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 3e4d_1_F DATA FIRST_RESID 2 DATA SEQUENCE NIISQNTAFG GXQGVFSHQS ETLKSEXTFA VYVPPKAIHE PCPVVWYLSG DATA SEQUENCE LTCTHANVXE KGEYRRXASE LGLVVVCPDT SPRGNDVPDE LTNWQXGKGA DATA SEQUENCE GFYLDATEEP WSEHYQXYSY VTEELPALIG QHFRADXSRQ SIFGHSXGGH DATA SEQUENCE GAXTIALKNP ERFKSCSAFA PIVAPSSADW SEPALEKYLG ADRAAWRRYD DATA SEQUENCE ACSLVEDGAR FPEFLIDQGK ADSFLEKGLR PWLFEEAIKG TDIGLTLRXH DATA SEQUENCE DRYDHSYYFI STFXDDHLKW HAERLG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.527 175.510 0.028 0.000 1.280 2 N CA 0.000 53.074 53.050 0.040 0.000 0.885 2 N CB 0.000 38.509 38.487 0.037 0.000 1.341 3 I N 4.925 125.481 120.570 -0.022 0.000 2.297 3 I HA 0.280 4.449 4.170 -0.003 0.000 0.291 3 I C 1.109 177.098 176.117 -0.214 0.000 1.033 3 I CA -0.473 60.730 61.300 -0.162 0.000 1.253 3 I CB 0.882 38.812 38.000 -0.116 0.000 1.396 3 I HN 0.640 nan 8.210 nan 0.000 0.476 4 I N 3.968 124.355 120.570 -0.306 0.000 2.406 4 I HA -0.088 4.080 4.170 -0.003 0.000 0.249 4 I C 0.717 176.710 176.117 -0.207 0.000 1.122 4 I CA 0.860 62.031 61.300 -0.216 0.000 1.431 4 I CB 0.052 37.931 38.000 -0.203 0.000 1.087 4 I HN 0.731 nan 8.210 nan 0.000 0.424 5 S N -0.698 114.824 115.700 -0.296 0.000 2.578 5 S HA 0.485 4.954 4.470 -0.003 0.000 0.272 5 S C -1.135 173.315 174.600 -0.251 0.000 1.145 5 S CA -1.058 57.014 58.200 -0.213 0.000 0.835 5 S CB 2.311 65.427 63.200 -0.141 0.000 1.104 5 S HN -0.004 nan 8.310 nan 0.000 0.458 6 Q N 1.027 120.741 119.800 -0.143 0.000 2.263 6 Q HA 0.518 4.856 4.340 -0.003 0.000 0.266 6 Q C -1.690 174.288 176.000 -0.037 0.000 1.002 6 Q CA -0.276 55.475 55.803 -0.088 0.000 0.790 6 Q CB 2.154 30.855 28.738 -0.062 0.000 1.272 6 Q HN 0.852 nan 8.270 nan 0.000 0.435 7 N N 0.216 118.916 118.700 0.000 0.000 2.295 7 N HA 0.381 5.120 4.740 -0.003 0.000 0.293 7 N C -1.286 174.257 175.510 0.054 0.000 1.040 7 N CA -0.427 52.632 53.050 0.015 0.000 0.840 7 N CB 1.799 40.291 38.487 0.008 0.000 1.468 7 N HN 0.192 nan 8.380 nan 0.000 0.478 8 T N 1.300 115.877 114.554 0.038 0.000 2.851 8 T HA 0.579 4.928 4.350 -0.003 0.000 0.298 8 T C -0.315 174.426 174.700 0.069 0.000 0.977 8 T CA -0.243 61.893 62.100 0.059 0.000 1.126 8 T CB 0.486 69.370 68.868 0.027 0.000 0.916 8 T HN 0.559 nan 8.240 nan 0.000 0.529 9 A N 2.649 125.567 122.820 0.165 0.000 2.429 9 A HA 0.629 4.947 4.320 -0.003 0.000 0.289 9 A C -0.187 177.611 177.584 0.356 0.000 1.043 9 A CA -0.934 51.206 52.037 0.173 0.000 0.722 9 A CB 0.251 19.396 19.000 0.241 0.000 1.243 9 A HN 0.724 nan 8.150 nan 0.000 0.415 10 F N 1.325 121.330 119.950 0.091 0.000 3.048 10 F HA -0.242 4.283 4.527 -0.002 0.000 0.269 10 F C 1.718 177.603 175.800 0.142 0.000 0.960 10 F CA 1.837 59.897 58.000 0.099 0.000 0.909 10 F CB -1.237 37.810 39.000 0.078 0.000 0.837 10 F HN 2.032 nan 8.300 nan 0.000 0.768 11 G N -1.485 107.431 108.800 0.195 0.000 2.234 11 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.260 11 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.260 11 G C 0.712 175.692 174.900 0.135 0.000 0.987 11 G CA 0.097 45.285 45.100 0.146 0.000 0.625 11 G HN 1.343 nan 8.290 nan 0.000 0.532 15 G N 1.126 110.014 108.800 0.146 0.000 2.441 15 G HA2 0.742 4.700 3.960 -0.003 0.000 0.334 15 G HA3 0.742 4.700 3.960 -0.003 0.000 0.334 15 G C -1.162 173.568 174.900 -0.283 0.000 1.161 15 G CA -0.580 44.427 45.100 -0.156 0.000 0.935 15 G HN 0.449 nan 8.290 nan 0.000 0.488 16 V N 0.557 120.060 119.914 -0.684 0.000 2.604 16 V HA 0.680 4.798 4.120 -0.003 0.000 0.305 16 V C -1.019 174.499 176.094 -0.961 0.000 1.043 16 V CA -0.512 61.441 62.300 -0.577 0.000 0.888 16 V CB 1.253 32.876 31.823 -0.333 0.000 0.995 16 V HN 0.610 nan 8.190 nan 0.000 0.429 17 F N 1.508 121.107 119.950 -0.584 0.000 2.599 17 F HA 0.771 5.296 4.527 -0.003 0.000 0.311 17 F C 0.251 175.724 175.800 -0.544 0.000 1.076 17 F CA -0.603 57.017 58.000 -0.634 0.000 0.937 17 F CB 2.453 40.862 39.000 -0.985 0.000 1.282 17 F HN 0.501 nan 8.300 nan 0.000 0.460 18 S N 0.044 115.734 115.700 -0.018 0.000 2.599 18 S HA 0.901 5.370 4.470 -0.003 0.000 0.287 18 S C -1.322 173.491 174.600 0.354 0.000 1.105 18 S CA -0.651 57.645 58.200 0.161 0.000 0.899 18 S CB 2.237 65.480 63.200 0.072 0.000 1.100 18 S HN 0.970 nan 8.310 nan 0.000 0.482 19 H N -1.041 118.166 119.070 0.228 0.000 3.003 19 H HA 0.549 5.103 4.556 -0.003 0.000 0.327 19 H C -1.596 173.836 175.328 0.173 0.000 1.353 19 H CA -1.132 55.044 56.048 0.214 0.000 1.142 19 H CB 0.761 30.708 29.762 0.309 0.000 1.864 19 H HN 0.441 nan 8.280 nan 0.000 0.529 20 Q N 1.442 121.214 119.800 -0.047 0.000 2.294 20 Q HA 0.225 4.564 4.340 -0.003 0.000 0.257 20 Q C -0.475 175.405 176.000 -0.199 0.000 0.955 20 Q CA -0.224 55.504 55.803 -0.126 0.000 0.936 20 Q CB 1.707 30.441 28.738 -0.006 0.000 1.188 20 Q HN 0.604 nan 8.270 nan 0.000 0.420 21 S N 1.896 117.439 115.700 -0.262 0.000 2.475 21 S HA 0.096 4.565 4.470 -0.003 0.000 0.281 21 S C 0.946 175.557 174.600 0.018 0.000 1.198 21 S CA -0.395 57.757 58.200 -0.080 0.000 1.063 21 S CB 0.876 64.023 63.200 -0.088 0.000 0.972 21 S HN 0.575 nan 8.310 nan 0.000 0.486 22 E N 3.169 123.419 120.200 0.083 0.000 2.046 22 E HA -0.093 4.255 4.350 -0.003 0.000 0.190 22 E C 2.080 178.719 176.600 0.065 0.000 0.982 22 E CA 2.231 58.672 56.400 0.067 0.000 0.800 22 E CB -0.540 29.207 29.700 0.077 0.000 0.756 22 E HN 0.841 nan 8.360 nan 0.000 0.449 23 T N -1.242 113.375 114.554 0.106 0.000 2.833 23 T HA -0.113 4.235 4.350 -0.003 0.000 0.269 23 T C 1.697 176.432 174.700 0.058 0.000 1.054 23 T CA 1.396 63.557 62.100 0.101 0.000 1.135 23 T CB -0.225 68.738 68.868 0.159 0.000 0.869 23 T HN 0.194 nan 8.240 nan 0.000 0.466 24 L N -0.683 120.554 121.223 0.023 0.000 2.616 24 L HA 0.334 4.673 4.340 -0.003 0.000 0.229 24 L C 0.372 177.268 176.870 0.042 0.000 1.110 24 L CA -0.406 54.408 54.840 -0.043 0.000 0.884 24 L CB -0.074 41.849 42.059 -0.227 0.000 1.115 24 L HN 0.033 nan 8.230 nan 0.000 0.481 25 K N 1.202 121.625 120.400 0.038 0.000 3.156 25 K HA -0.148 4.170 4.320 -0.003 0.000 0.266 25 K C -0.476 176.191 176.600 0.112 0.000 0.966 25 K CA 0.421 56.756 56.287 0.080 0.000 0.719 25 K CB -1.920 30.607 32.500 0.045 0.000 1.333 25 K HN 0.329 nan 8.250 nan 0.000 0.468 26 S N -0.580 115.116 115.700 -0.006 0.000 2.537 26 S HA 0.299 4.768 4.470 -0.003 0.000 0.270 26 S C -0.127 174.409 174.600 -0.106 0.000 1.142 26 S CA -1.018 57.141 58.200 -0.068 0.000 0.870 26 S CB 2.843 65.961 63.200 -0.137 0.000 1.112 26 S HN 0.353 nan 8.310 nan 0.000 0.466 30 F N -0.043 119.938 119.950 0.052 0.000 2.645 30 F HA 0.969 5.494 4.527 -0.003 0.000 0.310 30 F C -0.962 174.851 175.800 0.022 0.000 1.102 30 F CA -1.561 56.484 58.000 0.076 0.000 0.952 30 F CB 0.878 39.987 39.000 0.182 0.000 1.326 30 F HN 0.776 nan 8.300 nan 0.000 0.456 31 A N 1.434 124.381 122.820 0.213 0.000 2.337 31 A HA 0.869 5.188 4.320 -0.003 0.000 0.329 31 A C -1.583 176.154 177.584 0.255 0.000 1.146 31 A CA -0.889 51.264 52.037 0.194 0.000 0.800 31 A CB 1.573 20.744 19.000 0.285 0.000 1.220 31 A HN 0.954 nan 8.150 nan 0.000 0.472 32 V N 1.948 122.025 119.914 0.272 0.000 2.623 32 V HA 0.301 4.419 4.120 -0.003 0.000 0.304 32 V C -1.333 174.870 176.094 0.182 0.000 1.054 32 V CA -0.459 61.863 62.300 0.037 0.000 0.882 32 V CB 1.482 33.003 31.823 -0.504 0.000 1.002 32 V HN 0.835 nan 8.190 nan 0.000 0.424 33 Y N 4.694 125.013 120.300 0.032 0.000 2.335 33 Y HA 0.678 5.227 4.550 -0.002 0.000 0.339 33 Y C -0.390 175.547 175.900 0.061 0.000 0.987 33 Y CA -0.639 57.533 58.100 0.120 0.000 1.140 33 Y CB 1.665 40.278 38.460 0.255 0.000 1.173 33 Y HN 0.416 nan 8.280 nan 0.000 0.486 34 V N 9.713 129.271 119.914 -0.593 0.000 2.328 34 V HA 0.341 4.459 4.120 -0.003 0.000 0.278 34 V C -2.067 173.649 176.094 -0.629 0.000 1.021 34 V CA -1.938 60.118 62.300 -0.408 0.000 0.838 34 V CB 0.895 32.651 31.823 -0.111 0.000 0.999 34 V HN 0.712 nan 8.190 nan 0.000 0.447 35 P HA 0.192 nan 4.420 nan 0.000 0.272 35 P C -2.078 175.195 177.300 -0.045 0.000 1.230 35 P CA -1.486 61.544 63.100 -0.116 0.000 0.788 35 P CB 0.553 32.303 31.700 0.082 0.000 0.949 36 P HA -0.197 nan 4.420 nan 0.000 0.216 36 P C 1.554 178.920 177.300 0.109 0.000 1.150 36 P CA 1.865 65.008 63.100 0.071 0.000 0.843 36 P CB 0.045 31.814 31.700 0.116 0.000 0.787 37 K N 0.282 120.750 120.400 0.115 0.000 2.063 37 K HA -0.124 4.194 4.320 -0.003 0.000 0.208 37 K C 2.117 178.788 176.600 0.117 0.000 1.048 37 K CA 1.508 57.883 56.287 0.146 0.000 0.928 37 K CB -0.631 31.927 32.500 0.097 