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 2ot7_1_A DATA FIRST_RESID 7 DATA SEQUENCE TLNPSARIMT FYPTMEEFRN FSRYIAYIES QGAHRAGLAK VVPPKEWKPR DATA SEQUENCE ASYDDIDDLV IPAPIQQLVT GQSGLFTQYN IQKKAMTVRE FRKIANSDKY DATA SEQUENCE CTPRYSEFEE LERKYWKNLT FNPPIYGADV NGTLYEKHVD EWNIGRLRTI DATA SEQUENCE LDLVEKESGI TIEGVNTPYL YFGMWKTSFA WHTEDMDLYS INYLHFGEPK DATA SEQUENCE SWYSVPPEHG KRLERLAKGF FPGSAQSCEA FLRHKMTLIS PLMLKKYGIP DATA SEQUENCE FDKVTQEAGE FMITFPYGYH AGFNHGFNCA ESTNFATRRW IEYGKQAVLC DATA SEQUENCE SCRKDMVKIS MDVFVRKFQP ERYKLWKAGK DNTVIDHTLP TPEAAEFLK 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.697 174.700 -0.004 0.000 1.109 7 T CA 0.000 62.102 62.100 0.004 0.000 1.349 7 T CB 0.000 68.871 68.868 0.005 0.000 0.612 8 L N 1.293 122.511 121.223 -0.008 0.000 2.312 8 L HA 0.537 4.881 4.340 0.006 0.000 0.281 8 L C 0.960 177.799 176.870 -0.051 0.000 1.070 8 L CA -0.970 53.858 54.840 -0.020 0.000 0.805 8 L CB 1.219 43.273 42.059 -0.008 0.000 1.174 8 L HN 0.462 nan 8.230 nan 0.000 0.434 9 N N 2.508 121.179 118.700 -0.049 0.000 2.669 9 N HA -0.145 4.599 4.740 0.006 0.000 0.266 9 N C -1.577 173.897 175.510 -0.060 0.000 1.024 9 N CA 0.327 53.340 53.050 -0.063 0.000 0.766 9 N CB -0.144 38.285 38.487 -0.096 0.000 0.898 9 N HN 0.460 nan 8.380 nan 0.000 0.548 10 P HA -0.130 nan 4.420 nan 0.000 0.222 10 P C 1.107 178.402 177.300 -0.009 0.000 1.147 10 P CA 1.460 64.548 63.100 -0.019 0.000 0.790 10 P CB -0.199 31.496 31.700 -0.009 0.000 0.780 11 S N 0.075 115.766 115.700 -0.015 0.000 2.453 11 S HA 0.171 4.644 4.470 0.006 0.000 0.231 11 S C 1.504 176.102 174.600 -0.004 0.000 1.005 11 S CA 0.631 58.826 58.200 -0.008 0.000 0.949 11 S CB -1.166 62.024 63.200 -0.017 0.000 0.774 11 S HN 0.288 nan 8.310 nan 0.000 0.510 12 A N 0.592 123.398 122.820 -0.025 0.000 2.872 12 A HA -0.164 4.160 4.320 0.006 0.000 0.273 12 A C 0.460 178.035 177.584 -0.016 0.000 1.442 12 A CA 0.629 52.647 52.037 -0.032 0.000 0.801 12 A CB -1.892 17.116 19.000 0.014 0.000 1.031 12 A HN 0.456 nan 8.150 nan 0.000 0.582 13 R N -0.554 119.931 120.500 -0.025 0.000 2.531 13 R HA 0.514 4.858 4.340 0.006 0.000 0.273 13 R C 0.568 176.860 176.300 -0.013 0.000 1.070 13 R CA -0.602 55.489 56.100 -0.015 0.000 1.112 13 R CB 0.265 30.550 30.300 -0.025 0.000 1.049 13 R HN 0.555 nan 8.270 nan 0.000 0.508 14 I N 3.305 123.880 120.570 0.008 0.000 2.598 14 I HA 0.005 4.178 4.170 0.006 0.000 0.284 14 I C 0.844 176.944 176.117 -0.027 0.000 1.140 14 I CA 0.656 61.964 61.300 0.014 0.000 1.420 14 I CB 0.274 38.291 38.000 0.028 0.000 1.387 14 I HN 0.209 nan 8.210 nan 0.000 0.553 15 M N 5.287 124.868 119.600 -0.031 0.000 2.478 15 M HA 0.405 4.889 4.480 0.006 0.000 0.327 15 M C -0.314 175.857 176.300 -0.214 0.000 1.187 15 M CA -0.370 54.827 55.300 -0.172 0.000 1.022 15 M CB 1.852 34.319 32.600 -0.222 0.000 1.629 15 M HN 0.461 nan 8.290 nan 0.000 0.461 16 T N 2.032 116.362 114.554 -0.373 0.000 2.841 16 T HA 0.688 5.042 4.350 0.006 0.000 0.283 16 T C -1.147 173.284 174.700 -0.449 0.000 1.000 16 T CA -0.417 61.525 62.100 -0.263 0.000 0.977 16 T CB 0.812 69.617 68.868 -0.105 0.000 0.979 16 T HN 0.292 nan 8.240 nan 0.000 0.446 17 F N 1.513 121.468 119.950 0.009 0.000 2.532 17 F HA 0.521 5.051 4.527 0.006 0.000 0.321 17 F C -0.581 175.165 175.800 -0.090 0.000 1.089 17 F CA -1.028 57.053 58.000 0.134 0.000 0.926 17 F CB 1.585 40.776 39.000 0.319 0.000 1.168 17 F HN 0.527 nan 8.300 nan 0.000 0.459 18 Y N 2.756 123.198 120.300 0.236 0.000 2.747 18 Y HA 0.321 4.874 4.550 0.006 0.000 0.362 18 Y C -2.242 173.677 175.900 0.032 0.000 1.026 18 Y CA -2.435 55.703 58.100 0.063 0.000 1.135 18 Y CB 0.002 38.474 38.460 0.021 0.000 1.175 18 Y HN 0.268 nan 8.280 nan 0.000 0.643 19 P HA 0.117 nan 4.420 nan 0.000 0.275 19 P C 0.170 177.395 177.300 -0.126 0.000 1.228 19 P CA -0.174 62.883 63.100 -0.072 0.000 0.786 19 P CB 1.362 32.785 31.700 -0.461 0.000 0.927 20 T N -0.585 113.939 114.554 -0.050 0.000 2.748 20 T HA 0.075 4.428 4.350 0.006 0.000 0.304 20 T C 1.306 175.966 174.700 -0.067 0.000 1.041 20 T CA -0.546 61.524 62.100 -0.050 0.000 1.033 20 T CB 0.238 69.104 68.868 -0.003 0.000 0.995 20 T HN 0.295 nan 8.240 nan 0.000 0.536 21 M N 1.381 120.956 119.600 -0.041 0.000 2.202 21 M HA 0.003 4.487 4.480 0.006 0.000 0.262 21 M C 2.417 178.760 176.300 0.072 0.000 1.063 21 M CA 2.289 57.598 55.300 0.015 0.000 1.097 21 M CB -1.431 31.195 32.600 0.045 0.000 1.382 21 M HN 0.944 nan 8.290 nan 0.000 0.413 22 E N 0.076 120.305 120.200 0.048 0.000 2.047 22 E HA -0.206 4.147 4.350 0.006 0.000 0.191 22 E C 1.850 178.489 176.600 0.065 0.000 0.987 22 E CA 1.750 58.184 56.400 0.056 0.000 0.799 22 E CB -1.136 28.589 29.700 0.043 0.000 0.752 22 E HN 0.817 nan 8.360 nan 0.000 0.449 23 E N -1.097 119.136 120.200 0.055 0.000 2.110 23 E HA -0.074 4.279 4.350 0.006 0.000 0.193 23 E C 1.926 178.567 176.600 0.068 0.000 0.988 23 E CA 1.110 57.559 56.400 0.081 0.000 0.804 23 E CB -0.240 29.501 29.700 0.068 0.000 0.745 23 E HN 0.537 nan 8.360 nan 0.000 0.458 24 F N 1.853 121.668 119.950 -0.225 0.000 2.146 24 F HA -0.110 4.420 4.527 0.006 0.000 0.298 24 F C 2.147 177.936 175.800 -0.018 0.000 1.096 24 F CA 1.286 59.085 58.000 -0.335 0.000 1.275 24 F CB -0.013 38.671 39.000 -0.527 0.000 1.008 24 F HN -0.176 nan 8.300 nan 0.000 0.480 25 R N -0.191 120.322 120.500 0.021 0.000 2.112 25 R HA -0.232 4.111 4.340 0.006 0.000 0.242 25 R C 0.705 176.986 176.300 -0.031 0.000 1.137 25 R CA 1.450 57.547 56.100 -0.004 0.000 0.944 25 R CB -1.000 29.328 30.300 0.048 0.000 0.857 25 R HN 0.163 nan 8.270 nan 0.000 0.435 26 N N 0.758 119.457 118.700 -0.002 0.000 2.415 26 N HA -0.052 4.691 4.740 0.006 0.000 0.246 26 N C 0.316 175.774 175.510 -0.085 0.000 1.078 26 N CA 0.020 53.053 53.050 -0.029 0.000 0.942 26 N CB 0.568 39.057 38.487 0.004 0.000 1.140 26 N HN -0.003 nan 8.380 nan 0.000 0.501 27 F N 3.610 123.312 119.950 -0.413 0.000 2.075 27 F HA -0.155 4.375 4.527 0.006 0.000 0.297 27 F C 2.126 177.574 175.800 -0.587 0.000 1.113 27 F CA 1.462 58.980 58.000 -0.803 0.000 1.218 27 F CB -0.285 38.026 39.000 -1.149 0.000 0.984 27 F HN 0.429 nan 8.300 nan 0.000 0.472 28 S N 0.318 115.754 115.700 -0.439 0.000 2.370 28 S HA -0.243 4.231 4.470 0.006 0.000 0.226 28 S C 2.156 176.570 174.600 -0.310 0.000 1.033 28 S CA 1.471 59.416 58.200 -0.425 0.000 1.011 28 S CB -0.460 62.632 63.200 -0.181 0.000 0.852 28 S HN 0.391 nan 8.310 nan 0.000 0.457 29 R N -0.793 