.000 0.289 30 V C 0.437 176.615 176.094 0.139 0.000 1.053 30 V CA -0.295 62.088 62.300 0.137 0.000 0.996 30 V CB 1.334 33.224 31.823 0.112 0.000 0.995 30 V HN 0.865 nan 8.190 nan 0.000 0.476 31 L N 4.557 125.880 121.223 0.167 0.000 3.393 31 L HA 0.768 5.210 4.340 0.171 0.000 0.319 31 L C -0.605 176.330 176.870 0.109 0.000 1.309 31 L CA -0.237 54.668 54.840 0.108 0.000 0.962 31 L CB 0.466 42.565 42.059 0.065 0.000 1.391 31 L HN 0.553 nan 8.230 nan 0.000 0.607 32 L N -2.665 118.646 121.223 0.146 0.000 3.285 32 L HA 0.634 5.077 4.340 0.171 0.000 0.232 32 L C -2.236 174.755 176.870 0.202 0.000 0.996 32 L CA -0.338 54.604 54.840 0.169 0.000 1.046 32 L CB 1.459 43.660 42.059 0.237 0.000 1.549 32 L HN 0.031 nan 8.230 nan 0.000 0.427 33 D N 2.162 122.671 120.400 0.181 0.000 2.934 33 D HA 0.169 4.911 4.640 0.171 0.000 0.249 33 D C 0.491 176.888 176.300 0.163 0.000 1.293 33 D CA -0.164 53.949 54.000 0.188 0.000 0.812 33 D CB 0.213 41.086 40.800 0.123 0.000 1.439 33 D HN 0.585 nan 8.370 nan 0.000 0.555 34 F N 2.979 122.996 119.950 0.111 0.000 2.048 34 F HA -0.324 4.306 4.527 0.171 0.000 0.296 34 F C 2.111 177.931 175.800 0.033 0.000 1.109 34 F CA 2.781 60.770 58.000 -0.017 0.000 1.214 34 F CB -0.158 38.914 39.000 0.119 0.000 0.963 34 F HN 0.294 nan 8.300 nan 0.000 0.491 35 A N 0.032 123.106 122.820 0.423 0.000 2.001 35 A HA -0.323 4.100 4.320 0.171 0.000 0.224 35 A C 2.209 179.807 177.584 0.023 0.000 1.203 35 A CA 2.818 55.019 52.037 0.274 0.000 0.667 35 A CB -1.674 17.479 19.000 0.256 0.000 0.823 35 A HN 0.805 nan 8.150 nan 0.000 0.473 36 A N -2.004 120.791 122.820 -0.042 0.000 2.229 36 A HA 0.598 5.020 4.320 0.171 0.000 0.211 36 A C 2.113 179.597 177.584 -0.165 0.000 1.193 36 A CA 1.107 53.102 52.037 -0.070 0.000 0.879 36 A CB -0.507 18.484 19.000 -0.014 0.000 0.911 36 A HN 1.204 nan 8.150 nan 0.000 0.492 37 A N -0.619 122.035 122.820 -0.277 0.000 2.194 37 A HA 0.268 4.690 4.320 0.171 0.000 0.220 37 A C 1.959 179.334 177.584 -0.349 0.000 1.162 37 A CA 1.559 53.405 52.037 -0.318 0.000 0.674 37 A CB -1.105 17.642 19.000 -0.423 0.000 0.789 37 A HN 1.899 nan 8.150 nan 0.000 0.470 38 G N -2.617 105.962 108.800 -0.369 0.000 2.143 38 G HA2 0.123 4.186 3.960 0.171 0.000 0.248 38 G HA3 0.123 4.186 3.960 0.171 0.000 0.248 38 G C 1.467 175.922 174.900 -0.742 0.000 0.991 38 G CA 0.717 45.588 45.100 -0.381 0.000 0.689 38 G HN 2.095 nan 8.290 nan 0.000 0.522 39 G N -0.501 107.805 108.800 -0.822 0.000 2.258 39 G HA2 -0.263 3.799 3.960 0.171 0.000 0.274 39 G HA3 -0.263 3.799 3.960 0.171 0.000 0.274 39 G C 0.485 174.998 174.900 -0.646 0.000 1.021 39 G CA 1.339 45.916 45.100 -0.871 0.000 0.798 39 G HN 1.307 nan 8.290 nan 0.000 0.507 40 E N -0.949 118.949 120.200 -0.502 0.000 2.403 40 E HA 0.450 4.902 4.350 0.171 0.000 0.188 40 E C 2.027 178.480 176.600 -0.245 0.000 1.056 40 E CA -0.169 56.044 56.400 -0.312 0.000 0.892 40 E CB -0.068 29.485 29.700 -0.246 0.000 1.049 40 E HN 0.619 nan 8.360 nan 0.000 0.465 41 L N -0.490 120.551 121.223 -0.304 0.000 2.038 41 L HA 0.278 4.721 4.340 0.171 0.000 0.205 41 L C 0.546 177.338 176.870 -0.130 0.000 1.151 41 L CA 0.914 55.585 54.840 -0.282 0.000 0.799 41 L CB -0.066 41.700 42.059 -0.488 0.000 0.926 41 L HN 0.360 nan 8.230 nan 0.000 0.457 42 G N -0.175 108.634 108.800 0.015 0.000 2.897 42 G HA2 -0.181 3.881 3.960 0.171 0.000 0.436 42 G HA3 -0.181 3.881 3.960 0.171 0.000 0.436 42 G C -0.841 174.175 174.900 0.194 0.000 1.079 42 G CA -0.574 44.664 45.100 0.230 0.000 1.090 42 G HN 0.176 nan 8.290 nan 0.000 0.480 43 W N 2.074 123.533 121.300 0.264 0.000 2.332 43 W HA 0.659 5.422 4.660 0.171 0.000 0.351 43 W C 1.077 177.678 176.519 0.137 0.000 1.195 43 W CA -1.237 56.161 57.345 0.088 0.000 1.334 43 W CB 1.129 30.474 29.460 -0.192 0.000 1.206 43 W HN 0.695 nan 8.180 nan 0.000 0.637 44 L N 1.950 123.415 121.223 0.403 0.000 2.473 44 L HA 0.364 4.806 4.340 0.171 0.000 0.268 44 L C 0.350 177.337 176.870 0.194 0.000 1.215 44 L CA 0.445 55.447 54.840 0.270 0.000 0.823 44 L CB 0.783 42.980 42.059 0.231 0.000 1.099 44 L HN 0.469 nan 8.230 nan 0.000 0.483 45 T N 0.030 114.692 114.554 0.181 0.000 2.906 45 T HA 0.477 4.930 4.350 0.171 0.000 0.295 45 T C -0.980 173.800 174.700 0.134 0.000 1.061 45 T CA -0.633 61.576 62.100 0.180 0.000 1.000 45 T CB 1.219 70.270 68.868 0.304 0.000 1.103 45 T HN 0.956 nan 8.240 nan 0.000 0.486 46 H N 1.417 120.466 119.070 -0.035 0.000 3.212 46 H HA 0.299 4.958 4.556 0.171 0.000 0.306 46 H C -3.118 172.233 175.328 0.038 0.000 1.198 46 H CA -1.644 54.334 56.048 -0.116 0.000 1.532 46 H CB 1.748 31.188 29.762 -0.537 0.000 2.133 46 H HN 0.538 nan 8.280 nan 0.000 0.395 47 P HA -0.133 nan 4.420 nan 0.000 0.261 47 P C -0.487 176.921 177.300 0.181 0.000 1.173 47 P CA 0.264 63.516 63.100 0.252 0.000 0.760 47 P CB 0.259 32.057 31.700 0.164 0.000 0.783 48 Y N 3.078 123.383 120.300 0.008 0.000 2.569 48 Y HA 0.320 4.973 4.550 0.171 0.000 0.332 48 Y C 1.522 177.456 175.900 0.056 0.000 1.120 48 Y CA 0.371 58.481 58.100 0.018 0.000 1.416 48 Y CB -0.462 37.972 38.460 -0.044 0.000 1.210 48 Y HN 0.821 nan 8.280 nan 0.000 0.528 49 G N 2.910 111.658 108.800 -0.087 0.000 2.243 49 G HA2 -0.468 3.594 3.960 0.171 0.000 0.276 49 G HA3 -0.468 3.594 3.960 0.171 0.000 0.276 49 G C 0.847 175.656 174.900 -0.151 0.000 0.997 49 G CA 1.092 46.096 45.100 -0.161 0.000 0.693 49 G HN 1.173 nan 8.290 nan 0.000 0.529 50 K N -0.606 119.729 120.400 -0.107 0.000 2.353 50 K HA 0.679 5.101 4.320 0.171 0.000 0.195 50 K C 2.164 178.773 176.600 0.014 0.000 1.031 50 K CA 1.300 57.549 56.287 -0.063 0.000 1.079 50 K CB 0.130 32.589 32.500 -0.069 0.000 0.857 50 K HN 1.026 nan 8.250 nan 0.000 0.535 51 G N -0.245 108.611 108.800 0.093 0.000 2.571 51 G HA2 0.401 4.463 3.960 0.171 0.000 0.225 51 G HA3 0.401 4.463 3.960 0.171 0.000 0.225 51 G C -0.053 174.891 174.900 0.073 0.000 1.731 51 G CA -0.052 45.109 45.100 0.102 0.000 0.858 51 G HN 0.437 nan 8.290 nan 0.000 0.611 52 W N 0.639 121.991 121.300 0.086 0.000 2.390 52 W HA 0.712 5.475 4.660 0.171 0.000 0.362 52 W C -0.573 176.010 176.519 0.107 0.000 1.206 52 W CA -0.362 57.046 57.345 0.104 0.000 1.355 52 W CB 1.135 30.710 29.460 0.191 0.000 1.278 52 W HN 0.044 nan 8.180 nan 0.000 0.653 53 D N 0.299 120.888 120.400 0.316 0.000 2.623 53 D HA 0.200 4.943 4.640 0.171 0.000 0.241 53 D C -1.693 174.553 176.300 -0.091 0.000 1.241 53 D CA -0.812 53.248 54.000 0.101 0.000 0.788 53 D CB 2.371 43.205 40.800 0.057 0.000 1.413 53 D HN 0.298 nan 8.370 nan 0.000 0.429 54 L N 1.511 122.542 121.223 -0.320 0.000 2.268 54 L HA 0.424 4.866 4.340 0.171 0.000 0.289 54 L C -1.068 175.752 176.870 -0.084 0.000 1.064 54 L CA -0.079 54.530 54.840 -0.386 0.000 0.824 54 L CB 0.108 41.822 42.059 -0.575 0.000 1.202 54 L HN 0.191 nan 8.230 nan 0.000 0.433 55 M N 3.930 123.509 119.600 -0.034 0.000 2.613 55 M HA 0.538 5.120 4.480 0.171 0.000 0.301 55 M C -0.503 175.732 176.300 -0.107 0.000 1.205 55 M CA -0.397 54.877 55.300 -0.043 0.000 0.950 55 M CB 1.499 34.080 32.600 -0.031 0.000 1.585 55 M HN 0.668 nan 8.290 nan 0.000 0.490 56 Q N 0.431 120.103 119.800 -0.213 0.000 2.350 56 Q HA 0.597 5.039 4.340 0.171 0.000 0.255 56 Q C -1.574 174.231 176.000 -0.325 0.000 0.951 56 Q CA -0.610 54.907 55.803 -0.477 0.000 0.751 56 Q CB 1.151 29.346 28.738 -0.905 0.000 1.296 56 Q HN 0.487 nan 8.270 nan 0.000 0.453 57 N N 2.607 121.164 118.700 -0.239 0.000 2.477 57 N HA 0.459 5.302 4.740 0.171 0.000 0.284 57 N C -0.737 174.699 175.510 -0.123 0.000 1.182 57 N CA -0.550 52.414 53.050 -0.142 0.000 0.949 57 N CB 1.277 39.714 38.487 -0.083 0.000 1.204 57 N HN 0.612 nan 8.380 nan 0.000 0.526 58 I N 2.008 122.532 120.570 -0.076 0.000 2.297 58 I HA 0.266 4.538 4.170 0.171 0.000 0.291 58 I C 0.194 176.296 176.117 -0.025 0.000 1.033 58 I CA -0.055 61.218 61.300 -0.044 0.000 1.253 58 I CB 0.328 38.310 38.000 -0.031 0.000 1.396 58 I HN 0.370 nan 8.210 nan 0.000 0.476 59 M N 6.128 125.722 119.600 -0.011 0.000 2.537 59 M HA 0.349 4.931 4.480 0.171 0.000 0.324 59 M C 0.665 176.972 176.300 0.011 0.000 1.187 59 M CA -0.335 54.965 55.300 0.000 0.000 0.993 59 M CB 1.090 33.695 32.600 0.008 0.000 1.666 59 M HN 0.478 nan 8.290 nan 0.000 0.461 60 N N 2.672 121.380 118.700 0.013 0.000 2.677 60 N HA -0.224 4.618 4.740 0.171 0.000 0.249 60 N C -0.909 174.610 175.510 0.016 0.000 1.073 60 N CA 1.411 54.472 53.050 0.017 0.000 0.737 60 N CB -1.195 37.306 38.487 0.023 0.000 0.999 60 N HN 0.829 nan 8.380 nan 0.000 0.543 61 D N -2.362 118.045 120.400 0.011 0.000 3.068 61 D HA -0.182 4.560 4.640 0.171 0.000 0.218 61 D C -0.165 176.144 176.300 0.015 0.000 1.145 61 D CA 0.991 54.997 54.000 0.011 0.000 0.896 61 D CB -0.828 39.978 40.800 0.011 0.000 1.105 61 D HN 0.407 nan 8.370 nan 0.000 0.423 62 M N -1.222 118.389 119.600 0.018 0.000 2.470 62 M HA 0.339 4.921 4.480 0.171 0.000 0.285 62 M C -2.701 173.619 176.300 0.033 0.000 1.213 62 M CA -1.739 53.578 55.300 0.028 0.000 0.901 62 M CB 2.084 34.704 32.600 0.033 0.000 1.718 62 M HN -0.404 nan 8.290 nan 0.000 0.469 63 P HA 0.450 nan 4.420 nan 0.000 0.271 63 P C -0.927 176.436 177.300 0.106 0.000 1.218 63 P CA -0.278 62.857 63.100 0.057 0.000 0.780 63 P CB 0.402 32.193 31.700 0.150 0.000 0.901 64 I N -0.741 119.850 120.570 0.035 0.000 2.692 64 I HA 0.537 4.810 4.170 0.171 0.000 0.293 64 I C -1.770 174.386 176.117 0.065 0.000 1.200 64 I CA -1.067 60.317 61.300 0.140 0.000 1.036 64 I CB 1.950 40.004 38.000 0.089 0.000 1.258 64 I HN 0.143 nan 8.210 nan 0.000 0.421 65 Y N 6.108 126.486 120.300 0.129 0.000 2.509 65 Y HA 0.783 5.435 4.550 0.171 0.000 0.341 65 Y C 0.178 176.311 175.900 0.389 0.000 1.038 65 Y CA -0.899 57.320 58.100 0.198 0.000 1.089 65 Y CB 2.195 40.739 38.460 0.139 0.000 1.241 65 Y HN 0.661 nan 8.280 nan 0.000 0.468 66 M N 1.285 121.119 119.600 0.390 0.000 2.421 66 M HA 0.495 5.077 4.480 0.171 0.000 0.287 66 M C -2.382 173.995 176.300 0.129 0.000 1.183 66 M CA -0.877 54.570 55.300 0.245 0.000 0.916 66 M CB 2.362 35.049 32.600 0.146 0.000 1.701 66 M HN 0.619 nan 8.290 nan 0.000 0.470 67 Y N 2.005 122.285 120.300 -0.032 0.000 2.454 67 Y HA 0.478 5.130 4.550 0.171 0.000 0.345 67 Y C 0.505 176.533 175.900 0.214 0.000 0.970 67 Y CA 0.366 58.496 58.100 0.052 0.000 1.204 67 Y CB 1.097 39.466 38.460 -0.152 0.000 1.122 67 Y HN 0.792 nan 8.280 nan 0.000 0.514 68 S N 3.252 119.161 115.700 0.348 0.000 2.578 68 S HA 0.847 5.420 4.470 0.171 0.000 0.301 68 S C -1.228 173.457 174.600 0.141 0.000 1.091 68 S CA -0.651 57.707 58.200 0.264 0.000 1.032 68 S CB 1.913 65.171 63.200 0.096 0.000 1.064 68 S HN 0.414 nan 8.310 nan 0.000 0.508 69 V N 1.227 120.986 119.914 -0.259 0.000 3.102 69 V HA 0.862 5.084 4.120 0.171 0.000 0.312 69 V C -1.251 174.662 176.094 -0.303 0.000 1.135 69 V CA -0.290 61.706 62.300 -0.507 0.000 1.022 69 V CB 2.062 33.119 31.823 -1.277 0.000 1.056 69 V HN 1.504 nan 8.190 nan 0.000 0.436 70 c N 4.252 122.717 118.600 -0.226 0.000 2.854 70 c HA 0.402 5.075 4.570 0.171 0.000 0.389 70 c C -0.988 173.068 174.090 -0.058 0.000 0.915 70 c CA -0.636 55.636 56.329 -0.095 0.000 1.236 70 c CB -0.891 41.613 42.510 -0.010 0.000 1.505 70 c HN 0.861 nan 8.230 nan 0.000 0.542 71 N N 2.630 121.281 118.700 -0.082 0.000 2.598 71 N HA 0.146 4.988 4.740 0.171 0.000 0.309 71 N C 1.487 176.967 175.510 -0.050 0.000 1.645 71 N CA 0.349 53.365 53.050 -0.056 0.000 0.936 71 N CB 1.141 39.581 38.487 -0.079 0.000 1.323 71 N HN 0.747 nan 8.380 nan 0.000 0.497 72 V N -2.052 117.842 119.914 -0.034 0.000 2.428 72 V HA -0.332 3.891 4.120 0.171 0.000 0.255 72 V C 1.853 177.892 176.094 -0.092 0.000 1.080 72 V CA 1.507 63.738 62.300 -0.116 0.000 1.083 72 V CB -0.599 31.073 31.823 -0.252 0.000 0.665 72 V HN 0.263 nan 8.190 nan 0.000 0.461 73 M N 0.794 120.373 119.600 -0.035 0.000 2.351 73 M HA 0.073 4.656 4.480 0.171 0.000 0.250 73 M C 2.499 178.783 176.300 -0.026 0.000 1.145 73 M CA 1.658 56.944 55.300 -0.023 0.000 1.192 73 M CB -1.628 30.975 32.600 0.005 0.000 1.267 73 M HN 0.410 nan 8.290 nan 0.000 0.467 74 S N 0.619 116.306 115.700 -0.021 0.000 2.461 74 S HA -0.080 4.492 4.470 0.171 0.000 0.249 74 S C 1.685 176.274 174.600 -0.019 0.000 1.012 74 S CA 1.433 59.622 58.200 -0.018 0.000 0.982 74 S CB -0.791 62.399 63.200 -0.018 0.000 0.764 74 S HN 0.785 nan 8.310 nan 0.000 0.506 75 G N 1.035 109.819 108.800 -0.028 0.000 5.219 75 G HA2 -0.308 3.754 3.960 0.171 0.000 0.267 75 G HA3 -0.308 3.754 3.960 0.171 0.000 0.267 75 G C 0.123 175.011 174.900 -0.020 0.000 1.495 75 G CA 0.336 45.420 45.100 -0.026 0.000 0.988 75 G HN 0.813 nan 8.290 nan 0.000 0.707 76 D N 2.838 123.233 120.400 -0.007 0.000 2.483 76 D HA 0.561 5.303 4.640 0.171 0.000 0.220 76 D C 0.372 176.676 176.300 0.007 0.000 1.173 76 D CA 0.285 54.287 54.000 0.004 0.000 0.964 76 D CB -0.005 40.804 40.800 0.015 0.000 1.046 76 D HN 0.459 nan 8.370 nan 0.000 0.517 77 Q N 0.969 120.766 119.800 -0.006 0.000 2.278 77 Q HA 0.445 4.887 4.340 0.171 0.000 0.257 77 Q C -1.197 174.806 176.000 0.004 0.000 0.928 77 Q CA -0.424 55.370 55.803 -0.015 0.000 0.932 77 Q CB 1.915 30.617 28.738 -0.059 0.000 1.221 77 Q HN 0.602 nan 8.270 nan 0.000 0.434 78 D N 2.402 122.828 120.400 0.044 0.000 2.735 78 D HA 0.133 4.875 4.640 0.171 0.000 0.291 78 D C -1.095 175.306 176.300 0.170 0.000 1.205 78 D CA -0.298 53.760 54.000 0.097 0.000 0.777 78 D CB 0.246 41.167 40.800 0.202 0.000 1.234 78 D HN 0.317 nan 8.370 nan 0.000 0.520 79 N N 1.742 120.466 118.700 0.039 0.000 2.444 79 N HA 0.291 5.134 4.740 0.171 0.000 0.262 79 N C -0.474 175.245 175.510 0.348 0.000 0.974 79 N CA -0.448 52.707 53.050 0.175 0.000 0.933 79 N CB 0.995 39.470 38.487 -0.020 0.000 1.137 79 N HN 0.173 nan 8.380 nan 0.000 0.498 80 W N 1.227 122.690 121.300 0.271 0.000 2.380 80 W HA 0.649 5.411 4.660 0.171 0.000 0.441 80 W C 0.018 176.566 176.519 0.048 0.000 1.762 80 W CA -0.672 