0.000 0.713 37 K HN -0.045 nan 8.250 nan 0.000 0.442 38 A N 1.252 124.100 122.820 0.046 0.000 2.139 38 A HA -0.154 4.165 4.320 -0.003 0.000 0.221 38 A C 1.929 179.497 177.584 -0.027 0.000 1.159 38 A CA 1.291 53.336 52.037 0.014 0.000 0.662 38 A CB -0.650 18.347 19.000 -0.004 0.000 0.796 38 A HN 0.390 nan 8.150 nan 0.000 0.463 39 I N -1.457 119.059 120.570 -0.091 0.000 2.264 39 I HA -0.285 3.884 4.170 -0.003 0.000 0.248 39 I C 2.124 178.029 176.117 -0.354 0.000 1.111 39 I CA 1.714 62.849 61.300 -0.274 0.000 1.382 39 I CB -0.307 37.418 38.000 -0.459 0.000 1.060 39 I HN 0.480 nan 8.210 nan 0.000 0.418 40 H N -1.367 117.708 119.070 0.008 0.000 2.604 40 H HA 0.283 4.837 4.556 -0.003 0.000 0.273 40 H C 0.411 175.743 175.328 0.006 0.000 0.971 40 H CA 0.016 56.068 56.048 0.007 0.000 1.249 40 H CB 0.588 30.355 29.762 0.008 0.000 1.449 40 H HN 0.202 nan 8.280 nan 0.000 0.512 41 E N 0.841 121.105 120.200 0.107 0.000 2.321 41 E HA 0.270 4.619 4.350 -0.003 0.000 0.278 41 E C -2.966 173.658 176.600 0.041 0.000 0.902 41 E CA -2.526 53.914 56.400 0.066 0.000 0.758 41 E CB 2.171 31.913 29.700 0.070 0.000 1.213 41 E HN -0.115 nan 8.360 nan 0.000 0.426 42 P HA 0.051 nan 4.420 nan 0.000 0.265 42 P C -0.850 176.462 177.300 0.021 0.000 1.193 42 P CA -0.144 62.968 63.100 0.020 0.000 0.765 42 P CB 0.452 32.161 31.700 0.014 0.000 0.823 43 C N 5.288 124.598 119.300 0.017 0.000 2.562 43 C HA 0.553 5.012 4.460 -0.003 0.000 0.332 43 C C -2.203 172.791 174.990 0.007 0.000 1.201 43 C CA -1.794 57.234 59.018 0.016 0.000 1.803 43 C CB 1.445 29.197 27.740 0.019 0.000 2.328 43 C HN 0.485 nan 8.230 nan 0.000 0.500 44 P HA 0.210 nan 4.420 nan 0.000 0.269 44 P C -1.059 176.236 177.300 -0.008 0.000 1.215 44 P CA 0.048 63.157 63.100 0.015 0.000 0.780 44 P CB 0.309 32.026 31.700 0.027 0.000 0.898 45 V N 2.681 122.589 119.914 -0.010 0.000 2.435 45 V HA 0.372 4.490 4.120 -0.003 0.000 0.290 45 V C 0.231 176.301 176.094 -0.040 0.000 1.030 45 V CA -0.701 61.539 62.300 -0.099 0.000 0.881 45 V CB 1.710 33.418 31.823 -0.191 0.000 0.983 45 V HN 0.385 nan 8.190 nan 0.000 0.445 46 V N 0.852 120.709 119.914 -0.096 0.000 2.417 46 V HA 0.622 4.741 4.120 -0.003 0.000 0.291 46 V C -1.196 174.918 176.094 0.034 0.000 1.024 46 V CA -0.864 61.434 62.300 -0.004 0.000 0.861 46 V CB 1.157 32.926 31.823 -0.090 0.000 0.985 46 V HN 0.819 nan 8.190 nan 0.000 0.436 47 W N 4.192 125.575 121.300 0.138 0.000 2.316 47 W HA 0.545 5.204 4.660 -0.002 0.000 0.308 47 W C -0.483 176.132 176.519 0.160 0.000 1.106 47 W CA -0.441 56.968 57.345 0.106 0.000 1.262 47 W CB 1.034 30.506 29.460 0.021 0.000 1.233 47 W HN 0.758 nan 8.180 nan 0.000 0.447 48 Y N 4.937 125.300 120.300 0.105 0.000 2.342 48 Y HA 0.516 5.064 4.550 -0.002 0.000 0.338 48 Y C -0.521 175.329 175.900 -0.084 0.000 0.965 48 Y CA -0.805 57.172 58.100 -0.204 0.000 1.159 48 Y CB 0.522 38.723 38.460 -0.432 0.000 1.157 48 Y HN 0.171 nan 8.280 nan 0.000 0.486 49 L N 5.979 126.886 121.223 -0.527 0.000 2.275 49 L HA 0.458 4.797 4.340 -0.003 0.000 0.288 49 L C 0.089 176.717 176.870 -0.404 0.000 1.046 49 L CA -0.531 54.078 54.840 -0.384 0.000 0.805 49 L CB 1.401 43.042 42.059 -0.698 0.000 1.193 49 L HN 0.600 nan 8.230 nan 0.000 0.426 50 S N 1.011 116.737 115.700 0.044 0.000 2.672 50 S HA 0.605 5.074 4.470 -0.003 0.000 0.276 50 S C 0.444 175.141 174.600 0.162 0.000 1.207 50 S CA -0.507 57.800 58.200 0.179 0.000 1.002 50 S CB 1.858 65.247 63.200 0.316 0.000 0.998 50 S HN 0.762 nan 8.310 nan 0.000 0.542 51 G N 0.203 109.097 108.800 0.157 0.000 2.543 51 G HA2 0.511 4.470 3.960 -0.003 0.000 0.290 51 G HA3 0.511 4.470 3.960 -0.003 0.000 0.290 51 G C -0.399 174.486 174.900 -0.025 0.000 1.310 51 G CA -0.912 44.178 45.100 -0.018 0.000 1.025 51 G HN 0.633 nan 8.290 nan 0.000 0.502 52 L N 0.548 121.687 121.223 -0.140 0.000 2.559 52 L HA 0.046 4.384 4.340 -0.003 0.000 0.282 52 L C 1.855 178.783 176.870 0.097 0.000 1.232 52 L CA 1.601 56.410 54.840 -0.053 0.000 0.885 52 L CB 0.357 42.436 42.059 0.034 0.000 1.131 52 L HN 1.138 nan 8.230 nan 0.000 0.498 53 T N -1.057 113.559 114.554 0.102 0.000 7.013 53 T HA -0.236 4.112 4.350 -0.003 0.000 0.288 53 T C 0.311 175.047 174.700 0.061 0.000 2.146 53 T CA 0.658 62.818 62.100 0.099 0.000 3.498 53 T CB -2.269 66.647 68.868 0.080 0.000 1.517 53 T HN 0.560 nan 8.240 nan 0.000 1.113 54 C N 2.753 122.095 119.300 0.070 0.000 2.443 54 C HA 0.817 5.275 4.460 -0.003 0.000 0.369 54 C C 1.712 176.737 174.990 0.059 0.000 1.241 54 C CA 0.156 59.214 59.018 0.066 0.000 2.413 54 C CB 1.199 29.017 27.740 0.131 0.000 2.451 54 C HN 0.926 nan 8.230 nan 0.000 0.595 55 T N -1.519 113.052 114.554 0.029 0.000 2.735 55 T HA 0.297 4.645 4.350 -0.003 0.000 0.262 55 T C 1.266 176.015 174.700 0.082 0.000 0.955 55 T CA 0.005 62.147 62.100 0.070 0.000 1.022 55 T CB 0.161 69.054 68.868 0.040 0.000 1.455 55 T HN 0.827 nan 8.240 nan 0.000 0.583 56 H N -0.184 118.956 119.070 0.118 0.000 2.491 56 H HA 0.116 4.671 4.556 -0.003 0.000 0.290 56 H C 1.955 177.319 175.328 0.060 0.000 1.050 56 H CA 1.330 57.457 56.048 0.132 0.000 1.309 56 H CB -0.886 28.971 29.762 0.157 0.000 1.392 56 H HN 0.668 nan 8.280 nan 0.000 0.554 57 A N 1.648 123.999 122.820 -0.782 0.000 1.930 57 A HA -0.193 4.126 4.320 -0.003 0.000 0.217 57 A C 2.154 179.525 177.584 -0.355 0.000 1.175 57 A CA 1.240 52.899 52.037 -0.629 0.000 0.627 57 A CB -0.495 18.157 19.000 -0.579 0.000 0.815 57 A HN 0.503 nan 8.150 nan 0.000 0.443 58 N N -0.080 118.425 118.700 -0.325 0.000 2.025 58 N HA -0.072 4.666 4.740 -0.003 0.000 0.194 58 N C 1.015 176.095 175.510 -0.717 0.000 1.044 58 N CA 1.130 53.892 53.050 -0.480 0.000 0.851 58 N CB -0.764 37.471 38.487 -0.419 0.000 1.036 58 N HN 0.332 nan 8.380 nan 0.000 0.422 62 K N 0.532 120.694 120.400 -0.396 0.000 2.440 62 K HA 0.221 4.539 4.320 -0.003 0.000 0.207 62 K C 1.639 178.072 176.600 -0.280 0.000 1.112 62 K CA 0.544 56.604 56.287 -0.379 0.000 1.036 62 K CB 1.255 33.459 32.500 -0.494 0.000 0.935 62 K HN 0.083 nan 8.250 nan 0.000 0.564 63 G N 1.661 110.290 108.800 -0.285 0.000 2.443 63 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.219 63 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.219 63 G C 0.074 174.852 174.900 -0.204 0.000 1.131 63 G CA 0.315 45.327 45.100 -0.147 0.000 0.775 63 G HN 0.383 nan 8.290 nan 0.000 0.547 64 E N -1.599 118.405 120.200 -0.326 0.000 2.416 64 E HA -0.283 4.066 4.350 -0.003 0.000 0.249 64 E C 0.610 177.055 176.600 -0.257 0.000 1.124 64 E CA 0.648 56.868 56.400 -0.301 0.000 0.732 64 E CB -2.087 27.497 29.700 -0.194 0.000 1.286 64 E HN 0.968 nan 8.360 nan 0.000 0.394 65 Y N -2.352 117.813 120.300 -0.225 0.000 2.497 65 Y HA 0.280 4.828 4.550 -0.003 0.000 0.265 65 Y C 2.120 177.833 175.900 -0.311 0.000 1.111 65 Y CA -0.208 57.777 58.100 -0.192 0.000 1.288 65 Y CB -0.006 38.382 38.460 -0.121 0.000 1.082 65 Y HN -0.095 nan 8.280 nan 0.000 0.536 66 R N 1.153 121.317 120.500 -0.559 0.000 2.090 66 R HA -0.016 4.322 4.340 -0.003 0.000 0.228 66 R C 1.471 177.343 176.300 -0.714 0.000 1.110 66 R CA 0.591 56.259 56.100 -0.720 0.000 0.973 66 R CB -0.141 29.666 30.300 -0.821 0.000 0.869 66 R HN 0.290 nan 8.270 nan 0.000 0.440 70 S N 0.332 116.150 115.700 0.196 0.000 2.359 70 S HA -0.238 4.231 4.470 -0.003 0.000 0.224 70 S C 1.807 176.497 174.600 0.149 0.000 1.035 70 S CA 2.221 60.579 58.200 0.264 0.000 1.018 70 S CB -0.266 63.100 63.200 0.276 0.000 0.876 70 S HN 0.570 nan 8.310 nan 0.000 0.448 71 E N 0.051 120.300 120.200 0.081 0.000 2.051 71 E HA -0.087 4.261 4.350 -0.003 0.000 0.192 71 E C 1.860 178.499 176.600 0.065 0.000 0.991 71 E CA 1.306 57.745 56.400 0.064 0.000 0.799 71 E CB -0.174 29.545 29.700 0.031 0.000 0.748 71 E HN 0.569 nan 8.360 nan 0.000 0.449 72 L N -0.328 120.934 121.223 0.065 0.000 2.554 72 L HA 0.163 4.502 4.340 -0.003 0.000 0.226 72 L C 1.105 178.015 176.870 0.067 0.000 1.137 72 L CA 0.294 55.170 54.840 0.060 0.000 0.863 72 L CB 0.046 42.140 42.059 0.058 0.000 0.985 72 L HN 0.359 nan 8.230 nan 0.000 0.451 73 G N 1.417 110.270 108.800 0.088 0.000 2.324 73 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.292 73 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.292 73 G C -0.255 174.690 174.900 0.074 0.000 1.079 73 G CA -0.123 45.027 45.100 0.083 0.000 1.026 73 G HN 0.238 nan 8.290 nan 0.000 0.506 74 L N -0.156 121.128 121.223 0.100 0.000 2.313 74 L HA 0.536 4.874 4.340 -0.003 0.000 0.283 74 L C 0.709 177.632 176.870 0.088 0.000 1.013 74 L CA -1.333 53.553 54.840 0.077 0.000 0.816 74 L