119.619 120.500 -0.147 0.000 2.115 29 R HA -0.094 4.249 4.340 0.006 0.000 0.230 29 R C 2.080 178.408 176.300 0.047 0.000 1.111 29 R CA 1.182 57.303 56.100 0.034 0.000 0.976 29 R CB -0.299 30.066 30.300 0.107 0.000 0.870 29 R HN 0.472 nan 8.270 nan 0.000 0.445 30 Y N 0.455 120.638 120.300 -0.195 0.000 2.314 30 Y HA -0.117 4.436 4.550 0.006 0.000 0.293 30 Y C 1.861 177.577 175.900 -0.306 0.000 1.129 30 Y CA 0.955 58.942 58.100 -0.188 0.000 1.201 30 Y CB 0.172 38.602 38.460 -0.050 0.000 0.999 30 Y HN 0.025 nan 8.280 nan 0.000 0.541 31 I N -0.174 120.107 120.570 -0.481 0.000 2.252 31 I HA -0.249 3.925 4.170 0.006 0.000 0.245 31 I C 2.584 178.527 176.117 -0.291 0.000 1.102 31 I CA 1.426 62.446 61.300 -0.468 0.000 1.385 31 I CB -1.899 35.703 38.000 -0.664 0.000 1.064 31 I HN 0.261 nan 8.210 nan 0.000 0.414 32 A N 0.099 122.789 122.820 -0.216 0.000 1.933 32 A HA -0.278 4.045 4.320 0.006 0.000 0.218 32 A C 2.375 179.845 177.584 -0.191 0.000 1.175 32 A CA 1.473 53.456 52.037 -0.090 0.000 0.628 32 A CB -1.093 17.953 19.000 0.078 0.000 0.814 32 A HN 0.470 nan 8.150 nan 0.000 0.444 33 Y N 1.547 121.483 120.300 -0.607 0.000 2.145 33 Y HA -0.236 4.317 4.550 0.006 0.000 0.286 33 Y C 2.101 177.531 175.900 -0.783 0.000 1.145 33 Y CA 1.983 59.404 58.100 -1.131 0.000 1.148 33 Y CB -0.379 37.100 38.460 -1.635 0.000 0.981 33 Y HN 0.435 nan 8.280 nan 0.000 0.507 34 I N -1.605 118.364 120.570 -1.001 0.000 2.286 34 I HA -0.187 3.986 4.170 0.006 0.000 0.248 34 I C 1.825 177.677 176.117 -0.443 0.000 1.115 34 I CA 1.885 62.582 61.300 -1.004 0.000 1.392 34 I CB -0.660 36.716 38.000 -1.040 0.000 1.065 34 I HN 0.239 nan 8.210 nan 0.000 0.418 35 E N 1.885 121.924 120.200 -0.269 0.000 2.110 35 E HA -0.183 4.171 4.350 0.006 0.000 0.193 35 E C 2.420 178.942 176.600 -0.130 0.000 0.988 35 E CA 1.717 58.032 56.400 -0.141 0.000 0.804 35 E CB -0.149 29.390 29.700 -0.268 0.000 0.745 35 E HN 0.762 nan 8.360 nan 0.000 0.458 36 S N 0.769 116.324 115.700 -0.240 0.000 2.442 36 S HA -0.132 4.342 4.470 0.006 0.000 0.236 36 S C 1.709 176.199 174.600 -0.183 0.000 1.007 36 S CA 0.758 58.857 58.200 -0.169 0.000 0.965 36 S CB 0.044 63.166 63.200 -0.130 0.000 0.773 36 S HN 0.106 nan 8.310 nan 0.000 0.504 37 Q N 0.457 120.084 119.800 -0.289 0.000 2.360 37 Q HA 0.295 4.639 4.340 0.006 0.000 0.202 37 Q C 1.428 177.406 176.000 -0.037 0.000 0.915 37 Q CA 0.623 56.330 55.803 -0.161 0.000 0.943 37 Q CB 0.125 28.767 28.738 -0.160 0.000 1.064 37 Q HN 0.800 nan 8.270 nan 0.000 0.511 38 G N 0.451 109.251 108.800 0.000 0.000 2.159 38 G HA2 -0.364 3.600 3.960 0.006 0.000 0.256 38 G HA3 -0.364 3.600 3.960 0.006 0.000 0.256 38 G C 1.050 175.815 174.900 -0.224 0.000 0.977 38 G CA 0.643 45.688 45.100 -0.091 0.000 0.652 38 G HN 0.474 nan 8.290 nan 0.000 0.531 39 A N 0.884 123.678 122.820 -0.042 0.000 1.908 39 A HA -0.073 4.250 4.320 0.006 0.000 0.218 39 A C 2.088 179.352 177.584 -0.534 0.000 1.181 39 A CA 2.309 54.307 52.037 -0.064 0.000 0.627 39 A CB -0.820 18.317 19.000 0.229 0.000 0.818 39 A HN 1.287 nan 8.150 nan 0.000 0.445 40 H N -0.479 118.004 119.070 -0.979 0.000 2.457 40 H HA -0.072 4.488 4.556 0.006 0.000 0.297 40 H C 1.776 176.706 175.328 -0.663 0.000 1.092 40 H CA 1.411 56.513 56.048 -1.576 0.000 1.309 40 H CB -0.588 28.627 29.762 -0.912 0.000 1.382 40 H HN 0.531 nan 8.280 nan 0.000 0.535 41 R N 0.681 120.662 120.500 -0.864 0.000 2.193 41 R HA 0.033 4.376 4.340 0.006 0.000 0.229 41 R C 2.459 178.632 176.300 -0.212 0.000 1.110 41 R CA 0.998 56.820 56.100 -0.463 0.000 0.988 41 R CB -0.109 29.939 30.300 -0.421 0.000 0.871 41 R HN 0.444 nan 8.270 nan 0.000 0.458 42 A N -0.182 122.525 122.820 -0.189 0.000 2.067 42 A HA 0.139 4.463 4.320 0.006 0.000 0.217 42 A C 1.742 179.365 177.584 0.065 0.000 1.156 42 A CA 1.207 53.228 52.037 -0.027 0.000 0.683 42 A CB -0.103 18.896 19.000 -0.000 0.000 0.808 42 A HN 0.447 nan 8.150 nan 0.000 0.455 43 G N -2.543 106.284 108.800 0.046 0.000 2.241 43 G HA2 -0.113 3.850 3.960 0.006 0.000 0.244 43 G HA3 -0.113 3.850 3.960 0.006 0.000 0.244 43 G C -0.046 175.083 174.900 0.382 0.000 0.998 43 G CA 0.501 45.722 45.100 0.200 0.000 0.621 43 G HN 1.421 nan 8.290 nan 0.000 0.519 44 L N -0.086 121.344 121.223 0.345 0.000 2.513 44 L HA 0.890 5.234 4.340 0.006 0.000 0.261 44 L C -0.628 176.403 176.870 0.269 0.000 0.945 44 L CA -0.105 54.876 54.840 0.234 0.000 0.848 44 L CB 1.741 43.842 42.059 0.070 0.000 1.334 44 L HN 1.412 nan 8.230 nan 0.000 0.407 45 A N 3.852 126.829 122.820 0.262 0.000 2.539 45 A HA 0.777 5.100 4.320 0.006 0.000 0.296 45 A C -1.567 176.086 177.584 0.116 0.000 1.073 45 A CA -0.728 51.478 52.037 0.281 0.000 0.700 45 A CB 1.747 21.093 19.000 0.578 0.000 1.296 45 A HN 0.671 nan 8.150 nan 0.000 0.405 46 K N 1.148 121.616 120.400 0.114 0.000 2.182 46 K HA 0.682 5.006 4.320 0.006 0.000 0.262 46 K C -1.621 175.084 176.600 0.176 0.000 0.957 46 K CA -0.413 55.901 56.287 0.046 0.000 0.842 46 K CB 1.592 34.049 32.500 -0.071 0.000 1.099 46 K HN 0.459 nan 8.250 nan 0.000 0.438 47 V N 4.280 124.294 119.914 0.166 0.000 2.483 47 V HA 0.259 4.383 4.120 0.006 0.000 0.297 47 V C -0.565 175.496 176.094 -0.055 0.000 1.027 47 V CA -1.043 61.330 62.300 0.122 0.000 0.855 47 V CB 1.625 33.552 31.823 0.173 0.000 0.995 47 V HN 0.512 nan 8.190 nan 0.000 0.424 48 V N 7.914 127.643 119.914 -0.308 0.000 2.368 48 V HA 0.322 4.445 4.120 0.006 0.000 0.266 48 V C -1.799 174.071 176.094 -0.372 0.000 1.045 48 V CA -1.535 60.554 62.300 -0.352 0.000 0.899 48 V CB 1.323 32.764 31.823 -0.636 0.000 1.006 48 V HN 0.719 nan 8.190 nan 0.000 0.470 49 P HA 0.262 nan 4.420 nan 0.000 0.274 49 P C -2.606 174.406 177.300 -0.480 0.000 1.231 49 P CA -1.638 60.986 63.100 -0.793 0.000 0.790 49 P CB 0.084 31.426 31.700 -0.596 0.000 0.951 50 P HA 0.027 nan 4.420 nan 0.000 0.269 50 P C 0.995 178.255 177.300 -0.067 0.000 1.209 50 P CA -0.011 62.938 63.100 -0.251 0.000 0.776 50 P CB 0.632 32.176 31.700 -0.260 0.000 0.876 51 K N 2.169 122.562 120.400 -0.011 0.000 2.074 51 K HA -0.179 4.145 4.320 0.006 0.000 0.209 51 K C 1.751 178.381 176.600 0.049 0.000 1.048 51 K CA 1.722 58.026 56.287 0.028 0.000 0.926 51 K CB -0.382 32.132 32.500 0.023 0.000 0.713 51 K HN 0.638 nan 8.250 nan 0.000 0.444 52 E N -0.364 119.866 120.200 0.050 0.000 2.338 52 E HA -0.174 4.180 4.350 0.006 0.000 0.197 52 E C 0.560 177.225 176.600 0.108 0.000 1.007 52 E CA 0.240 56.678 56.400 0.064 0.000 0.849 52 E CB -0.434 29.302 