56.789 57.345 0.193 0.000 1.905 80 W CB 0.410 29.768 29.460 -0.171 0.000 1.624 80 W HN 0.315 nan 8.180 nan 0.000 0.717 81 L N 1.402 122.666 121.223 0.068 0.000 2.722 81 L HA 0.248 4.691 4.340 0.171 0.000 0.244 81 L C -0.676 176.160 176.870 -0.056 0.000 1.023 81 L CA -0.326 54.328 54.840 -0.311 0.000 0.988 81 L CB 0.137 41.503 42.059 -1.154 0.000 1.245 81 L HN 0.385 nan 8.230 nan 0.000 0.508 82 R N 0.999 121.558 120.500 0.099 0.000 2.532 82 R HA 0.731 5.173 4.340 0.171 0.000 0.272 82 R C -0.110 176.184 176.300 -0.011 0.000 1.032 82 R CA 0.339 56.587 56.100 0.246 0.000 1.089 82 R CB 1.309 31.927 30.300 0.530 0.000 1.098 82 R HN 0.668 nan 8.270 nan 0.000 0.526 83 T N -0.110 114.447 114.554 0.004 0.000 2.810 83 T HA 0.224 4.676 4.350 0.171 0.000 0.277 83 T C -0.079 175.042 174.700 0.702 0.000 0.973 83 T CA -0.936 61.073 62.100 -0.152 0.000 0.949 83 T CB 0.543 69.385 68.868 -0.043 0.000 1.075 83 T HN 0.656 nan 8.240 nan 0.000 0.537 84 N N -0.842 118.395 118.700 0.894 0.000 2.437 84 N HA 0.173 5.016 4.740 0.171 0.000 0.259 84 N C -1.082 174.671 175.510 0.405 0.000 0.983 84 N CA -0.944 52.503 53.050 0.662 0.000 0.937 84 N CB 0.028 38.795 38.487 0.467 0.000 1.122 84 N HN 0.868 nan 8.380 nan 0.000 0.499 85 W N 3.109 124.445 121.300 0.060 0.000 2.525 85 W HA -0.099 4.663 4.660 0.171 0.000 0.347 85 W C -0.731 175.558 176.519 -0.383 0.000 0.931 85 W CA 0.158 57.178 57.345 -0.541 0.000 0.997 85 W CB 0.093 29.311 29.460 -0.402 0.000 1.054 85 W HN 0.327 nan 8.180 nan 0.000 0.570 86 V N 9.182 128.502 119.914 -0.990 0.000 2.432 86 V HA 0.049 4.272 4.120 0.171 0.000 0.275 86 V C 0.264 175.445 176.094 -1.522 0.000 1.043 86 V CA -0.979 60.673 62.300 -1.079 0.000 0.925 86 V CB 0.612 31.718 31.823 -1.195 0.000 0.985 86 V HN 0.332 nan 8.190 nan 0.000 0.466 87 Y N 5.391 125.013 120.300 -1.131 0.000 2.526 87 Y HA 0.090 4.742 4.550 0.171 0.000 0.330 87 Y C 1.543 177.024 175.900 -0.697 0.000 1.156 87 Y CA -0.210 57.315 58.100 -0.958 0.000 1.419 87 Y CB 0.579 38.765 38.460 -0.457 0.000 1.250 87 Y HN 0.729 nan 8.280 nan 0.000 0.540 88 R N 4.173 124.388 120.500 -0.476 0.000 2.062 88 R HA 0.114 4.556 4.340 0.171 0.000 0.229 88 R C 1.238 177.092 176.300 -0.743 0.000 1.128 88 R CA 1.419 57.239 56.100 -0.467 0.000 0.960 88 R CB -0.560 29.601 30.300 -0.233 0.000 0.855 88 R HN 1.102 nan 8.270 nan 0.000 0.432 89 G N 0.327 108.413 108.800 -1.191 0.000 2.509 89 G HA2 -0.414 3.648 3.960 0.171 0.000 0.256 89 G HA3 -0.414 3.648 3.960 0.171 0.000 0.256 89 G C 0.435 175.037 174.900 -0.497 0.000 1.152 89 G CA 0.399 44.959 45.100 -0.899 0.000 0.951 89 G HN 0.540 nan 8.290 nan 0.000 0.559 90 E N 0.706 120.634 120.200 -0.453 0.000 2.201 90 E HA 0.522 4.975 4.350 0.171 0.000 0.193 90 E C 1.606 177.963 176.600 -0.406 0.000 0.957 90 E CA 0.514 56.733 56.400 -0.302 0.000 0.858 90 E CB -0.094 29.530 29.700 -0.127 0.000 0.816 90 E HN 1.582 nan 8.360 nan 0.000 0.475 91 A N 1.705 124.019 122.820 -0.843 0.000 2.632 91 A HA -0.173 4.250 4.320 0.171 0.000 0.231 91 A C 0.614 177.961 177.584 -0.394 0.000 1.027 91 A CA 0.839 52.393 52.037 -0.806 0.000 0.759 91 A CB 0.065 18.265 19.000 -1.333 0.000 0.939 91 A HN 0.406 nan 8.150 nan 0.000 0.505 92 E N -0.087 119.962 120.200 -0.252 0.000 2.399 92 E HA 0.093 4.546 4.350 0.171 0.000 0.205 92 E C 0.520 177.015 176.600 -0.175 0.000 0.906 92 E CA 0.355 56.645 56.400 -0.183 0.000 0.998 92 E CB 0.392 30.020 29.700 -0.121 0.000 1.002 92 E HN 0.754 nan 8.360 nan 0.000 0.501 93 R N 1.293 121.690 120.500 -0.172 0.000 2.483 93 R HA 0.387 4.830 4.340 0.171 0.000 0.303 93 R C -1.215 174.972 176.300 -0.188 0.000 0.987 93 R CA -0.633 55.388 56.100 -0.133 0.000 0.881 93 R CB 0.462 30.751 30.300 -0.019 0.000 1.177 93 R HN -0.087 nan 8.270 nan 0.000 0.451 94 I N 0.769 121.232 120.570 -0.178 0.000 2.498 94 I HA 0.522 4.795 4.170 0.171 0.000 0.301 94 I C -0.740 175.447 176.117 0.116 0.000 0.984 94 I CA -0.678 60.525 61.300 -0.163 0.000 1.204 94 I CB 1.153 38.972 38.000 -0.302 0.000 1.362 94 I HN 0.440 nan 8.210 nan 0.000 0.471 95 F N 4.624 124.442 119.950 -0.220 0.000 2.469 95 F HA 0.636 5.266 4.527 0.171 0.000 0.332 95 F C -0.108 175.351 175.800 -0.568 0.000 1.103 95 F CA -1.002 56.795 58.000 -0.339 0.000 0.979 95 F CB 1.961 40.833 39.000 -0.213 0.000 1.137 95 F HN 0.290 nan 8.300 nan 0.000 0.463 96 I N 2.558 123.006 120.570 -0.203 0.000 2.448 96 I HA 0.151 4.423 4.170 0.171 0.000 0.281 96 I C -0.545 175.499 176.117 -0.122 0.000 1.027 96 I CA -0.328 60.865 61.300 -0.179 0.000 1.111 96 I CB 1.826 39.756 38.000 -0.116 0.000 1.236 96 I HN 0.618 nan 8.210 nan 0.000 0.452 97 E N 7.979 128.125 120.200 -0.090 0.000 2.042 97 E HA 0.360 4.812 4.350 0.171 0.000 0.260 97 E C -0.914 175.702 176.600 0.028 0.000 0.975 97 E CA -0.583 55.815 56.400 -0.003 0.000 0.799 97 E CB 0.704 30.449 29.700 0.075 0.000 1.131 97 E HN 0.559 nan 8.360 nan 0.000 0.423 98 L N 4.250 125.460 121.223 -0.021 0.000 2.380 98 L HA 0.295 4.738 4.340 0.171 0.000 0.273 98 L C 0.031 176.859 176.870 -0.070 0.000 1.138 98 L CA 0.081 54.872 54.840 -0.082 0.000 0.832 98 L CB 0.513 42.450 42.059 -0.203 0.000 1.124 98 L HN 0.359 nan 8.230 nan 0.000 0.454 99 K N 5.744 126.150 120.400 0.009 0.000 2.578 99 K HA 0.603 5.026 4.320 0.171 0.000 0.250 99 K C -1.066 175.718 176.600 0.307 0.000 0.955 99 K CA -0.320 56.071 56.287 0.172 0.000 0.825 99 K CB 1.735 34.331 32.500 0.159 0.000 1.151 99 K HN 0.505 nan 8.250 nan 0.000 0.432 100 F N -1.544 118.461 119.950 0.092 0.000 2.686 100 F HA 0.599 5.228 4.527 0.171 0.000 0.311 100 F C -0.758 175.087 175.800 0.075 0.000 1.128 100 F CA -1.221 56.831 58.000 0.087 0.000 0.946 100 F CB 1.765 40.852 39.000 0.146 0.000 1.336 100 F HN 0.302 nan 8.300 nan 0.000 0.457 101 T N 0.403 114.952 114.554 -0.008 0.000 2.823 101 T HA 0.664 5.117 4.350 0.171 0.000 0.279 101 T C -1.238 173.333 174.700 -0.216 0.000 0.998 101 T CA -0.672 61.312 62.100 -0.192 0.000 0.994 101 T CB 1.705 70.504 68.868 -0.115 0.000 0.960 101 T HN 0.698 nan 8.240 nan 0.000 0.448 102 V N 2.890 122.633 119.914 -0.285 0.000 2.850 102 V HA 0.697 4.920 4.120 0.171 0.000 0.315 102 V C 0.031 176.114 176.094 -0.018 0.000 1.064 102 V CA -1.149 61.080 62.300 -0.118 0.000 0.979 102 V CB 1.912 33.658 31.823 -0.129 0.000 1.039 102 V HN 1.000 nan 8.190 nan 0.000 0.452 103 R N 2.012 122.559 120.500 0.079 0.000 2.670 103 R HA 0.322 4.765 4.340 0.171 0.000 0.289 103 R C -0.953 175.473 176.300 0.211 0.000 0.965 103 R CA -0.770 55.430 56.100 0.168 0.000 0.899 103 R CB 1.373 31.821 30.300 0.247 0.000 1.173 103 R HN 0.803 nan 8.270 nan 0.000 0.456 104 D N 2.203 122.720 120.400 0.196 0.000 2.586 104 D HA -0.100 4.642 4.640 0.171 0.000 0.234 104 D C 0.449 176.910 176.300 0.268 0.000 1.132 104 D CA 0.254 54.356 54.000 0.172 0.000 0.860 104 D CB 0.656 41.538 40.800 0.136 0.000 1.159 104 D HN 0.487 nan 8.370 nan 0.000 0.490 105 c N 3.473 122.146 118.600 0.122 0.000 2.539 105 c HA 0.051 4.723 4.570 0.171 0.000 0.271 105 c C 1.232 175.371 174.090 0.082 0.000 1.412 105 c CA -0.292 56.027 56.329 -0.017 0.000 1.729 105 c CB -1.075 41.345 42.510 -0.149 0.000 1.739 105 c HN 0.516 nan 8.230 nan 0.000 0.570 106 N N 0.326 119.115 118.700 0.148 0.000 2.275 106 N HA 0.042 4.884 4.740 0.171 0.000 0.236 106 N C 0.634 176.213 175.510 0.115 0.000 1.154 106 N CA 0.167 53.285 53.050 0.112 0.000 0.866 106 N CB 0.290 38.808 38.487 0.052 0.000 1.093 106 N HN 0.542 nan 8.380 nan 0.000 0.515 107 S N -0.651 115.158 115.700 0.181 0.000 2.593 107 S HA 0.323 4.896 4.470 0.171 0.000 0.236 107 S C 0.093 174.617 174.600 -0.127 0.000 0.991 107 S CA -0.554 57.625 58.200 -0.035 0.000 0.963 107 S CB -0.371 62.714 63.200 -0.191 0.000 0.865 107 S HN 0.090 nan 8.310 nan 0.000 0.488 108 F N 2.850 122.748 119.950 -0.086 0.000 2.375 108 F HA 0.378 5.008 4.527 0.171 0.000 0.362 108 F C -1.389 174.373 175.800 -0.064 0.000 1.129 108 F CA -2.154 55.801 58.000 -0.075 0.000 1.154 108 F CB 0.877 39.845 39.000 -0.053 0.000 1.205 108 F HN 0.025 nan 8.300 nan 0.000 0.513 109 P HA -0.161 nan 4.420 nan 0.000 0.213 109 P C 1.895 179.221 177.300 0.044 0.000 1.170 109 P CA 1.470 64.572 63.100 0.004 0.000 0.898 109 P CB 0.068 31.739 31.700 -0.048 0.000 0.787 110 G N -1.663 107.176 108.800 0.066 0.000 2.442 110 G HA2 -0.077 3.986 3.960 0.171 0.000 0.219 110 G HA3 -0.077 3.986 3.960 0.171 0.000 0.219 110 G C 1.438 176.395 174.900 0.095 0.000 1.141 110 G CA 1.496 46.643 45.100 0.078 0.000 0.763 110 G HN 0.512 nan 8.290 nan 0.000 0.554 111 G N 0.254 109.163 108.800 0.181 0.000 3.444 111 G HA2 0.047 4.110 3.960 0.171 0.000 0.222 111 G HA3 0.047 4.110 3.960 0.171 0.000 0.222 111 G C 0.985 175.862 174.900 -0.038 0.000 1.358 111 G CA 1.547 46.714 45.100 0.111 0.000 0.880 111 G HN 1.966 nan 8.290 nan 0.000 0.555 112 A N -0.035 122.767 122.820 -0.030 0.000 2.157 112 A HA 0.165 4.588 4.320 0.171 0.000 0.316 112 A C 1.610 179.104 177.584 -0.149 0.000 0.978 112 A CA 1.912 53.903 52.037 -0.076 0.000 1.402 112 A CB -0.372 18.595 19.000 -0.054 0.000 0.686 112 A HN 1.675 nan 8.150 nan 0.000 0.269 113 S N 1.921 117.557 115.700 -0.107 0.000 2.387 113 S HA -0.115 4.457 4.470 0.171 0.000 0.226 113 S C 2.171 176.698 174.600 -0.122 0.000 1.026 113 S CA 1.209 59.342 58.200 -0.112 0.000 0.972 113 S CB -0.284 62.875 63.200 -0.069 0.000 0.814 113 S HN 1.195 nan 8.310 nan 0.000 0.477 114 S N 0.991 116.630 115.700 -0.101 0.000 2.444 114 S HA -0.185 4.387 4.470 0.171 0.000 0.244 114 S C 1.268 175.804 174.600 -0.107 0.000 1.025 114 S CA 0.414 58.563 58.200 -0.085 0.000 0.995 114 S CB -1.451 61.709 63.200 -0.067 0.000 0.781 114 S HN 0.643 nan 8.310 nan 0.000 0.496 115 c N 3.408 121.906 118.600 -0.170 0.000 2.133 115 c HA 0.007 4.680 4.570 0.171 0.000 0.391 115 c C 0.651 174.664 174.090 -0.128 0.000 1.507 115 c CA 0.235 56.438 56.329 -0.209 0.000 1.498 115 c CB -0.968 41.321 42.510 -0.369 0.000 2.583 115 c HN 0.528 nan 8.230 nan 0.000 0.570 116 K N 3.899 124.246 120.400 -0.089 0.000 2.349 116 K HA 0.431 4.853 4.320 0.171 0.000 0.243 116 K C 0.213 176.805 176.600 -0.014 0.000 1.058 116 K CA -0.704 55.558 56.287 -0.041 0.000 0.871 116 K CB 1.200 33.694 32.500 -0.011 0.000 1.337 116 K HN 0.632 nan 8.250 nan 0.000 0.469 117 E N 0.539 120.746 120.200 0.013 0.000 2.601 117 E HA 0.029 4.481 4.350 0.171 0.000 0.219 117 E C -0.313 176.332 176.600 0.076 0.000 0.964 117 E CA 0.099 56.521 56.400 0.037 0.000 1.050 117 E CB 1.460 31.168 29.700 0.013 0.000 1.068 117 E HN 0.626 nan 8.360 nan 0.000 0.496 118 T N -0.844 113.761 114.554 0.085 0.000 2.876 118 T HA 0.589 5.041 4.350 0.171 0.000 0.289 118 T C -0.453 174.357 174.700 0.183 0.000 1.014 118 T CA -0.879 61.263 62.100 0.069 0.000 0.986 118 T CB 1.177 70.043 68.868 -0.003 0.000 1.021 118 T HN 0.069 nan 8.240 nan 0.000 0.458 119 F N 1.144 121.185 119.950 0.151 0.000 2.746 119 F HA 0.880 5.510 4.527 0.171 0.000 0.378 119 F C -0.562 175.331 175.800 0.155 0.000 1.165 119 F CA -1.406 56.688 58.000 0.156 0.000 1.089 119 F CB 0.715 39.869 39.000 0.256 0.000 1.439 119 F HN 0.452 nan 8.300 nan 0.000 0.516 120 N N 0.283 119.247 118.700 0.441 0.000 2.272 120 N HA 0.548 5.390 4.740 0.171 0.000 0.305 120 N C -2.025 173.690 175.510 0.341 0.000 1.103 120 N CA -0.459 52.768 53.050 0.296 0.000 0.791 120 N CB 2.021 40.759 38.487 0.419 0.000 1.356 120 N HN 0.571 nan 8.380 nan 0.000 0.486 121 L N 2.798 124.102 121.223 0.135 0.000 2.313 121 L HA 0.528 4.970 4.340 0.171 0.000 0.283 121 L C -1.430 175.456 176.870 0.027 0.000 1.013 121 L CA -0.529 54.319 54.840 0.014 0.000 0.816 121 L CB 0.111 42.107 42.059 -0.104 0.000 1.236 121 L HN 0.464 nan 8.230 nan 0.000 0.419 122 Y N 4.134 124.346 120.300 -0.148 0.000 2.602 122 Y HA 0.655 5.308 4.550 0.171 0.000 0.342 122 Y C -0.491 175.266 175.900 -0.238 0.000 1.029 122 Y CA -0.938 57.110 58.100 -0.086 0.000 1.080 122 Y CB 1.788 40.407 38.460 0.265 0.000 1.284 122 Y HN 0.535 nan 8.280 nan 0.000 0.485 123 Y N -0.637 119.505 120.300 -0.265 0.000 2.588 123 Y HA 0.949 5.602 4.550 0.171 0.000 0.343 123 Y C -1.755 173.820 175.900 -0.542 0.000 1.065 123 Y CA -2.436 55.395 58.100 -0.448 0.000 1.038 123 Y CB 1.375 39.640 38.460 -0.326 0.000 1.297 123 Y HN 0.746 nan 8.280 nan 0.000 0.467 124 A N 2.480 125.281 122.820 -0.032 0.000 2.437 124 A HA 0.591 5.014 4.320 0.171 0.000 0.293 124 A C -1.548 176.238 177.584 0.336 0.000 1.038 124 A CA -0.881 51.237 52.037 0.135 0.000 0.708 124 A CB 1.183 20.197 19.000 0.024 0.000 1.251 124 A HN 0.775 nan 8.150 nan 0.000 0.409 125 E N 1.063 121.456 120.200 0.323 0.000 2.174 125 E HA 0.521 4.973 4.350 0.171 0.000 0.282 125 E C -0.725 176.037 176.600 0.270 0.000 0.992 125 E CA -0.340 56.208 56.400 0.247 0.000 0.803 125 E CB 1.795 31.599 29.700 0.173 0.000 1.090 125 E HN 0.427 nan 8.360 nan 0.000 0.396 126 S N 1.894 117.785 115.700 0.318 0.000 2.557 126 S HA 0.130 4.702 4.470 0.171 0.000 0.291 126 S C -0.148 174.624 174.600 0.287 0.000 1.116 126 S CA -0.715 57.646 58.200 0.269 0.000 0.992 126 S CB 1.211 64.522 63.200 0.185 0.000 1.028 126 S HN 0.393 nan 8.310 nan 0.000 0.484 127 D N 2.207 122.678 120.400 0.119 0.000 2.392 127 D HA 0.180 4.922 4.640 0.171 0.000 0.228 127 D C 0.456 176.719 176.300 -0.062 0.000 1.003 127 D CA 1.071 55.133 54.000 0.104 0.000 0.917 127 D CB -0.219 40.613 40.800 0.053 0.000 0.890 127 D HN 0.549 nan 8.370 nan 0.000 0.532 128 L N -4.070 116.892 121.223 -0.435 0.000 2.816 128 L HA 0.551 4.993 4.340 0.171 0.000 0.262 128 L C -0.443 175.323 176.870 -1.840 0.000 1.106 128 L CA -1.225 52.994 54.840 -1.034 0.000 0.973 128 L CB 0.934 42.680 42.059 -0.521 0.000 1.570 128 L HN -0.457 nan 8.230 nan 0.000 0.379 129 D N -1.505 118.071 120.400 -1.372 0.000 2.478 129 D HA 0.434 5.176 4.640 0.171 0.000 0.263 129 D C -0.809 175.302 176.300 -0.316 0.000 1.153 129 D CA 0.015 53.457 54.000 -0.929 0.000 1.038 129 D CB 1.277 41.815 40.800 -0.438 0.000 1.120 129 D HN 0.671 nan 8.370 nan 0.000 0.564 130 Y N -1.079 119.226 120.300 0.010 0.000 2.858 130 Y HA 0.177 4.829 4.550 0.171 0.000 0.270 130 Y C 1.567 177.499 175.900 0.054 0.000 1.063 130 Y CA -0.251 57.865 58.100 0.026 0.000 1.263 130 Y CB 1.228 39.713 38.460 0.042 0.000 1.378 130 Y HN 0.637 nan 8.280 nan 0.000 0.578 131 G N 1.776 110.715 108.800 0.233 0.000 4.293 131 G HA2 -0.518 3.545 3.960 0.171 0.000 0.222 131 G HA3 -0.518 3.545 3.960 0.171 0.000 0.222 131 G C 1.038 176.047 174.900 0.181 0.000 1.452 131 G CA 2.340 47.545 45.100 0.174 0.000 1.312 131 G HN 0.494 nan 8.290 nan 0.000 0.709 132 T N -3.512 111.132 114.554 0.149 0.000 3.285 132 T HA 0.155 4.607 4.350 0.171 0.000 0.263 132 T C 0.324 175.083 174.700 0.099 0.000 0.836 132 T CA 0.721 62.893 62.100 0.120 0.000 0.849 132 T CB -0.214 68.693 68.868 0.065 0.000 1.252 132 T HN 0.758 nan 8.240 nan 0.000 0.617 133 N N 0.976 119.710 118.700 0.056 0.000 2.301 133 N HA 0.158 5.001 4.740 0.171 0.000 0.267 133 N C -1.012 174.526 175.510 0.047 0.000 1.304 133 N CA 0.098 53.144 53.050 -0.007 0.000 0.851 133 N CB 0.053 38.464 38.487 -0.128 0.000 1.070 133 N HN 0.435 nan 8.380 nan 0.000 0.483 134 F N 3.486 123.350 119.950 -0.142 0.000 2.931 134 F HA 0.212 4.842 4.527 0.171 0.000 0.375 134 F C -0.671 174.973 175.800 -0.261 0.000 1.243 134 F CA -0.970 56.906 58.000 -0.208 0.000 1.206 134 F CB 0.685 39.587 39.000 -0.162 0.000 1.643 134 F HN 0.416 nan 8.300 nan 0.000 0.593 135 Q N 4.250 123.829 119.800 -0.368 0.000 2.296 135 Q HA 0.111 4.553 4.340 0.171 0.000 0.263 135 Q C 0.970 176.588 176.000 -0.636 0.000 1.026 135 Q CA 0.295 55.898 55.803 -0.334 0.000 0.912 135 Q CB 1.350 29.953 28.738 -0.224 0.000 1.198 135 Q HN 0.673 nan 8.270 nan 0.000 0.407 136 K N 3.569 123.640 120.400 -0.549 0.000 2.555 136 K HA -0.053 4.369 4.320 0.171 0.000 0.193 136 K C 0.550 176.861 176.600 -0.482 0.000 1.032 136 K CA 0.543 56.355 56.287 -0.792 0.000 1.004 136 K CB 0.270 32.380 32.500 -0.651 0.000 0.804 136 K HN 0.621 nan 8.250 nan 0.000 0.496 137 R N 0.393 120.729 120.500 -0.273 0.000 2.552 137 R HA 0.135 4.577 4.340 0.171 0.000 0.314 137 R C 0.309 176.593 176.300 -0.026 0.000 1.041 137 R CA -0.059 55.983 56.100 -0.098 0.000 1.076 137 R CB 0.163 30.424 30.300 -0.064 0.000 1.290 137 R HN 0.105 nan 8.270 nan 0.000 0.563 138 L N -0.411 120.812 121.223 0.001 0.000 3.298 138 L HA 0.404 4.846 4.340 0.171 0.000 0.296 138 L C -0.325 176.715 176.870 0.284 0.000 1.237 138 L CA -0.368 54.543 54.840 0.119 0.000 1.038 138 L CB 0.355 42.487 42.059 0.123 0.000 1.423 138 L HN 0.087 nan 8.230 nan 0.000 0.605 139 F N 1.891 121.817 119.950 -0.041 0.000 2.541 139 F HA 0.195 4.824 4.527 0.171 0.000 0.351 139 F C 1.010 176.889 175.800 0.132 0.000 1.209 139 F CA -0.499 57.544 58.000 0.073 0.000 1.277 139 F CB 0.680 39.758 39.000 0.130 0.000 1.632 139 F HN -0.063 nan 8.300 nan 0.000 0.619 140 T N 2.628 117.106 114.554 -0.127 0.000 2.891 140 T HA -0.168 4.284 4.350 0.171 0.000 0.296 140 T C 0.355 174.775 174.700 -0.466 0.000 1.025 140 T CA 0.327 62.222 62.100 -0.340 0.000 1.149 140 T CB 0.216 68.700 68.868 -0.640 0.000 1.007 140 T HN 0.405 nan 8.240 nan 0.000 0.528 141 K N 4.442 124.539 120.400 -0.505 0.000 2.349 141 K HA 0.191 4.613 4.320 0.171 0.000 0.289 141 K C 1.029 177.331 176.600 -0.495 0.000 1.064 141 K CA -0.400 55.379 56.287 -0.846 0.000 0.947 141 K CB 0.161 32.160 32.500 -0.836 0.000 1.007 141 K HN 0.532 nan 8.250 nan 0.000 0.478 142 I N 2.013 122.334 120.570 -0.415 0.000 2.087 142 I HA -0.152 4.121 4.170 0.171 0.000 0.231 142 I C 0.660 176.652 176.117 -0.209 0.000 1.058 142 I CA 1.159 62.331 61.300 -0.215 0.000 1.328 142 I CB -0.010 37.919 38.000 -0.119 0.000 1.079 142 I HN 0.748 nan 8.210 nan 0.000 0.397 143 D N -1.608 118.665 120.400 -0.211 0.000 2.648 143 D HA 0.184 4.926 4.640 0.171 0.000 0.244 143 D C -1.118 175.090 176.300 -0.152 0.000 1.244 143 D CA -0.420 53.481 54.000 -0.164 0.000 0.772 143 D CB 1.468 42.191 40.800 -0.129 0.000 1.379 143 D HN -0.112 nan 8.370 nan 0.000 0.428 144 T N 2.231 116.707 114.554 -0.130 0.000 2.832 144 T HA 0.451 4.903 4.350 0.171 0.000 0.296 144 T C 0.113 174.709 174.700 -0.173 0.000 0.968 144 T CA -0.442 61.581 62.100 -0.129 0.000 1.107 144 T CB 0.204 69.019 68.868 -0.089 0.000 0.916 144 T HN 0.212 nan 8.240 nan 0.000 0.517 145 I N 1.937 122.327 120.570 -0.300 0.000 2.525 145 I HA 0.840 5.113 4.170 0.171 0.000 0.301 145 I C 0.236 176.199 176.117 -0.256 0.000 0.992 145 I CA -1.475 59.615 61.300 -0.350 0.000 1.162 145 I CB 0.853 38.443 38.000 -0.683 0.000 1.332 145 I HN 0.738 nan 8.210 nan 0.000 0.458 146 A N 5.632 128.425 122.820 -0.046 0.000 2.604 146 A HA 0.815 5.238 4.320 0.171 0.000 0.295 146 A C -2.986 174.673 177.584 0.124 0.000 1.067 146 A CA -1.083 50.973 52.037 0.032 0.000 0.683 146 A CB 1.615 20.611 19.000 -0.007 0.000 1.281 146 A HN 0.526 nan 8.150 nan 0.000 0.407 147 P HA 0.339 nan 4.420 nan 0.000 0.282 147 P C -0.358 176.950 177.300 0.012 0.000 1.262 147 P CA -0.007 63.075 63.100 -0.031 0.000 0.773 147 P CB 0.807 32.394 31.700 -0.187 0.000 0.879 148 D N 0.969 121.401 120.400 0.052 0.000 2.190 148 D HA -0.150 4.593 4.640 0.171 0.000 0.200 148 D C 0.562 176.870 176.300 0.014 0.000 0.992 148 D CA 1.669 55.693 54.000 0.040 0.000 0.854 148 D CB 0.321 41.156 40.800 0.059 0.000 0.936 148 D HN 0.522 nan 8.370 nan 0.000 0.462 149 E N -0.885 119.308 120.200 -0.011 0.000 2.430 149 E HA 0.414 4.866 4.350 0.171 0.000 0.279 149 E C -1.348 175.223 176.600 -0.048 0.000 1.003 149 E CA -0.645 55.745 56.400 -0.016 0.000 0.801 149 E CB 1.932 31.631 29.700 -0.002 0.000 1.313 149 E HN -0.208 nan 8.360 nan 0.000 0.459 150 I N 1.656 122.214 120.570 -0.021 0.000 2.647 150 I HA 0.244 4.516 4.170 0.171 0.000 0.295 150 I C -0.323 175.805 176.117 0.018 0.000 1.078 150 I CA -0.770 60.522 61.300 -0.014 0.000 1.048 150 I CB 2.058 40.067 38.000 0.014 0.000 1.239 150 I HN 0.478 nan 8.210 nan 0.000 0.421 151 T N 4.077 118.648 114.554 0.028 0.000 2.739 151 T HA 0.450 4.902 4.350 0.171 0.000 0.298 151 T C 0.277 175.130 174.700 0.255 0.000 0.929 151 T CA -0.517 61.629 62.100 0.076 0.000 1.014 151 T CB 0.458 69.294 68.868 -0.053 0.000 0.914 151 T HN 0.290 nan 8.240 nan 0.000 0.509 152 V N 2.633 122.686 119.914 0.232 0.000 3.134 152 V HA 0.219 4.442 4.120 0.171 0.000 0.313 152 V C 1.655 177.903 176.094 0.256 0.000 1.069 152 V CA -0.744 61.678 62.300 0.203 0.000 1.048 152 V CB 1.111 32.999 31.823 0.109 0.000 1.119 152 V HN 0.912 nan 8.190 nan 0.000 0.461 153 S N 1.798 117.500 115.700 0.002 0.000 2.369 153 S HA -0.247 4.325 4.470 0.171 0.000 0.225 153 S C 2.018 176.649 174.600 0.052 0.000 1.043 153 S CA 2.101 60.201 58.200 -0.166 0.000 1.074 153 S CB -0.681 62.420 63.200 -0.165 0.000 0.962 153 S HN 0.918 nan 8.310 nan 0.000 0.433 154 S N 1.975 117.713 115.700 0.063 0.000 2.434 154 S HA -0.220 4.353 4.470 0.171 0.000 0.243 154 S C 1.278 175.962 174.600 0.139 0.000 1.045 154 S CA 1.577 59.826 58.200 0.081 0.000 1.019 154 S CB -0.546 62.690 63.200 0.060 0.000 0.811 154 S HN 0.450 nan 8.310 nan 0.000 0.485 155 D N 0.060 120.599 120.400 0.232 0.000 2.249 155 D HA 0.123 4.865 4.640 0.171 0.000 0.205 155 D C 1.397 177.820 176.300 0.205 0.000 0.962 155 D CA 0.528 54.654 54.000 0.210 0.000 0.860 155 D CB -0.100 40.805 40.800 0.174 0.000 0.955 155 D HN 0.358 nan 8.370 nan 0.000 0.505 156 F N 1.830 121.781 119.950 0.002 0.000 2.053 156 F HA -0.073 4.556 4.527 0.171 0.000 0.292 156 F C 2.421 178.220 175.800 -0.002 0.000 1.125 156 F CA 0.948 58.943 58.000 -0.008 0.000 1.193 156 F CB -1.043 37.938 39.000 -0.031 0.000 0.996 156 F HN -0.036 nan 8.300 nan 0.000 0.470 157 E N 0.539 120.868 120.200 0.216 0.000 2.219 157 E HA -0.188 4.265 4.350 0.171 0.000 0.198 157 E C 1.773 178.418 176.600 0.074 0.000 0.998 157 E CA 1.556 58.020 56.400 0.106 0.000 0.818 157 E CB -0.687 29.050 29.700 0.062 0.000 0.741 157 E HN 0.326 nan 8.360 nan 0.000 0.477 158 A N 0.356 123.223 122.820 0.078 0.000 2.140 158 A HA 0.259 4.682 4.320 0.171 0.000 0.209 158 A C 0.633 178.248 177.584 0.051 0.000 1.181 158 A CA 0.274 52.342 52.037 0.051 0.000 0.824 158 A CB 0.028 19.052 19.000 0.040 0.000 0.879 158 A HN 0.121 nan 8.150 nan 0.000 0.480 159 R N -0.069 120.466 120.500 0.059 0.000 3.122 159 R HA -0.136 4.306 4.340 0.171 0.000 0.262 159 R C -0.589 175.753 176.300 0.071 0.000 1.035 159 R CA 0.550 56.666 56.100 0.027 0.000 0.685 159 R CB -2.475 27.833 30.300 0.014 0.000 1.254 159 R HN 0.841 nan 8.270 nan 0.000 0.398 160 H N 0.066 119.104 119.070 -0.053 0.000 2.458 160 H HA 0.364 5.023 4.556 0.171 0.000 0.330 160 H C -0.067 175.210 175.328 -0.085 0.000 1.111 160 H CA -0.782 55.238 56.048 -0.048 0.000 1.245 160 H CB 1.148 30.896 29.762 -0.023 0.000 1.456 160 H HN -0.002 nan 8.280 nan 0.000 0.488 161 V N 5.994 125.703 119.914 -0.342 0.000 2.408 161 V HA 0.116 4.338 4.120 0.171 0.000 0.267 161 V C 0.094 175.902 176.094 -0.476 0.000 1.047 161 V CA -0.288 61.810 62.300 -0.338 0.000 0.937 161 V CB 0.598 32.295 31.823 -0.211 0.000 0.999 161 V HN 0.659 nan 8.190 nan 0.000 0.472 162 K N 4.833 125.054 120.400 -0.300 0.000 2.354 162 K HA 0.464 4.886 4.320 0.171 0.000 0.257 162 K C -0.958 175.563 176.600 -0.131 0.000 1.062 162 K CA -0.602 55.559 56.287 -0.209 0.000 0.971 162 K CB 1.140 33.569 32.500 -0.118 0.000 1.305 162 K HN 0.474 nan 8.250 nan 0.000 0.449 163 L N 4.520 125.691 121.223 -0.086 0.000 2.313 163 L HA 0.255 4.697 4.340 0.171 0.000 0.273 163 L C -0.811 176.106 176.870 0.078 0.000 1.028 163 L CA -0.458 54.380 54.840 -0.003 0.000 0.871 163 L CB 0.464 42.533 42.059 0.016 0.000 1.242 163 L HN 0.443 nan 8.230 nan 0.000 0.434 164 N N 4.343 123.104 118.700 0.103 0.000 2.438 164 N HA 0.087 4.930 4.740 0.171 0.000 0.267 164 N C -0.434 175.320 175.510 0.406 0.000 1.222 164 N CA -0.066 53.131 53.050 0.245 0.000 0.930 164 N CB 1.202 39.850 38.487 0.268 0.000 1.083 164 N HN 0.312 nan 8.380 nan 0.000 0.476 165 V N 2.298 122.349 119.914 0.229 0.000 2.649 165 V HA 0.225 4.448 4.120 0.171 0.000 0.292 165 V C 0.492 176.670 176.094 0.141 0.000 1.055 165 V CA -0.046 62.355 62.300 0.169 0.000 1.023 165 V CB 1.060 32.951 31.823 0.113 0.000 0.992 165 V HN 0.561 nan 8.190 nan 0.000 0.480 166 E N 2.799 123.038 120.200 0.065 0.000 2.321 166 E HA 0.404 4.857 4.350 0.171 0.000 0.281 166 E C -1.002 175.577 176.600 -0.035 0.000 0.910 166 E CA -0.503 55.901 56.400 0.006 0.000 0.770 166 E CB 3.000 32.663 29.700 -0.061 0.000 1.225 166 E HN 0.895 nan 8.360 nan 0.000 0.417 167 E N 2.782 122.954 120.200 -0.047 0.000 2.312 167 E HA 0.650 5.103 4.350 0.171 0.000 0.267 167 E C -0.783 175.744 176.600 -0.122 0.000 0.894 167 E CA -0.621 55.731 56.400 -0.080 0.000 0.773 167 E CB 1.518 31.175 29.700 -0.072 0.000 1.241 167 E HN 0.294 nan 8.360 nan 0.000 0.432 168 R N 1.075 121.484 120.500 -0.151 0.000 2.733 168 R HA 0.525 4.968 4.340 0.171 0.000 0.272 168 R C -1.325 174.866 176.300 -0.182 0.000 1.029 168 R CA -0.790 55.208 56.100 -0.170 0.000 0.888 168 R CB 1.541 31.762 30.300 -0.131 0.000 1.251 168 R HN 0.766 nan 8.270 nan 0.000 0.464 169 S N -0.802 114.799 115.700 -0.166 0.000 2.688 169 S HA 0.801 5.374 4.470 0.171 0.000 0.275 169 S C -1.187 173.376 174.600 -0.060 0.000 1.175 169 S CA -0.871 57.280 58.200 -0.082 0.000 0.818 169 S CB 2.274 65.376 63.200 -0.164 0.000 1.157 169 S HN 0.468 nan 8.310 nan 0.000 0.482 170 V N -0.619 119.277 119.914 -0.030 0.000 2.885 170 V HA 0.642 4.865 4.120 0.171 0.000 0.254 170 V C -0.621 175.373 176.094 -0.167 0.000 1.772 170 V CA 0.618 62.863 62.300 -0.092 0.000 0.915 170 V CB 1.530 33.295 31.823 -0.098 0.000 1.342 170 V HN 1.784 nan 8.190 nan 0.000 0.459 171 G N 4.700 113.420 108.800 -0.132 0.000 2.441 171 G HA2 0.670 4.732 3.960 0.171 0.000 0.294 171 G HA3 0.670 4.732 3.960 0.171 0.000 0.294 171 G C -3.448 171.402 174.900 -0.083 0.000 1.393 171 G CA -0.268 44.740 45.100 -0.152 0.000 0.796 171 G HN 0.716 nan 8.290 nan 0.000 0.494 172 P HA 0.441 nan 4.420 nan 0.000 0.281 172 P C -0.060 177.166 177.300 -0.124 0.000 1.252 172 P CA -0.265 62.777 63.100 -0.096 0.000 0.778 172 P CB 1.196 32.859 31.700 -0.061 0.000 0.895 173 L N 2.372 123.491 121.223 -0.174 0.000 2.436 173 L HA 0.327 4.770 4.340 0.171 0.000 0.265 173 L C 1.655 178.469 176.870 -0.094 0.000 1.168 173 L CA -0.041 54.696 54.840 -0.172 0.000 0.815 173 L CB 0.439 42.368 42.059 -0.217 0.000 1.109 173 L HN 0.481 nan 8.230 nan 0.000 0.462 174 T N -0.400 114.126 114.554 -0.047 0.000 3.209 174 T HA 0.312 4.765 4.350 0.171 0.000 0.295 174 T C 0.315 175.023 174.700 0.013 0.000 0.977 174 T CA -0.467 61.623 62.100 -0.016 0.000 0.922 174 T CB 0.113 68.981 68.868 0.000 0.000 1.152 174 T HN 0.660 nan 8.240 nan 0.000 0.527 175 R N -1.004 119.510 120.500 0.023 0.000 2.831 175 R HA 0.697 5.139 4.340 0.171 0.000 0.266 175 R C 1.030 177.378 176.300 0.079 0.000 1.051 175 R CA -0.436 55.704 56.100 0.067 0.000 0.943 175 R CB 0.526 30.887 30.300 0.101 0.000 1.228 175 R HN -0.093 nan 8.270 nan 0.000 0.467 176 K N 0.523 121.012 120.400 0.148 0.000 2.362 176 K HA 0.098 4.520 4.320 0.171 0.000 0.200 176 K C 0.728 177.306 176.600 -0.036 0.000 1.046 176 K CA 1.539 57.942 56.287 0.194 0.000 0.952 176 K CB -0.174 32.461 32.500 0.225 0.000 0.753 176 K HN 0.757 nan 8.250 nan 0.000 0.466 177 G N -0.901 107.771 108.800 -0.213 0.000 2.632 177 G HA2 0.559 4.622 3.960 0.171 0.000 0.292 177 G HA3 0.559 4.622 3.960 0.171 0.000 0.292 177 G C -0.905 173.593 174.900 -0.670 0.000 1.465 177 G CA -0.250 44.146 45.100 -1.173 0.000 0.824 177 G HN 0.655 nan 8.290 nan 0.000 0.509 178 F N -1.224 118.229 119.950 -0.828 0.000 2.764 178 F HA 0.928 5.558 4.527 0.171 0.000 0.347 178 F C -1.759 173.740 175.800 -0.502 0.000 1.151 178 F CA -2.472 55.267 58.000 -0.435 0.000 1.021 178 F CB 1.242 40.038 39.000 -0.339 0.000 1.438 178 F HN 0.447 nan 