CB 2.032 44.136 42.059 0.076 0.000 1.236 74 L HN -0.028 nan 8.230 nan 0.000 0.419 75 V N 4.318 124.236 119.914 0.007 0.000 2.508 75 V HA 0.127 4.246 4.120 -0.003 0.000 0.281 75 V C 0.161 176.196 176.094 -0.098 0.000 1.041 75 V CA -0.257 62.009 62.300 -0.056 0.000 1.016 75 V CB 1.491 33.229 31.823 -0.142 0.000 0.984 75 V HN 0.423 nan 8.190 nan 0.000 0.478 76 V N 6.514 126.393 119.914 -0.057 0.000 2.334 76 V HA 0.361 4.480 4.120 -0.003 0.000 0.281 76 V C -0.106 175.848 176.094 -0.234 0.000 1.016 76 V CA -0.562 61.642 62.300 -0.160 0.000 0.832 76 V CB 1.559 33.206 31.823 -0.292 0.000 0.999 76 V HN 0.577 nan 8.190 nan 0.000 0.439 77 V N 4.024 123.732 119.914 -0.343 0.000 2.370 77 V HA 0.348 4.467 4.120 -0.003 0.000 0.279 77 V C -0.055 175.984 176.094 -0.093 0.000 1.029 77 V CA -0.320 61.763 62.300 -0.363 0.000 0.870 77 V CB 1.442 32.710 31.823 -0.925 0.000 0.984 77 V HN 0.980 nan 8.190 nan 0.000 0.451 78 C N 7.314 126.660 119.300 0.076 0.000 2.335 78 C HA 0.501 4.959 4.460 -0.003 0.000 0.318 78 C C -2.245 172.952 174.990 0.345 0.000 1.150 78 C CA -1.361 57.793 59.018 0.227 0.000 1.466 78 C CB 0.507 28.377 27.740 0.217 0.000 2.024 78 C HN 0.624 nan 8.230 nan 0.000 0.429 79 P HA 0.230 nan 4.420 nan 0.000 0.277 79 P C 0.009 177.558 177.300 0.413 0.000 1.271 79 P CA -0.110 63.260 63.100 0.450 0.000 0.795 79 P CB 0.702 32.688 31.700 0.477 0.000 1.101 80 D N -1.068 119.565 120.400 0.388 0.000 2.398 80 D HA 0.096 4.734 4.640 -0.003 0.000 0.264 80 D C 0.915 177.330 176.300 0.192 0.000 1.263 80 D CA 0.397 54.553 54.000 0.259 0.000 1.037 80 D CB 0.450 41.355 40.800 0.176 0.000 1.101 80 D HN 0.371 nan 8.370 nan 0.000 0.551 81 T N -3.301 111.289 114.554 0.059 0.000 3.040 81 T HA 0.293 4.641 4.350 -0.003 0.000 0.266 81 T C 0.355 174.924 174.700 -0.218 0.000 1.005 81 T CA 0.143 62.187 62.100 -0.093 0.000 0.906 81 T CB -0.154 68.673 68.868 -0.067 0.000 1.082 81 T HN 0.352 nan 8.240 nan 0.000 0.531 82 S N 0.382 115.988 115.700 -0.156 0.000 2.595 82 S HA 0.634 5.103 4.470 -0.003 0.000 0.270 82 S C -3.428 170.995 174.600 -0.296 0.000 1.145 82 S CA -1.293 56.776 58.200 -0.218 0.000 0.825 82 S CB 1.117 64.268 63.200 -0.082 0.000 1.107 82 S HN 0.022 nan 8.310 nan 0.000 0.461 83 P HA 0.348 nan 4.420 nan 0.000 0.270 83 P C -0.946 176.175 177.300 -0.298 0.000 1.227 83 P CA -0.256 62.590 63.100 -0.424 0.000 0.788 83 P CB 0.228 31.600 31.700 -0.546 0.000 0.926 84 R N -0.155 120.209 120.500 -0.227 0.000 2.808 84 R HA 0.780 5.119 4.340 -0.003 0.000 0.272 84 R C 0.008 176.219 176.300 -0.147 0.000 0.995 84 R CA -0.409 55.605 56.100 -0.143 0.000 0.917 84 R CB 1.998 32.251 30.300 -0.077 0.000 1.217 84 R HN 0.929 nan 8.270 nan 0.000 0.471 85 G N 0.919 109.657 108.800 -0.105 0.000 2.362 85 G HA2 -0.165 3.794 3.960 -0.003 0.000 0.656 85 G HA3 -0.165 3.794 3.960 -0.003 0.000 0.656 85 G C 0.041 174.892 174.900 -0.081 0.000 1.376 85 G CA -0.702 44.345 45.100 -0.089 0.000 0.971 85 G HN 0.454 nan 8.290 nan 0.000 0.636 86 N N -0.018 118.652 118.700 -0.050 0.000 2.149 86 N HA -0.110 4.628 4.740 -0.003 0.000 0.188 86 N C 1.319 176.804 175.510 -0.040 0.000 1.019 86 N CA 1.749 54.780 53.050 -0.031 0.000 0.857 86 N CB -0.049 38.430 38.487 -0.014 0.000 0.997 86 N HN 0.572 nan 8.380 nan 0.000 0.426 87 D N 0.665 121.030 120.400 -0.058 0.000 2.312 87 D HA -0.001 4.637 4.640 -0.003 0.000 0.211 87 D C 0.324 176.550 176.300 -0.123 0.000 0.964 87 D CA 0.180 54.159 54.000 -0.035 0.000 0.877 87 D CB 0.102 40.927 40.800 0.041 0.000 0.924 87 D HN -0.004 nan 8.370 nan 0.000 0.515 88 V N 4.103 123.829 119.914 -0.312 0.000 2.470 88 V HA 0.115 4.233 4.120 -0.003 0.000 0.276 88 V C -1.772 174.317 176.094 -0.008 0.000 1.040 88 V CA -1.264 60.799 62.300 -0.396 0.000 1.008 88 V CB 0.815 32.373 31.823 -0.442 0.000 0.990 88 V HN 0.027 nan 8.190 nan 0.000 0.477 89 P HA 0.312 nan 4.420 nan 0.000 0.272 89 P C -0.852 176.671 177.300 0.372 0.000 1.230 89 P CA -0.015 63.148 63.100 0.104 0.000 0.788 89 P CB 1.088 32.663 31.700 -0.209 0.000 0.949 90 D N -0.694 119.887 120.400 0.300 0.000 2.622 90 D HA 0.179 4.818 4.640 -0.003 0.000 0.255 90 D C -1.386 175.098 176.300 0.307 0.000 1.246 90 D CA -0.437 53.791 54.000 0.380 0.000 0.795 90 D CB 1.369 42.308 40.800 0.231 0.000 1.369 90 D HN 0.222 nan 8.370 nan 0.000 0.425 91 E N 2.119 122.466 120.200 0.246 0.000 2.103 91 E HA 0.174 4.523 4.350 -0.003 0.000 0.254 91 E C 0.720 177.387 176.600 0.112 0.000 0.940 91 E CA -0.400 56.087 56.400 0.146 0.000 0.771 91 E CB 1.619 31.369 29.700 0.082 0.000 1.153 91 E HN 0.363 nan 8.360 nan 0.000 0.428 92 L N 3.486 124.770 121.223 0.103 0.000 2.034 92 L HA -0.251 4.088 4.340 -0.003 0.000 0.217 92 L C 2.107 179.038 176.870 0.101 0.000 1.077 92 L CA 2.668 57.564 54.840 0.094 0.000 0.769 92 L CB -0.413 41.690 42.059 0.074 0.000 0.890 92 L HN 0.532 nan 8.230 nan 0.000 0.435 93 T N -3.505 111.103 114.554 0.091 0.000 3.122 93 T HA 0.147 4.495 4.350 -0.003 0.000 0.250 93 T C 0.615 175.384 174.700 0.115 0.000 1.067 93 T CA -0.044 62.117 62.100 0.103 0.000 0.966 93 T CB -0.645 68.271 68.868 0.079 0.000 1.002 93 T HN 0.303 nan 8.240 nan 0.000 0.542 94 N N 1.665 120.417 118.700 0.086 0.000 2.511 94 N HA 0.192 4.930 4.740 -0.003 0.000 0.249 94 N C 0.518 176.055 175.510 0.046 0.000 0.971 94 N CA -1.308 51.752 53.050 0.016 0.000 0.938 94 N CB 0.663 39.115 38.487 -0.058 0.000 1.131 94 N HN 0.498 nan 8.380 nan 0.000 0.505 95 W N 2.785 124.113 121.300 0.047 0.000 3.077 95 W HA 0.132 4.791 4.660 -0.002 0.000 0.245 95 W C -0.458 176.080 176.519 0.032 0.000 1.316 95 W CA -0.327 57.045 57.345 0.045 0.000 1.537 95 W CB -0.295 29.202 29.460 0.061 0.000 1.131 95 W HN 0.374 nan 8.180 nan 0.000 0.695 99 K N 0.898 121.473 120.400 0.292 0.000 2.448 99 K HA 0.409 4.728 4.320 -0.003 0.000 0.278 99 K C 1.082 177.760 176.600 0.130 0.000 1.009 99 K CA 1.035 57.442 56.287 0.201 0.000 0.995 99 K CB 0.764 33.350 32.500 0.143 0.000 0.917 99 K HN 1.651 nan 8.250 nan 0.000 0.481 100 G N 1.352 110.196 108.800 0.074 0.000 2.153 100 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.252 100 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.252 100 G C 0.242 175.130 174.900 -0.019 0.000 0.994 100 G CA 0.316 45.436 45.100 0.034 0.000 0.698 100 G HN 0.757 nan 8.290 nan 0.000 0.521 101 A N -0.731 122.085 122.820 -0.006 0.000 3.165 101 A HA 0.729 5.048 4.320 -0.003 0.000 0.212 101 A C 1.458 179.068 177.584 0.044 0.000 0.935 101 A CA 0.991 52.980 52.037 -0.080 0.000 1.100 101 A CB -0.046 18.974 19.000 0.033 0.000 1.260 101 A HN 1.454 nan 8.150 nan 0.000 0.532 102 G N -1.161 107.567 108.800 -0.119 0.000 2.534 102 G HA2 0.176 4.135 3.960 -0.003 0.000 0.217 102 G HA3 0.176 4.135 3.960 -0.003 0.000 0.217 102 G C 0.688 175.424 174.900 -0.273 0.000 1.128 102 G CA 0.695 45.709 45.100 -0.143 0.000 0.784 102 G HN 0.752 nan 8.290 nan 0.000 0.542 103 F N -2.191 117.524 119.950 -0.392 0.000 3.048 103 F HA -0.304 4.222 4.527 -0.002 0.000 0.287 103 F C 0.608 176.409 175.800 0.001 0.000 0.796 103 F CA 0.783 58.658 58.000 -0.208 0.000 1.111 103 F CB -2.415 36.459 39.000 -0.211 0.000 1.320 103 F HN 0.325 nan 8.300 nan 0.000 0.430 104 Y N -2.788 117.543 120.300 0.052 0.000 3.491 104 Y HA -0.153 4.395 4.550 -0.003 0.000 0.215 104 Y C 0.515 176.467 175.900 0.087 0.000 1.219 104 Y CA 0.309 58.446 58.100 0.061 0.000 1.485 104 Y CB -1.887 36.575 38.460 0.003 0.000 1.450 104 Y HN 0.238 nan 8.280 nan 0.000 0.603 105 L N -3.200 117.981 121.223 -0.070 0.000 2.283 105 L HA 0.923 5.262 4.340 -0.003 0.000 0.259 105 L C -0.520 176.192 176.870 -0.263 0.000 1.027 105 L CA -1.426 53.121 54.840 -0.488 0.000 0.828 105 L CB 1.285 42.696 42.059 -1.079 0.000 1.380 105 L HN -0.218 nan 8.230 nan 0.000 0.425 106 D N 1.606 121.857 120.400 -0.248 0.000 2.412 106 D HA 0.586 5.225 4.640 -0.003 0.000 0.224 106 D C -0.192 176.069 176.300 -0.065 0.000 1.093 106 D CA 0.151 54.145 54.000 -0.011 0.000 0.850 106 D CB 1.678 42.591 40.800 0.189 0.000 1.046 106 D HN 0.976 nan 8.370 nan 0.000 0.507 107 A N 1.775 124.569 122.820 -0.044 0.000 2.462 107 A HA 0.383 4.702 4.320 -0.003 0.000 0.243 107 A C 1.258 178.914 177.584 0.121 0.000 1.076 107 A CA -0.035 52.028 52.037 0.044 0.000 0.773 107 A CB 0.296 19.391 19.000 0.159 0.000 1.010 107 A HN 0.568 nan 8.150 nan 0.000 0.493 108 T N -1.299 113.338 114.554 0.139 0.000 2.975 108 T HA 0.212 4.560 4.350 -0.003 0.000 0.257 108 T C 0.107 174.890 174.700 0.140 0.000 1.003 108 T CA -0.051 62.127 62.100 0.131 0.000 0.932 108 T CB 0.115 69.058 68.868 0.125 0.000 