29.700 0.060 0.000 0.774 52 E HN 0.212 nan 8.360 nan 0.000 0.506 53 W N 1.968 123.229 121.300 -0.065 0.000 2.238 53 W HA 0.399 5.062 4.660 0.006 0.000 0.321 53 W C -0.047 176.462 176.519 -0.017 0.000 1.293 53 W CA 0.813 58.133 57.345 -0.042 0.000 1.204 53 W CB 0.623 30.011 29.460 -0.119 0.000 1.167 53 W HN -0.020 nan 8.180 nan 0.000 0.553 54 K N 6.516 126.396 120.400 -0.866 0.000 2.565 54 K HA 0.345 4.668 4.320 0.006 0.000 0.251 54 K C -2.574 173.321 176.600 -1.175 0.000 0.956 54 K CA -0.878 54.916 56.287 -0.821 0.000 0.809 54 K CB 1.204 33.500 32.500 -0.340 0.000 1.267 54 K HN 0.416 nan 8.250 nan 0.000 0.438 55 P HA 0.117 nan 4.420 nan 0.000 0.239 55 P C -0.218 176.774 177.300 -0.513 0.000 1.188 55 P CA 0.345 62.868 63.100 -0.961 0.000 0.794 55 P CB 0.605 31.565 31.700 -1.235 0.000 0.937 56 R N -0.980 119.272 120.500 -0.413 0.000 2.535 56 R HA 0.541 4.885 4.340 0.006 0.000 0.274 56 R C 0.557 176.644 176.300 -0.355 0.000 1.090 56 R CA -0.227 55.644 56.100 -0.382 0.000 0.930 56 R CB 1.535 31.486 30.300 -0.582 0.000 1.223 56 R HN -0.210 nan 8.270 nan 0.000 0.441 57 A N 1.847 124.519 122.820 -0.247 0.000 1.930 57 A HA -0.012 4.311 4.320 0.006 0.000 0.217 57 A C 0.424 177.883 177.584 -0.209 0.000 1.175 57 A CA 1.715 53.646 52.037 -0.177 0.000 0.627 57 A CB -0.073 18.863 19.000 -0.106 0.000 0.815 57 A HN 0.700 nan 8.150 nan 0.000 0.443 58 S N -3.397 112.120 115.700 -0.305 0.000 2.537 58 S HA 0.551 5.024 4.470 0.006 0.000 0.271 58 S C -0.721 173.637 174.600 -0.404 0.000 1.148 58 S CA -0.581 57.450 58.200 -0.281 0.000 0.868 58 S CB 0.263 63.392 63.200 -0.118 0.000 1.115 58 S HN 0.219 nan 8.310 nan 0.000 0.461 59 Y N 0.888 121.153 120.300 -0.058 0.000 2.683 59 Y HA 0.296 4.849 4.550 0.006 0.000 0.297 59 Y C 0.806 176.650 175.900 -0.093 0.000 1.147 59 Y CA -0.578 57.474 58.100 -0.081 0.000 1.274 59 Y CB 0.075 38.413 38.460 -0.203 0.000 1.143 59 Y HN 0.617 nan 8.280 nan 0.000 0.527 60 D N 0.086 120.498 120.400 0.020 0.000 2.347 60 D HA -0.103 4.540 4.640 0.006 0.000 0.215 60 D C 1.027 177.337 176.300 0.016 0.000 0.976 60 D CA 1.044 55.049 54.000 0.008 0.000 0.884 60 D CB 0.006 40.801 40.800 -0.009 0.000 0.915 60 D HN 0.576 nan 8.370 nan 0.000 0.526 61 D N -0.169 120.245 120.400 0.024 0.000 2.398 61 D HA -0.007 4.637 4.640 0.006 0.000 0.210 61 D C 1.717 178.044 176.300 0.046 0.000 1.094 61 D CA -0.109 53.905 54.000 0.023 0.000 0.839 61 D CB -0.688 40.116 40.800 0.008 0.000 0.963 61 D HN 0.373 nan 8.370 nan 0.000 0.506 62 I N -2.492 118.128 120.570 0.083 0.000 3.883 62 I HA 0.212 4.386 4.170 0.006 0.000 0.326 62 I C 0.148 176.306 176.117 0.070 0.000 1.283 62 I CA -0.090 61.276 61.300 0.110 0.000 1.161 62 I CB 0.102 38.235 38.000 0.222 0.000 1.012 62 I HN -0.378 nan 8.210 nan 0.000 0.421 63 D N 2.373 122.802 120.400 0.048 0.000 2.309 63 D HA -0.119 4.525 4.640 0.006 0.000 0.212 63 D C 1.743 178.039 176.300 -0.007 0.000 0.968 63 D CA 1.510 55.522 54.000 0.018 0.000 0.882 63 D CB -0.361 40.446 40.800 0.012 0.000 0.918 63 D HN 0.744 nan 8.370 nan 0.000 0.503 64 D N -0.031 120.369 120.400 -0.000 0.000 2.349 64 D HA 0.125 4.769 4.640 0.006 0.000 0.214 64 D C 0.862 177.154 176.300 -0.014 0.000 1.063 64 D CA -0.359 53.636 54.000 -0.007 0.000 0.847 64 D CB -0.186 40.614 40.800 0.001 0.000 0.933 64 D HN 0.003 nan 8.370 nan 0.000 0.513 65 L N 1.281 122.494 121.223 -0.016 0.000 2.490 65 L HA 0.298 4.642 4.340 0.006 0.000 0.274 65 L C 0.149 176.979 176.870 -0.067 0.000 1.201 65 L CA -0.095 54.733 54.840 -0.020 0.000 0.869 65 L CB 1.429 43.495 42.059 0.011 0.000 1.123 65 L HN 0.122 nan 8.230 nan 0.000 0.484 66 V N 6.474 126.362 119.914 -0.043 0.000 2.509 66 V HA 0.298 4.421 4.120 0.006 0.000 0.284 66 V C 0.341 176.394 176.094 -0.068 0.000 1.047 66 V CA -0.430 61.838 62.300 -0.053 0.000 0.952 66 V CB 1.312 33.118 31.823 -0.029 0.000 0.988 66 V HN 0.522 nan 8.190 nan 0.000 0.469 67 I N 6.606 127.121 120.570 -0.092 0.000 2.347 67 I HA 0.262 4.436 4.170 0.006 0.000 0.283 67 I C -1.731 174.346 176.117 -0.067 0.000 1.058 67 I CA -1.673 59.569 61.300 -0.096 0.000 1.202 67 I CB 1.452 39.365 38.000 -0.145 0.000 1.386 67 I HN 0.476 nan 8.210 nan 0.000 0.475 68 P HA -0.047 nan 4.420 nan 0.000 0.221 68 P C 0.389 177.663 177.300 -0.043 0.000 1.150 68 P CA 0.678 63.750 63.100 -0.047 0.000 0.800 68 P CB 0.466 32.137 31.700 -0.048 0.000 0.787 69 A N -0.971 121.812 122.820 -0.062 0.000 3.266 69 A HA 0.481 4.805 4.320 0.006 0.000 0.310 69 A C -2.811 174.744 177.584 -0.047 0.000 1.066 69 A CA -1.183 50.825 52.037 -0.048 0.000 0.839 69 A CB 0.070 19.036 19.000 -0.057 0.000 1.192 69 A HN -0.055 nan 8.150 nan 0.000 0.496 70 P HA 0.437 nan 4.420 nan 0.000 0.271 70 P C -0.297 177.032 177.300 0.047 0.000 1.218 70 P CA 0.015 63.129 63.100 0.023 0.000 0.780 70 P CB 0.670 32.423 31.700 0.089 0.000 0.901 71 I N -1.375 119.242 120.570 0.079 0.000 2.433 71 I HA 0.511 4.684 4.170 0.006 0.000 0.292 71 I C -0.175 176.014 176.117 0.121 0.000 1.001 71 I CA -1.224 60.130 61.300 0.089 0.000 1.119 71 I CB 1.782 39.832 38.000 0.083 0.000 1.289 71 I HN 0.218 nan 8.210 nan 0.000 0.438 72 Q N 4.902 124.757 119.800 0.092 0.000 2.261 72 Q HA 0.300 4.643 4.340 0.006 0.000 0.252 72 Q C -0.956 175.099 176.000 0.091 0.000 0.915 72 Q CA -0.419 55.434 55.803 0.083 0.000 0.915 72 Q CB 1.206 29.983 28.738 0.066 0.000 1.204 72 Q HN 0.693 nan 8.270 nan 0.000 0.421 73 Q N 4.276 124.122 119.800 0.077 0.000 2.506 73 Q HA 0.308 4.651 4.340 0.006 0.000 0.242 73 Q C -1.075 174.955 176.000 0.051 0.000 1.060 73 Q CA -0.292 55.551 55.803 0.068 0.000 0.826 73 Q CB 0.938 29.699 28.738 0.039 0.000 1.169 73 Q HN 0.592 nan 8.270 nan 0.000 0.521 74 L N 2.956 124.238 121.223 0.099 0.000 2.281 74 L HA 0.343 4.687 4.340 0.006 0.000 0.285 74 L C -0.400 176.555 176.870 0.142 0.000 1.074 74 L CA -0.559 54.343 54.840 0.104 0.000 0.817 74 L CB 0.850 42.978 42.059 0.114 0.000 1.168 74 L HN 0.220 nan 8.230 nan 0.000 0.434 75 V N 2.156 122.103 119.914 0.054 0.000 2.459 75 V HA 0.491 4.614 4.120 0.006 0.000 0.295 75 V C 0.105 176.266 176.094 0.111 0.000 1.029 75 V CA -0.527 61.807 62.300 0.056 0.000 0.874 75 V CB 1.783 33.517 31.823 -0.149 0.000 0.985 75 V HN 0.736 nan 8.190 nan 0.000 0.438 76 T N 2.717 117.416 114.554 0.242 0.000 2.841 76 T HA 0.848 5.201 4.350 0.006 0.000 0.283 76 T C -0.093 174.815 174.700 0.346 0.000 1.000 76 T CA 0.558 62.808 62.100 0.250 0.000 0.977 76 T CB 1.192 70.207 68.868 0.244 0.000 