8.300 nan 0.000 0.516 179 Y N 0.942 121.411 120.300 0.282 0.000 2.492 179 Y HA 0.666 5.319 4.550 0.171 0.000 0.346 179 Y C -0.743 175.138 175.900 -0.031 0.000 0.997 179 Y CA -1.077 57.122 58.100 0.165 0.000 1.025 179 Y CB 2.125 40.706 38.460 0.201 0.000 1.263 179 Y HN 0.500 nan 8.280 nan 0.000 0.454 180 L N 2.733 124.057 121.223 0.169 0.000 2.344 180 L HA 0.979 5.421 4.340 0.171 0.000 0.272 180 L C -0.173 176.670 176.870 -0.045 0.000 1.035 180 L CA -1.008 53.778 54.840 -0.090 0.000 0.807 180 L CB 1.650 43.603 42.059 -0.177 0.000 1.237 180 L HN 0.764 nan 8.230 nan 0.000 0.442 181 A N 1.483 124.218 122.820 -0.142 0.000 2.569 181 A HA 0.872 5.295 4.320 0.171 0.000 0.290 181 A C -1.617 175.674 177.584 -0.489 0.000 1.136 181 A CA -0.410 51.672 52.037 0.075 0.000 0.710 181 A CB 1.555 21.102 19.000 0.910 0.000 1.303 181 A HN 0.513 nan 8.150 nan 0.000 0.413 182 F N 0.880 120.828 119.950 -0.004 0.000 2.771 182 F HA 0.370 5.000 4.527 0.171 0.000 0.365 182 F C 0.161 175.899 175.800 -0.103 0.000 1.169 182 F CA -0.271 57.695 58.000 -0.057 0.000 1.093 182 F CB 1.923 40.728 39.000 -0.325 0.000 1.363 182 F HN 0.663 nan 8.300 nan 0.000 0.496 183 Q N 3.319 122.876 119.800 -0.405 0.000 2.331 183 Q HA 0.235 4.678 4.340 0.171 0.000 0.257 183 Q C -1.181 174.699 176.000 -0.200 0.000 0.957 183 Q CA -0.513 54.747 55.803 -0.905 0.000 0.923 183 Q CB 1.563 28.800 28.738 -2.501 0.000 1.212 183 Q HN 0.633 nan 8.270 nan 0.000 0.443 184 D N 3.660 124.040 120.400 -0.032 0.000 2.283 184 D HA 0.175 4.917 4.640 0.171 0.000 0.248 184 D C 0.581 176.825 176.300 -0.094 0.000 1.072 184 D CA -0.460 53.516 54.000 -0.039 0.000 0.929 184 D CB 0.787 41.406 40.800 -0.302 0.000 1.182 184 D HN 0.663 nan 8.370 nan 0.000 0.433 185 I N 0.030 120.580 120.570 -0.035 0.000 3.927 185 I HA 0.494 4.766 4.170 0.171 0.000 0.332 185 I C 0.551 176.641 176.117 -0.046 0.000 1.485 185 I CA -0.630 60.651 61.300 -0.032 0.000 1.131 185 I CB -0.078 37.923 38.000 0.002 0.000 1.092 185 I HN 0.499 nan 8.210 nan 0.000 0.410 186 G N 1.757 110.509 108.800 -0.081 0.000 2.826 186 G HA2 0.305 4.368 3.960 0.171 0.000 0.623 186 G HA3 0.305 4.368 3.960 0.171 0.000 0.623 186 G C -0.572 174.278 174.900 -0.082 0.000 1.127 186 G CA -0.320 44.723 45.100 -0.095 0.000 1.165 186 G HN 0.916 nan 8.290 nan 0.000 0.504 187 A N 0.331 123.096 122.820 -0.091 0.000 2.536 187 A HA 0.835 5.258 4.320 0.171 0.000 0.293 187 A C -0.513 177.046 177.584 -0.042 0.000 1.119 187 A CA -0.025 51.985 52.037 -0.045 0.000 0.654 187 A CB 1.258 20.271 19.000 0.022 0.000 1.291 187 A HN 1.775 nan 8.150 nan 0.000 0.439 188 c N 1.818 120.440 118.600 0.036 0.000 2.258 188 c HA 0.663 5.335 4.570 0.171 0.000 0.321 188 c C -0.004 174.107 174.090 0.036 0.000 1.168 188 c CA -0.324 56.035 56.329 0.050 0.000 1.531 188 c CB -0.851 41.768 42.510 0.181 0.000 2.095 188 c HN 0.702 nan 8.230 nan 0.000 0.449 189 V N 1.838 121.738 119.914 -0.023 0.000 3.019 189 V HA 0.961 5.184 4.120 0.171 0.000 0.317 189 V C 0.082 176.209 176.094 0.055 0.000 1.094 189 V CA -0.810 61.507 62.300 0.028 0.000 1.000 189 V CB 1.735 33.558 31.823 -0.000 0.000 1.060 189 V HN 0.773 nan 8.190 nan 0.000 0.443 190 A N 2.050 124.938 122.820 0.114 0.000 3.082 190 A HA 0.549 4.972 4.320 0.171 0.000 0.328 190 A C -0.412 177.264 177.584 0.154 0.000 1.089 190 A CA -0.326 51.780 52.037 0.114 0.000 0.802 190 A CB 0.121 19.160 19.000 0.065 0.000 1.138 190 A HN 0.891 nan 8.150 nan 0.000 0.474 191 L N 3.027 124.303 121.223 0.088 0.000 2.449 191 L HA 0.056 4.499 4.340 0.171 0.000 0.266 191 L C 0.892 177.733 176.870 -0.049 0.000 1.321 191 L CA -0.087 54.717 54.840 -0.059 0.000 1.194 191 L CB 0.007 41.848 42.059 -0.364 0.000 1.384 191 L HN 0.716 nan 8.230 nan 0.000 0.438 192 L N 0.778 122.053 121.223 0.087 0.000 2.217 192 L HA -0.021 4.421 4.340 0.171 0.000 0.211 192 L C 1.005 178.019 176.870 0.241 0.000 1.107 192 L CA 0.788 55.729 54.840 0.167 0.000 0.783 192 L CB -0.256 41.906 42.059 0.170 0.000 0.919 192 L HN 0.557 nan 8.230 nan 0.000 0.442 193 S N -0.362 115.432 115.700 0.156 0.000 2.689 193 S HA 0.487 5.059 4.470 0.171 0.000 0.274 193 S C -0.875 173.820 174.600 0.158 0.000 1.176 193 S CA -0.666 57.675 58.200 0.235 0.000 1.014 193 S CB 1.289 64.615 63.200 0.210 0.000 1.071 193 S HN -0.123 nan 8.310 nan 0.000 0.478 194 V N 4.552 124.626 119.914 0.266 0.000 2.732 194 V HA 0.775 4.997 4.120 0.171 0.000 0.310 194 V C 0.218 176.490 176.094 0.297 0.000 1.053 194 V CA -0.902 61.556 62.300 0.263 0.000 0.957 194 V CB 1.803 33.822 31.823 0.328 0.000 1.018 194 V HN 0.910 nan 8.190 nan 0.000 0.452 195 R N 2.090 122.712 120.500 0.202 0.000 3.090 195 R HA 0.516 4.958 4.340 0.171 0.000 0.279 195 R C -2.262 174.060 176.300 0.037 0.000 1.462 195 R CA -0.196 56.004 56.100 0.168 0.000 1.044 195 R CB 1.551 31.959 30.300 0.179 0.000 1.365 195 R HN 0.580 nan 8.270 nan 0.000 0.399 196 V N 5.541 125.495 119.914 0.067 0.000 2.435 196 V HA 0.625 4.848 4.120 0.171 0.000 0.290 196 V C -0.786 175.331 176.094 0.038 0.000 1.030 196 V CA -0.582 61.691 62.300 -0.045 0.000 0.881 196 V CB 1.137 33.016 31.823 0.093 0.000 0.983 196 V HN 0.656 nan 8.190 nan 0.000 0.445 197 Y N 3.614 123.986 120.300 0.119 0.000 2.655 197 Y HA 0.824 5.477 4.550 0.171 0.000 0.336 197 Y C -0.918 174.998 175.900 0.026 0.000 1.154 197 Y CA -2.382 55.765 58.100 0.079 0.000 1.055 197 Y CB 0.987 39.453 38.460 0.009 0.000 1.295 197 Y HN 0.674 nan 8.280 nan 0.000 0.465 198 Y N -0.688 119.665 120.300 0.088 0.000 2.753 198 Y HA 0.888 5.541 4.550 0.171 0.000 0.324 198 Y C -1.196 174.573 175.900 -0.218 0.000 1.147 198 Y CA -1.761 56.230 58.100 -0.181 0.000 1.173 198 Y CB 1.830 40.153 38.460 -0.228 0.000 1.361 198 Y HN 0.554 nan 8.280 nan 0.000 0.545 199 K N 1.255 121.480 120.400 -0.291 0.000 2.426 199 K HA 0.379 4.801 4.320 0.171 0.000 0.254 199 K C -1.633 174.811 176.600 -0.262 0.000 0.936 199 K CA -1.012 55.079 56.287 -0.327 0.000 0.801 199 K CB 1.963 34.291 32.500 -0.287 0.000 1.139 199 K HN 0.722 nan 8.250 nan 0.000 0.424 200 K N 1.242 121.469 120.400 -0.288 0.000 2.259 200 K HA 0.523 4.946 4.320 0.171 0.000 0.249 200 K C -0.821 175.614 176.600 -0.275 0.000 0.942 200 K CA -0.871 55.273 56.287 -0.240 0.000 0.816 200 K CB 1.497 33.879 32.500 -0.196 0.000 1.155 200 K HN 0.382 nan 8.250 nan 0.000 0.428 201 c N 3.190 121.558 118.600 -0.387 0.000 2.514 201 c HA 0.359 5.032 4.570 0.171 0.000 0.392 201 c C -1.749 172.229 174.090 -0.186 0.000 1.294 201 c CA -1.021 54.944 56.329 -0.607 0.000 1.957 201 c CB -0.215 41.387 42.510 -1.514 0.000 2.541 201 c HN 0.686 nan 8.230 nan 0.000 0.569 202 P HA 0.124 nan 4.420 nan 0.000 0.276 202 P C -0.571 176.914 177.300 0.309 0.000 1.244 202 P CA -0.179 63.023 63.100 0.170 0.000 0.801 202 P CB 0.493 32.275 31.700 0.137 0.000 1.006 203 E N 1.337 121.636 120.200 0.165 0.000 2.498 203 E HA 0.086 4.538 4.350 0.171 0.000 0.252 203 E C -0.917 175.737 176.600 0.090 0.000 1.025 203 E CA -0.051 56.422 56.400 0.120 0.000 0.938 203 E CB -0.095 29.673 29.700 0.114 0.000 0.947 203 E HN 0.260 nan 8.360 nan 0.000 0.478 204 L N 7.028 128.249 121.223 -0.003 0.000 2.406 204 L HA 0.383 4.826 4.340 0.171 0.000 0.272 204 L C -1.591 175.238 176.870 -0.069 0.000 0.980 204 L CA -0.763 54.050 54.840 -0.046 0.000 0.831 204 L CB 1.383 43.317 42.059 -0.208 0.000 1.253 204 L HN 0.656 nan 8.230 nan 0.000 0.406 205 L N 5.368 126.585 121.223 -0.009 0.000 2.287 205 L HA 0.570 5.012 4.340 0.171 0.000 0.287 205 L C -0.484 176.392 176.870 0.010 0.000 1.022 205 L CA -0.174 54.669 54.840 0.006 0.000 0.814 205 L CB 1.638 43.710 42.059 0.022 0.000 1.217 205 L HN 0.670 nan 8.230 nan 0.000 0.420 206 Q N 2.443 122.267 119.800 0.041 0.000 2.518 206 Q HA 0.415 4.858 4.340 0.171 0.000 0.254 206 Q C 0.047 176.104 176.000 0.095 0.000 0.962 206 Q CA 0.251 56.078 55.803 0.041 0.000 0.982 206 Q CB 1.823 30.558 28.738 -0.006 0.000 1.516 206 Q HN 0.762 nan 8.270 nan 0.000 0.426 207 G N 2.705 111.531 108.800 0.043 0.000 2.157 207 G HA2 -0.260 3.802 3.960 0.171 0.000 0.239 207 G HA3 -0.260 3.802 3.960 0.171 0.000 0.239 207 G C 0.372 175.271 174.900 -0.002 0.000 0.982 207 G CA -0.080 45.045 45.100 0.042 0.000 0.650 207 G HN 1.234 nan 8.290 nan 0.000 0.527 208 L N -2.538 118.672 121.223 -0.022 0.000 3.634 208 L HA -0.072 4.370 4.340 0.171 0.000 0.423 208 L C 0.768 177.576 176.870 -0.104 0.000 1.253 208 L CA 0.966 55.774 54.840 -0.053 0.000 0.885 208 L CB -1.639 40.395 42.059 -0.043 0.000 1.789 208 L HN 1.777 nan 8.230 nan 0.000 0.904 209 A N -0.909 121.815 122.820 -0.160 0.000 2.556 209 A HA 0.724 5.146 4.320 0.171 0.000 0.294 209 A C -0.923 176.384 177.584 -0.462 0.000 1.091 209 A CA -0.533 51.295 52.037 -0.348 0.000 0.704 209 A CB 1.481 20.180 19.000 -0.502 0.000 1.300 209 A HN 0.305 nan 8.150 nan 0.000 0.406 210 H N 1.667 120.361 119.070 -0.627 0.000 2.685 210 H HA 0.565 5.223 4.556 0.170 0.000 0.307 210 H C -1.849 173.124 175.328 -0.593 0.000 1.017 210 H CA -0.414 55.348 56.048 -0.477 0.000 1.237 210 H CB 0.322 29.929 29.762 -0.258 0.000 1.409 210 H HN 0.400 nan 8.280 nan 0.000 0.488 211 F N 6.886 126.430 119.950 -0.678 0.000 2.404 211 F HA 0.282 4.913 4.527 0.172 0.000 0.345 211 F C -1.573 173.811 175.800 -0.693 0.000 1.110 211 F CA -2.095 55.520 58.000 -0.642 0.000 1.130 211 F CB 0.875 39.383 39.000 -0.819 0.000 1.129 211 F HN 0.488 nan 8.300 nan 0.000 0.500 212 P HA -0.097 nan 4.420 nan 0.000 0.248 212 P C -0.664 176.696 177.300 0.101 0.000 1.331 212 P CA 0.275 63.364 63.100 -0.019 0.000 0.699 212 P CB 0.338 32.110 31.700 0.120 0.000 1.196 213 E N -0.827 119.472 120.200 0.164 0.000 2.759 213 E HA 0.189 4.641 4.350 0.171 0.000 0.318 213 E C -1.269 175.395 176.600 0.106 0.000 1.093 213 E CA -0.309 56.194 56.400 0.171 0.000 0.762 213 E CB 0.104 29.867 29.700 0.104 0.000 1.543 213 E HN 0.222 nan 8.360 nan 0.000 0.381 214 T N 1.276 115.896 114.554 0.110 0.000 2.882 214 T HA 0.486 4.938 4.350 0.171 0.000 0.287 214 T C 0.675 175.313 174.700 -0.103 0.000 0.992 214 T CA -0.861 61.246 62.100 0.011 0.000 1.076 214 T CB 1.091 69.983 68.868 0.041 0.000 0.961 214 T HN 0.233 nan 8.240 nan 0.000 0.490 215 I N 1.775 122.308 120.570 -0.062 0.000 2.342 215 I HA 0.431 4.703 4.170 0.171 0.000 0.291 215 I C 1.183 177.246 176.117 -0.091 0.000 1.010 215 I CA -1.134 60.127 61.300 -0.064 0.000 1.308 215 I CB -0.148 37.890 38.000 0.063 0.000 1.400 215 I HN 0.931 nan 8.210 nan 0.000 0.488 216 A N 5.007 127.742 122.820 -0.141 0.000 2.577 216 A HA 0.415 4.838 4.320 0.171 0.000 0.233 216 A C 0.819 178.351 177.584 -0.088 0.000 1.076 216 A CA 0.626 52.578 52.037 -0.141 0.000 0.767 216 A CB -0.235 18.673 19.000 -0.153 0.000 1.017 216 A HN 0.990 nan 8.150 nan 0.000 0.511 217 G N -0.989 107.767 108.800 -0.075 0.000 2.753 217 G HA2 0.457 4.520 3.960 0.171 0.000 0.285 217 G HA3 0.457 4.520 3.960 0.171 0.000 0.285 217 G C 0.956 175.832 174.900 -0.040 0.000 1.344 217 G CA 0.508 45.575 45.100 -0.055 0.000 1.050 217 G HN 0.893 nan 8.290 nan 0.000 0.532 218 S N -0.978 114.701 115.700 -0.034 0.000 2.303 218 S HA 0.035 4.608 4.470 0.171 0.000 0.207 218 S C 0.695 175.294 174.600 -0.001 0.000 1.025 218 S CA 0.416 58.605 58.200 -0.019 0.000 0.953 218 S CB -0.607 62.572 63.200 -0.034 0.000 0.932 218 S HN 0.531 nan 8.310 nan 0.000 0.472 219 D N 1.393 121.789 120.400 -0.008 0.000 2.694 219 D HA 0.011 4.753 4.640 0.171 0.000 0.223 219 D C 1.089 177.391 176.300 0.002 0.000 1.158 219 D CA 0.810 54.808 54.000 -0.003 0.000 0.859 219 D CB 0.454 41.251 40.800 -0.005 0.000 1.210 219 D HN 0.394 nan 8.370 nan 0.000 0.506 220 A N 4.479 127.300 122.820 0.000 0.000 1.908 220 A HA -0.139 4.284 4.320 0.171 0.000 0.218 220 A C -0.125 177.458 177.584 -0.002 0.000 1.181 220 A CA 1.367 53.404 52.037 0.000 0.000 0.627 220 A CB -1.031 17.965 19.000 -0.006 0.000 0.818 220 A HN 0.607 nan 8.150 nan 0.000 0.445 221 P HA 0.131 nan 4.420 nan 0.000 0.212 221 P C 0.368 177.667 177.300 -0.002 0.000 1.146 221 P CA 0.271 63.368 63.100 -0.005 0.000 0.891 221 P CB -0.380 31.316 31.700 -0.007 0.000 0.773 222 S N 0.242 115.942 115.700 0.001 0.000 4.263 222 S HA -0.124 4.448 4.470 0.171 0.000 0.508 222 S C 0.216 174.821 174.600 0.010 0.000 1.062 222 S CA 0.487 58.691 58.200 0.006 0.000 0.854 222 S CB -0.927 62.274 63.200 0.001 0.000 0.878 222 S HN 0.101 nan 8.310 nan 0.000 0.448 223 L N 2.753 123.996 121.223 0.033 0.000 2.342 223 L HA 0.718 5.161 4.340 0.171 0.000 0.271 223 L C 0.268 177.192 176.870 0.091 0.000 1.008 223 L CA -0.640 54.239 54.840 0.065 0.000 0.818 223 L CB 1.723 43.844 42.059 0.104 0.000 1.296 223 L HN 0.658 nan 8.230 nan 0.000 0.427 224 A N 1.027 123.883 122.820 0.061 0.000 2.331 224 A HA 0.546 4.968 4.320 0.171 0.000 0.283 224 A C -0.025 177.574 177.584 0.026 0.000 1.142 224 A CA -0.215 51.840 52.037 0.030 0.000 0.812 224 A CB 0.333 19.317 19.000 -0.028 0.000 1.074 224 A HN 0.624 nan 8.150 nan 0.000 0.497 225 T N 3.053 117.606 114.554 -0.001 0.000 3.005 225 T HA 0.338 4.791 4.350 0.171 0.000 0.323 225 T C -0.239 174.433 174.700 -0.046 0.000 1.131 225 T CA 0.015 62.052 62.100 -0.105 0.000 0.977 225 T CB -0.307 68.543 68.868 -0.032 0.000 1.055 225 T HN 0.367 nan 8.240 nan 0.000 0.562 226 V N 3.928 123.824 119.914 -0.030 0.000 2.389 226 V HA 0.437 4.659 4.120 0.171 0.000 0.264 226 V C 0.744 176.897 176.094 0.099 0.000 1.049 226 V CA -0.956 61.407 62.300 0.106 0.000 0.932 226 V CB 0.495 32.496 31.823 0.297 0.000 1.011 226 V HN 0.913 nan 8.190 nan 0.000 0.475 227 A N 4.902 127.775 122.820 0.089 0.000 2.395 227 A HA 0.594 5.016 4.320 0.171 0.000 0.286 227 A C 0.861 178.498 177.584 0.088 0.000 1.193 227 A CA 0.230 52.318 52.037 0.085 0.000 0.852 227 A CB -0.023 18.998 19.000 0.035 0.000 1.118 227 A HN 0.951 nan 8.150 nan 0.000 0.524 228 G N 1.829 110.684 108.800 0.091 0.000 2.415 228 G HA2 0.469 4.531 3.960 0.171 0.000 0.269 228 G HA3 0.469 4.531 