1.087 108 T HN 0.564 nan 8.240 nan 0.000 0.512 109 E N 2.167 122.479 120.200 0.187 0.000 2.191 109 E HA 0.411 4.759 4.350 -0.003 0.000 0.278 109 E C -0.526 176.184 176.600 0.183 0.000 0.972 109 E CA -0.425 56.084 56.400 0.182 0.000 0.804 109 E CB 1.718 31.544 29.700 0.210 0.000 1.110 109 E HN 0.557 nan 8.360 nan 0.000 0.394 110 E N 2.929 123.173 120.200 0.073 0.000 2.383 110 E HA 0.061 4.410 4.350 -0.003 0.000 0.264 110 E C -1.492 174.991 176.600 -0.195 0.000 1.050 110 E CA -1.371 55.008 56.400 -0.035 0.000 0.896 110 E CB 0.566 30.241 29.700 -0.042 0.000 0.982 110 E HN 0.235 nan 8.360 nan 0.000 0.424 111 P HA 0.001 nan 4.420 nan 0.000 0.257 111 P C -0.023 177.137 177.300 -0.234 0.000 1.325 111 P CA 0.224 63.111 63.100 -0.354 0.000 0.850 111 P CB 0.044 31.489 31.700 -0.425 0.000 1.324 112 W N 1.363 122.723 121.300 0.100 0.000 2.518 112 W HA -0.093 4.566 4.660 -0.002 0.000 0.273 112 W C 2.540 179.208 176.519 0.248 0.000 1.247 112 W CA 1.007 58.456 57.345 0.174 0.000 1.288 112 W CB -1.152 28.357 29.460 0.082 0.000 1.107 112 W HN 0.001 nan 8.180 nan 0.000 0.586 113 S N 0.343 116.232 115.700 0.314 0.000 2.419 113 S HA -0.298 4.171 4.470 -0.003 0.000 0.235 113 S C 1.627 176.300 174.600 0.122 0.000 1.019 113 S CA 1.565 59.885 58.200 0.200 0.000 0.982 113 S CB -0.618 62.658 63.200 0.128 0.000 0.789 113 S HN 0.483 nan 8.310 nan 0.000 0.490 114 E N 0.820 121.057 120.200 0.062 0.000 2.077 114 E HA -0.216 4.133 4.350 -0.003 0.000 0.193 114 E C 1.472 177.911 176.600 -0.267 0.000 0.989 114 E CA 1.541 57.850 56.400 -0.153 0.000 0.800 114 E CB -0.058 29.468 29.700 -0.290 0.000 0.746 114 E HN 0.866 nan 8.360 nan 0.000 0.452 115 H N -2.857 116.297 119.070 0.141 0.000 2.927 115 H HA 0.128 4.682 4.556 -0.003 0.000 0.255 115 H C -0.257 175.023 175.328 -0.081 0.000 0.974 115 H CA -0.117 55.928 56.048 -0.004 0.000 1.199 115 H CB 0.435 30.132 29.762 -0.108 0.000 1.447 115 H HN 0.020 nan 8.280 nan 0.000 0.467 116 Y N 2.999 123.391 120.300 0.153 0.000 2.667 116 Y HA 0.172 4.721 4.550 -0.002 0.000 0.340 116 Y C 0.250 176.113 175.900 -0.062 0.000 1.303 116 Y CA -0.386 57.715 58.100 0.003 0.000 1.769 116 Y CB -0.184 38.244 38.460 -0.053 0.000 1.804 116 Y HN 0.162 nan 8.280 nan 0.000 0.451 120 S N 0.517 116.280 115.700 0.106 0.000 2.368 120 S HA -0.143 4.325 4.470 -0.003 0.000 0.224 120 S C 1.476 176.071 174.600 -0.007 0.000 1.029 120 S CA 1.549 59.755 58.200 0.010 0.000 0.988 120 S CB -0.567 62.704 63.200 0.118 0.000 0.838 120 S HN 0.556 nan 8.310 nan 0.000 0.462 121 Y N 2.296 122.573 120.300 -0.038 0.000 2.128 121 Y HA -0.169 4.380 4.550 -0.003 0.000 0.284 121 Y C 2.146 178.001 175.900 -0.076 0.000 1.154 121 Y CA 1.292 59.379 58.100 -0.021 0.000 1.149 121 Y CB -0.482 37.990 38.460 0.021 0.000 0.976 121 Y HN 0.038 nan 8.280 nan 0.000 0.505 122 V N -0.451 119.385 119.914 -0.131 0.000 2.591 122 V HA -0.196 3.922 4.120 -0.003 0.000 0.249 122 V C 2.305 178.080 176.094 -0.532 0.000 1.053 122 V CA 2.186 64.301 62.300 -0.308 0.000 1.068 122 V CB -0.866 30.908 31.823 -0.082 0.000 0.689 122 V HN 0.680 nan 8.190 nan 0.000 0.462 123 T N -3.767 110.499 114.554 -0.480 0.000 3.057 123 T HA 0.085 4.434 4.350 -0.003 0.000 0.254 123 T C 1.405 175.893 174.700 -0.354 0.000 1.094 123 T CA 0.468 62.281 62.100 -0.478 0.000 1.088 123 T CB 0.323 68.827 68.868 -0.607 0.000 0.934 123 T HN 0.382 nan 8.240 nan 0.000 0.497 124 E N 1.150 121.177 120.200 -0.288 0.000 2.538 124 E HA 0.191 4.539 4.350 -0.003 0.000 0.188 124 E C 1.997 178.502 176.600 -0.157 0.000 1.014 124 E CA 0.286 56.578 56.400 -0.180 0.000 1.140 124 E CB -0.340 29.297 29.700 -0.105 0.000 1.262 124 E HN 0.520 nan 8.360 nan 0.000 0.488 125 E N 0.800 120.915 120.200 -0.142 0.000 2.047 125 E HA -0.144 4.205 4.350 -0.003 0.000 0.191 125 E C 2.123 178.606 176.600 -0.196 0.000 0.987 125 E CA 0.702 57.047 56.400 -0.093 0.000 0.799 125 E CB 0.097 29.824 29.700 0.045 0.000 0.752 125 E HN -0.038 nan 8.360 nan 0.000 0.449 126 L N 0.885 121.849 121.223 -0.432 0.000 2.072 126 L HA -0.006 4.332 4.340 -0.003 0.000 0.205 126 L C -1.144 175.647 176.870 -0.132 0.000 1.079 126 L CA 1.527 56.083 54.840 -0.473 0.000 0.752 126 L CB -0.952 40.653 42.059 -0.756 0.000 0.906 126 L HN 0.063 nan 8.230 nan 0.000 0.436 127 P HA -0.194 nan 4.420 nan 0.000 0.216 127 P C 1.601 178.926 177.300 0.042 0.000 1.153 127 P CA 2.114 65.283 63.100 0.115 0.000 0.858 127 P CB -0.192 31.442 31.700 -0.110 0.000 0.789 128 A N -0.622 122.177 122.820 -0.035 0.000 1.873 128 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 128 A C 2.201 179.785 177.584 0.001 0.000 1.193 128 A CA 1.866 53.890 52.037 -0.021 0.000 0.629 128 A CB -1.748 17.235 19.000 -0.027 0.000 0.826 128 A HN 0.172 nan 8.150 nan 0.000 0.447 129 L N -0.298 120.918 121.223 -0.011 0.000 2.046 129 L HA -0.155 4.184 4.340 -0.003 0.000 0.208 129 L C 2.186 179.135 176.870 0.132 0.000 1.077 129 L CA 1.581 56.453 54.840 0.053 0.000 0.747 129 L CB -0.350 41.657 42.059 -0.087 0.000 0.896 129 L HN 0.359 nan 8.230 nan 0.000 0.432 130 I N -0.157 120.452 120.570 0.064 0.000 2.127 130 I HA -0.210 3.958 4.170 -0.003 0.000 0.241 130 I C 2.557 178.794 176.117 0.199 0.000 1.075 130 I CA 1.661 63.057 61.300 0.161 0.000 1.334 130 I CB -2.226 35.733 38.000 -0.069 0.000 1.040 130 I HN 0.393 nan 8.210 nan 0.000 0.405 131 G N -0.440 108.415 108.800 0.092 0.000 2.470 131 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.220 131 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.220 131 G C 1.621 176.520 174.900 -0.002 0.000 1.121 131 G CA 0.526 45.655 45.100 0.049 0.000 0.766 131 G HN 0.475 nan 8.290 nan 0.000 0.553 132 Q N -1.013 118.764 119.800 -0.040 0.000 2.137 132 Q HA -0.027 4.312 4.340 -0.003 0.000 0.198 132 Q C 1.897 177.679 176.000 -0.364 0.000 0.960 132 Q CA 0.707 56.387 55.803 -0.205 0.000 0.847 132 Q CB 0.065 28.651 28.738 -0.252 0.000 0.915 132 Q HN 0.597 nan 8.270 nan 0.000 0.448 133 H N -2.065 116.936 119.070 -0.115 0.000 2.750 133 H HA 0.167 4.721 4.556 -0.003 0.000 0.263 133 H C -0.371 174.615 175.328 -0.570 0.000 0.964 133 H CA 0.107 55.944 56.048 -0.351 0.000 1.205 133 H CB 0.643 30.114 29.762 -0.485 0.000 1.454 133 H HN 0.056 nan 8.280 nan 0.000 0.503 134 F N 0.572 120.509 119.950 -0.022 0.000 2.538 134 F HA 0.412 4.937 4.527 -0.002 0.000 0.325 134 F C 0.927 176.692 175.800 -0.058 0.000 1.066 134 F CA -0.989 56.974 58.000 -0.060 0.000 0.946 134 F CB 1.414 40.348 39.000 -0.109 0.000 1.199 134 F HN -0.378 nan 8.300 nan 0.000 0.473 135 R N 1.721 122.296 120.500 0.124 0.000 3.688 135 R HA 0.467 4.806 4.340 -0.003 0.000 0.194 135 R C -0.776 175.556 176.300 0.052 0.000 1.677 135 R CA -0.254 55.878 56.100 0.054 0.000 1.351 135 R CB -0.326 29.987 30.300 0.022 0.000 1.338 135 R HN 0.556 nan 8.270 nan 0.000 0.731 136 A N 1.580 124.432 122.820 0.053 0.000 2.304 136 A HA 0.212 4.531 4.320 -0.003 0.000 0.314 136 A C -0.593 177.000 177.584 0.015 0.000 1.187 136 A CA -0.839 51.210 52.037 0.021 0.000 0.810 136 A CB 1.073 20.075 19.000 0.004 0.000 1.183 136 A HN 0.369 nan 8.150 nan 0.000 0.487 140 R N 1.488 121.989 120.500 0.003 0.000 2.487 140 R HA 0.536 4.874 4.340 -0.003 0.000 0.288 140 R C -1.316 175.021 176.300 0.061 0.000 1.394 140 R CA -0.086 56.028 56.100 0.023 0.000 1.155 140 R CB 1.396 31.708 30.300 0.020 0.000 1.156 140 R HN 0.384 nan 8.270 nan 0.000 0.553 141 Q N 1.022 120.876 119.800 0.090 0.000 2.323 141 Q HA 0.493 4.832 4.340 -0.003 0.000 0.271 141 Q C -0.864 175.349 176.000 0.354 0.000 1.048 141 Q CA -0.605 55.330 55.803 0.220 0.000 0.792 141 Q CB 2.992 31.849 28.738 0.197 0.000 1.280 141 Q HN 0.348 nan 8.270 nan 0.000 0.441 142 S N 1.533 117.452 115.700 0.365 0.000 2.671 142 S HA 0.722 5.190 4.470 -0.003 0.000 0.299 142 S C -1.199 173.518 174.600 0.195 0.000 1.116 142 S CA -0.650 57.717 58.200 0.278 0.000 0.912 142 S CB 1.453 64.666 63.200 0.022 0.000 1.130 142 S HN 0.579 nan 8.310 nan 0.000 0.501 143 I N 2.650 123.180 120.570 -0.067 0.000 2.569 143 I HA 0.676 4.844 4.170 -0.003 0.000 0.290 143 I C -1.823 174.318 176.117 0.041 0.000 1.088 143 I CA -0.757 60.489 61.300 -0.091 0.000 1.047 143 I CB 1.143 38.781 38.000 -0.603 0.000 1.237 143 I HN 0.681 nan 8.210 nan 0.000 0.421 144 F N 5.421 125.272 119.950 -0.165 0.000 2.754 144 F HA 1.032 5.557 4.527 -0.003 0.000 0.320 144 F C -0.447 175.217 175.800 -0.226 0.000 1.156 144 F CA -1.191 56.761 58.000 -0.081 0.000 0.950 144 F CB 0.933 40.051 39.000 0.197 0.000 1.388 144 F HN 0.638 nan 8.300 nan 0.000 0.485 145 G N -0.713 107.870 