0.979 76 T HN 1.528 nan 8.240 nan 0.000 0.446 77 G N 2.922 111.898 108.800 0.295 0.000 2.350 77 G HA2 0.473 4.437 3.960 0.006 0.000 0.282 77 G HA3 0.473 4.437 3.960 0.006 0.000 0.282 77 G C -1.945 172.945 174.900 -0.017 0.000 1.314 77 G CA -0.115 45.045 45.100 0.100 0.000 0.915 77 G HN 1.080 nan 8.290 nan 0.000 0.499 78 Q N -2.396 117.133 119.800 -0.452 0.000 2.666 78 Q HA 0.598 4.942 4.340 0.006 0.000 0.276 78 Q C -0.319 175.413 176.000 -0.447 0.000 0.952 78 Q CA -0.240 55.395 55.803 -0.279 0.000 0.850 78 Q CB 0.984 29.663 28.738 -0.099 0.000 1.512 78 Q HN 1.968 nan 8.270 nan 0.000 0.395 79 S N 0.037 115.592 115.700 -0.242 0.000 3.749 79 S HA -0.094 4.379 4.470 0.006 0.000 0.348 79 S C 0.940 175.345 174.600 -0.325 0.000 1.045 79 S CA 1.513 59.580 58.200 -0.221 0.000 1.051 79 S CB -1.879 61.196 63.200 -0.208 0.000 0.898 79 S HN 2.041 nan 8.310 nan 0.000 0.472 80 G N -0.658 107.961 108.800 -0.301 0.000 2.184 80 G HA2 -0.302 3.661 3.960 0.006 0.000 0.264 80 G HA3 -0.302 3.661 3.960 0.006 0.000 0.264 80 G C -0.100 174.567 174.900 -0.388 0.000 0.975 80 G CA 0.525 45.471 45.100 -0.257 0.000 0.642 80 G HN 0.792 nan 8.290 nan 0.000 0.536 81 L N -0.219 120.537 121.223 -0.779 0.000 2.349 81 L HA 0.796 5.139 4.340 0.006 0.000 0.278 81 L C -0.526 175.926 176.870 -0.696 0.000 0.996 81 L CA -0.977 53.561 54.840 -0.503 0.000 0.825 81 L CB 1.319 43.069 42.059 -0.514 0.000 1.243 81 L HN 0.044 nan 8.230 nan 0.000 0.412 82 F N -0.076 120.046 119.950 0.285 0.000 2.613 82 F HA 0.561 5.091 4.527 0.005 0.000 0.310 82 F C 0.056 175.938 175.800 0.136 0.000 1.085 82 F CA -0.760 57.358 58.000 0.197 0.000 0.945 82 F CB 2.412 41.481 39.000 0.114 0.000 1.298 82 F HN 0.140 nan 8.300 nan 0.000 0.455 83 T N 1.148 115.870 114.554 0.281 0.000 2.807 83 T HA 0.345 4.699 4.350 0.006 0.000 0.279 83 T C -1.021 173.705 174.700 0.044 0.000 0.993 83 T CA -0.695 61.438 62.100 0.054 0.000 0.970 83 T CB 1.545 70.409 68.868 -0.006 0.000 0.950 83 T HN 0.567 nan 8.240 nan 0.000 0.441 84 Q N 2.616 122.361 119.800 -0.091 0.000 2.314 84 Q HA 0.404 4.748 4.340 0.006 0.000 0.259 84 Q C -1.567 174.302 176.000 -0.219 0.000 0.951 84 Q CA -0.689 55.082 55.803 -0.053 0.000 0.909 84 Q CB 0.674 29.400 28.738 -0.020 0.000 1.236 84 Q HN 0.632 nan 8.270 nan 0.000 0.444 85 Y N 2.469 122.796 120.300 0.045 0.000 2.328 85 Y HA 0.331 4.885 4.550 0.006 0.000 0.337 85 Y C 0.008 175.934 175.900 0.044 0.000 1.008 85 Y CA -0.846 57.281 58.100 0.045 0.000 1.129 85 Y CB 1.268 39.753 38.460 0.042 0.000 1.185 85 Y HN 0.524 nan 8.280 nan 0.000 0.476 86 N N 4.687 123.475 118.700 0.147 0.000 2.485 86 N HA 0.269 5.013 4.740 0.006 0.000 0.243 86 N C -1.219 174.356 175.510 0.108 0.000 0.987 86 N CA -0.289 52.828 53.050 0.111 0.000 0.940 86 N CB 1.259 39.794 38.487 0.080 0.000 1.122 86 N HN 0.411 nan 8.380 nan 0.000 0.509 87 I N 1.726 122.357 120.570 0.103 0.000 2.297 87 I HA 0.155 4.329 4.170 0.006 0.000 0.291 87 I C 0.932 177.086 176.117 0.061 0.000 1.033 87 I CA -0.634 60.714 61.300 0.080 0.000 1.253 87 I CB 0.622 38.666 38.000 0.073 0.000 1.396 87 I HN 0.324 nan 8.210 nan 0.000 0.476 88 Q N 5.889 125.718 119.800 0.047 0.000 2.244 88 Q HA 0.021 4.365 4.340 0.006 0.000 0.278 88 Q C -0.391 175.629 176.000 0.032 0.000 1.093 88 Q CA 0.167 55.989 55.803 0.032 0.000 0.916 88 Q CB 0.578 29.328 28.738 0.020 0.000 1.159 88 Q HN 0.326 nan 8.270 nan 0.000 0.384 89 K N 2.806 123.227 120.400 0.035 0.000 2.240 89 K HA 0.276 4.599 4.320 0.006 0.000 0.237 89 K C -0.220 176.394 176.600 0.024 0.000 1.027 89 K CA -0.584 55.723 56.287 0.033 0.000 0.937 89 K CB 0.349 32.874 32.500 0.042 0.000 1.171 89 K HN 0.627 nan 8.250 nan 0.000 0.479 90 K N -0.194 120.219 120.400 0.022 0.000 2.276 90 K HA 0.391 4.715 4.320 0.006 0.000 0.259 90 K C -0.030 176.578 176.600 0.014 0.000 1.001 90 K CA -0.388 55.908 56.287 0.015 0.000 0.927 90 K CB 0.430 32.939 32.500 0.015 0.000 0.969 90 K HN 0.478 nan 8.250 nan 0.000 0.490 91 A N 3.293 126.116 122.820 0.005 0.000 2.531 91 A HA 0.254 4.578 4.320 0.006 0.000 0.236 91 A C 0.245 177.833 177.584 0.006 0.000 1.062 91 A CA -0.030 52.006 52.037 -0.002 0.000 0.760 91 A CB -0.316 18.679 19.000 -0.009 0.000 0.995 91 A HN 0.859 nan 8.150 nan 0.000 0.501 92 M N 0.965 120.568 119.600 0.005 0.000 2.618 92 M HA 0.693 5.177 4.480 0.006 0.000 0.281 92 M C -0.300 175.991 176.300 -0.015 0.000 1.267 92 M CA -0.549 54.759 55.300 0.013 0.000 0.845 92 M CB 1.819 34.452 32.600 0.054 0.000 1.732 92 M HN 0.630 nan 8.290 nan 0.000 0.461 93 T N -1.075 113.470 114.554 -0.015 0.000 2.902 93 T HA 0.439 4.793 4.350 0.006 0.000 0.280 93 T C 1.034 175.696 174.700 -0.064 0.000 0.992 93 T CA -0.870 61.201 62.100 -0.049 0.000 1.015 93 T CB 1.558 70.408 68.868 -0.031 0.000 1.044 93 T HN 0.506 nan 8.240 nan 0.000 0.520 94 V N 1.699 121.520 119.914 -0.156 0.000 2.392 94 V HA -0.178 3.946 4.120 0.006 0.000 0.249 94 V C 3.499 179.584 176.094 -0.015 0.000 1.059 94 V CA 2.606 64.792 62.300 -0.189 0.000 1.051 94 V CB -1.764 29.884 31.823 -0.292 0.000 0.658 94 V HN 1.034 nan 8.190 nan 0.000 0.455 95 R N 0.122 120.607 120.500 -0.025 0.000 2.070 95 R HA -0.238 4.106 4.340 0.006 0.000 0.233 95 R C 2.115 178.397 176.300 -0.030 0.000 1.137 95 R CA 2.075 58.157 56.100 -0.030 0.000 0.945 95 R CB -1.195 29.090 30.300 -0.024 0.000 0.845 95 R HN 0.687 nan 8.270 nan 0.000 0.430 96 E N -0.969 119.229 120.200 -0.004 0.000 2.110 96 E HA -0.115 4.239 4.350 0.006 0.000 0.193 96 E C 1.843 178.449 176.600 0.010 0.000 0.988 96 E CA 1.350 57.750 56.400 0.001 0.000 0.804 96 E CB -0.233 29.476 29.700 0.015 0.000 0.745 96 E HN 0.622 nan 8.360 nan 0.000 0.458 97 F N 1.365 121.261 119.950 -0.090 0.000 2.113 97 F HA -0.110 4.420 4.527 0.005 0.000 0.297 97 F C 2.453 178.184 175.800 -0.115 0.000 1.103 97 F CA 1.430 59.392 58.000 -0.064 0.000 1.248 97 F CB 0.035 39.020 39.000 -0.025 0.000 0.999 97 F HN -0.229 nan 8.300 nan 0.000 0.475 98 R N 0.752 121.183 120.500 -0.114 0.000 2.127 98 R HA -0.189 4.155 4.340 0.006 0.000 0.238 98 R C 2.434 178.513 176.300 -0.368 0.000 1.134 98 R CA 1.940 57.700 56.100 -0.566 0.000 0.975 98 R CB -0.395 29.445 30.300 -0.765 0.000 0.865 98 R HN 0.336 nan 8.270 nan 0.000 0.447 99 K N 0.784 121.054 120.400 -0.215 0.000 2.057 99 K HA -0.088 4.236 4.320 0.006 0.000 0.206 99 K C 1.920 178.453 176.600 -0.113 0.000 1.050 99 K CA 1.689 57.896 56.287 -0.133 0.000 0.935 99 K CB -0.749 31.703 32.500 -0.080 0.000 0.715 99 K HN 0.287 nan 