3.960 0.171 0.000 0.269 228 G C 0.161 174.837 174.900 -0.373 0.000 1.209 228 G CA -0.074 44.734 45.100 -0.487 0.000 0.835 228 G HN 0.640 nan 8.290 nan 0.000 0.534 229 T N -0.019 114.347 114.554 -0.314 0.000 2.847 229 T HA 0.317 4.769 4.350 0.171 0.000 0.279 229 T C 0.019 174.583 174.700 -0.226 0.000 0.984 229 T CA -0.143 61.846 62.100 -0.185 0.000 0.988 229 T CB 0.548 69.363 68.868 -0.089 0.000 1.040 229 T HN 0.534 nan 8.240 nan 0.000 0.528 230 c N 3.287 121.786 118.600 -0.167 0.000 2.307 230 c HA 0.563 5.236 4.570 0.171 0.000 0.340 230 c C 1.000 174.994 174.090 -0.160 0.000 1.275 230 c CA -1.190 55.041 56.329 -0.163 0.000 1.811 230 c CB -0.662 41.772 42.510 -0.128 0.000 2.372 230 c HN 0.791 nan 8.230 nan 0.000 0.531 231 V N 2.130 121.950 119.914 -0.157 0.000 3.747 231 V HA 0.168 4.391 4.120 0.171 0.000 0.299 231 V C 0.299 176.272 176.094 -0.202 0.000 1.103 231 V CA 0.175 62.378 62.300 -0.161 0.000 1.154 231 V CB 0.354 32.100 31.823 -0.127 0.000 1.127 231 V HN 0.735 nan 8.190 nan 0.000 0.482 232 D N 1.559 121.807 120.400 -0.253 0.000 2.401 232 D HA 0.149 4.892 4.640 0.171 0.000 0.254 232 D C 0.079 176.076 176.300 -0.505 0.000 1.192 232 D CA 0.838 54.573 54.000 -0.443 0.000 0.885 232 D CB -0.462 40.050 40.800 -0.479 0.000 1.147 232 D HN 0.857 nan 8.370 nan 0.000 0.478 233 H N -0.078 118.817 119.070 -0.291 0.000 3.173 233 H HA -0.007 4.655 4.556 0.177 0.000 0.314 233 H C -0.398 174.790 175.328 -0.233 0.000 0.930 233 H CA 0.856 56.677 56.048 -0.378 0.000 0.983 233 H CB -1.451 27.799 29.762 -0.853 0.000 1.568 233 H HN 0.614 nan 8.280 nan 0.000 0.343 234 A N 1.203 123.977 122.820 -0.077 0.000 2.599 234 A HA 0.597 5.019 4.320 0.171 0.000 0.306 234 A C -1.199 176.346 177.584 -0.066 0.000 1.014 234 A CA 0.090 52.088 52.037 -0.066 0.000 0.784 234 A CB 1.454 20.404 19.000 -0.083 0.000 1.229 234 A HN 0.633 nan 8.150 nan 0.000 0.398 235 V N 1.425 121.308 119.914 -0.051 0.000 3.242 235 V HA 0.715 4.937 4.120 0.171 0.000 0.298 235 V C -0.601 175.469 176.094 -0.040 0.000 1.352 235 V CA -0.004 62.267 62.300 -0.048 0.000 1.052 235 V CB 2.250 34.048 31.823 -0.042 0.000 1.101 235 V HN 2.149 nan 8.190 nan 0.000 0.446 236 V N 4.063 123.955 119.914 -0.037 0.000 2.455 236 V HA 0.467 4.689 4.120 0.171 0.000 0.273 236 V C -1.446 174.633 176.094 -0.025 0.000 1.045 236 V CA -0.346 61.938 62.300 -0.028 0.000 0.976 236 V CB 0.945 32.754 31.823 -0.023 0.000 0.993 236 V HN 0.888 nan 8.190 nan 0.000 0.475 237 P HA 0.159 nan 4.420 nan 0.000 0.214 237 P C -1.419 175.870 177.300 -0.018 0.000 1.162 237 P CA 0.543 63.628 63.100 -0.025 0.000 0.874 237 P CB -1.131 30.554 31.700 -0.026 0.000 0.784 242 E N 4.361 124.569 120.200 0.013 0.000 2.829 242 E HA -0.013 4.440 4.350 0.171 0.000 0.264 242 E C -2.021 174.601 176.600 0.036 0.000 0.922 242 E CA -0.433 55.976 56.400 0.016 0.000 0.960 242 E CB 0.136 29.847 29.700 0.019 0.000 0.918 242 E HN 0.284 nan 8.360 nan 0.000 0.497 243 P HA 0.247 nan 4.420 nan 0.000 0.286 243 P C -0.564 176.854 177.300 0.196 0.000 1.321 243 P CA -0.024 63.134 63.100 0.096 0.000 0.790 243 P CB 0.627 32.322 31.700 -0.008 0.000 0.897 244 R N 3.016 123.639 120.500 0.206 0.000 2.673 244 R HA 0.655 5.097 4.340 0.171 0.000 0.281 244 R C -0.076 176.183 176.300 -0.068 0.000 0.991 244 R CA -0.839 55.348 56.100 0.144 0.000 0.896 244 R CB 2.068 32.389 30.300 0.035 0.000 1.201 244 R HN 0.403 nan 8.270 nan 0.000 0.457 245 M N 0.915 120.318 119.600 -0.328 0.000 2.796 245 M HA 0.417 5.000 4.480 0.171 0.000 0.303 245 M C -1.035 174.999 176.300 -0.442 0.000 1.240 245 M CA -0.752 54.206 55.300 -0.570 0.000 0.831 245 M CB 2.029 33.785 32.600 -1.406 0.000 1.750 245 M HN 0.643 nan 8.290 nan 0.000 0.484 246 H N -0.905 118.258 119.070 0.155 0.000 2.609 246 H HA 0.388 5.046 4.556 0.171 0.000 0.344 246 H C -1.107 174.348 175.328 0.212 0.000 1.040 246 H CA -0.381 55.783 56.048 0.194 0.000 1.216 246 H CB 1.797 31.600 29.762 0.069 0.000 1.529 246 H HN 0.635 nan 8.280 nan 0.000 0.519 247 c N 4.724 123.363 118.600 0.065 0.000 2.409 247 c HA 0.855 5.527 4.570 0.171 0.000 0.297 247 c C 0.611 174.593 174.090 -0.181 0.000 1.083 247 c CA -0.197 55.945 56.329 -0.312 0.000 1.515 247 c CB -2.104 40.057 42.510 -0.581 0.000 1.869 247 c HN 0.910 nan 8.230 nan 0.000 0.413 248 A N 3.883 126.619 122.820 -0.139 0.000 2.301 248 A HA 0.572 4.995 4.320 0.171 0.000 0.287 248 A C 1.186 178.714 177.584 -0.093 0.000 1.274 248 A CA 0.109 52.100 52.037 -0.077 0.000 0.865 248 A CB 0.132 19.109 19.000 -0.037 0.000 1.324 248 A HN 1.099 nan 8.150 nan 0.000 0.508 249 V N 0.295 120.186 119.914 -0.038 0.000 2.809 249 V HA -0.100 4.122 4.120 0.171 0.000 0.256 249 V C 1.287 177.398 176.094 0.028 0.000 1.080 249 V CA 2.011 64.308 62.300 -0.004 0.000 1.102 249 V CB -1.219 30.629 31.823 0.043 0.000 0.705 249 V HN 0.912 nan 8.190 nan 0.000 0.475 250 D N 0.511 120.921 120.400 0.017 0.000 2.342 250 D HA 0.212 4.954 4.640 0.171 0.000 0.221 250 D C 1.487 177.759 176.300 -0.047 0.000 1.101 250 D CA 0.362 54.392 54.000 0.051 0.000 0.837 250 D CB -0.068 40.762 40.800 0.050 0.000 0.938 250 D HN 0.455 nan 8.370 nan 0.000 0.508 251 G N 0.160 108.877 108.800 -0.139 0.000 2.221 251 G HA2 -0.294 3.768 3.960 0.171 0.000 0.265 251 G HA3 -0.294 3.768 3.960 0.171 0.000 0.265 251 G C -0.200 174.540 174.900 -0.266 0.000 1.041 251 G CA 0.197 45.154 45.100 -0.239 0.000 0.807 251 G HN 0.477 nan 8.290 nan 0.000 0.502 252 E N -1.659 118.404 120.200 -0.227 0.000 2.235 252 E HA 0.574 5.026 4.350 0.171 0.000 0.265 252 E C -0.396 176.067 176.600 -0.228 0.000 0.940 252 E CA -1.051 55.245 56.400 -0.173 0.000 0.819 252 E CB 1.216 30.883 29.700 -0.056 0.000 1.206 252 E HN 0.312 nan 8.360 nan 0.000 0.409 253 W N 1.932 123.198 121.300 -0.057 0.000 2.438 253 W HA 0.328 5.092 4.660 0.173 0.000 0.324 253 W C 0.609 177.090 176.519 -0.063 0.000 1.119 253 W CA -0.444 56.853 57.345 -0.081 0.000 1.221 253 W CB 0.901 30.281 29.460 -0.134 0.000 1.253 253 W HN 0.365 nan 8.180 nan 0.000 0.555 254 L N 2.013 123.381 121.223 0.242 0.000 3.031 254 L HA 0.222 4.665 4.340 0.171 0.000 0.167 254 L C 0.394 177.301 176.870 0.062 0.000 1.203 254 L CA -0.009 54.901 54.840 0.116 0.000 0.857 254 L CB -0.348 41.757 42.059 0.077 0.000 1.368 254 L HN 0.183 nan 8.230 nan 0.000 0.534 255 V N -0.459 119.495 119.914 0.067 0.000 2.277 255 V HA 0.444 4.667 4.120 0.171 0.000 0.269 255 V C -2.670 173.481 176.094 0.093 0.000 1.036 255 V CA -2.067 60.241 62.300 0.015 0.000 0.821 255 V CB 0.154 31.902 31.823 -0.125 0.000 1.052 255 V HN 0.066 nan 8.190 nan 0.000 0.462 256 P HA 0.443 nan 4.420 nan 0.000 0.276 256 P C -0.440 176.878 177.300 0.030 0.000 1.243 256 P CA 0.150 63.237 63.100 -0.021 0.000 0.768 256 P CB 0.735 32.400 31.700 -0.058 0.000 0.856 257 I N 3.331 123.937 120.570 0.059 0.000 2.428 257 I HA 0.497 4.769 4.170 0.171 0.000 0.279 257 I C 0.696 176.850 176.117 0.062 0.000 1.040 257 I CA 0.097 61.437 61.300 0.067 0.000 1.171 257 I CB 0.387 38.451 38.000 0.106 0.000 1.312 257 I HN 0.588 nan 8.210 nan 0.000 0.470 258 G N 5.395 114.222 108.800 0.045 0.000 2.746 258 G HA2 -0.083 3.979 3.960 0.171 0.000 0.685 258 G HA3 -0.083 3.979 3.960 0.171 0.000 0.685 258 G C -1.100 173.832 174.900 0.053 0.000 1.350 258 G CA -0.522 44.602 45.100 0.041 0.000 0.837 258 G HN 0.760 nan 8.290 nan 0.000 0.564 259 Q N -1.843 117.975 119.800 0.030 0.000 2.534 259 Q HA 0.693 5.135 4.340 0.171 0.000 0.290 259 Q C -0.814 175.181 176.000 -0.008 0.000 0.991 259 Q CA -1.040 54.776 55.803 0.022 0.000 0.783 259 Q CB 1.302 30.050 28.738 0.017 0.000 1.470 259 Q HN 1.018 nan 8.270 nan 0.000 0.406 260 c N 1.477 120.059 118.600 -0.029 0.000 2.388 260 c HA 0.628 5.301 4.570 0.171 0.000 0.362 260 c C -0.362 173.705 174.090 -0.039 0.000 1.266 260 c CA -0.294 56.006 56.329 -0.049 0.000 2.028 260 c CB -0.138 42.322 42.510 -0.083 0.000 2.440 260 c HN 0.675 nan 8.230 nan 0.000 0.547 261 L N 3.040 124.241 121.223 -0.038 0.000 2.325 261 L HA 0.399 4.842 4.340 0.171 0.000 0.278 261 L C -0.092 176.761 176.870 -0.028 0.000 1.023 261 L CA -0.350 54.471 54.840 -0.031 0.000 0.811 261 L CB 1.170 43.209 42.059 -0.033 0.000 1.249 261 L HN 0.691 nan 8.230 nan 0.000 0.431 262 c N 3.119 121.709 118.600 -0.016 0.000 2.638 262 c HA 0.106 4.779 4.570 0.171 0.000 0.410 262 c C 0.696 174.794 174.090 0.013 0.000 1.404 262 c CA -0.590 55.744 56.329 0.008 0.000 1.651 262 c CB -0.497 42.028 42.510 0.026 0.000 2.495 262 c HN 0.753 nan 8.230 nan 0.000 0.606 263 Q N 4.065 123.885 119.800 0.034 0.000 2.407 263 Q HA 0.533 4.975 4.340 0.171 0.000 0.214 263 Q C 0.207 176.256 176.000 0.081 0.000 1.043 263 Q CA -0.587 55.238 55.803 0.036 0.000 0.983 263 Q CB 0.562 29.322 28.738 0.037 0.000 1.211 263 Q HN 0.778 nan 8.270 nan 0.000 0.564 264 A N 0.271 123.111 122.820 0.033 0.000 2.591 264 A HA 0.297 4.720 4.320 0.171 0.000 0.244 264 A C 1.284 178.916 177.584 0.080 0.000 1.031 264 A CA 0.827 52.877 52.037 0.022 0.000 0.767 264 A CB -1.441 17.566 19.000 0.012 0.000 0.942 264 A HN 1.540 nan 8.150 nan 0.000 0.514 265 G N 1.119 109.910 108.800 -0.014 0.000 2.179 265 G HA2 -0.265 3.798 3.960 0.171 0.000 0.260 265 G HA3 -0.265 3.798 3.960 0.171 0.000 0.260 265 G C -0.119 174.543 174.900 -0.397 0.000 0.977 265 G CA 0.842 45.843 45.100 -0.163 0.000 0.641 265 G HN 1.080 nan 8.290 nan 0.000 0.533 266 Y N 1.129 121.385 120.300 -0.072 0.000 2.391 266 Y HA 0.556 5.201 4.550 0.159 0.000 0.341 266 Y C 0.438 176.307 175.900 -0.052 0.000 0.965 266 Y CA -0.855 57.207 58.100 -0.064 0.000 1.067 266 Y CB 1.376 39.795 38.460 -0.068 0.000 1.199 266 Y HN 0.395 nan 8.280 nan 0.000 0.450 267 E N 1.662 121.909 120.200 0.079 0.000 2.254 267 E HA 0.351 4.803 4.350 0.171 0.000 0.258 267 E C -0.915 175.706 176.600 0.036 0.000 1.033 267 E CA -1.393 55.020 56.400 0.022 0.000 0.893 267 E CB 1.541 31.222 29.700 -0.033 0.000 1.204 267 E HN 0.347 nan 8.360 nan 0.000 0.425 268 K N 1.867 122.271 120.400 0.006 0.000 2.184 268 K HA 0.161 4.583 4.320 0.171 0.000 0.259 268 K C -1.156 175.441 176.600 -0.005 0.000 1.119 268 K CA -0.326 55.964 56.287 0.005 0.000 0.991 268 K CB 0.206 32.702 32.500 -0.006 0.000 1.522 268 K HN 0.383 nan 8.250 nan 0.000 0.405 269 V N 4.844 124.760 119.914 0.003 0.000 2.408 269 V HA 0.052 4.274 4.120 0.171 0.000 0.267 269 V C 0.962 177.053 176.094 -0.004 0.000 1.047 269 V CA -0.249 62.047 62.300 -0.007 0.000 0.937 269 V CB 0.392 32.210 31.823 -0.008 0.000 0.999 269 V HN 0.962 nan 8.190 nan 0.000 0.472 270 E N 2.738 122.932 120.200 -0.009 0.000 3.365 270 E HA -0.333 4.120 4.350 0.171 0.000 0.433 270 E C 0.454 177.050 176.600 -0.006 0.000 1.581 270 E CA 2.167 58.562 56.400 -0.007 0.000 1.316 270 E CB -0.503 29.193 29.700 -0.006 0.000 1.452 270 E HN 0.859 nan 8.360 nan 0.000 0.452 271 D N 0.631 121.028 120.400 -0.006 0.000 2.363 271 D HA 0.408 5.151 4.640 0.171 0.000 0.214 271 D C -0.358 175.932 176.300 -0.015 0.000 1.093 271 D CA 0.735 54.730 54.000 -0.008 0.000 0.837 271 D CB 0.882 41.679 40.800 -0.005 0.000 0.948 271 D HN 0.288 nan 8.370 nan 0.000 0.507 272 A N -0.189 122.624 122.820 -0.012 0.000 2.606 272 A HA 0.402 4.825 4.320 0.171 0.000 0.293 272 A C -0.735 176.854 177.584 0.007 0.000 1.082 272 A CA -0.555 51.471 52.037 -0.018 0.000 0.685 272 A CB 1.061 20.044 19.000 -0.030 0.000 1.284 272 A HN 0.153 nan 8.150 nan 0.000 0.408 273 c N 1.519 120.125 118.600 0.010 0.000 2.651 273 c HA 0.405 5.078 4.570 0.171 0.000 0.410 273 c C 0.585 174.773 174.090 0.164 0.000 1.372 273 c CA 0.389 56.763 56.329 0.075 0.000 1.707 273 c CB -1.081 41.456 42.510 0.045 0.000 2.501 273 c HN 0.734 nan 8.230 nan 0.000 0.598 274 Q N 1.812 121.733 119.800 0.201 0.000 2.309 274 Q HA 0.580 5.023 4.340 0.171 0.000 0.264 274 Q C 0.025 176.194 176.000 0.282 0.000 1.008 274 Q CA -0.461 55.483 55.803 0.234 0.000 0.853 274 Q CB 1.957 30.750 28.738 0.093 0.000 1.314 274 Q HN 0.901 nan 8.270 nan 0.000 0.448 275 A N 0.962 123.913 122.820 0.218 0.000 2.536 275 A HA -0.027 4.395 4.320 0.171 0.000 0.234 275 A C -0.200 177.274 177.584 -0.183 0.000 1.076 275 A CA -0.124 51.729 52.037 -0.307 0.000 0.769 275 A CB 0.134 18.970 19.000 -0.273 0.000 1.020 275 A HN 0.869 nan 8.150 nan 0.000 0.508 276 c N 2.246 120.700 118.600 -0.242 0.000 2.540 276 c HA 0.309 4.981 4.570 0.171 0.000 0.377 276 c C 1.173 175.243 174.090 -0.034 0.000 1.274 276 c CA -0.245 56.022 56.329 -0.103 0.000 1.718 276 c CB -1.545 40.939 42.510 -0.043 0.000 2.391 276 c HN 0.812 nan 8.230 nan 0.000 0.565 277 S N 6.302 121.963 115.700 -0.065 0.000 2.810 277 S HA -0.029 4.543 4.470 0.171 0.000 0.329 277 S C -1.986 172.737 174.600 0.204 0.000 1.231 277 S CA -0.246 57.949 58.200 -0.007 0.000 1.042 277 S CB -0.071 63.028 63.200 -0.168 0.000 0.756 277 S HN 0.578 nan 8.310 nan 0.000 0.504 278 P HA 0.050 nan 4.420 nan 0.000 0.264 278 P C 0.990 178.441 177.300 0.250 0.000 1.173 278 P CA 1.251 64.441 63.100 0.150 0.000 0.761 278 P CB 0.124 31.870 31.700 0.077 0.000 0.794 279 G N 0.059 108.910 108.800 0.084 0.000 2.175 279 G HA2 -0.215 3.848 3.960 0.171 0.000 0.244 279 G HA3 -0.215 3.848 3.960 0.171 0.000 0.244 279 G C -0.189 174.441 174.900 -0.450 0.000 0.982 279 G CA -0.390 44.601 45.100 -0.182 0.000 0.641 279 G HN 0.405 nan 8.290 nan 0.000 0.527 280 F N -0.579 119.391 119.950 0.034 0.000 2.706 280 F HA 0.876 5.502 4.527 0.165 0.000 0.328 280 F C 0.157 176.102 175.800 0.242 0.000 1.123 280 F CA -1.316 56.762 58.000 0.130 0.000 0.978 280 F CB 1.185 40.246 39.000 0.101 0.000 1.404 280 F HN 0.285 nan 8.300 nan 0.000 0.497 281 F N -0.645 119.416 119.950 0.184 0.000 2.779 281 F HA 0.742 5.359 4.527 0.151 0.000 0.316 281 F C -1.710 174.139 175.800 0.081 0.000 1.164 281 F CA -1.185 56.867 58.000 0.086 0.000 0.924 281 F CB 2.406 41.438 39.000 0.054 0.000 1.348 281 F HN 0.445 nan 8.300 nan 0.000 0.467 282 K N 1.910 122.178 120.400 -0.220 0.000 2.690 282 K HA 