108.800 -0.361 0.000 2.320 145 G HA2 0.343 4.301 3.960 -0.003 0.000 0.296 145 G HA3 0.343 4.301 3.960 -0.003 0.000 0.296 145 G C -2.590 172.163 174.900 -0.245 0.000 1.306 145 G CA -0.853 43.800 45.100 -0.746 0.000 0.836 145 G HN 1.214 nan 8.290 nan 0.000 0.517 146 H N 0.407 119.246 119.070 -0.385 0.000 2.539 146 H HA 0.625 5.180 4.556 -0.002 0.000 0.332 146 H C 0.395 175.677 175.328 -0.078 0.000 1.031 146 H CA 0.516 56.497 56.048 -0.111 0.000 1.206 146 H CB 1.385 31.062 29.762 -0.141 0.000 1.446 146 H HN 1.125 nan 8.280 nan 0.000 0.496 150 G N 0.710 109.385 108.800 -0.208 0.000 2.402 150 G HA2 -0.091 3.868 3.960 -0.003 0.000 0.216 150 G HA3 -0.091 3.868 3.960 -0.003 0.000 0.216 150 G C 1.384 176.184 174.900 -0.166 0.000 1.162 150 G CA 1.865 46.867 45.100 -0.163 0.000 0.777 150 G HN 0.659 nan 8.290 nan 0.000 0.539 151 H N 0.647 119.614 119.070 -0.172 0.000 2.290 151 H HA -0.006 4.549 4.556 -0.002 0.000 0.298 151 H C 2.601 177.863 175.328 -0.110 0.000 1.087 151 H CA 2.353 58.335 56.048 -0.111 0.000 1.291 151 H CB -0.730 29.021 29.762 -0.018 0.000 1.369 151 H HN 0.199 nan 8.280 nan 0.000 0.492 152 G N 0.949 109.437 108.800 -0.519 0.000 2.421 152 G HA2 -0.128 3.831 3.960 -0.003 0.000 0.216 152 G HA3 -0.128 3.831 3.960 -0.003 0.000 0.216 152 G C 1.055 175.642 174.900 -0.522 0.000 1.171 152 G CA 0.831 45.552 45.100 -0.631 0.000 0.775 152 G HN 0.789 nan 8.290 nan 0.000 0.543 156 I N 2.763 123.271 120.570 -0.105 0.000 2.226 156 I HA -0.004 4.165 4.170 -0.003 0.000 0.245 156 I C 3.112 179.150 176.117 -0.132 0.000 1.100 156 I CA 1.728 63.000 61.300 -0.046 0.000 1.374 156 I CB -0.374 37.498 38.000 -0.213 0.000 1.057 156 I HN 0.561 nan 8.210 nan 0.000 0.413 157 A N 0.661 123.276 122.820 -0.342 0.000 1.898 157 A HA -0.119 4.200 4.320 -0.003 0.000 0.216 157 A C 2.253 179.749 177.584 -0.146 0.000 1.181 157 A CA 1.266 53.024 52.037 -0.465 0.000 0.620 157 A CB -0.705 17.677 19.000 -1.031 0.000 0.819 157 A HN 0.373 nan 8.150 nan 0.000 0.442 158 L N -1.017 120.199 121.223 -0.012 0.000 2.156 158 L HA -0.096 4.243 4.340 -0.003 0.000 0.208 158 L C 2.396 179.358 176.870 0.154 0.000 1.095 158 L CA 1.225 56.171 54.840 0.177 0.000 0.770 158 L CB -0.209 41.969 42.059 0.198 0.000 0.914 158 L HN 0.307 nan 8.230 nan 0.000 0.439 159 K N -0.244 120.221 120.400 0.108 0.000 2.305 159 K HA 0.056 4.375 4.320 -0.003 0.000 0.199 159 K C 0.209 176.907 176.600 0.163 0.000 1.047 159 K CA 0.523 56.876 56.287 0.111 0.000 0.976 159 K CB 0.219 32.769 32.500 0.084 0.000 0.765 159 K HN 0.313 nan 8.250 nan 0.000 0.474 160 N N 1.077 119.906 118.700 0.215 0.000 2.723 160 N HA 0.100 4.839 4.740 -0.003 0.000 0.290 160 N C -2.422 173.278 175.510 0.317 0.000 1.882 160 N CA -0.799 52.394 53.050 0.239 0.000 0.851 160 N CB 1.389 40.039 38.487 0.273 0.000 1.234 160 N HN 0.015 nan 8.380 nan 0.000 0.491 161 P HA -0.066 nan 4.420 nan 0.000 0.223 161 P C 0.846 178.292 177.300 0.243 0.000 1.151 161 P CA 1.146 64.494 63.100 0.413 0.000 0.787 161 P CB 0.622 32.512 31.700 0.316 0.000 0.788 162 E N -0.265 120.007 120.200 0.120 0.000 2.385 162 E HA 0.028 4.376 4.350 -0.003 0.000 0.194 162 E C 2.058 178.633 176.600 -0.042 0.000 1.013 162 E CA 0.279 56.697 56.400 0.029 0.000 0.866 162 E CB -0.100 29.601 29.700 0.003 0.000 0.832 162 E HN 0.379 nan 8.360 nan 0.000 0.500 163 R N -0.446 119.985 120.500 -0.116 0.000 2.119 163 R HA 0.082 4.420 4.340 -0.003 0.000 0.222 163 R C 0.247 176.216 176.300 -0.552 0.000 1.088 163 R CA 0.530 56.361 56.100 -0.447 0.000 0.984 163 R CB 0.173 29.988 30.300 -0.808 0.000 0.884 163 R HN -0.004 nan 8.270 nan 0.000 0.447 164 F N 0.711 120.739 119.950 0.129 0.000 2.449 164 F HA 0.310 4.835 4.527 -0.002 0.000 0.342 164 F C 1.045 176.995 175.800 0.250 0.000 1.127 164 F CA -0.943 57.168 58.000 0.185 0.000 0.975 164 F CB 1.677 40.776 39.000 0.165 0.000 1.146 164 F HN -0.412 nan 8.300 nan 0.000 0.444 165 K N 0.941 121.528 120.400 0.312 0.000 2.217 165 K HA 0.027 4.345 4.320 -0.003 0.000 0.202 165 K C 0.311 177.035 176.600 0.207 0.000 1.051 165 K CA 0.600 56.986 56.287 0.164 0.000 0.952 165 K CB -0.112 32.445 32.500 0.095 0.000 0.736 165 K HN 0.694 nan 8.250 nan 0.000 0.453 166 S N -1.594 114.373 115.700 0.445 0.000 2.588 166 S HA 0.455 4.924 4.470 -0.003 0.000 0.269 166 S C -1.194 173.753 174.600 0.580 0.000 1.157 166 S CA -1.185 57.344 58.200 0.548 0.000 0.824 166 S CB 1.921 65.401 63.200 0.466 0.000 1.126 166 S HN 0.171 nan 8.310 nan 0.000 0.464 167 C N 2.065 121.697 119.300 0.553 0.000 2.811 167 C HA 0.917 5.376 4.460 -0.003 0.000 0.352 167 C C -0.485 174.664 174.990 0.265 0.000 1.098 167 C CA 0.585 59.746 59.018 0.239 0.000 1.295 167 C CB 0.658 28.198 27.740 -0.334 0.000 1.758 167 C HN 1.574 nan 8.230 nan 0.000 0.488 168 S N 3.738 119.594 115.700 0.260 0.000 2.685 168 S HA 0.992 5.460 4.470 -0.003 0.000 0.282 168 S C -0.812 173.841 174.600 0.089 0.000 1.159 168 S CA -0.087 58.107 58.200 -0.009 0.000 0.833 168 S CB 1.764 64.707 63.200 -0.427 0.000 1.151 168 S HN 2.294 nan 8.310 nan 0.000 0.485 169 A N 0.338 123.137 122.820 -0.035 0.000 2.589 169 A HA 0.731 5.049 4.320 -0.003 0.000 0.296 169 A C -1.862 175.629 177.584 -0.156 0.000 1.062 169 A CA -0.786 51.208 52.037 -0.072 0.000 0.686 169 A CB 0.756 19.709 19.000 -0.078 0.000 1.282 169 A HN 0.720 nan 8.150 nan 0.000 0.404 170 F N 1.572 121.585 119.950 0.105 0.000 2.361 170 F HA 0.557 5.082 4.527 -0.003 0.000 0.364 170 F C 1.128 177.099 175.800 0.285 0.000 1.117 170 F CA 0.493 58.593 58.000 0.167 0.000 1.071 170 F CB 1.768 40.750 39.000 -0.029 0.000 1.188 170 F HN 1.311 nan 8.300 nan 0.000 0.464 171 A N 3.247 126.350 122.820 0.472 0.000 2.610 171 A HA -0.168 4.150 4.320 -0.003 0.000 0.299 171 A C -2.579 175.131 177.584 0.209 0.000 1.487 171 A CA -0.476 51.772 52.037 0.351 0.000 0.743 171 A CB -2.010 17.274 19.000 0.473 0.000 1.070 171 A HN 0.357 nan 8.150 nan 0.000 0.439 172 P HA 0.347 nan 4.420 nan 0.000 0.275 172 P C 0.088 177.408 177.300 0.033 0.000 1.227 172 P CA -0.006 63.098 63.100 0.007 0.000 0.781 172 P CB 0.525 32.162 31.700 -0.105 0.000 0.906 173 I N 3.301 123.903 120.570 0.053 0.000 2.357 173 I HA -0.043 4.126 4.170 -0.003 0.000 0.300 173 I C 1.886 178.019 176.117 0.028 0.000 1.159 173 I CA -0.180 61.170 61.300 0.083 0.000 1.339 173 I CB 0.229 38.266 38.000 0.062 0.000 1.458 173 I HN 0.189 nan 8.210 nan 0.000 0.577 174 V N 2.990 122.880 119.914 -0.039 0.000 2.871 174 V HA 0.164 4.282 4.120 -0.003 0.000 0.256 174 V C 1.172 177.275 176.094 0.014 0.000 1.082 174 V CA 0.964 63.213 62.300 -0.085 0.000 1.105 174 V CB -0.241 31.491 31.823 -0.151 0.000 0.713 174 V HN 0.715 nan 8.190 nan 0.000 0.473 175 A N 1.215 124.050 122.820 0.025 0.000 3.159 175 A HA 0.673 4.991 4.320 -0.003 0.000 0.330 175 A C -1.353 176.262 177.584 0.053 0.000 1.032 175 A CA -0.878 51.191 52.037 0.053 0.000 0.841 175 A CB 0.475 19.498 19.000 0.039 0.000 1.093 175 A HN 0.336 nan 8.150 nan 0.000 0.478 176 P HA -0.102 nan 4.420 nan 0.000 0.223 176 P C 1.366 178.644 177.300 -0.038 0.000 1.151 176 P CA 1.234 64.299 63.100 -0.057 0.000 0.787 176 P CB 0.207 31.759 31.700 -0.247 0.000 0.788 177 S N 0.342 116.087 115.700 0.076 0.000 2.419 177 S HA -0.089 4.379 4.470 -0.003 0.000 0.235 177 S C 1.874 176.604 174.600 0.216 0.000 1.019 177 S CA 1.804 60.151 58.200 0.245 0.000 0.982 177 S CB -0.626 62.773 63.200 0.331 0.000 0.789 177 S HN 0.428 nan 8.310 nan 0.000 0.490 178 S N 0.028 115.801 115.700 0.121 0.000 2.540 178 S HA 0.575 5.044 4.470 -0.003 0.000 0.222 178 S C 0.466 175.110 174.600 0.073 0.000 1.008 178 S CA -0.159 58.099 58.200 0.097 0.000 0.939 178 S CB 0.211 63.459 63.200 0.080 0.000 0.865 178 S HN 0.403 nan 8.310 nan 0.000 0.499 179 A N 3.124 125.991 122.820 0.078 0.000 2.363 179 A HA 0.435 4.754 4.320 -0.003 0.000 0.270 179 A C 1.339 178.996 177.584 0.121 0.000 1.121 179 A CA -0.067 52.038 52.037 0.114 0.000 0.800 179 A CB 0.282 19.420 19.000 0.230 0.000 1.052 179 A HN 0.378 nan 8.150 nan 0.000 0.493 180 D N 2.340 122.778 120.400 0.062 0.000 2.149 180 D HA -0.218 4.420 4.640 -0.003 0.000 0.198 180 D C 1.188 177.542 176.300 0.089 0.000 0.990 180 D CA 1.843 55.856 54.000 0.023 0.000 0.839 180 D CB -0.386 40.383 40.800 -0.051 0.000 0.948 180 D HN 0.783 nan 8.370 nan 0.000 0.460 181 W N 1.645 122.867 121.300 -0.129 0.000 3.139 181 W HA 0.356 5.015 4.660 -0.002 0.000 0.260 181 W C 1.494 177.890 176.519 -0.205 0.000 1.312 181 W CA 0.356 57.587 57.345 -0.190 0.000 1.606 181 W CB -1.424 27.911 29.460 -0.207 0.000 1.118 181 W HN 