8.250 nan 0.000 0.439 100 I N 0.640 121.112 120.570 -0.164 0.000 2.202 100 I HA -0.168 4.006 4.170 0.006 0.000 0.242 100 I C 3.048 179.096 176.117 -0.115 0.000 1.091 100 I CA 1.052 62.274 61.300 -0.129 0.000 1.368 100 I CB -0.335 37.495 38.000 -0.285 0.000 1.058 100 I HN 0.381 nan 8.210 nan 0.000 0.410 101 A N 1.121 123.752 122.820 -0.314 0.000 1.903 101 A HA -0.242 4.082 4.320 0.006 0.000 0.219 101 A C 1.866 179.483 177.584 0.056 0.000 1.191 101 A CA 2.277 54.229 52.037 -0.142 0.000 0.638 101 A CB -0.672 18.261 19.000 -0.112 0.000 0.823 101 A HN 0.468 nan 8.150 nan 0.000 0.451 102 N N -0.093 118.602 118.700 -0.009 0.000 2.322 102 N HA 0.049 4.793 4.740 0.006 0.000 0.194 102 N C 0.396 175.931 175.510 0.042 0.000 1.126 102 N CA 0.717 53.789 53.050 0.038 0.000 0.845 102 N CB 0.040 38.520 38.487 -0.011 0.000 0.976 102 N HN 0.609 nan 8.380 nan 0.000 0.475 103 S N -0.226 115.510 115.700 0.060 0.000 2.632 103 S HA 0.204 4.677 4.470 0.006 0.000 0.267 103 S C 0.765 175.393 174.600 0.048 0.000 1.276 103 S CA -0.576 57.654 58.200 0.051 0.000 0.998 103 S CB 1.455 64.696 63.200 0.069 0.000 0.953 103 S HN -0.106 nan 8.310 nan 0.000 0.547 104 D N 0.894 121.300 120.400 0.010 0.000 2.158 104 D HA -0.135 4.508 4.640 0.006 0.000 0.197 104 D C 1.628 177.901 176.300 -0.046 0.000 0.995 104 D CA 1.498 55.490 54.000 -0.013 0.000 0.846 104 D CB -0.197 40.589 40.800 -0.025 0.000 0.941 104 D HN 0.728 nan 8.370 nan 0.000 0.456 105 K N -0.833 119.503 120.400 -0.107 0.000 2.057 105 K HA -0.118 4.205 4.320 0.006 0.000 0.206 105 K C 1.182 177.546 176.600 -0.393 0.000 1.050 105 K CA 1.067 57.164 56.287 -0.317 0.000 0.935 105 K CB 0.029 32.219 32.500 -0.516 0.000 0.715 105 K HN 0.254 nan 8.250 nan 0.000 0.439 106 Y N -0.380 119.963 120.300 0.072 0.000 2.445 106 Y HA 0.128 4.682 4.550 0.006 0.000 0.247 106 Y C 0.965 176.990 175.900 0.209 0.000 1.129 106 Y CA -0.914 57.265 58.100 0.132 0.000 1.251 106 Y CB 0.163 38.658 38.460 0.058 0.000 1.176 106 Y HN 0.149 nan 8.280 nan 0.000 0.522 107 C N 0.509 119.945 119.300 0.226 0.000 2.705 107 C HA 0.338 4.801 4.460 0.006 0.000 0.382 107 C C 1.030 176.038 174.990 0.030 0.000 1.322 107 C CA -0.774 58.343 59.018 0.165 0.000 2.290 107 C CB 0.011 27.803 27.740 0.086 0.000 2.650 107 C HN 0.299 nan 8.230 nan 0.000 0.695 108 T N 4.162 118.678 114.554 -0.062 0.000 2.853 108 T HA 0.335 4.688 4.350 0.006 0.000 0.298 108 T C -1.660 172.775 174.700 -0.443 0.000 0.978 108 T CA 0.060 61.881 62.100 -0.464 0.000 1.152 108 T CB -0.103 68.669 68.868 -0.160 0.000 0.914 108 T HN 0.773 nan 8.240 nan 0.000 0.539 109 P HA 0.185 nan 4.420 nan 0.000 0.272 109 P C 0.063 177.290 177.300 -0.122 0.000 1.230 109 P CA -0.619 62.281 63.100 -0.333 0.000 0.788 109 P CB 0.567 32.059 31.700 -0.347 0.000 0.949 110 R N 1.117 121.596 120.500 -0.035 0.000 2.489 110 R HA 0.327 4.671 4.340 0.006 0.000 0.287 110 R C 0.025 176.394 176.300 0.115 0.000 1.053 110 R CA 0.194 56.310 56.100 0.026 0.000 1.036 110 R CB -1.203 29.091 30.300 -0.011 0.000 0.966 110 R HN 0.774 nan 8.270 nan 0.000 0.432 111 Y N -2.345 117.916 120.300 -0.065 0.000 2.689 111 Y HA 0.616 5.170 4.550 0.006 0.000 0.333 111 Y C 0.524 176.425 175.900 0.001 0.000 1.208 111 Y CA -0.554 57.522 58.100 -0.040 0.000 1.055 111 Y CB 1.360 39.783 38.460 -0.062 0.000 1.304 111 Y HN 0.450 nan 8.280 nan 0.000 0.455 112 S N 0.068 115.764 115.700 -0.006 0.000 3.142 112 S HA 0.234 4.708 4.470 0.006 0.000 0.223 112 S C -0.362 174.261 174.600 0.038 0.000 0.939 112 S CA 0.651 58.816 58.200 -0.060 0.000 0.826 112 S CB -0.350 62.861 63.200 0.019 0.000 0.823 112 S HN 0.716 nan 8.310 nan 0.000 0.612 113 E N 0.814 121.133 120.200 0.199 0.000 2.222 113 E HA 0.432 4.785 4.350 0.006 0.000 0.267 113 E C 0.273 177.128 176.600 0.424 0.000 0.963 113 E CA -0.473 56.088 56.400 0.268 0.000 0.837 113 E CB 0.468 30.282 29.700 0.190 0.000 1.183 113 E HN 0.487 nan 8.360 nan 0.000 0.403 114 F N 1.329 121.467 119.950 0.314 0.000 2.126 114 F HA -0.140 4.390 4.527 0.006 0.000 0.299 114 F C 2.624 178.546 175.800 0.203 0.000 1.096 114 F CA 2.673 60.836 58.000 0.272 0.000 1.255 114 F CB -0.586 38.561 39.000 0.245 0.000 0.997 114 F HN 0.700 nan 8.300 nan 0.000 0.479 115 E N 0.554 120.776 120.200 0.037 0.000 2.171 115 E HA -0.309 4.044 4.350 0.006 0.000 0.197 115 E C 1.999 178.552 176.600 -0.077 0.000 0.997 115 E CA 1.658 58.027 56.400 -0.053 0.000 0.810 115 E CB -1.075 28.693 29.700 0.113 0.000 0.738 115 E HN 0.765 nan 8.360 nan 0.000 0.467 116 E N -0.943 119.259 120.200 0.004 0.000 2.072 116 E HA -0.083 4.271 4.350 0.006 0.000 0.190 116 E C 2.192 178.747 176.600 -0.075 0.000 0.982 116 E CA 0.981 57.397 56.400 0.027 0.000 0.803 116 E CB -0.094 29.684 29.700 0.129 0.000 0.755 116 E HN 0.427 nan 8.360 nan 0.000 0.453 117 L N 1.765 122.838 121.223 -0.250 0.000 2.046 117 L HA -0.183 4.160 4.340 0.006 0.000 0.208 117 L C 2.237 178.951 176.870 -0.260 0.000 1.077 117 L CA 2.018 56.575 54.840 -0.471 0.000 0.747 117 L CB -0.452 40.987 42.059 -1.033 0.000 0.896 117 L HN 0.168 nan 8.230 nan 0.000 0.432 118 E N -0.699 119.275 120.200 -0.377 0.000 2.058 118 E HA -0.269 4.085 4.350 0.006 0.000 0.194 118 E C 2.357 179.020 176.600 0.106 0.000 0.997 118 E CA 1.275 57.588 56.400 -0.145 0.000 0.801 118 E CB -0.120 29.422 29.700 -0.263 0.000 0.746 118 E HN 0.447 nan 8.360 nan 0.000 0.450 119 R N 0.281 120.827 120.500 0.076 0.000 2.091 119 R HA -0.134 4.210 4.340 0.006 0.000 0.238 119 R C 2.483 178.839 176.300 0.094 0.000 1.136 119 R CA 1.760 57.939 56.100 0.132 0.000 0.959 119 R CB -0.138 30.212 30.300 0.083 0.000 0.856 119 R HN 0.121 nan 8.270 nan 0.000 0.437 120 K N -0.541 119.889 120.400 0.050 0.000 2.147 120 K HA -0.204 4.119 4.320 0.006 0.000 0.205 120 K C 1.941 178.561 176.600 0.033 0.000 1.049 120 K CA 1.380 57.709 56.287 0.071 0.000 0.936 120 K CB -0.244 32.302 32.500 0.077 0.000 0.722 120 K HN 0.193 nan 8.250 nan 0.000 0.446 121 Y N -0.129 120.054 120.300 -0.196 0.000 2.145 121 Y HA -0.250 4.304 4.550 0.006 0.000 0.286 121 Y C 1.488 176.961 175.900 -0.713 0.000 1.145 121 Y CA 1.572 59.263 58.100 -0.681 0.000 1.148 121 Y CB -0.359 37.261 38.460 -1.399 0.000 0.981 121 Y HN 0.081 nan 8.280 nan 0.000 0.507 122 W N 0.749 121.815 121.300 -0.390 0.000 2.678 122 W HA 0.038 4.701 4.660 0.006 0.000 0.256 122 W C 2.477 178.814 176.519 -0.303 0.000 1.280 122 W CA 0.828 57.941 57.345 -0.386 0.000 1.345 122 W CB -0.021 29.383 29.460 -0.093 0.000 1.118 