0.203 4.625 4.320 0.171 0.000 0.264 282 K C -1.453 175.068 176.600 -0.131 0.000 1.040 282 K CA -0.588 55.501 56.287 -0.330 0.000 0.946 282 K CB 1.327 33.728 32.500 -0.166 0.000 1.268 282 K HN 0.769 nan 8.250 nan 0.000 0.473 283 F N 3.167 122.955 119.950 -0.270 0.000 2.710 283 F HA 0.247 4.791 4.527 0.028 0.000 0.298 283 F C -0.209 175.561 175.800 -0.049 0.000 1.137 283 F CA 0.510 58.466 58.000 -0.072 0.000 1.444 283 F CB 0.410 39.415 39.000 0.008 0.000 1.111 283 F HN 0.480 nan 8.300 nan 0.000 0.580 284 E N 0.314 120.255 120.200 -0.432 0.000 2.390 284 E HA 0.653 5.105 4.350 0.171 0.000 0.249 284 E C -0.815 175.636 176.600 -0.248 0.000 0.981 284 E CA -0.705 55.398 56.400 -0.494 0.000 0.860 284 E CB 0.824 30.294 29.700 -0.384 0.000 1.278 284 E HN 0.025 nan 8.360 nan 0.000 0.416 285 A N 0.953 123.652 122.820 -0.201 0.000 2.937 285 A HA 0.541 4.963 4.320 0.171 0.000 0.338 285 A C -0.644 176.884 177.584 -0.093 0.000 1.273 285 A CA -0.416 51.553 52.037 -0.113 0.000 0.937 285 A CB -0.605 18.339 19.000 -0.092 0.000 1.133 285 A HN 0.448 nan 8.150 nan 0.000 0.491 286 S N 0.012 115.661 115.700 -0.084 0.000 2.632 286 S HA 0.443 5.016 4.470 0.171 0.000 0.289 286 S C 0.430 175.001 174.600 -0.049 0.000 1.115 286 S CA -0.389 57.772 58.200 -0.066 0.000 0.889 286 S CB 1.134 64.290 63.200 -0.075 0.000 1.116 286 S HN 0.555 nan 8.310 nan 0.000 0.486 287 E N 0.880 121.057 120.200 -0.038 0.000 2.333 287 E HA -0.008 4.445 4.350 0.171 0.000 0.198 287 E C -0.019 176.561 176.600 -0.034 0.000 1.007 287 E CA 0.543 56.926 56.400 -0.030 0.000 0.845 287 E CB -0.376 29.310 29.700 -0.023 0.000 0.766 287 E HN 0.515 nan 8.360 nan 0.000 0.507 288 S N 3.353 119.028 115.700 -0.042 0.000 2.546 288 S HA 0.050 4.622 4.470 0.171 0.000 0.290 288 S C -1.940 172.627 174.600 -0.055 0.000 1.262 288 S CA -0.949 57.223 58.200 -0.047 0.000 1.083 288 S CB 0.315 63.481 63.200 -0.056 0.000 0.859 288 S HN 0.038 nan 8.310 nan 0.000 0.495 289 P HA 0.003 nan 4.420 nan 0.000 0.295 289 P C -0.314 176.947 177.300 -0.065 0.000 1.300 289 P CA -0.272 62.798 63.100 -0.051 0.000 0.801 289 P CB 0.395 32.071 31.700 -0.039 0.000 1.420 290 c N 0.339 118.904 118.600 -0.059 0.000 2.206 290 c HA 0.342 5.014 4.570 0.171 0.000 0.324 290 c C -0.281 173.881 174.090 0.119 0.000 1.120 290 c CA -0.431 55.883 56.329 -0.025 0.000 1.546 290 c CB -2.256 40.213 42.510 -0.067 0.000 2.023 290 c HN 0.236 nan 8.230 nan 0.000 0.448 291 L N 4.413 125.684 121.223 0.079 0.000 2.525 291 L HA 0.094 4.536 4.340 0.171 0.000 0.278 291 L C 1.002 178.186 176.870 0.523 0.000 1.218 291 L CA 0.803 55.783 54.840 0.234 0.000 0.878 291 L CB 0.126 42.261 42.059 0.127 0.000 1.127 291 L HN 0.661 nan 8.230 nan 0.000 0.492 292 E N 1.640 122.094 120.200 0.422 0.000 2.390 292 E HA 0.117 4.570 4.350 0.171 0.000 0.261 292 E C -0.592 176.008 176.600 0.000 0.000 1.076 292 E CA -0.836 55.628 56.400 0.106 0.000 0.905 292 E CB 0.553 30.178 29.700 -0.125 0.000 0.984 292 E HN 0.449 nan 8.360 nan 0.000 0.427 293 c N 4.636 123.083 118.600 -0.256 0.000 2.648 293 c HA 0.141 4.814 4.570 0.171 0.000 0.406 293 c C -1.447 172.461 174.090 -0.304 0.000 1.406 293 c CA -1.098 55.021 56.329 -0.349 0.000 1.610 293 c CB -1.093 41.201 42.510 -0.360 0.000 2.451 293 c HN 0.713 nan 8.230 nan 0.000 0.608 294 P HA 0.030 nan 4.420 nan 0.000 0.276 294 P C -0.394 176.759 177.300 -0.246 0.000 1.264 294 P CA 0.162 63.131 63.100 -0.217 0.000 0.815 294 P CB 0.454 32.034 31.700 -0.200 0.000 1.121 295 E N -0.843 119.219 120.200 -0.231 0.000 2.354 295 E HA 0.078 4.530 4.350 0.171 0.000 0.269 295 E C -0.138 176.229 176.600 -0.389 0.000 1.036 295 E CA -0.215 55.976 56.400 -0.348 0.000 0.876 295 E CB -0.168 29.307 29.700 -0.374 0.000 1.009 295 E HN 0.446 nan 8.360 nan 0.000 0.416 296 H N -0.456 118.392 119.070 -0.370 0.000 2.880 296 H HA -0.146 4.512 4.556 0.169 0.000 0.304 296 H C -0.641 174.356 175.328 -0.551 0.000 1.259 296 H CA 1.038 56.715 56.048 -0.617 0.000 1.153 296 H CB -1.678 27.336 29.762 -1.246 0.000 1.395 296 H HN 0.379 nan 8.280 nan 0.000 0.420 297 T N 0.554 114.935 114.554 -0.289 0.000 2.900 297 T HA 0.543 4.996 4.350 0.171 0.000 0.295 297 T C 0.457 175.033 174.700 -0.207 0.000 1.044 297 T CA -0.759 61.186 62.100 -0.258 0.000 0.995 297 T CB 1.478 70.176 68.868 -0.284 0.000 1.072 297 T HN 0.212 nan 8.240 nan 0.000 0.473 298 L N 5.430 126.547 121.223 -0.176 0.000 2.433 298 L HA 0.266 4.709 4.340 0.171 0.000 0.275 298 L C -1.873 174.910 176.870 -0.144 0.000 1.128 298 L CA -1.714 53.043 54.840 -0.138 0.000 0.875 298 L CB 0.475 42.467 42.059 -0.111 0.000 1.171 298 L HN 0.483 nan 8.230 nan 0.000 0.463 299 P HA -0.055 nan 4.420 nan 0.000 0.250 299 P C -0.061 177.180 177.300 -0.099 0.000 1.161 299 P CA 0.064 63.086 63.100 -0.130 0.000 0.863 299 P CB 0.149 31.786 31.700 -0.106 0.000 0.827 300 S N 5.820 121.457 115.700 -0.105 0.000 2.576 300 S HA 0.243 4.815 4.470 0.171 0.000 0.272 300 S C -1.375 173.206 174.600 -0.033 0.000 1.352 300 S CA -0.806 57.354 58.200 -0.067 0.000 1.021 300 S CB -0.297 62.869 63.200 -0.056 0.000 0.887 300 S HN 0.254 nan 8.310 nan 0.000 0.542 301 P HA 0.288 nan 4.420 nan 0.000 0.339 301 P C 0.200 177.500 177.300 0.001 0.000 1.376 301 P CA 0.244 63.337 63.100 -0.012 0.000 0.797 301 P CB -0.424 31.266 31.700 -0.016 0.000 1.872 302 E N -1.539 118.655 120.200 -0.011 0.000 2.319 302 E HA 0.463 4.915 4.350 0.171 0.000 0.268 302 E C 0.724 177.278 176.600 -0.077 0.000 1.050 302 E CA -0.460 55.925 56.400 -0.025 0.000 0.878 302 E CB -0.814 28.867 29.700 -0.032 0.000 1.066 302 E HN 0.814 nan 8.360 nan 0.000 0.406 303 G N -0.358 108.370 108.800 -0.121 0.000 2.222 303 G HA2 0.339 4.401 3.960 0.171 0.000 0.234 303 G HA3 0.339 4.401 3.960 0.171 0.000 0.234 303 G C 0.225 175.032 174.900 -0.154 0.000 0.698 303 G CA 0.685 45.630 45.100 -0.257 0.000 1.094 303 G HN 1.837 nan 8.290 nan 0.000 0.316 304 A N 2.630 125.430 122.820 -0.034 0.000 2.374 304 A HA 0.867 5.290 4.320 0.171 0.000 0.305 304 A C 1.151 178.819 177.584 0.140 0.000 1.053 304 A CA 0.568 52.630 52.037 0.041 0.000 0.726 304 A CB 1.030 20.065 19.000 0.057 0.000 1.229 304 A HN 1.085 nan 8.150 nan 0.000 0.431 305 T N 1.053 115.690 114.554 0.138 0.000 2.570 305 T HA -0.080 4.372 4.350 0.171 0.000 0.266 305 T C 1.225 176.172 174.700 0.412 0.000 1.071 305 T CA 2.106 64.352 62.100 0.244 0.000 1.172 305 T CB -0.463 68.549 68.868 0.240 0.000 0.864 305 T HN 1.456 nan 8.240 nan 0.000 0.421 306 S N -0.845 115.025 115.700 0.284 0.000 2.740 306 S HA 0.608 5.180 4.470 0.171 0.000 0.300 306 S C -0.795 173.790 174.600 -0.026 0.000 1.147 306 S CA -1.215 57.121 58.200 0.228 0.000 0.871 306 S CB 1.406 64.644 63.200 0.063 0.000 1.173 306 S HN 0.445 nan 8.310 nan 0.000 0.510 307 c N 1.548 120.002 118.600 -0.242 0.000 2.366 307 c HA 0.891 5.564 4.570 0.171 0.000 0.345 307 c C 0.933 174.918 174.090 -0.174 0.000 1.209 307 c CA -0.206 55.973 56.329 -0.250 0.000 2.050 307 c CB 0.177 42.440 42.510 -0.412 0.000 2.359 307 c HN 1.080 nan 8.230 nan 0.000 0.527 308 E N 0.257 120.376 120.200 -0.135 0.000 2.344 308 E HA 0.293 4.746 4.350 0.171 0.000 0.270 308 E C -0.185 176.334 176.600 -0.135 0.000 1.021 308 E CA -0.098 56.237 56.400 -0.109 0.000 0.887 308 E CB 0.476 30.126 29.700 -0.084 0.000 0.997 308 E HN 0.861 nan 8.360 nan 0.000 0.429 309 c N 3.386 121.910 118.600 -0.126 0.000 2.514 309 c HA 0.343 5.016 4.570 0.171 0.000 0.392 309 c C 0.847 174.852 174.090 -0.142 0.000 1.294 309 c CA -0.382 55.855 56.329 -0.153 0.000 1.957 309 c CB -0.272 42.157 42.510 -0.134 0.000 2.541 309 c HN 0.982 nan 8.230 nan 0.000 0.569 310 E N 2.814 122.918 120.200 -0.161 0.000 2.438 310 E HA 0.262 4.715 4.350 0.171 0.000 0.261 310 E C 0.441 177.017 176.600 -0.039 0.000 1.103 310 E CA 0.312 56.654 56.400 -0.098 0.000 0.959 310 E CB 0.595 30.231 29.700 -0.106 0.000 0.958 310 E HN 0.842 nan 8.360 nan 0.000 0.447 311 E N 1.926 122.110 120.200 -0.026 0.000 2.502 311 E HA 0.223 4.675 4.350 0.171 0.000 0.261 311 E C 0.708 177.272 176.600 -0.059 0.000 0.974 311 E CA 0.322 56.691 56.400 -0.050 0.000 0.936 311 E CB -0.265 nan 29.700 nan 0.000 0.926 311 E HN 0.998 nan 8.360 nan 0.000 0.459 312 G N 0.816 109.502 108.800 -0.189 0.000 2.330 312 G HA2 0.140 4.202 3.960 0.171 0.000 0.239 312 G HA3 0.140 4.202 3.960 0.171 0.000 0.239 312 G C -0.282 174.341 174.900 -0.462 0.000 0.818 312 G CA 0.370 45.286 45.100 -0.307 0.000 1.189 312 G HN 1.497 nan 8.290 nan 0.000 0.337 313 F N -0.609 118.686 119.950 -1.092 0.000 2.845 313 F HA 0.466 5.096 4.527 0.171 0.000 0.330 313 F C -0.233 174.864 175.800 -1.172 0.000 1.130 313 F CA -1.095 56.416 58.000 -0.815 0.000 0.914 313 F CB 0.309 39.069 39.000 -0.399 0.000 1.331 313 F HN 0.347 nan 8.300 nan 0.000 0.463 314 F N 0.680 120.773 119.950 0.238 0.000 3.305 314 F HA 0.829 5.457 4.527 0.167 0.000 0.330 314 F C -0.890 174.938 175.800 0.046 0.000 1.233 314 F CA -1.165 56.886 58.000 0.086 0.000 0.962 314 F CB 1.458 40.481 39.000 0.038 0.000 1.540 314 F HN 0.190 nan 8.300 nan 0.000 0.524 315 R N -0.021 120.638 120.500 0.265 0.000 2.579 315 R HA 0.645 5.087 4.340 0.171 0.000 0.260 315 R C -1.525 174.821 176.300 0.078 0.000 1.103 315 R CA -0.882 55.291 56.100 0.122 0.000 0.942 315 R CB 2.003 32.334 30.300 0.052 0.000 1.251 315 R HN 0.748 nan 8.270 nan 0.000 0.450 316 A N 3.834 126.678 122.820 0.039 0.000 2.425 316 A HA 0.327 4.749 4.320 0.171 0.000 0.249 316 A C -1.564 176.019 177.584 -0.000 0.000 1.084 316 A CA -1.088 50.952 52.037 0.004 0.000 0.781 316 A CB -0.024 18.972 19.000 -0.006 0.000 1.019 316 A HN 0.486 nan 8.150 nan 0.000 0.490 317 P HA -0.249 nan 4.420 nan 0.000 0.227 317 P C 0.535 177.829 177.300 -0.010 0.000 1.141 317 P CA 2.009 65.103 63.100 -0.009 0.000 0.964 317 P CB -0.016 31.676 31.700 -0.013 0.000 0.784 318 Q N 0.449 120.245 119.800 -0.007 0.000 3.091 318 Q HA 0.247 4.689 4.340 0.171 0.000 0.301 318 Q C -1.157 174.841 176.000 -0.004 0.000 1.337 318 Q CA 0.077 55.877 55.803 -0.004 0.000 1.083 318 Q CB -0.660 28.079 28.738 0.001 0.000 1.477 318 Q HN 0.135 nan 8.270 nan 0.000 0.537 319 D N 2.482 122.875 120.400 -0.011 0.000 2.649 319 D HA 0.480 5.222 4.640 0.171 0.000 0.249 319 D C -2.427 173.855 176.300 -0.030 0.000 1.112 319 D CA -1.373 52.622 54.000 -0.007 0.000 0.850 319 D CB 1.775 42.578 40.800 0.006 0.000 1.399 319 D HN 0.192 nan 8.370 nan 0.000 0.503 320 P HA 0.192 nan 4.420 nan 0.000 0.271 320 P C 0.227 177.499 177.300 -0.046 0.000 1.233 320 P CA -0.407 62.675 63.100 -0.030 0.000 0.789 320 P CB 0.801 32.519 31.700 0.030 0.000 0.951 321 A N 1.319 124.094 122.820 -0.075 0.000 1.841 321 A HA -0.176 4.247 4.320 0.171 0.000 0.214 321 A C 2.233 179.924 177.584 0.177 0.000 1.195 321 A CA 2.268 54.326 52.037 0.035 0.000 0.611 321 A CB -1.860 17.223 19.000 0.138 0.000 0.835 321 A HN 0.636 nan 8.150 nan 0.000 0.443 322 S N -0.184 115.694 115.700 0.297 0.000 2.372 322 S HA -0.228 4.345 4.470 0.171 0.000 0.227 322 S C 1.219 175.895 174.600 0.125 0.000 1.044 322 S CA 1.391 59.779 58.200 0.313 0.000 1.050 322 S CB -0.908 62.421 63.200 0.215 0.000 0.901 322 S HN 0.622 nan 8.310 nan 0.000 0.447 323 M N 3.586 123.228 119.600 0.070 0.000 2.248 323 M HA 0.183 4.766 4.480 0.171 0.000 0.343 323 M C -2.409 173.886 176.300 -0.009 0.000 1.243 323 M CA -1.430 53.887 55.300 0.029 0.000 1.025 323 M CB 0.583 33.198 32.600 0.026 0.000 1.759 323 M HN 0.058 nan 8.290 nan 0.000 0.452 324 P HA 0.228 nan 4.420 nan 0.000 0.307 324 P C -1.106 176.175 177.300 -0.032 0.000 1.306 324 P CA -0.659 62.405 63.100 -0.059 0.000 0.742 324 P CB 0.372 32.045 31.700 -0.044 0.000 1.349 325 c N -0.984 117.574 118.600 -0.070 0.000 2.382 325 c HA 0.757 5.429 4.570 0.171 0.000 0.363 325 c C 0.252 174.455 174.090 0.188 0.000 1.213 325 c CA -0.156 56.160 56.329 -0.022 0.000 2.363 325 c CB 0.228 42.580 42.510 -0.264 0.000 2.397 325 c HN 0.631 nan 8.230 nan 0.000 0.573 326 T N -0.560 114.224 114.554 0.383 0.000 2.991 326 T HA 0.641 5.093 4.350 0.171 0.000 0.303 326 T C -0.831 174.061 174.700 0.320 0.000 1.015 326 T CA -0.825 61.486 62.100 0.351 0.000 1.007 326 T CB 1.002 69.978 68.868 0.181 0.000 1.034 326 T HN 0.961 nan 8.240 nan 0.000 0.446 327 R N 1.496 122.032 120.500 0.061 0.000 2.782 327 R HA 0.829 5.271 4.340 0.171 0.000 0.258 327 R C -3.088 173.168 176.300 -0.073 0.000 1.055 327 R CA -2.396 53.645 56.100 -0.097 0.000 1.065 327 R CB 0.063 30.044 30.300 -0.530 0.000 1.172 327 R HN 0.271 nan 8.270 nan 0.000 0.510 328 P HA 0.173 nan 4.420 nan 0.000 0.276 328 P C -2.378 174.867 177.300 -0.091 0.000 1.230 328 P CA -1.317 61.728 63.100 -0.092 0.000 0.776 328 P CB 0.439 32.073 31.700 -0.110 0.000 0.888 329 P HA 0.027 nan 4.420 nan 0.000 0.275 329 P C -0.101 177.177 177.300 -0.036 0.000 1.227 329 P CA -0.052 63.022 63.100 -0.042 0.000 0.781 329 P CB 0.439 32.126 31.700 -0.021 0.000 0.906 330 S N 2.063 117.747 115.700 -0.025 0.000 2.566 330 S HA 0.288 4.861 4.470 0.171 0.000 0.280 330 S C 0.604 175.227 174.600 0.037 0.000 1.343 330 S CA -0.409 57.785 58.200 -0.010 0.000 1.036 330 S CB -0.120 63.074 63.200 -0.009 0.000 0.866 330 S HN 0.693 nan 8.310 nan 0.000 0.526 331 A N 3.110 125.959 122.820 0.049 0.000 2.547 331 A HA 0.365 4.788 4.320 0.171 0.000 0.233 331 A C -2.173 175.505 177.584 0.157 0.000 1.067 331 A CA -1.084 51.013 52.037 0.100 0.000 0.763 331 A CB -1.114 17.955 19.000 0.115 0.000 1.007 331 A HN 0.757 nan 8.150 nan 0.000 0.506 332 P HA -0.086 nan 4.420 nan 0.000 0.247 332 P C 0.942 178.364 177.300 0.203 0.000 1.147 332 P CA 0.707 63.949 63.100 0.237 0.000 0.964 332 P CB -0.261 31.501 31.700 0.104 0.000 0.944 333 H N 3.723 122.817 119.070 0.040 0.000 2.266 333 H HA -0.218 4.441 4.556 0.171 0.000 0.286 333 H C -0.194 175.117 175.328 -0.028 0.000 1.102 333 H CA 1.532 57.520 56.048 -0.101 0.000 1.182 333 H CB -0.061 29.507 29.762 -0.323 0.000 1.345 333 H HN 0.376 