0.162 nan 8.180 nan 0.000 0.675 182 S N -0.866 114.831 115.700 -0.004 0.000 2.665 182 S HA 0.014 4.482 4.470 -0.003 0.000 0.240 182 S C 1.603 175.843 174.600 -0.599 0.000 1.081 182 S CA 0.453 58.326 58.200 -0.544 0.000 0.887 182 S CB -0.209 62.727 63.200 -0.440 0.000 0.805 182 S HN 0.209 nan 8.310 nan 0.000 0.486 183 E N 2.848 122.867 120.200 -0.301 0.000 2.065 183 E HA -0.141 4.207 4.350 -0.003 0.000 0.201 183 E C -0.688 175.699 176.600 -0.356 0.000 1.016 183 E CA 2.042 58.284 56.400 -0.264 0.000 0.818 183 E CB -0.751 28.937 29.700 -0.019 0.000 0.749 183 E HN 0.483 nan 8.360 nan 0.000 0.453 184 P HA -0.125 nan 4.420 nan 0.000 0.218 184 P C 0.995 178.004 177.300 -0.486 0.000 1.149 184 P CA 1.745 64.671 63.100 -0.291 0.000 0.817 184 P CB -0.030 31.535 31.700 -0.226 0.000 0.785 185 A N 0.497 122.920 122.820 -0.661 0.000 1.873 185 A HA -0.122 4.196 4.320 -0.003 0.000 0.215 185 A C 2.424 179.484 177.584 -0.874 0.000 1.186 185 A CA 1.282 52.779 52.037 -0.900 0.000 0.616 185 A CB -1.612 16.742 19.000 -1.078 0.000 0.823 185 A HN 0.104 nan 8.150 nan 0.000 0.442 186 L N -0.785 119.868 121.223 -0.949 0.000 2.079 186 L HA -0.233 4.106 4.340 -0.003 0.000 0.210 186 L C 2.681 178.915 176.870 -1.060 0.000 1.081 186 L CA 1.850 55.999 54.840 -1.153 0.000 0.752 186 L CB -0.467 40.567 42.059 -1.708 0.000 0.896 186 L HN 0.570 nan 8.230 nan 0.000 0.433 187 E N 0.303 120.068 120.200 -0.725 0.000 2.046 187 E HA -0.209 4.139 4.350 -0.003 0.000 0.190 187 E C 2.173 178.706 176.600 -0.113 0.000 0.982 187 E CA 1.038 57.399 56.400 -0.066 0.000 0.800 187 E CB 0.195 29.978 29.700 0.139 0.000 0.756 187 E HN 0.409 nan 8.360 nan 0.000 0.449 188 K N -0.446 119.763 120.400 -0.319 0.000 2.057 188 K HA -0.148 4.170 4.320 -0.003 0.000 0.206 188 K C 2.076 178.506 176.600 -0.284 0.000 1.050 188 K CA 1.330 57.427 56.287 -0.316 0.000 0.935 188 K CB -0.147 32.010 32.500 -0.571 0.000 0.715 188 K HN 0.150 nan 8.250 nan 0.000 0.439 189 Y N 0.524 120.588 120.300 -0.394 0.000 2.184 189 Y HA -0.056 4.492 4.550 -0.002 0.000 0.290 189 Y C 1.823 177.647 175.900 -0.126 0.000 1.129 189 Y CA 0.915 58.826 58.100 -0.315 0.000 1.144 189 Y CB -0.106 38.084 38.460 -0.449 0.000 0.995 189 Y HN -0.065 nan 8.280 nan 0.000 0.513 190 L N -1.284 119.948 121.223 0.014 0.000 2.693 190 L HA 0.407 4.745 4.340 -0.003 0.000 0.235 190 L C 0.690 177.708 176.870 0.247 0.000 1.127 190 L CA 0.228 55.135 54.840 0.112 0.000 0.914 190 L CB -0.098 42.000 42.059 0.064 0.000 1.193 190 L HN 0.283 nan 8.230 nan 0.000 0.502 191 G N -0.147 108.789 108.800 0.226 0.000 2.699 191 G HA2 -0.110 3.849 3.960 -0.003 0.000 0.686 191 G HA3 -0.110 3.849 3.960 -0.003 0.000 0.686 191 G C 0.454 175.556 174.900 0.336 0.000 1.301 191 G CA -0.367 44.871 45.100 0.230 0.000 0.816 191 G HN 0.101 nan 8.290 nan 0.000 0.595 192 A N -0.252 122.682 122.820 0.190 0.000 2.216 192 A HA 0.241 4.560 4.320 -0.003 0.000 0.214 192 A C 1.185 178.743 177.584 -0.044 0.000 1.160 192 A CA 1.817 53.928 52.037 0.123 0.000 0.725 192 A CB -0.076 18.956 19.000 0.054 0.000 0.784 192 A HN 0.860 nan 8.150 nan 0.000 0.472 193 D N 0.141 120.528 120.400 -0.021 0.000 2.374 193 D HA 0.199 4.837 4.640 -0.003 0.000 0.240 193 D C 1.048 177.117 176.300 -0.385 0.000 1.229 193 D CA -0.138 53.776 54.000 -0.143 0.000 0.895 193 D CB 0.314 41.094 40.800 -0.033 0.000 1.046 193 D HN 0.290 nan 8.370 nan 0.000 0.498 194 R N 2.517 122.599 120.500 -0.697 0.000 2.328 194 R HA -0.022 4.316 4.340 -0.003 0.000 0.207 194 R C 1.750 177.741 176.300 -0.514 0.000 1.056 194 R CA 0.698 56.091 56.100 -1.178 0.000 1.016 194 R CB 0.160 29.848 30.300 -1.021 0.000 0.872 194 R HN 0.356 nan 8.270 nan 0.000 0.471 195 A N 1.185 123.854 122.820 -0.252 0.000 2.015 195 A HA -0.017 4.302 4.320 -0.003 0.000 0.219 195 A C 2.284 179.882 177.584 0.023 0.000 1.163 195 A CA 1.361 53.347 52.037 -0.085 0.000 0.646 195 A CB -0.281 18.683 19.000 -0.060 0.000 0.806 195 A HN 0.349 nan 8.150 nan 0.000 0.448 196 A N -1.411 121.463 122.820 0.090 0.000 2.066 196 A HA -0.036 4.283 4.320 -0.003 0.000 0.218 196 A C 1.707 179.546 177.584 0.425 0.000 1.157 196 A CA 1.101 53.286 52.037 0.247 0.000 0.670 196 A CB -0.685 18.495 19.000 0.299 0.000 0.804 196 A HN 0.717 nan 8.150 nan 0.000 0.453 197 W N 0.212 121.559 121.300 0.079 0.000 2.584 197 W HA 0.102 4.761 4.660 -0.002 0.000 0.264 197 W C 2.106 178.674 176.519 0.083 0.000 1.264 197 W CA 0.151 57.562 57.345 0.110 0.000 1.306 197 W CB -0.580 28.909 29.460 0.049 0.000 1.110 197 W HN 0.322 nan 8.180 nan 0.000 0.606 198 R N 0.227 120.869 120.500 0.236 0.000 2.189 198 R HA -0.068 4.271 4.340 -0.003 0.000 0.223 198 R C 1.944 178.254 176.300 0.017 0.000 1.092 198 R CA 0.705 56.873 56.100 0.112 0.000 0.989 198 R CB -0.156 30.177 30.300 0.054 0.000 0.876 198 R HN -0.020 nan 8.270 nan 0.000 0.457 199 R N -0.284 120.159 120.500 -0.094 0.000 2.276 199 R HA -0.021 4.317 4.340 -0.003 0.000 0.203 199 R C 0.300 176.266 176.300 -0.557 0.000 1.017 199 R CA 0.878 56.749 56.100 -0.381 0.000 1.010 199 R CB 0.149 30.087 30.300 -0.602 0.000 0.900 199 R HN 0.354 nan 8.270 nan 0.000 0.469 200 Y N -0.017 120.306 120.300 0.039 0.000 2.617 200 Y HA 0.298 4.846 4.550 -0.003 0.000 0.328 200 Y C -0.271 175.743 175.900 0.190 0.000 0.946 200 Y CA -0.774 57.376 58.100 0.084 0.000 1.241 200 Y CB 0.804 39.305 38.460 0.069 0.000 1.226 200 Y HN -0.193 nan 8.280 nan 0.000 0.582 201 D N 0.205 120.734 120.400 0.215 0.000 2.764 201 D HA 0.315 4.954 4.640 -0.003 0.000 0.227 201 D C 0.494 176.872 176.300 0.130 0.000 1.347 201 D CA 0.029 54.147 54.000 0.197 0.000 0.953 201 D CB 1.900 42.805 40.800 0.174 0.000 1.476 201 D HN 0.265 nan 8.370 nan 0.000 0.585 202 A N 2.707 125.594 122.820 0.112 0.000 1.917 202 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 202 A C 2.279 179.979 177.584 0.194 0.000 1.182 202 A CA 1.684 53.765 52.037 0.074 0.000 0.633 202 A CB -0.612 18.317 19.000 -0.118 0.000 0.819 202 A HN 0.755 nan 8.150 nan 0.000 0.448 203 C N -0.857 118.560 119.300 0.195 0.000 2.436 203 C HA -0.062 4.397 4.460 -0.003 0.000 0.277 203 C C 3.257 178.303 174.990 0.093 0.000 1.241 203 C CA 1.279 60.395 59.018 0.164 0.000 1.721 203 C CB -1.295 26.521 27.740 0.127 0.000 2.043 203 C HN 0.636 nan 8.230 nan 0.000 0.472 204 S N 1.248 117.001 115.700 0.089 0.000 2.387 204 S HA -0.158 4.311 4.470 -0.003 0.000 0.230 204 S C 1.674 176.305 174.600 0.053 0.000 1.035 204 S CA 1.417 59.657 58.200 0.066 0.000 1.014 204 S CB -0.466 62.781 63.200 0.079 0.000 0.836 204 S HN 0.552 nan 8.310 nan 0.000 0.466 205 L N 0.764 122.025 121.223 0.063 0.000 2.056 205 L HA -0.069 4.270 4.340 -0.003 0.000 0.207 205 L C 2.369 179.281 176.870 0.070 0.000 1.078 205 L CA 0.795 55.668 54.840 0.054 0.000 0.749 205 L CB -0.603 41.490 42.059 0.056 0.000 0.901 205 L HN 0.190 nan 8.230 nan 0.000 0.433 206 V N -0.182 119.784 119.914 0.085 0.000 2.307 206 V HA -0.266 3.852 4.120 -0.003 0.000 0.245 206 V C 2.364 178.472 176.094 0.024 0.000 1.045 206 V CA 1.766 64.102 62.300 0.060 0.000 1.024 206 V CB -0.484 31.334 31.823 -0.008 0.000 0.651 206 V HN 0.450 nan 8.190 nan 0.000 0.449 207 E N 0.233 120.441 120.200 0.013 0.000 2.065 207 E HA -0.274 4.075 4.350 -0.003 0.000 0.201 207 E C 1.584 178.193 176.600 0.014 0.000 1.016 207 E CA 1.682 58.087 56.400 0.007 0.000 0.818 207 E CB -0.269 29.438 29.700 0.011 0.000 0.749 207 E HN 0.589 nan 8.360 nan 0.000 0.453 208 D N -1.226 119.187 120.400 0.021 0.000 2.352 208 D HA 0.035 4.673 4.640 -0.003 0.000 0.232 208 D C 1.070 177.385 176.300 0.025 0.000 1.055 208 D CA 0.943 54.954 54.000 0.019 0.000 0.891 208 D CB 0.486 41.294 40.800 0.015 0.000 0.897 208 D HN 0.401 nan 8.370 nan 0.000 0.529 209 G N -0.059 108.761 108.800 0.033 0.000 2.213 209 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.226 209 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.226 209 G C 0.610 175.548 174.900 0.063 0.000 0.992 209 G CA -0.045 45.078 45.100 0.040 0.000 0.632 209 G HN 0.608 nan 8.290 nan 0.000 0.511 210 A N 1.007 123.873 122.820 0.076 0.000 2.546 210 A HA 0.555 4.873 4.320 -0.003 0.000 0.243 210 A C 0.722 178.404 177.584 0.165 0.000 1.063 210 A CA 0.631 52.738 52.037 0.115 0.000 0.757 210 A CB 0.182 19.252 19.000 0.117 0.000 0.991 210 A HN 0.413 nan 8.150 nan 0.000 0.503 211 R N 0.959 121.572 120.500 0.188 0.000 2.670 211 R HA 0.668 5.007 4.340 -0.003 0.000 0.289 211 R C -1.687 174.811 176.300 0.330 0.000 0.965 211 R CA -0.469 55.764 56.100 0.223 0.000 0.899 211 R CB 1.695 32.072 30.300 0.129 0.000 1.173 