122 W HN -0.041 nan 8.180 nan 0.000 0.629 123 K N 0.239 120.606 120.400 -0.054 0.000 2.186 123 K HA -0.051 4.273 4.320 0.006 0.000 0.202 123 K C 1.034 177.543 176.600 -0.151 0.000 1.052 123 K CA 1.057 57.333 56.287 -0.018 0.000 0.965 123 K CB -0.014 32.524 32.500 0.062 0.000 0.746 123 K HN 0.035 nan 8.250 nan 0.000 0.457 124 N N 0.916 119.439 118.700 -0.295 0.000 2.170 124 N HA 0.031 4.774 4.740 0.006 0.000 0.222 124 N C 1.310 176.454 175.510 -0.610 0.000 1.218 124 N CA 0.067 52.945 53.050 -0.287 0.000 0.889 124 N CB 0.741 39.265 38.487 0.062 0.000 1.083 124 N HN 0.254 nan 8.380 nan 0.000 0.520 125 L N -0.497 120.195 121.223 -0.885 0.000 2.376 125 L HA 0.108 4.452 4.340 0.006 0.000 0.219 125 L C 1.767 178.192 176.870 -0.741 0.000 1.133 125 L CA 1.279 55.534 54.840 -0.974 0.000 0.816 125 L CB -0.847 40.344 42.059 -1.447 0.000 0.933 125 L HN -0.069 nan 8.230 nan 0.000 0.449 126 T N -3.160 110.902 114.554 -0.820 0.000 3.100 126 T HA 0.224 4.578 4.350 0.006 0.000 0.253 126 T C 0.438 174.910 174.700 -0.380 0.000 1.118 126 T CA -0.281 61.482 62.100 -0.561 0.000 1.058 126 T CB -0.559 68.025 68.868 -0.474 0.000 0.953 126 T HN 0.288 nan 8.240 nan 0.000 0.515 127 F N 1.633 121.510 119.950 -0.122 0.000 2.432 127 F HA 0.488 5.019 4.527 0.005 0.000 0.329 127 F C 0.814 176.578 175.800 -0.059 0.000 1.076 127 F CA -1.272 56.686 58.000 -0.070 0.000 1.018 127 F CB 0.570 39.537 39.000 -0.055 0.000 1.201 127 F HN -0.043 nan 8.300 nan 0.000 0.489 128 N N 1.958 120.770 118.700 0.187 0.000 2.642 128 N HA -0.141 4.602 4.740 0.006 0.000 0.269 128 N C -2.674 172.922 175.510 0.143 0.000 1.073 128 N CA -0.336 52.785 53.050 0.118 0.000 0.748 128 N CB -0.691 37.836 38.487 0.065 0.000 0.894 128 N HN 0.144 nan 8.380 nan 0.000 0.548 129 P HA 0.107 nan 4.420 nan 0.000 0.260 129 P C -2.406 174.982 177.300 0.146 0.000 1.185 129 P CA -0.521 62.631 63.100 0.088 0.000 0.763 129 P CB 0.261 32.006 31.700 0.076 0.000 0.776 130 P HA 0.283 nan 4.420 nan 0.000 0.279 130 P C -0.344 176.937 177.300 -0.032 0.000 1.276 130 P CA -0.270 62.826 63.100 -0.007 0.000 0.801 130 P CB 0.994 32.676 31.700 -0.031 0.000 1.127 131 I N 0.614 121.139 120.570 -0.075 0.000 2.354 131 I HA 0.236 4.409 4.170 0.006 0.000 0.292 131 I C -0.235 176.110 176.117 0.381 0.000 0.989 131 I CA -0.749 60.617 61.300 0.110 0.000 1.188 131 I CB 0.524 38.562 38.000 0.063 0.000 1.342 131 I HN 0.339 nan 8.210 nan 0.000 0.457 132 Y N 4.290 124.718 120.300 0.213 0.000 2.331 132 Y HA 0.544 5.097 4.550 0.006 0.000 0.338 132 Y C 0.747 176.730 175.900 0.139 0.000 0.976 132 Y CA -1.653 56.579 58.100 0.221 0.000 1.137 132 Y CB 1.886 40.425 38.460 0.131 0.000 1.172 132 Y HN 0.651 nan 8.280 nan 0.000 0.478 133 G N 5.189 114.045 108.800 0.095 0.000 3.101 133 G HA2 0.475 4.438 3.960 0.006 0.000 0.272 133 G HA3 0.475 4.438 3.960 0.006 0.000 0.272 133 G C -0.162 174.547 174.900 -0.319 0.000 0.801 133 G CA 0.103 45.062 45.100 -0.235 0.000 1.978 133 G HN 0.792 nan 8.290 nan 0.000 0.591 134 A N 1.705 124.265 122.820 -0.432 0.000 2.256 134 A HA 0.632 4.955 4.320 0.006 0.000 0.318 134 A C 0.659 177.838 177.584 -0.674 0.000 1.103 134 A CA -0.406 51.245 52.037 -0.643 0.000 0.860 134 A CB 0.529 19.174 19.000 -0.593 0.000 1.182 134 A HN 0.535 nan 8.150 nan 0.000 0.501 135 D N -0.928 118.829 120.400 -1.072 0.000 2.708 135 D HA -0.126 4.518 4.640 0.006 0.000 0.236 135 D C -0.349 175.233 176.300 -1.197 0.000 1.146 135 D CA 1.145 54.281 54.000 -1.441 0.000 0.662 135 D CB -2.032 38.220 40.800 -0.914 0.000 1.059 135 D HN 0.307 nan 8.370 nan 0.000 0.428 136 V N 1.107 120.527 119.914 -0.823 0.000 2.408 136 V HA 0.095 4.219 4.120 0.006 0.000 0.267 136 V C 0.984 176.939 176.094 -0.231 0.000 1.047 136 V CA -0.840 61.224 62.300 -0.394 0.000 0.937 136 V CB 1.134 32.861 31.823 -0.159 0.000 0.999 136 V HN 0.129 nan 8.190 nan 0.000 0.472 137 N N 4.299 122.944 118.700 -0.093 0.000 2.447 137 N HA 0.440 5.184 4.740 0.006 0.000 0.263 137 N C 0.450 175.998 175.510 0.064 0.000 1.226 137 N CA 0.982 54.092 53.050 0.099 0.000 0.906 137 N CB 1.430 39.974 38.487 0.095 0.000 1.060 137 N HN 1.053 nan 8.380 nan 0.000 0.468 138 G N -0.018 108.836 108.800 0.090 0.000 2.368 138 G HA2 0.173 4.136 3.960 0.006 0.000 0.302 138 G HA3 0.173 4.136 3.960 0.006 0.000 0.302 138 G C -1.499 173.459 174.900 0.098 0.000 1.329 138 G CA -0.704 44.443 45.100 0.078 0.000 0.935 138 G HN 0.520 nan 8.290 nan 0.000 0.590 139 T N -0.797 113.824 114.554 0.112 0.000 2.923 139 T HA 0.599 4.952 4.350 0.006 0.000 0.311 139 T C 0.311 175.111 174.700 0.167 0.000 1.183 139 T CA -0.519 61.685 62.100 0.174 0.000 1.020 139 T CB 1.408 70.372 68.868 0.160 0.000 1.165 139 T HN 0.685 nan 8.240 nan 0.000 0.482 140 L N 2.738 124.080 121.223 0.199 0.000 2.693 140 L HA 0.382 4.725 4.340 0.006 0.000 0.235 140 L C -0.272 176.666 176.870 0.112 0.000 1.127 140 L CA -0.370 54.504 54.840 0.057 0.000 0.914 140 L CB 0.086 41.994 42.059 -0.251 0.000 1.193 140 L HN 0.621 nan 8.230 nan 0.000 0.502 141 Y N 1.725 122.095 120.300 0.116 0.000 2.511 141 Y HA 0.011 4.564 4.550 0.006 0.000 0.332 141 Y C 1.023 176.908 175.900 -0.026 0.000 1.177 141 Y CA -0.162 57.969 58.100 0.052 0.000 1.422 141 Y CB 0.222 38.719 38.460 0.062 0.000 1.271 141 Y HN 0.087 nan 8.280 nan 0.000 0.550 142 E N 1.608 121.816 120.200 0.013 0.000 2.390 142 E HA 0.116 4.469 4.350 0.006 0.000 0.261 142 E C 1.161 177.748 176.600 -0.022 0.000 1.076 142 E CA 0.273 56.665 56.400 -0.013 0.000 0.905 142 E CB 0.622 30.306 29.700 -0.027 0.000 0.984 142 E HN 0.750 nan 8.360 nan 0.000 0.427 143 K N 1.983 122.414 120.400 0.053 0.000 2.152 143 K HA -0.211 4.113 4.320 0.006 0.000 0.206 143 K C 1.608 178.242 176.600 0.056 0.000 1.048 143 K CA 2.354 58.676 56.287 0.058 0.000 0.933 143 K CB -1.128 31.418 32.500 0.077 0.000 0.721 143 K HN 0.778 nan 8.250 nan 0.000 0.447 144 H N -1.698 117.401 119.070 0.048 0.000 2.551 144 H HA 0.314 4.874 4.556 0.006 0.000 0.266 144 H C 0.376 175.753 175.328 0.082 0.000 0.977 144 H CA 0.098 56.176 56.048 0.049 0.000 1.163 144 H CB -0.261 29.520 29.762 0.031 0.000 1.381 144 H HN 0.073 nan 8.280 nan 0.000 0.581 145 V N 2.711 122.379 119.914 -0.410 0.000 2.421 145 V HA -0.061 4.062 4.120 0.006 0.000 0.271 145 V C 0.349 176.494 176.094 0.086 0.000 1.031 145 V CA 0.398 62.609 62.300 -0.148 0.000 1.032 145 V CB 0.881 32.689 31.823 -0.025 0.000 1.009 145 V HN 0.560 nan 8.190 nan 0.000 0.477 146 D N 2.832 123.318 120.400 0.144 