nan 8.280 nan 0.000 0.485 334 Y N 0.075 120.371 120.300 -0.007 0.000 2.331 334 Y HA 0.308 4.961 4.550 0.172 0.000 0.338 334 Y C -0.488 175.445 175.900 0.055 0.000 0.992 334 Y CA -1.267 56.791 58.100 -0.071 0.000 1.121 334 Y CB 1.688 40.103 38.460 -0.075 0.000 1.184 334 Y HN 0.131 nan 8.280 nan 0.000 0.469 335 L N 4.480 125.821 121.223 0.198 0.000 2.341 335 L HA 0.665 5.108 4.340 0.171 0.000 0.278 335 L C -0.426 176.498 176.870 0.089 0.000 1.005 335 L CA -0.252 54.672 54.840 0.141 0.000 0.818 335 L CB 1.816 43.905 42.059 0.049 0.000 1.259 335 L HN 0.663 nan 8.230 nan 0.000 0.418 336 T N 2.361 116.973 114.554 0.096 0.000 2.971 336 T HA 0.899 5.351 4.350 0.171 0.000 0.304 336 T C -0.997 173.737 174.700 0.056 0.000 1.038 336 T CA -0.204 61.926 62.100 0.049 0.000 1.007 336 T CB 1.463 70.341 68.868 0.016 0.000 1.055 336 T HN 1.025 nan 8.240 nan 0.000 0.451 337 A N 3.471 126.313 122.820 0.038 0.000 2.335 337 A HA 0.778 5.200 4.320 0.171 0.000 0.304 337 A C -0.255 177.341 177.584 0.019 0.000 1.118 337 A CA -0.699 51.356 52.037 0.029 0.000 0.757 337 A CB 1.246 20.270 19.000 0.039 0.000 1.188 337 A HN 0.929 nan 8.150 nan 0.000 0.460 338 V N 1.153 121.069 119.914 0.003 0.000 3.234 338 V HA 0.760 4.982 4.120 0.171 0.000 0.317 338 V C 1.178 177.264 176.094 -0.013 0.000 1.081 338 V CA 0.256 62.553 62.300 -0.005 0.000 1.037 338 V CB 1.974 33.790 31.823 -0.011 0.000 1.148 338 V HN 1.167 nan 8.190 nan 0.000 0.453 339 G N -0.195 108.595 108.800 -0.017 0.000 4.379 339 G HA2 0.441 4.504 3.960 0.171 0.000 0.290 339 G HA3 0.441 4.504 3.960 0.171 0.000 0.290 339 G C 0.256 175.140 174.900 -0.028 0.000 1.065 339 G CA 0.433 45.516 45.100 -0.028 0.000 0.833 339 G HN 0.878 nan 8.290 nan 0.000 0.512 340 M N 0.886 120.471 119.600 -0.024 0.000 2.861 340 M HA 0.518 5.100 4.480 0.171 0.000 0.347 340 M C 1.416 177.700 176.300 -0.025 0.000 1.791 340 M CA 0.840 56.127 55.300 -0.022 0.000 1.332 340 M CB -1.585 31.002 32.600 -0.021 0.000 2.040 340 M HN 2.032 nan 8.290 nan 0.000 0.463 341 G N 1.784 110.570 108.800 -0.023 0.000 2.466 341 G HA2 0.280 4.342 3.960 0.171 0.000 0.218 341 G HA3 0.280 4.342 3.960 0.171 0.000 0.218 341 G C 0.900 175.780 174.900 -0.032 0.000 1.237 341 G CA 0.671 45.757 45.100 -0.025 0.000 0.954 341 G HN 2.308 nan 8.290 nan 0.000 0.580 342 A N -0.256 122.542 122.820 -0.036 0.000 2.132 342 A HA 0.504 4.927 4.320 0.171 0.000 0.213 342 A C 1.182 178.727 177.584 -0.066 0.000 1.154 342 A CA 1.897 53.906 52.037 -0.046 0.000 0.753 342 A CB -0.057 18.920 19.000 -0.038 0.000 0.826 342 A HN 0.594 nan 8.150 nan 0.000 0.469 343 K N -0.536 119.827 120.400 -0.061 0.000 2.139 343 K HA 0.555 4.977 4.320 0.171 0.000 0.243 343 K C -0.483 176.073 176.600 -0.073 0.000 0.983 343 K CA -0.545 55.698 56.287 -0.074 0.000 0.890 343 K CB 2.193 34.657 32.500 -0.060 0.000 1.090 343 K HN 0.162 nan 8.250 nan 0.000 0.445 344 V N -1.544 118.318 119.914 -0.086 0.000 3.019 344 V HA 0.618 4.840 4.120 0.171 0.000 0.317 344 V C -1.153 174.899 176.094 -0.071 0.000 1.094 344 V CA -0.655 61.600 62.300 -0.076 0.000 1.000 344 V CB 1.841 33.615 31.823 -0.083 0.000 1.060 344 V HN 0.766 nan 8.190 nan 0.000 0.443 345 E N 2.196 122.365 120.200 -0.052 0.000 2.325 345 E HA 0.552 5.004 4.350 0.171 0.000 0.248 345 E C -1.393 175.202 176.600 -0.008 0.000 0.912 345 E CA -0.332 56.048 56.400 -0.032 0.000 0.782 345 E CB 1.064 30.749 29.700 -0.025 0.000 1.264 345 E HN 0.837 nan 8.360 nan 0.000 0.417 346 L N 4.757 125.992 121.223 0.021 0.000 2.281 346 L HA 0.559 5.002 4.340 0.171 0.000 0.285 346 L C 0.346 177.364 176.870 0.246 0.000 1.074 346 L CA -0.318 54.603 54.840 0.135 0.000 0.817 346 L CB 0.861 42.997 42.059 0.128 0.000 1.168 346 L HN 0.313 nan 8.230 nan 0.000 0.434 347 R N 4.146 124.780 120.500 0.224 0.000 2.467 347 R HA 0.319 4.761 4.340 0.171 0.000 0.299 347 R C -1.667 174.728 176.300 0.159 0.000 1.120 347 R CA -0.595 55.548 56.100 0.072 0.000 0.940 347 R CB 1.367 31.668 30.300 0.002 0.000 1.161 347 R HN 0.680 nan 8.270 nan 0.000 0.506 348 W N 1.173 122.418 121.300 -0.092 0.000 2.785 348 W HA 0.485 5.247 4.660 0.170 0.000 0.333 348 W C -0.735 175.741 176.519 -0.072 0.000 1.062 348 W CA -0.985 56.311 57.345 -0.082 0.000 1.233 348 W CB 0.926 30.297 29.460 -0.149 0.000 1.413 348 W HN 0.012 nan 8.180 nan 0.000 0.489 349 T N 5.073 119.733 114.554 0.177 0.000 2.919 349 T HA 0.230 4.683 4.350 0.171 0.000 0.302 349 T C -2.203 172.597 174.700 0.168 0.000 1.031 349 T CA -0.564 61.603 62.100 0.112 0.000 1.127 349 T CB 0.595 69.542 68.868 0.132 0.000 0.952 349 T HN 0.171 nan 8.240 nan 0.000 0.540 350 P HA 0.246 nan 4.420 nan 0.000 0.274 350 P C -2.397 175.009 177.300 0.176 0.000 1.231 350 P CA -1.422 61.827 63.100 0.249 0.000 0.790 350 P CB -0.342 31.479 31.700 0.201 0.000 0.951 351 P HA -0.171 nan 4.420 nan 0.000 0.266 351 P C 0.780 178.067 177.300 -0.021 0.000 1.162 351 P CA 0.701 63.862 63.100 0.102 0.000 0.758 351 P CB 0.316 32.069 31.700 0.089 0.000 0.774 352 Q N 1.300 121.020 119.800 -0.134 0.000 2.245 352 Q HA -0.118 4.325 4.340 0.171 0.000 0.201 352 Q C 0.022 175.934 176.000 -0.147 0.000 0.955 352 Q CA 0.946 56.568 55.803 -0.301 0.000 0.870 352 Q CB 0.186 28.565 28.738 -0.599 0.000 0.945 352 Q HN 0.452 nan 8.270 nan 0.000 0.461 353 D N -0.897 119.456 120.400 -0.079 0.000 2.469 353 D HA 0.072 4.814 4.640 0.171 0.000 0.251 353 D C 0.384 176.676 176.300 -0.014 0.000 1.173 353 D CA -0.255 53.723 54.000 -0.037 0.000 0.882 353 D CB 1.439 42.219 40.800 -0.034 0.000 1.129 353 D HN 0.063 nan 8.370 nan 0.000 0.549 354 S N 2.575 118.277 115.700 0.003 0.000 2.474 354 S HA 0.129 4.702 4.470 0.171 0.000 0.235 354 S C 1.773 176.376 174.600 0.006 0.000 0.997 354 S CA 0.385 58.593 58.200 0.013 0.000 0.949 354 S CB -0.450 62.763 63.200 0.021 0.000 0.766 354 S HN 1.260 nan 8.310 nan 0.000 0.517 355 G N 0.709 109.512 108.800 0.006 0.000 2.165 355 G HA2 0.189 4.252 3.960 0.171 0.000 0.226 355 G HA3 0.189 4.252 3.960 0.171 0.000 0.226 355 G C 0.838 175.771 174.900 0.056 0.000 1.035 355 G CA 0.125 45.224 45.100 -0.003 0.000 0.744 355 G HN 1.764 nan 8.290 nan 0.000 0.501 356 G N -1.461 107.393 108.800 0.090 0.000 2.305 356 G HA2 -0.164 3.898 3.960 0.171 0.000 0.287 356 G HA3 -0.164 3.898 3.960 0.171 0.000 0.287 356 G C 0.402 175.358 174.900 0.094 0.000 1.036 356 G CA 1.663 46.844 45.100 0.134 0.000 0.887 356 G HN 1.133 nan 8.290 nan 0.000 0.505 357 R N -1.651 118.883 120.500 0.057 0.000 3.015 357 R HA 0.678 5.120 4.340 0.171 0.000 0.258 357 R C -0.709 175.603 176.300 0.021 0.000 1.172 357 R CA -0.875 55.248 56.100 0.037 0.000 1.003 357 R CB 1.046 31.362 30.300 0.026 0.000 1.326 357 R HN 0.163 nan 8.270 nan 0.000 0.449 358 E N 0.917 121.122 120.200 0.008 0.000 3.152 358 E HA 0.072 4.524 4.350 0.171 0.000 0.320 358 E C -1.472 175.122 176.600 -0.010 0.000 1.108 358 E CA 0.063 56.464 56.400 0.002 0.000 1.032 358 E CB 0.609 30.315 29.700 0.010 0.000 1.351 358 E HN 0.621 nan 8.360 nan 0.000 0.391 359 D N 0.089 120.472 120.400 -0.029 0.000 2.615 359 D HA 0.060 4.803 4.640 0.171 0.000 0.274 359 D C 0.137 176.384 176.300 -0.088 0.000 1.512 359 D CA -0.315 53.659 54.000 -0.043 0.000 0.803 359 D CB -0.278 40.503 40.800 -0.032 0.000 1.182 359 D HN 0.209 nan 8.370 nan 0.000 0.473 360 I N 2.548 123.046 120.570 -0.120 0.000 2.705 360 I HA -0.028 4.245 4.170 0.171 0.000 0.291 360 I C 0.862 176.710 176.117 -0.448 0.000 1.146 360 I CA -0.148 61.015 61.300 -0.228 0.000 1.383 360 I CB 0.189 38.076 38.000 -0.188 0.000 1.454 360 I HN -0.026 nan 8.210 nan 0.000 0.581 361 V N 4.342 124.050 119.914 -0.343 0.000 2.953 361 V HA 0.327 4.550 4.120 0.171 0.000 0.304 361 V C -0.521 175.331 176.094 -0.404 0.000 1.073 361 V CA -0.627 61.486 62.300 -0.313 0.000 1.064 361 V CB 0.738 32.502 31.823 -0.097 0.000 1.047 361 V HN 0.376 nan 8.190 nan 0.000 0.478 362 Y N 1.628 122.005 120.300 0.128 0.000 2.335 362 Y HA 0.618 5.272 4.550 0.172 0.000 0.338 362 Y C 0.640 176.563 175.900 0.039 0.000 0.977 362 Y CA -0.512 57.660 58.100 0.118 0.000 1.114 362 Y CB 2.020 40.651 38.460 0.285 0.000 1.182 362 Y HN 0.864 nan 8.280 nan 0.000 0.463 363 S N 2.021 117.817 115.700 0.161 0.000 2.451 363 S HA 0.751 5.323 4.470 0.171 0.000 0.301 363 S C -0.970 173.604 174.600 -0.044 0.000 1.116 363 S CA -0.775 57.479 58.200 0.089 0.000 1.093 363 S CB 1.584 64.910 63.200 0.211 0.000 1.017 363 S HN 0.375 nan 8.310 nan 0.000 0.482 364 V N 3.460 123.248 119.914 -0.210 0.000 2.409 364 V HA 0.698 4.920 4.120 0.171 0.000 0.291 364 V C 0.421 176.464 176.094 -0.086 0.000 1.020 364 V CA -0.251 61.925 62.300 -0.205 0.000 0.848 364 V CB 1.642 33.279 31.823 -0.311 0.000 0.990 364 V HN 1.188 nan 8.190 nan 0.000 0.430 365 T N 1.635 116.212 114.554 0.039 0.000 2.940 365 T HA 0.739 5.192 4.350 0.171 0.000 0.288 365 T C -0.636 174.227 174.700 0.272 0.000 1.045 365 T CA -0.793 61.377 62.100 0.116 0.000 1.018 365 T CB 1.858 70.756 68.868 0.050 0.000 1.151 365 T HN 0.916 nan 8.240 nan 0.000 0.529 366 c N 1.214 119.915 118.600 0.168 0.000 2.811 366 c HA 0.736 5.408 4.570 0.171 0.000 0.352 366 c C -0.718 173.282 174.090 -0.149 0.000 1.098 366 c CA -0.313 56.023 56.329 0.012 0.000 1.295 366 c CB 0.565 43.200 42.510 0.209 0.000 1.758 366 c HN 1.186 nan 8.230 nan 0.000 0.488 367 E N 1.605 121.617 120.200 -0.313 0.000 2.303 367 E HA 0.612 5.064 4.350 0.171 0.000 0.254 367 E C -1.134 175.160 176.600 -0.510 0.000 0.979 367 E CA -0.512 55.703 56.400 -0.307 0.000 0.843 367 E CB 1.835 31.390 29.700 -0.242 0.000 1.245 367 E HN 0.774 nan 8.360 nan 0.000 0.413 368 Q N 0.533 120.058 119.800 -0.460 0.000 2.275 368 Q HA 0.362 4.804 4.340 0.171 0.000 0.258 368 Q C -1.737 174.036 176.000 -0.377 0.000 0.960 368 Q CA -0.521 54.907 55.803 -0.625 0.000 0.801 368 Q CB 1.857 30.225 28.738 -0.616 0.000 1.302 368 Q HN 0.462 nan 8.270 nan 0.000 0.433 369 c N 1.678 120.069 118.600 -0.349 0.000 2.561 369 c HA 0.520 5.193 4.570 0.171 0.000 0.319 369 c C -0.571 173.491 174.090 -0.047 0.000 1.198 369 c CA -0.423 55.820 56.329 -0.143 0.000 1.665 369 c CB 1.145 43.591 42.510 -0.107 0.000 2.258 369 c HN 0.894 nan 8.230 nan 0.000 0.493 370 W N 3.282 124.544 121.300 -0.062 0.000 1.710 370 W HA 0.316 5.079 4.660 0.171 0.000 0.326 370 W C -2.437 174.125 176.519 0.072 0.000 0.801 370 W CA -2.548 54.809 57.345 0.020 0.000 2.715 370 W CB -0.625 28.841 29.460 0.010 0.000 1.934 370 W HN 0.549 nan 8.180 nan 0.000 0.609 374 G N 0.831 109.708 108.800 0.128 0.000 2.176 374 G HA2 -0.095 3.967 3.960 0.171 0.000 0.253 374 G HA3 -0.095 3.967 3.960 0.171 0.000 0.253 374 G C 0.158 175.103 174.900 0.075 0.000 0.979 374 G CA 1.332 46.488 45.100 0.093 0.000 0.641 374 G HN 1.519 nan 8.290 nan 0.000 0.530 375 E N -0.123 120.140 120.200 0.105 0.000 2.406 375 E HA 0.418 4.870 4.350 0.171 0.000 0.258 375 E C 0.293 176.926 176.600 0.056 0.000 1.043 375 E CA 0.550 56.999 56.400 0.080 0.000 0.929 375 E CB 0.017 29.782 29.700 0.107 0.000 0.969 375 E HN 1.001 nan 8.360 nan 0.000 0.462 376 c N 3.685 122.289 118.600 0.005 0.000 2.293 376 c HA 0.857 5.529 4.570 0.171 0.000 0.323 376 c C 1.247 175.308 174.090 -0.048 0.000 1.240 376 c CA -0.194 56.109 56.329 -0.043 0.000 1.497 376 c CB 0.637 43.112 42.510 -0.057 0.000 2.171 376 c HN 1.045 nan 8.230 nan 0.000 0.465 377 G N 3.810 112.570 108.800 -0.066 0.000 3.212 377 G HA2 0.793 4.856 3.960 0.171 0.000 0.188 377 G HA3 0.793 4.856 3.960 0.171 0.000 0.188 377 G C -2.791 172.058 174.900 -0.084 0.000 1.254 377 G CA -0.638 44.427 45.100 -0.058 0.000 0.957 377 G HN 0.420 nan 8.290 nan 0.000 0.596 378 P HA 0.389 nan 4.420 nan 0.000 0.302 378 P C -0.175 177.071 177.300 -0.091 0.000 1.301 378 P CA -0.475 62.588 63.100 -0.061 0.000 0.745 378 P CB 0.557 32.242 31.700 -0.025 0.000 1.331 379 c N -1.432 117.135 118.600 -0.054 0.000 2.464 379 c HA 0.408 5.081 4.570 0.171 0.000 0.398 379 c C 0.246 174.332 174.090 -0.005 0.000 1.451 379 c CA -0.206 56.094 56.329 -0.049 0.000 1.986 379 c CB 0.123 42.646 42.510 0.022 0.000 2.004 379 c HN 0.476 nan 8.230 nan 0.000 0.530 380 E N -0.225 119.984 120.200 0.016 0.000 2.263 380 E HA 0.488 4.941 4.350 0.171 0.000 0.264 380 E C -0.656 175.976 176.600 0.054 0.000 0.923 380 E CA -0.429 55.984 56.400 0.023 0.000 0.802 380 E CB 1.426 31.127 29.700 0.001 0.000 1.228 380 E HN 0.676 nan 8.360 nan 0.000 0.417 381 A N 1.204 124.053 122.820 0.048 0.000 2.728 381 A HA 0.047 4.470 4.320 0.171 0.000 0.258 381 A C 0.983 178.593 177.584 0.043 0.000 1.454 381 A CA 0.311 52.383 52.037 0.058 0.000 1.146 381 A CB -0.799 18.231 19.000 0.050 0.000 0.985 381 A HN 0.491 nan 8.150 nan 0.000 0.603 382 S N -1.008 114.711 115.700 0.032 0.000 2.731 382 S HA 0.105 4.677 4.470 0.171 0.000 0.244 382 S C 0.653 175.248 174.600 -0.008 0.000 1.084 382 S CA 0.559 58.766 58.200 0.013 0.000 0.877 382 S CB -1.219 61.984 63.200 0.006 0.000 0.798 382 S HN 0.996 nan 8.310 nan 0.000 0.496 383 V N 1.902 121.807 119.914 -0.014 0.000 2.557 383 V HA 0.683 4.905 4.120 0.171 0.000 0.301 383 V C 0.235 176.227 176.094 -0.170 0.000 1.026 383 V CA -0.093 62.149 62.300 -0.098 0.000 1.137 383 V CB -0.986 30.793 31.823 -0.073 0.000 0.917 383 V HN 0.779 nan 8.190 nan 0.000 0.484 384 R N 3.191 123.555 120.500 -0.226 0.000 2.668 384 R HA 0.779 5.221 4.340 0.171 0.000 0.279 384 R C -1.050 175.062 176.300 -0.314 0.000 0.976 384 R CA -0.715 55.289 56.100 -0.160 0.000 0.978 384 R CB 1.189 31.454 30.300 -0.058 0.000 1.133 384 R HN 0.887 nan 8.270 nan 0.000 0.484 385 Y N 0.218 120.524 120.300 0.009 0.000 2.376 385 Y HA 0.284 4.937 4.550 0.171 0.000 0.340 385 Y C 1.416 177.314 175.900 -0.004 0.000 0.965 385 Y CA -0.344 57.752 58.100 -0.006 0.000 1.078 385 Y CB 2.893 41.348 38.460 -0.009 0.000 1.193 385 Y HN 0.737 nan 8.280 nan 0.000 0.452 386 S N 0.217 115.990 115.700 0.121 0.000 2.603 386 S HA 0.053 4.626 4.470 0.171 0.000 0.229 386 S C 0.156 174.800 174.600 