211 R HN 0.676 nan 8.270 nan 0.000 0.456 212 F N 2.274 122.327 119.950 0.172 0.000 2.591 212 F HA 0.393 4.918 4.527 -0.003 0.000 0.309 212 F C -1.783 174.015 175.800 -0.004 0.000 1.098 212 F CA -2.214 55.818 58.000 0.052 0.000 0.937 212 F CB 1.980 40.957 39.000 -0.039 0.000 1.250 212 F HN 0.273 nan 8.300 nan 0.000 0.447 213 P HA -0.157 nan 4.420 nan 0.000 0.206 213 P C -0.986 176.241 177.300 -0.122 0.000 1.142 213 P CA 1.738 64.625 63.100 -0.355 0.000 0.946 213 P CB 0.076 31.459 31.700 -0.528 0.000 0.777 214 E N -2.601 117.524 120.200 -0.125 0.000 2.429 214 E HA 0.577 4.925 4.350 -0.003 0.000 0.276 214 E C -1.348 175.326 176.600 0.123 0.000 0.953 214 E CA -0.833 55.655 56.400 0.146 0.000 0.787 214 E CB 1.161 30.995 29.700 0.224 0.000 1.307 214 E HN -0.084 nan 8.360 nan 0.000 0.458 215 F N 0.789 120.976 119.950 0.395 0.000 2.529 215 F HA 0.355 4.881 4.527 -0.002 0.000 0.320 215 F C -0.753 174.983 175.800 -0.107 0.000 1.118 215 F CA -1.177 56.945 58.000 0.203 0.000 0.915 215 F CB 1.972 41.047 39.000 0.125 0.000 1.161 215 F HN 0.356 nan 8.300 nan 0.000 0.445 216 L N 5.439 126.380 121.223 -0.470 0.000 2.257 216 L HA 0.600 4.938 4.340 -0.003 0.000 0.290 216 L C -0.948 175.601 176.870 -0.535 0.000 1.044 216 L CA -0.166 54.072 54.840 -1.004 0.000 0.810 216 L CB 0.094 40.793 42.059 -2.267 0.000 1.193 216 L HN 0.457 nan 8.230 nan 0.000 0.425 217 I N 4.603 124.989 120.570 -0.305 0.000 2.436 217 I HA 0.368 4.537 4.170 -0.003 0.000 0.289 217 I C -0.806 175.256 176.117 -0.091 0.000 1.010 217 I CA -0.611 60.593 61.300 -0.159 0.000 1.098 217 I CB 1.756 39.700 38.000 -0.093 0.000 1.266 217 I HN 0.485 nan 8.210 nan 0.000 0.434 218 D N 5.374 125.793 120.400 0.031 0.000 2.278 218 D HA 0.406 5.044 4.640 -0.003 0.000 0.245 218 D C -0.782 175.754 176.300 0.394 0.000 1.052 218 D CA -0.293 53.822 54.000 0.192 0.000 0.834 218 D CB 2.416 43.348 40.800 0.220 0.000 1.194 218 D HN 0.330 nan 8.370 nan 0.000 0.481 219 Q N 0.638 120.602 119.800 0.274 0.000 2.305 219 Q HA 0.560 4.898 4.340 -0.003 0.000 0.271 219 Q C -0.807 175.180 176.000 -0.022 0.000 1.046 219 Q CA -0.816 55.067 55.803 0.134 0.000 0.798 219 Q CB 1.894 30.683 28.738 0.086 0.000 1.286 219 Q HN 0.457 nan 8.270 nan 0.000 0.435 220 G N 2.714 111.297 108.800 -0.362 0.000 2.372 220 G HA2 0.238 4.197 3.960 -0.003 0.000 0.283 220 G HA3 0.238 4.197 3.960 -0.003 0.000 0.283 220 G C -0.029 174.870 174.900 -0.002 0.000 1.177 220 G CA -0.450 44.529 45.100 -0.201 0.000 0.842 220 G HN 0.787 nan 8.290 nan 0.000 0.503 221 K N 1.731 122.182 120.400 0.085 0.000 2.217 221 K HA -0.015 4.304 4.320 -0.003 0.000 0.202 221 K C 2.204 178.839 176.600 0.059 0.000 1.051 221 K CA 1.101 57.436 56.287 0.080 0.000 0.952 221 K CB 0.229 32.781 32.500 0.086 0.000 0.736 221 K HN 0.468 nan 8.250 nan 0.000 0.453 222 A N 1.369 124.220 122.820 0.052 0.000 2.307 222 A HA -0.023 4.295 4.320 -0.003 0.000 0.218 222 A C 0.111 177.701 177.584 0.010 0.000 1.228 222 A CA -0.180 51.871 52.037 0.023 0.000 0.857 222 A CB -0.041 18.969 19.000 0.017 0.000 0.897 222 A HN 0.101 nan 8.150 nan 0.000 0.495 223 D N 1.113 121.530 120.400 0.029 0.000 2.451 223 D HA 0.005 4.644 4.640 -0.003 0.000 0.254 223 D C 1.500 177.762 176.300 -0.063 0.000 1.204 223 D CA 0.885 54.917 54.000 0.053 0.000 0.896 223 D CB 0.830 41.711 40.800 0.135 0.000 1.136 223 D HN 0.351 nan 8.370 nan 0.000 0.499 224 S N 3.168 118.723 115.700 -0.242 0.000 2.474 224 S HA -0.133 4.336 4.470 -0.003 0.000 0.235 224 S C 1.552 175.823 174.600 -0.548 0.000 0.997 224 S CA 0.478 58.421 58.200 -0.429 0.000 0.949 224 S CB -0.344 62.514 63.200 -0.569 0.000 0.766 224 S HN 0.512 nan 8.310 nan 0.000 0.517 225 F N 0.363 120.192 119.950 -0.200 0.000 2.749 225 F HA 0.380 4.905 4.527 -0.003 0.000 0.300 225 F C 1.757 177.414 175.800 -0.239 0.000 1.103 225 F CA -0.510 57.258 58.000 -0.386 0.000 1.342 225 F CB -0.147 38.434 39.000 -0.698 0.000 1.098 225 F HN 0.188 nan 8.300 nan 0.000 0.586 226 L N 0.700 121.948 121.223 0.041 0.000 1.990 226 L HA -0.222 4.116 4.340 -0.003 0.000 0.213 226 L C 2.341 179.271 176.870 0.100 0.000 1.072 226 L CA 2.033 56.927 54.840 0.090 0.000 0.755 226 L CB -0.590 41.551 42.059 0.136 0.000 0.889 226 L HN -0.009 nan 8.230 nan 0.000 0.432 227 E N -0.007 120.262 120.200 0.114 0.000 2.047 227 E HA -0.186 4.163 4.350 -0.003 0.000 0.191 227 E C 2.169 178.834 176.600 0.108 0.000 0.987 227 E CA 1.544 58.055 56.400 0.185 0.000 0.799 227 E CB -0.164 29.605 29.700 0.116 0.000 0.752 227 E HN 0.576 nan 8.360 nan 0.000 0.449 228 K N -0.872 119.525 120.400 -0.005 0.000 2.354 228 K HA 0.152 4.471 4.320 -0.003 0.000 0.194 228 K C 1.710 178.234 176.600 -0.128 0.000 1.038 228 K CA 0.493 56.751 56.287 -0.049 0.000 1.052 228 K CB 0.920 33.378 32.500 -0.070 0.000 0.861 228 K HN 0.076 nan 8.250 nan 0.000 0.535 229 G N 0.160 108.841 108.800 -0.198 0.000 2.768 229 G HA2 0.079 4.038 3.960 -0.003 0.000 0.201 229 G HA3 0.079 4.038 3.960 -0.003 0.000 0.201 229 G C 1.226 176.217 174.900 0.153 0.000 1.089 229 G CA -0.086 44.872 45.100 -0.236 0.000 0.787 229 G HN -0.044 nan 8.290 nan 0.000 0.547 230 L N -1.108 120.142 121.223 0.044 0.000 2.546 230 L HA 0.382 4.720 4.340 -0.003 0.000 0.182 230 L C 0.876 177.608 176.870 -0.229 0.000 1.167 230 L CA -0.295 54.562 54.840 0.028 0.000 0.845 230 L CB -0.116 41.999 42.059 0.092 0.000 1.134 230 L HN -0.011 nan 8.230 nan 0.000 0.500 231 R N 0.157 120.337 120.500 -0.534 0.000 3.146 231 R HA -0.134 4.204 4.340 -0.003 0.000 0.250 231 R C -2.065 173.495 176.300 -1.233 0.000 0.912 231 R CA 0.202 55.451 56.100 -1.420 0.000 0.633 231 R CB -1.525 28.234 30.300 -0.902 0.000 1.180 231 R HN 0.319 nan 8.270 nan 0.000 0.464 232 P HA -0.182 nan 4.420 nan 0.000 0.223 232 P C 1.117 178.348 177.300 -0.115 0.000 1.151 232 P CA 1.320 64.248 63.100 -0.286 0.000 0.787 232 P CB -0.138 31.510 31.700 -0.086 0.000 0.788 233 W N 0.224 121.572 121.300 0.081 0.000 2.392 233 W HA -0.025 4.633 4.660 -0.003 0.000 0.279 233 W C 1.793 178.353 176.519 0.069 0.000 1.225 233 W CA 0.234 57.619 57.345 0.065 0.000 1.233 233 W CB -2.043 27.441 29.460 0.040 0.000 1.122 233 W HN -0.223 nan 8.180 nan 0.000 0.561 234 L N -0.391 120.764 121.223 -0.114 0.000 2.191 234 L HA -0.158 4.180 4.340 -0.003 0.000 0.212 234 L C 2.427 179.336 176.870 0.066 0.000 1.103 234 L CA 1.345 56.193 54.840 0.014 0.000 0.769 234 L CB -0.754 41.252 42.059 -0.089 0.000 0.908 234 L HN 0.057 nan 8.230 nan 0.000 0.438 235 F N 0.499 120.395 119.950 -0.089 0.000 2.335 235 F HA -0.061 4.464 4.527 -0.003 0.000 0.296 235 F C 2.393 178.178 175.800 -0.025 0.000 1.091 235 F CA 0.917 58.868 58.000 -0.082 0.000 1.399 235 F CB 0.038 38.947 39.000 -0.152 0.000 1.067 235 F HN 0.000 nan 8.300 nan 0.000 0.520 236 E N 0.231 120.471 120.200 0.067 0.000 2.118 236 E HA -0.238 4.111 4.350 -0.003 0.000 0.195 236 E C 1.957 178.537 176.600 -0.033 0.000 0.992 236 E CA 1.678 58.095 56.400 0.029 0.000 0.804 236 E CB -0.143 29.637 29.700 0.132 0.000 0.741 236 E HN 0.596 nan 8.360 nan 0.000 0.458 237 E N 0.665 120.867 120.200 0.002 0.000 2.015 237 E HA -0.172 4.177 4.350 -0.003 0.000 0.191 237 E C 2.148 178.700 176.600 -0.081 0.000 0.991 237 E CA 0.932 57.329 56.400 -0.006 0.000 0.802 237 E CB -0.185 29.544 29.700 0.049 0.000 0.759 237 E HN 0.200 nan 8.360 nan 0.000 0.447 238 A N 1.835 124.570 122.820 -0.142 0.000 1.927 238 A HA -0.231 4.088 4.320 -0.003 0.000 0.220 238 A C 2.313 179.756 177.584 -0.234 0.000 1.185 238 A CA 1.959 53.883 52.037 -0.189 0.000 0.639 238 A CB -1.100 17.756 19.000 -0.239 0.000 0.820 238 A HN 0.461 nan 8.150 nan 0.000 0.451 239 I N -3.138 117.216 120.570 -0.360 0.000 3.291 239 I HA 0.089 4.257 4.170 -0.003 0.000 0.279 239 I C 0.251 176.302 176.117 -0.110 0.000 1.294 239 I CA 0.139 61.284 61.300 -0.259 0.000 1.428 239 I CB -0.217 37.584 38.000 -0.332 0.000 1.070 239 I HN -0.026 nan 8.210 nan 0.000 0.478 240 K N 2.560 122.908 120.400 -0.087 0.000 2.436 240 K HA 0.303 4.622 4.320 -0.003 0.000 0.282 240 K C 1.106 177.691 176.600 -0.025 0.000 1.044 240 K CA 0.873 57.138 56.287 -0.038 0.000 1.028 240 K CB 0.459 32.944 32.500 -0.024 0.000 0.919 240 K HN 0.514 nan 8.250 nan 0.000 0.474 241 G N 1.824 110.617 108.800 -0.012 0.000 2.213 241 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.236 241 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.236 241 G C 0.335 175.234 174.900 -0.001 0.000 0.991 241 G CA 0.313 45.411 45.100 -0.005 0.000 0.629 241 G HN 0.707 nan 8.290 nan 0.000 0.517 242 T N -2.463 112.090 114.554 -0.002 