0.000 2.366 146 D HA 0.071 4.715 4.640 0.006 0.000 0.205 146 D C 0.449 176.807 176.300 0.096 0.000 1.022 146 D CA 0.313 54.373 54.000 0.099 0.000 0.868 146 D CB 0.709 41.566 40.800 0.095 0.000 0.953 146 D HN 0.617 nan 8.370 nan 0.000 0.514 147 E N -0.066 120.268 120.200 0.223 0.000 2.174 147 E HA 0.185 4.538 4.350 0.006 0.000 0.282 147 E C -0.549 176.115 176.600 0.107 0.000 0.992 147 E CA -0.626 55.837 56.400 0.104 0.000 0.803 147 E CB 0.483 30.235 29.700 0.087 0.000 1.090 147 E HN -0.043 nan 8.360 nan 0.000 0.396 148 W N 1.434 122.408 121.300 -0.543 0.000 6.170 148 W HA -0.267 4.397 4.660 0.006 0.000 0.394 148 W C 0.032 176.322 176.519 -0.381 0.000 1.480 148 W CA 0.278 57.227 57.345 -0.660 0.000 1.027 148 W CB -1.656 27.186 29.460 -1.031 0.000 2.638 148 W HN 0.452 nan 8.180 nan 0.000 1.547 149 N N 1.569 120.100 118.700 -0.282 0.000 2.405 149 N HA 0.135 4.879 4.740 0.006 0.000 0.260 149 N C 1.189 176.265 175.510 -0.725 0.000 1.152 149 N CA 0.157 52.819 53.050 -0.647 0.000 0.948 149 N CB 0.279 38.560 38.487 -0.344 0.000 1.111 149 N HN 0.249 nan 8.380 nan 0.000 0.485 150 I N 2.126 122.170 120.570 -0.876 0.000 2.454 150 I HA -0.173 4.001 4.170 0.006 0.000 0.254 150 I C 2.091 178.000 176.117 -0.347 0.000 1.156 150 I CA 0.868 61.887 61.300 -0.468 0.000 1.433 150 I CB -0.113 37.778 38.000 -0.182 0.000 1.082 150 I HN 0.579 nan 8.210 nan 0.000 0.432 151 G N 1.571 110.161 108.800 -0.350 0.000 2.443 151 G HA2 -0.163 3.801 3.960 0.006 0.000 0.219 151 G HA3 -0.163 3.801 3.960 0.006 0.000 0.219 151 G C 0.921 175.698 174.900 -0.207 0.000 1.131 151 G CA 0.138 45.113 45.100 -0.208 0.000 0.775 151 G HN 0.532 nan 8.290 nan 0.000 0.547 152 R N -0.588 119.748 120.500 -0.274 0.000 3.033 152 R HA 0.358 4.701 4.340 0.006 0.000 0.236 152 R C -0.103 176.000 176.300 -0.328 0.000 1.774 152 R CA -0.439 55.517 56.100 -0.241 0.000 1.401 152 R CB -0.499 29.703 30.300 -0.163 0.000 1.539 152 R HN 0.087 nan 8.270 nan 0.000 0.618 153 L N 0.736 121.700 121.223 -0.432 0.000 2.418 153 L HA 0.157 4.500 4.340 0.006 0.000 0.218 153 L C 0.382 177.022 176.870 -0.384 0.000 1.125 153 L CA -0.101 54.350 54.840 -0.649 0.000 0.835 153 L CB -0.037 41.391 42.059 -1.051 0.000 0.953 153 L HN 0.516 nan 8.230 nan 0.000 0.454 154 R N 0.680 121.037 120.500 -0.238 0.000 3.322 154 R HA -0.117 4.226 4.340 0.006 0.000 0.266 154 R C 0.255 176.503 176.300 -0.086 0.000 1.072 154 R CA 0.935 56.956 56.100 -0.132 0.000 0.715 154 R CB -2.836 27.397 30.300 -0.112 0.000 1.199 154 R HN 0.505 nan 8.270 nan 0.000 0.421 155 T N -3.126 111.383 114.554 -0.076 0.000 2.923 155 T HA 0.637 4.991 4.350 0.006 0.000 0.281 155 T C 1.975 176.692 174.700 0.029 0.000 0.995 155 T CA -0.449 61.640 62.100 -0.018 0.000 0.985 155 T CB 1.551 70.433 68.868 0.023 0.000 1.114 155 T HN 0.290 nan 8.240 nan 0.000 0.548 156 I N -0.655 119.955 120.570 0.066 0.000 2.916 156 I HA 0.079 4.253 4.170 0.006 0.000 0.267 156 I C 2.004 178.291 176.117 0.284 0.000 1.263 156 I CA 0.717 62.126 61.300 0.182 0.000 1.471 156 I CB -0.598 37.509 38.000 0.178 0.000 1.089 156 I HN 0.444 nan 8.210 nan 0.000 0.468 157 L N 2.290 123.586 121.223 0.122 0.000 2.129 157 L HA -0.242 4.102 4.340 0.006 0.000 0.212 157 L C 1.687 178.638 176.870 0.135 0.000 1.087 157 L CA 1.874 56.767 54.840 0.088 0.000 0.757 157 L CB -1.042 40.946 42.059 -0.118 0.000 0.896 157 L HN 0.272 nan 8.230 nan 0.000 0.434 158 D N -0.625 119.819 120.400 0.074 0.000 2.271 158 D HA -0.223 4.420 4.640 0.006 0.000 0.207 158 D C 2.286 178.609 176.300 0.038 0.000 0.983 158 D CA 1.039 55.060 54.000 0.035 0.000 0.878 158 D CB -0.279 40.525 40.800 0.006 0.000 0.920 158 D HN 0.377 nan 8.370 nan 0.000 0.479 159 L N 0.008 121.266 121.223 0.059 0.000 2.187 159 L HA -0.177 4.166 4.340 0.006 0.000 0.213 159 L C 2.270 179.091 176.870 -0.082 0.000 1.100 159 L CA 0.482 55.280 54.840 -0.071 0.000 0.765 159 L CB -0.092 41.787 42.059 -0.300 0.000 0.904 159 L HN -0.019 nan 8.230 nan 0.000 0.437 160 V N -0.578 119.364 119.914 0.045 0.000 2.223 160 V HA -0.291 3.833 4.120 0.006 0.000 0.244 160 V C 2.553 178.664 176.094 0.028 0.000 1.045 160 V CA 2.025 64.369 62.300 0.074 0.000 1.000 160 V CB -0.480 31.439 31.823 0.160 0.000 0.635 160 V HN 0.475 nan 8.190 nan 0.000 0.445 161 E N 0.639 120.852 120.200 0.023 0.000 2.110 161 E HA -0.234 4.120 4.350 0.006 0.000 0.193 161 E C 2.393 178.989 176.600 -0.007 0.000 0.988 161 E CA 2.021 58.425 56.400 0.006 0.000 0.804 161 E CB -0.093 29.606 29.700 -0.001 0.000 0.745 161 E HN 0.619 nan 8.360 nan 0.000 0.458 162 K N 1.210 121.601 120.400 -0.016 0.000 2.097 162 K HA -0.133 4.191 4.320 0.006 0.000 0.206 162 K C 1.879 178.460 176.600 -0.032 0.000 1.049 162 K CA 1.621 57.893 56.287 -0.025 0.000 0.933 162 K CB -0.412 32.069 32.500 -0.030 0.000 0.717 162 K HN 0.117 nan 8.250 nan 0.000 0.442 163 E N -0.138 120.036 120.200 -0.042 0.000 2.251 163 E HA -0.024 4.329 4.350 0.006 0.000 0.194 163 E C 2.196 178.783 176.600 -0.020 0.000 0.964 163 E CA 1.515 57.888 56.400 -0.045 0.000 0.868 163 E CB 0.547 30.201 29.700 -0.077 0.000 0.828 163 E HN 0.709 nan 8.360 nan 0.000 0.481 164 S N -1.256 114.440 115.700 -0.006 0.000 2.514 164 S HA 0.287 4.760 4.470 0.006 0.000 0.223 164 S C 1.664 176.272 174.600 0.013 0.000 1.046 164 S CA 0.630 58.837 58.200 0.012 0.000 0.914 164 S CB 0.813 64.032 63.200 0.031 0.000 0.807 164 S HN 0.243 nan 8.310 nan 0.000 0.497 165 G N 1.430 110.235 108.800 0.009 0.000 2.159 165 G HA2 -0.220 3.743 3.960 0.006 0.000 0.256 165 G HA3 -0.220 3.743 3.960 0.006 0.000 0.256 165 G C -0.018 174.891 174.900 0.015 0.000 0.977 165 G CA 0.178 45.283 45.100 0.009 0.000 0.652 165 G HN 0.587 nan 8.290 nan 0.000 0.531 166 I N 1.886 122.471 120.570 0.024 0.000 2.452 166 I HA 0.281 4.454 4.170 0.006 0.000 0.287 166 I C 0.551 176.682 176.117 0.023 0.000 1.079 166 I CA 0.285 61.603 61.300 0.031 0.000 1.387 166 I CB 1.124 39.153 38.000 0.048 0.000 1.404 166 I HN 0.007 nan 8.210 nan 0.000 0.522 167 T N 7.821 122.386 114.554 0.017 0.000 2.771 167 T HA 0.568 4.921 4.350 0.006 0.000 0.281 167 T C -0.097 174.608 174.700 0.007 0.000 0.982 167 T CA -0.303 61.800 62.100 0.005 0.000 0.978 167 T CB 0.592 69.461 68.868 0.002 0.000 0.930 167 T HN 0.267 nan 8.240 nan 0.000 0.447 168 I N 3.385 123.950 120.570 -0.008 0.000 2.405 168 I HA 0.275 4.449 4.170 0.006 0.000 0.280 168 I C 0.498 176.578 176.117 -0.062 0.000 1.027 168 I CA -0.730 60.562 61.300 -0.014 0.000 1.161 168 I CB 