0.074 0.000 0.972 386 S CA 0.421 58.662 58.200 0.069 0.000 0.935 386 S CB -0.232 62.987 63.200 0.032 0.000 0.769 386 S HN 0.770 nan 8.310 nan 0.000 0.536 387 E N 0.535 120.798 120.200 0.105 0.000 2.388 387 E HA 0.375 4.828 4.350 0.171 0.000 0.289 387 E C -3.191 173.440 176.600 0.051 0.000 0.944 387 E CA -1.946 54.495 56.400 0.070 0.000 0.792 387 E CB 1.242 30.976 29.700 0.057 0.000 1.239 387 E HN -0.036 nan 8.360 nan 0.000 0.412 388 P HA -0.023 nan 4.420 nan 0.000 0.257 388 P C -2.185 175.069 177.300 -0.076 0.000 1.162 388 P CA -0.624 62.482 63.100 0.010 0.000 0.762 388 P CB 0.210 31.936 31.700 0.043 0.000 0.753 389 P HA -0.187 nan 4.420 nan 0.000 0.219 389 P C 0.099 176.976 177.300 -0.704 0.000 1.145 389 P CA 1.686 64.411 63.100 -0.624 0.000 0.813 389 P CB -0.055 31.117 31.700 -0.878 0.000 0.771 390 H N -4.175 114.875 119.070 -0.034 0.000 2.834 390 H HA 0.437 5.095 4.556 0.171 0.000 0.369 390 H C 1.253 176.596 175.328 0.025 0.000 1.174 390 H CA -0.321 55.728 56.048 0.002 0.000 1.165 390 H CB 1.424 31.176 29.762 -0.017 0.000 1.820 390 H HN 0.029 nan 8.280 nan 0.000 0.558 391 G N 0.700 109.594 108.800 0.156 0.000 2.155 391 G HA2 -0.285 3.777 3.960 0.171 0.000 0.257 391 G HA3 -0.285 3.777 3.960 0.171 0.000 0.257 391 G C 0.034 174.991 174.900 0.094 0.000 0.983 391 G CA -0.136 45.016 45.100 0.087 0.000 0.676 391 G HN 0.375 nan 8.290 nan 0.000 0.528 392 L N 2.195 123.507 121.223 0.148 0.000 2.827 392 L HA 0.254 4.697 4.340 0.171 0.000 0.280 392 L C 2.157 179.200 176.870 0.289 0.000 1.122 392 L CA 1.654 56.639 54.840 0.241 0.000 1.044 392 L CB 0.064 42.350 42.059 0.378 0.000 1.402 392 L HN 0.460 nan 8.230 nan 0.000 0.467 393 T N 0.599 115.254 114.554 0.169 0.000 3.129 393 T HA 0.132 4.585 4.350 0.171 0.000 0.251 393 T C 1.020 175.803 174.700 0.139 0.000 1.117 393 T CA -0.110 62.069 62.100 0.131 0.000 1.034 393 T CB -0.060 68.844 68.868 0.060 0.000 0.968 393 T HN 0.353 nan 8.240 nan 0.000 0.526 394 R N 1.820 122.399 120.500 0.131 0.000 2.500 394 R HA 0.396 4.838 4.340 0.171 0.000 0.275 394 R C 0.326 176.458 176.300 -0.281 0.000 1.051 394 R CA 0.014 56.087 56.100 -0.045 0.000 1.088 394 R CB 0.831 31.087 30.300 -0.072 0.000 1.063 394 R HN 0.357 nan 8.270 nan 0.000 0.511 395 T N -2.210 112.005 114.554 -0.565 0.000 3.256 395 T HA 0.234 4.686 4.350 0.171 0.000 0.249 395 T C -0.067 173.890 174.700 -1.238 0.000 0.975 395 T CA -0.546 60.813 62.100 -1.234 0.000 1.011 395 T CB -0.090 68.341 68.868 -0.728 0.000 1.127 395 T HN 0.434 nan 8.240 nan 0.000 0.543 396 S N 0.540 115.588 115.700 -1.087 0.000 2.658 396 S HA 0.546 5.119 4.470 0.171 0.000 0.312 396 S C -1.017 173.458 174.600 -0.209 0.000 1.006 396 S CA -0.198 57.687 58.200 -0.526 0.000 0.855 396 S CB 0.629 63.647 63.200 -0.303 0.000 1.053 396 S HN 1.128 nan 8.310 nan 0.000 0.455 397 V N 0.941 120.854 119.914 -0.002 0.000 3.203 397 V HA 0.954 5.176 4.120 0.171 0.000 0.305 397 V C -0.799 175.320 176.094 0.042 0.000 1.361 397 V CA -0.767 61.576 62.300 0.071 0.000 1.066 397 V CB 1.310 33.242 31.823 0.183 0.000 1.085 397 V HN 0.906 nan 8.190 nan 0.000 0.456 398 T N 0.365 114.942 114.554 0.038 0.000 2.916 398 T HA 0.729 5.182 4.350 0.171 0.000 0.298 398 T C -1.070 173.602 174.700 -0.047 0.000 1.031 398 T CA -0.498 61.592 62.100 -0.016 0.000 0.993 398 T CB 1.740 70.595 68.868 -0.021 0.000 1.045 398 T HN 0.914 nan 8.240 nan 0.000 0.454 399 V N 3.028 122.858 119.914 -0.140 0.000 2.407 399 V HA 0.665 4.887 4.120 0.171 0.000 0.291 399 V C 0.242 176.212 176.094 -0.207 0.000 1.018 399 V CA -0.783 61.357 62.300 -0.267 0.000 0.842 399 V CB 1.300 32.906 31.823 -0.361 0.000 0.996 399 V HN 1.091 nan 8.190 nan 0.000 0.426 400 S N 2.378 117.963 115.700 -0.193 0.000 2.767 400 S HA 0.730 5.302 4.470 0.171 0.000 0.300 400 S C -0.223 174.290 174.600 -0.145 0.000 1.123 400 S CA -0.440 57.677 58.200 -0.139 0.000 0.992 400 S CB 1.652 64.798 63.200 -0.089 0.000 1.138 400 S HN 0.876 nan 8.310 nan 0.000 0.550 401 D N -0.177 120.160 120.400 -0.106 0.000 3.241 401 D HA -0.132 4.610 4.640 0.171 0.000 0.248 401 D C -1.444 174.795 176.300 -0.103 0.000 1.093 401 D CA 0.463 54.413 54.000 -0.085 0.000 0.940 401 D CB -1.430 39.331 40.800 -0.066 0.000 0.980 401 D HN 0.630 nan 8.370 nan 0.000 0.421 402 L N 2.083 123.233 121.223 -0.121 0.000 2.441 402 L HA 0.301 4.744 4.340 0.171 0.000 0.270 402 L C 0.575 177.387 176.870 -0.096 0.000 0.973 402 L CA -0.793 53.946 54.840 -0.169 0.000 0.842 402 L CB 1.870 43.706 42.059 -0.371 0.000 1.239 402 L HN 0.099 nan 8.230 nan 0.000 0.406 403 E N 5.263 125.445 120.200 -0.031 0.000 2.328 403 E HA 0.151 4.604 4.350 0.171 0.000 0.265 403 E C -2.238 174.366 176.600 0.007 0.000 1.057 403 E CA -1.422 54.968 56.400 -0.016 0.000 0.916 403 E CB 0.845 30.512 29.700 -0.055 0.000 0.993 403 E HN 0.231 nan 8.360 nan 0.000 0.446 404 P HA -0.082 nan 4.420 nan 0.000 0.262 404 P C -0.858 176.543 177.300 0.169 0.000 1.182 404 P CA 0.808 63.947 63.100 0.065 0.000 0.761 404 P CB 0.163 31.903 31.700 0.066 0.000 0.795 405 H N 2.007 121.101 119.070 0.040 0.000 3.609 405 H HA -0.113 4.546 4.556 0.171 0.000 0.357 405 H C -1.549 173.793 175.328 0.024 0.000 1.049 405 H CA 0.211 56.298 56.048 0.066 0.000 1.107 405 H CB -0.997 28.832 29.762 0.112 0.000 1.488 405 H HN 0.503 nan 8.280 nan 0.000 0.379 406 M N 4.982 124.463 119.600 -0.199 0.000 2.296 406 M HA 0.175 4.757 4.480 0.171 0.000 0.268 406 M C -0.758 175.442 176.300 -0.167 0.000 1.048 406 M CA -0.355 54.806 55.300 -0.231 0.000 0.966 406 M CB 0.793 33.222 32.600 -0.286 0.000 1.912 406 M HN 0.447 nan 8.290 nan 0.000 0.484 407 N N 3.186 121.744 118.700 -0.236 0.000 2.797 407 N HA -0.009 4.834 4.740 0.171 0.000 0.317 407 N C -1.334 174.065 175.510 -0.185 0.000 1.198 407 N CA 0.378 53.330 53.050 -0.163 0.000 1.176 407 N CB -0.177 38.232 38.487 -0.130 0.000 1.446 407 N HN 0.517 nan 8.380 nan 0.000 0.523 408 Y N 1.078 121.224 120.300 -0.257 0.000 2.683 408 Y HA -0.029 4.623 4.550 0.171 0.000 0.355 408 Y C 0.584 176.228 175.900 -0.427 0.000 1.199 408 Y CA 0.039 57.911 58.100 -0.380 0.000 1.654 408 Y CB -0.224 38.005 38.460 -0.385 0.000 1.361 408 Y HN 0.170 nan 8.280 nan 0.000 0.493 409 T N 5.293 119.652 114.554 -0.325 0.000 2.738 409 T HA 0.255 4.708 4.350 0.171 0.000 0.294 409 T C -0.302 174.231 174.700 -0.279 0.000 0.914 409 T CA -0.240 61.724 62.100 -0.228 0.000 1.052 409 T CB -0.265 68.495 68.868 -0.181 0.000 0.897 409 T HN 0.238 nan 8.240 nan 0.000 0.522 410 F N 1.761 121.693 119.950 -0.029 0.000 2.432 410 F HA 0.589 5.219 4.527 0.171 0.000 0.329 410 F C 0.994 176.723 175.800 -0.117 0.000 1.076 410 F CA -0.769 57.204 58.000 -0.046 0.000 1.018 410 F CB 2.017 41.003 39.000 -0.023 0.000 1.201 410 F HN 0.390 nan 8.300 nan 0.000 0.489 411 T N 2.671 117.278 114.554 0.089 0.000 3.335 411 T HA 0.439 4.891 4.350 0.171 0.000 0.321 411 T C -1.851 172.784 174.700 -0.109 0.000 0.960 411 T CA -0.603 61.440 62.100 -0.095 0.000 1.034 411 T CB 0.794 69.492 68.868 -0.283 0.000 1.040 411 T HN 0.532 nan 8.240 nan 0.000 0.454 412 V N 3.801 123.598 119.914 -0.195 0.000 2.630 412 V HA 0.795 5.017 4.120 0.171 0.000 0.305 412 V C -0.457 175.571 176.094 -0.110 0.000 1.046 412 V CA -0.432 61.687 62.300 -0.303 0.000 0.934 412 V CB 1.625 32.947 31.823 -0.834 0.000 1.003 412 V HN 1.006 nan 8.190 nan 0.000 0.451 413 E N 3.921 124.134 120.200 0.021 0.000 2.293 413 E HA 0.707 5.159 4.350 0.171 0.000 0.270 413 E C -1.060 175.679 176.600 0.232 0.000 0.879 413 E CA -0.915 55.586 56.400 0.168 0.000 0.756 413 E CB 2.166 31.990 29.700 0.208 0.000 1.208 413 E HN 0.962 nan 8.360 nan 0.000 0.428 414 A N 4.477 127.408 122.820 0.185 0.000 2.276 414 A HA 0.528 4.950 4.320 0.171 0.000 0.300 414 A C -0.208 177.363 177.584 -0.021 0.000 1.235 414 A CA -0.359 51.742 52.037 0.106 0.000 0.867 414 A CB 0.468 19.564 19.000 0.159 0.000 1.137 414 A HN 0.618 nan 8.150 nan 0.000 0.527 415 R N 1.236 121.684 120.500 -0.086 0.000 3.055 415 R HA 0.630 5.073 4.340 0.171 0.000 0.231 415 R C -0.598 175.638 176.300 -0.106 0.000 1.443 415 R CA -0.759 55.289 56.100 -0.087 0.000 1.063 415 R CB 1.158 31.416 30.300 -0.070 0.000 1.514 415 R HN 0.945 nan 8.270 nan 0.000 0.510 416 N N -2.311 116.334 118.700 -0.091 0.000 3.517 416 N HA 0.084 4.926 4.740 0.171 0.000 0.329 416 N C 0.586 176.053 175.510 -0.072 0.000 1.569 416 N CA -0.286 52.716 53.050 -0.080 0.000 0.852 416 N CB -0.353 38.097 38.487 -0.061 0.000 1.955 416 N HN 0.450 nan 8.380 nan 0.000 0.555 417 G N -0.617 108.150 108.800 -0.055 0.000 2.408 417 G HA2 -0.040 4.022 3.960 0.171 0.000 0.217 417 G HA3 -0.040 4.022 3.960 0.171 0.000 0.217 417 G C 0.758 175.611 174.900 -0.078 0.000 1.150 417 G CA 1.345 46.414 45.100 -0.053 0.000 0.776 417 G HN 0.961 nan 8.290 nan 0.000 0.542 418 V N -1.594 118.268 119.914 -0.086 0.000 3.095 418 V HA 0.499 4.721 4.120 0.171 0.000 0.388 418 V C 1.232 177.197 176.094 -0.214 0.000 1.286 418 V CA 0.336 62.535 62.300 -0.168 0.000 1.406 418 V CB 0.204 31.961 31.823 -0.110 0.000 1.363 418 V HN 0.068 nan 8.190 nan 0.000 0.532 419 S N 1.603 117.204 115.700 -0.164 0.000 2.470 419 S HA 0.214 4.787 4.470 0.171 0.000 0.222 419 S C 1.856 176.358 174.600 -0.164 0.000 1.024 419 S CA 0.893 59.002 58.200 -0.151 0.000 0.931 419 S CB 0.259 63.395 63.200 -0.108 0.000 0.791 419 S HN 0.822 nan 8.310 nan 0.000 0.513 420 G N 0.478 109.178 108.800 -0.166 0.000 3.210 420 G HA2 0.205 4.267 3.960 0.171 0.000 0.220 420 G HA3 0.205 4.267 3.960 0.171 0.000 0.220 420 G C 0.590 175.366 174.900 -0.206 0.000 1.200 420 G CA 0.180 45.188 45.100 -0.153 0.000 0.834 420 G HN 0.383 nan 8.290 nan 0.000 0.524 421 L N -0.213 120.817 121.223 -0.322 0.000 2.906 421 L HA 0.427 4.870 4.340 0.171 0.000 0.255 421 L C -0.133 176.519 176.870 -0.363 0.000 1.166 421 L CA 0.283 54.842 54.840 -0.468 0.000 0.977 421 L CB 1.338 42.793 42.059 -1.007 0.000 1.313 421 L HN -0.055 nan 8.230 nan 0.000 0.549 422 V N -0.942 118.835 119.914 -0.228 0.000 2.817 422 V HA 0.117 4.340 4.120 0.171 0.000 0.303 422 V C 1.058 177.093 176.094 -0.099 0.000 1.151 422 V CA 0.006 62.234 62.300 -0.120 0.000 0.929 422 V CB 2.245 34.018 31.823 -0.083 0.000 1.030 422 V HN 0.346 nan 8.190 nan 0.000 0.427 423 T N 0.742 115.254 114.554 -0.070 0.000 2.708 423 T HA -0.105 4.348 4.350 0.171 0.000 0.266 423 T C 1.331 175.981 174.700 -0.084 0.000 1.037 423 T CA 1.401 63.462 62.100 -0.064 0.000 1.146 423 T CB -0.225 68.618 68.868 -0.042 0.000 0.865 423 T HN 0.737 nan 8.240 nan 0.000 0.435 424 S N 2.911 118.559 115.700 -0.088 0.000 2.946 424 S HA 0.024 4.596 4.470 0.171 0.000 0.349 424 S C 0.628 175.123 174.600 -0.175 0.000 1.189 424 S CA -0.537 57.591 58.200 -0.120 0.000 1.285 424 S CB -0.357 62.781 63.200 -0.102 0.000 1.010 424 S HN 0.274 nan 8.310 nan 0.000 0.538 425 R N 3.075 123.422 120.500 -0.254 0.000 2.668 425 R HA 0.390 4.832 4.340 0.171 0.000 0.268 425 R C -0.211 175.803 176.300 -0.477 0.000 1.232 425 R CA -0.308 55.563 56.100 -0.382 0.000 1.166 425 R CB 0.313 30.283 30.300 -0.551 0.000 1.179 425 R HN 0.551 nan 8.270 nan 0.000 0.606 426 S N 0.736 116.122 115.700 -0.525 0.000 2.382 426 S HA 0.340 4.912 4.470 0.171 0.000 0.228 426 S C -1.385 173.083 174.600 -0.219 0.000 0.996 426 S CA -0.692 57.271 58.200 -0.395 0.000 1.094 426 S CB 0.142 63.238 63.200 -0.174 0.000 1.209 426 S HN 0.415 nan 8.310 nan 0.000 0.420 427 F N 0.368 120.322 119.950 0.007 0.000 2.631 427 F HA 0.854 5.484 4.527 0.172 0.000 0.328 427 F C -0.373 175.422 175.800 -0.008 0.000 1.067 427 F CA -2.033 55.963 58.000 -0.007 0.000 0.969 427 F CB 0.834 39.822 39.000 -0.020 0.000 1.332 427 F HN 0.360 nan 8.300 nan 0.000 0.490 428 R N 0.395 121.040 120.500 0.242 0.000 2.532 428 R HA 0.599 5.042 4.340 0.171 0.000 0.297 428 R C -0.931 175.362 176.300 -0.012 0.000 0.984 428 R CA -0.367 55.799 56.100 0.110 0.000 0.884 428 R CB 1.651 31.997 30.300 0.077 0.000 1.182 428 R HN 1.038 nan 8.270 nan 0.000 0.442 429 T N 0.649 115.177 114.554 -0.043 0.000 2.824 429 T HA 0.837 5.290 4.350 0.171 0.000 0.277 429 T C -0.149 174.541 174.700 -0.016 0.000 0.975 429 T CA -0.484 61.571 62.100 -0.075 0.000 0.966 429 T CB 1.666 70.468 68.868 -0.111 0.000 1.054 429 T HN 0.695 nan 8.240 nan 0.000 0.533 430 A N 0.587 123.415 122.820 0.014 0.000 2.572 430 A HA 0.593 5.016 4.320 0.171 0.000 0.303 430 A C -0.656 176.987 177.584 0.098 0.000 1.059 430 A CA -0.952 51.115 52.037 0.050 0.000 0.788 430 A CB 0.800 19.834 19.000 0.055 0.000 1.282 430 A HN 0.832 nan 8.150 nan 0.000 0.397 431 S N 0.238 115.975 115.700 0.061 0.000 2.542 431 S HA 0.881 5.454 4.470 0.171 0.000 0.293 431 S C -0.220 174.415 174.600 0.057 0.000 1.089 431 S CA -0.490 57.742 58.200 0.053 0.000 0.961 431 S CB 1.880 65.071 63.200 -0.016 0.000 1.062 431 S HN 1.562 nan 8.310 nan 0.000 0.483 432 V N -0.072 119.885 119.914 0.072 0.000 3.165 432 V HA 0.843 5.065 4.120 0.171 0.000 0.309 432 V C -0.420 175.685 176.094 0.019 0.000 1.267 432 V CA -0.892 61.433 62.300 0.041 0.000 1.067 432 V CB 1.785 33.637 31.823 0.049 0.000 1.082 432 V HN 0.809 nan 8.190 nan 0.000 0.451 433 S N 0.055 115.750 115.700 -0.009 0.000 2.661 433 S HA 0.922 5.495 4.470 0.171 0.000 0.285 433 S C -1.233 173.355 174.600 -0.021 0.000 1.138 433 S CA -0.420 57.761 58.200 -0.032 0.000 0.855 433 S CB 2.191 65.337 63.200 -0.090 0.000 1.136 433 S HN 0.844 nan 8.310 nan 0.000 0.484 434 I N 0.723 121.286 120.570 -0.012 0.000 2.913 434 I HA 0.753 5.025 4.170 0.171 0.000 0.302 434 I C -0.530 175.608 176.117 0.035 0.000 1.246 434 I CA 0.270 61.566 61.300 -0.006 0.000 1.010 434 I CB 1.402 39.369 38.000 -0.056 0.000 1.259 434 I HN 0.933 nan 8.210 nan 0.000 0.434 435 N N 0.000 118.718 118.700 0.030 0.000 1.763 435 N HA 0.000 4.842 4.740 0.171 0.000 0.220 435 N CA 0.000 53.073 53.050 0.039 0.000 0.885 435 N CB 0.000 38.523 38.487 0.061 0.000 1.341 435 N HN 0.000 nan 8.380 nan 0.000 0.667