0.000 2.923 242 T HA 0.620 4.968 4.350 -0.003 0.000 0.281 242 T C 0.214 174.928 174.700 0.022 0.000 0.995 242 T CA 0.272 62.378 62.100 0.011 0.000 0.985 242 T CB 1.939 70.814 68.868 0.012 0.000 1.114 242 T HN -0.169 nan 8.240 nan 0.000 0.548 243 D N 0.154 120.573 120.400 0.033 0.000 2.336 243 D HA 0.285 4.923 4.640 -0.003 0.000 0.228 243 D C 0.018 176.354 176.300 0.059 0.000 1.120 243 D CA -0.079 53.942 54.000 0.034 0.000 0.839 243 D CB -0.420 40.392 40.800 0.020 0.000 0.932 243 D HN 0.521 nan 8.370 nan 0.000 0.509 244 I N 0.980 121.604 120.570 0.090 0.000 2.379 244 I HA 0.186 4.354 4.170 -0.003 0.000 0.290 244 I C 1.331 177.559 176.117 0.185 0.000 1.063 244 I CA -0.507 60.896 61.300 0.172 0.000 1.351 244 I CB 1.160 39.306 38.000 0.243 0.000 1.410 244 I HN -0.111 nan 8.210 nan 0.000 0.505 245 G N 6.733 115.650 108.800 0.196 0.000 2.442 245 G HA2 0.438 4.397 3.960 -0.003 0.000 0.249 245 G HA3 0.438 4.397 3.960 -0.003 0.000 0.249 245 G C -0.996 174.098 174.900 0.323 0.000 1.263 245 G CA -0.218 45.005 45.100 0.206 0.000 0.846 245 G HN 0.433 nan 8.290 nan 0.000 0.555 246 L N 1.305 122.686 121.223 0.264 0.000 2.476 246 L HA 0.551 4.889 4.340 -0.003 0.000 0.269 246 L C -0.180 176.802 176.870 0.187 0.000 0.965 246 L CA -0.392 54.618 54.840 0.283 0.000 0.845 246 L CB 2.380 44.603 42.059 0.275 0.000 1.259 246 L HN 0.406 nan 8.230 nan 0.000 0.403 247 T N 6.022 120.659 114.554 0.138 0.000 3.042 247 T HA 0.433 4.782 4.350 -0.003 0.000 0.356 247 T C -0.602 174.079 174.700 -0.032 0.000 1.233 247 T CA -0.142 61.987 62.100 0.049 0.000 1.038 247 T CB 0.301 69.191 68.868 0.038 0.000 1.089 247 T HN 0.432 nan 8.240 nan 0.000 0.531 248 L N 4.682 125.911 121.223 0.011 0.000 2.264 248 L HA 0.569 4.907 4.340 -0.003 0.000 0.289 248 L C 0.030 176.865 176.870 -0.059 0.000 1.044 248 L CA -0.067 54.767 54.840 -0.011 0.000 0.807 248 L CB 0.311 42.401 42.059 0.050 0.000 1.192 248 L HN 0.423 nan 8.230 nan 0.000 0.425 252 D N 2.436 123.042 120.400 0.343 0.000 2.443 252 D HA 0.074 4.713 4.640 -0.003 0.000 0.239 252 D C 1.101 177.546 176.300 0.242 0.000 1.136 252 D CA 0.510 54.650 54.000 0.234 0.000 0.879 252 D CB 1.085 41.985 40.800 0.167 0.000 1.195 252 D HN 0.597 nan 8.370 nan 0.000 0.443 253 R N 0.074 120.641 120.500 0.112 0.000 3.769 253 R HA -0.251 4.088 4.340 -0.003 0.000 0.443 253 R C -0.113 176.155 176.300 -0.053 0.000 0.647 253 R CA 1.090 57.184 56.100 -0.010 0.000 1.563 253 R CB -1.471 28.771 30.300 -0.096 0.000 2.174 253 R HN 0.491 nan 8.270 nan 0.000 0.403 254 Y N 2.243 122.615 120.300 0.121 0.000 2.411 254 Y HA 0.031 4.579 4.550 -0.003 0.000 0.333 254 Y C 1.304 177.191 175.900 -0.021 0.000 1.186 254 Y CA 0.487 58.653 58.100 0.110 0.000 1.381 254 Y CB 0.485 39.081 38.460 0.226 0.000 1.273 254 Y HN 0.185 nan 8.280 nan 0.000 0.546 255 D N -0.793 119.709 120.400 0.169 0.000 2.607 255 D HA 0.124 4.762 4.640 -0.003 0.000 0.253 255 D C 0.444 176.836 176.300 0.153 0.000 1.171 255 D CA -0.255 53.822 54.000 0.128 0.000 1.084 255 D CB -0.014 40.880 40.800 0.157 0.000 1.203 255 D HN 0.582 nan 8.370 nan 0.000 0.629 256 H N -1.345 117.854 119.070 0.214 0.000 2.562 256 H HA 0.245 4.799 4.556 -0.002 0.000 0.267 256 H C 0.414 176.007 175.328 0.442 0.000 0.959 256 H CA 0.636 56.918 56.048 0.390 0.000 1.204 256 H CB 0.047 30.132 29.762 0.538 0.000 1.430 256 H HN 0.355 nan 8.280 nan 0.000 0.545 257 S N -1.348 114.573 115.700 0.368 0.000 2.626 257 S HA -0.063 4.405 4.470 -0.003 0.000 0.257 257 S C 0.932 175.516 174.600 -0.026 0.000 1.288 257 S CA -0.516 57.825 58.200 0.236 0.000 0.980 257 S CB 0.129 63.558 63.200 0.381 0.000 0.975 257 S HN 0.305 nan 8.310 nan 0.000 0.577 258 Y N -0.198 120.011 120.300 -0.153 0.000 2.574 258 Y HA -0.017 4.532 4.550 -0.002 0.000 0.294 258 Y C 1.780 177.504 175.900 -0.292 0.000 1.142 258 Y CA 1.078 58.979 58.100 -0.332 0.000 1.314 258 Y CB -0.752 37.466 38.460 -0.402 0.000 0.991 258 Y HN 0.692 nan 8.280 nan 0.000 0.555 259 Y N -2.179 118.179 120.300 0.098 0.000 2.242 259 Y HA -0.271 4.277 4.550 -0.003 0.000 0.291 259 Y C 2.299 178.298 175.900 0.165 0.000 1.137 259 Y CA 1.505 59.667 58.100 0.103 0.000 1.181 259 Y CB -0.606 37.925 38.460 0.120 0.000 0.989 259 Y HN 0.221 nan 8.280 nan 0.000 0.527 260 F N 0.139 120.227 119.950 0.230 0.000 2.149 260 F HA -0.121 4.404 4.527 -0.002 0.000 0.294 260 F C 1.929 177.730 175.800 0.003 0.000 1.095 260 F CA 1.286 59.433 58.000 0.246 0.000 1.276 260 F CB -0.460 38.737 39.000 0.328 0.000 1.023 260 F HN -0.116 nan 8.300 nan 0.000 0.480 261 I N 1.003 121.163 120.570 -0.684 0.000 2.127 261 I HA -0.356 3.812 4.170 -0.003 0.000 0.241 261 I C 2.765 178.427 176.117 -0.759 0.000 1.075 261 I CA 1.745 62.337 61.300 -1.180 0.000 1.334 261 I CB -0.829 36.289 38.000 -1.469 0.000 1.040 261 I HN 0.358 nan 8.210 nan 0.000 0.405 262 S N -0.196 115.242 115.700 -0.437 0.000 2.383 262 S HA -0.208 4.260 4.470 -0.003 0.000 0.229 262 S C 1.995 176.449 174.600 -0.243 0.000 1.030 262 S CA 1.876 59.915 58.200 -0.267 0.000 1.002 262 S CB -1.157 61.941 63.200 -0.170 0.000 0.829 262 S HN 0.402 nan 8.310 nan 0.000 0.467 263 T N 1.653 116.030 114.554 -0.294 0.000 2.684 263 T HA 0.087 4.436 4.350 -0.003 0.000 0.267 263 T C 0.492 174.818 174.700 -0.624 0.000 1.036 263 T CA 1.189 63.004 62.100 -0.474 0.000 1.148 263 T CB -0.406 68.075 68.868 -0.645 0.000 0.863 263 T HN 0.431 nan 8.240 nan 0.000 0.436 267 D N 0.460 121.004 120.400 0.241 0.000 2.123 267 D HA -0.126 4.513 4.640 -0.003 0.000 0.196 267 D C 1.750 178.180 176.300 0.216 0.000 0.992 267 D CA 1.185 55.329 54.000 0.241 0.000 0.833 267 D CB -0.208 40.768 40.800 0.292 0.000 0.954 267 D HN 0.500 nan 8.370 nan 0.000 0.455 268 H N -0.208 118.932 119.070 0.116 0.000 2.363 268 H HA 0.039 4.593 4.556 -0.003 0.000 0.301 268 H C 2.350 177.666 175.328 -0.019 0.000 1.074 268 H CA 0.504 56.549 56.048 -0.005 0.000 1.354 268 H CB 0.119 29.979 29.762 0.163 0.000 1.397 268 H HN 0.129 nan 8.280 nan 0.000 0.516 269 L N 0.762 122.124 121.223 0.232 0.000 2.083 269 L HA -0.190 4.149 4.340 -0.003 0.000 0.209 269 L C 2.462 179.397 176.870 0.109 0.000 1.083 269 L CA 1.273 56.202 54.840 0.149 0.000 0.752 269 L CB -0.236 41.920 42.059 0.162 0.000 0.899 269 L HN 0.171 nan 8.230 nan 0.000 0.433 270 K N -0.864 119.602 120.400 0.109 0.000 2.057 270 K HA -0.208 4.110 4.320 -0.003 0.000 0.206 270 K C 2.006 178.641 176.600 0.058 0.000 1.050 270 K CA 1.327 57.661 56.287 0.079 0.000 0.935 270 K CB -0.312 32.240 32.500 0.086 0.000 0.715 270 K HN 0.406 nan 8.250 nan 0.000 0.439 271 W N 2.292 123.486 121.300 -0.176 0.000 2.317 271 W HA -0.268 4.391 4.660 -0.002 0.000 0.318 271 W C 1.671 178.027 176.519 -0.272 0.000 1.227 271 W CA 1.736 58.910 57.345 -0.284 0.000 1.269 271 W CB -0.370 28.798 29.460 -0.487 0.000 1.155 271 W HN 0.262 nan 8.180 nan 0.000 0.484 272 H N 0.043 119.201 119.070 0.147 0.000 2.326 272 H HA -0.067 4.488 4.556 -0.003 0.000 0.301 272 H C 2.443 177.754 175.328 -0.028 0.000 1.081 272 H CA 1.895 57.963 56.048 0.034 0.000 1.334 272 H CB -1.180 28.551 29.762 -0.053 0.000 1.385 272 H HN 0.188 nan 8.280 nan 0.000 0.504 273 A N 1.137 124.010 122.820 0.090 0.000 1.948 273 A HA -0.221 4.098 4.320 -0.003 0.000 0.220 273 A C 2.343 179.922 177.584 -0.008 0.000 1.177 273 A CA 1.906 53.968 52.037 0.041 0.000 0.636 273 A CB -0.457 18.567 19.000 0.040 0.000 0.815 273 A HN 0.510 nan 8.150 nan 0.000 0.449 274 E N -0.679 119.487 120.200 -0.057 0.000 2.152 274 E HA -0.108 4.241 4.350 -0.003 0.000 0.192 274 E C 1.938 178.459 176.600 -0.133 0.000 0.983 274 E CA 0.679 57.017 56.400 -0.104 0.000 0.818 274 E CB 0.028 29.635 29.700 -0.156 0.000 0.758 274 E HN 0.609 nan 8.360 nan 0.000 0.467 275 R N -0.488 119.920 120.500 -0.152 0.000 2.312 275 R HA 0.170 4.508 4.340 -0.003 0.000 0.205 275 R C 2.021 178.291 176.300 -0.051 0.000 0.904 275 R CA -0.046 55.966 56.100 -0.146 0.000 1.052 275 R CB 0.342 30.506 30.300 -0.228 0.000 1.014 275 R HN 0.157 nan 8.270 nan 0.000 0.503 276 L N -0.280 120.938 121.223 -0.009 0.000 2.249 276 L HA 0.199 4.537 4.340 -0.003 0.000 0.207 276 L C 1.137 178.005 176.870 -0.003 0.000 1.090 276 L CA 0.423 55.273 54.840 0.018 0.000 0.802 276 L CB -0.367 41.719 42.059 0.045 0.000 0.947 276 L HN 0.296 nan 8.230 nan 0.000 0.453 277 G N 0.000 108.790 108.800 -0.017 0.000 5.446 277 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 277 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 277 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 277 G HN 0.000 nan 8.290 nan 0.000 0.925