1.170 39.168 38.000 -0.004 0.000 1.300 168 I HN 0.503 nan 8.210 nan 0.000 0.463 169 E N 4.572 124.745 120.200 -0.044 0.000 2.465 169 E HA 0.158 4.512 4.350 0.006 0.000 0.260 169 E C 1.196 177.580 176.600 -0.360 0.000 0.980 169 E CA 1.053 57.398 56.400 -0.092 0.000 0.927 169 E CB 0.505 30.255 29.700 0.082 0.000 0.934 169 E HN 0.948 nan 8.360 nan 0.000 0.459 170 G N 1.755 110.110 108.800 -0.742 0.000 2.299 170 G HA2 -0.330 3.634 3.960 0.006 0.000 0.237 170 G HA3 -0.330 3.634 3.960 0.006 0.000 0.237 170 G C 0.897 175.510 174.900 -0.477 0.000 1.027 170 G CA 0.311 44.691 45.100 -1.200 0.000 0.619 170 G HN 0.431 nan 8.290 nan 0.000 0.513 171 V N 1.547 121.293 119.914 -0.280 0.000 2.490 171 V HA 0.131 4.254 4.120 0.006 0.000 0.238 171 V C 1.822 177.833 176.094 -0.138 0.000 1.056 171 V CA 2.151 64.354 62.300 -0.160 0.000 1.075 171 V CB -0.057 31.705 31.823 -0.101 0.000 0.746 171 V HN 0.701 nan 8.190 nan 0.000 0.479 172 N N 0.677 119.306 118.700 -0.119 0.000 2.234 172 N HA 0.073 4.816 4.740 0.006 0.000 0.227 172 N C 0.070 175.520 175.510 -0.100 0.000 1.151 172 N CA 0.419 53.412 53.050 -0.096 0.000 0.865 172 N CB 0.189 38.641 38.487 -0.058 0.000 1.066 172 N HN 0.576 nan 8.380 nan 0.000 0.515 173 T N -3.483 110.991 114.554 -0.132 0.000 2.883 173 T HA 0.649 5.003 4.350 0.006 0.000 0.296 173 T C -3.371 171.238 174.700 -0.152 0.000 1.117 173 T CA -1.949 60.081 62.100 -0.116 0.000 1.006 173 T CB 2.606 71.426 68.868 -0.080 0.000 1.191 173 T HN -0.184 nan 8.240 nan 0.000 0.508 174 P HA 0.446 nan 4.420 nan 0.000 0.282 174 P C -1.452 175.887 177.300 0.066 0.000 1.249 174 P CA -0.528 62.557 63.100 -0.025 0.000 0.806 174 P CB 0.269 31.984 31.700 0.025 0.000 0.984 175 Y N 0.687 120.968 120.300 -0.031 0.000 2.429 175 Y HA 0.455 5.008 4.550 0.006 0.000 0.342 175 Y C 0.387 176.163 175.900 -0.208 0.000 1.004 175 Y CA -1.273 56.717 58.100 -0.183 0.000 1.075 175 Y CB 1.219 39.464 38.460 -0.357 0.000 1.214 175 Y HN 0.147 nan 8.280 nan 0.000 0.455 176 L N 3.520 124.630 121.223 -0.188 0.000 2.334 176 L HA 0.471 4.815 4.340 0.006 0.000 0.275 176 L C -1.348 175.105 176.870 -0.696 0.000 1.036 176 L CA -0.909 53.735 54.840 -0.326 0.000 0.807 176 L CB 1.095 42.982 42.059 -0.287 0.000 1.231 176 L HN 0.495 nan 8.230 nan 0.000 0.438 177 Y N 1.597 121.569 120.300 -0.547 0.000 2.326 177 Y HA 0.435 4.988 4.550 0.006 0.000 0.329 177 Y C -0.700 174.792 175.900 -0.679 0.000 0.973 177 Y CA -0.553 57.217 58.100 -0.551 0.000 1.162 177 Y CB 1.332 39.556 38.460 -0.394 0.000 1.147 177 Y HN 0.248 nan 8.280 nan 0.000 0.456 178 F N 2.070 121.901 119.950 -0.199 0.000 2.385 178 F HA 0.657 5.187 4.527 0.005 0.000 0.360 178 F C 0.848 176.685 175.800 0.062 0.000 1.122 178 F CA -0.817 57.046 58.000 -0.228 0.000 1.090 178 F CB 1.365 40.050 39.000 -0.525 0.000 1.150 178 F HN 0.579 nan 8.300 nan 0.000 0.472 179 G N 3.825 112.869 108.800 0.406 0.000 2.434 179 G HA2 0.715 4.679 3.960 0.006 0.000 0.330 179 G HA3 0.715 4.679 3.960 0.006 0.000 0.330 179 G C -0.825 174.453 174.900 0.630 0.000 1.155 179 G CA -0.894 44.514 45.100 0.513 0.000 0.917 179 G HN 0.658 nan 8.290 nan 0.000 0.493 180 M N 0.276 120.162 119.600 0.476 0.000 2.775 180 M HA 0.572 5.056 4.480 0.006 0.000 0.296 180 M C -0.350 176.129 176.300 0.297 0.000 1.248 180 M CA -1.245 54.285 55.300 0.383 0.000 0.800 180 M CB 2.156 34.881 32.600 0.208 0.000 1.765 180 M HN 0.621 nan 8.290 nan 0.000 0.472 181 W N 2.480 123.881 121.300 0.168 0.000 2.295 181 W HA 0.073 4.737 4.660 0.007 0.000 0.335 181 W C 0.053 176.630 176.519 0.096 0.000 1.351 181 W CA 0.742 58.170 57.345 0.138 0.000 1.273 181 W CB 0.498 30.037 29.460 0.131 0.000 1.214 181 W HN 1.021 nan 8.180 nan 0.000 0.563 182 K N 2.136 122.033 120.400 -0.838 0.000 3.512 182 K HA -0.209 4.115 4.320 0.006 0.000 0.309 182 K C 0.250 176.586 176.600 -0.440 0.000 1.350 182 K CA 1.362 57.014 56.287 -1.058 0.000 0.960 182 K CB -1.620 29.974 32.500 -1.509 0.000 1.290 182 K HN 0.667 nan 8.250 nan 0.000 0.454 183 T N -0.911 113.462 114.554 -0.301 0.000 2.919 183 T HA 0.501 4.855 4.350 0.006 0.000 0.302 183 T C 0.123 174.601 174.700 -0.371 0.000 1.031 183 T CA -0.389 61.499 62.100 -0.354 0.000 1.127 183 T CB 1.747 70.291 68.868 -0.541 0.000 0.952 183 T HN 0.139 nan 8.240 nan 0.000 0.540 184 S N 1.651 117.171 115.700 -0.301 0.000 2.548 184 S HA 0.695 5.168 4.470 0.006 0.000 0.286 184 S C -0.879 173.715 174.600 -0.009 0.000 1.098 184 S CA -0.996 57.096 58.200 -0.179 0.000 0.930 184 S CB 0.854 63.979 63.200 -0.124 0.000 1.070 184 S HN 0.755 nan 8.310 nan 0.000 0.480 185 F N 0.604 120.451 119.950 -0.172 0.000 2.426 185 F HA 0.893 5.424 4.527 0.005 0.000 0.348 185 F C 0.209 175.947 175.800 -0.104 0.000 1.124 185 F CA -1.561 56.369 58.000 -0.116 0.000 1.008 185 F CB 0.054 38.968 39.000 -0.142 0.000 1.139 185 F HN 0.617 nan 8.300 nan 0.000 0.452 186 A N 3.070 125.911 122.820 0.035 0.000 2.386 186 A HA 0.258 4.582 4.320 0.006 0.000 0.246 186 A C -0.646 177.010 177.584 0.120 0.000 1.089 186 A CA -0.571 51.485 52.037 0.032 0.000 0.790 186 A CB 0.143 19.188 19.000 0.075 0.000 1.042 186 A HN 0.869 nan 8.150 nan 0.000 0.497 187 W N 1.978 123.377 121.300 0.164 0.000 2.347 187 W HA 0.382 5.045 4.660 0.005 0.000 0.333 187 W C 0.877 177.564 176.519 0.279 0.000 1.383 187 W CA 1.773 59.227 57.345 0.182 0.000 1.283 187 W CB 0.259 29.756 29.460 0.061 0.000 1.253 187 W HN 0.808 nan 8.180 nan 0.000 0.563 188 H N 0.382 119.674 119.070 0.369 0.000 3.043 188 H HA 0.327 4.887 4.556 0.006 0.000 0.317 188 H C -0.806 174.419 175.328 -0.172 0.000 1.321 188 H CA -0.755 55.386 56.048 0.154 0.000 1.243 188 H CB 0.548 30.316 29.762 0.009 0.000 1.924 188 H HN 0.298 nan 8.280 nan 0.000 0.527 189 T N -0.315 113.993 114.554 -0.408 0.000 2.923 189 T HA 0.377 4.730 4.350 0.006 0.000 0.281 189 T C 0.115 174.812 174.700 -0.005 0.000 0.995 189 T CA -0.919 60.951 62.100 -0.384 0.000 0.985 189 T CB 1.813 70.395 68.868 -0.476 0.000 1.114 189 T HN 0.524 nan 8.240 nan 0.000 0.548 190 E N 1.140 121.375 120.200 0.058 0.000 2.371 190 E HA 0.172 4.525 4.350 0.006 0.000 0.257 190 E C -0.159 176.507 176.600 0.110 0.000 1.134 190 E CA -0.441 56.038 56.400 0.132 0.000 0.919 190 E CB 0.310 30.044 29.700 0.058 0.000 1.025 190 E HN 0.610 nan 8.360 nan 0.000 0.438 191 D N 2.210 122.673 120.400 0.105 0.000 2.525 191 D HA -0.091 4.553 4.640 0.006 0.000 0.235 191 D C 0.981 177.353 176.300 0.119 0.000 1.137 191 D CA 0.572 54.633 54.000 0.103 0.000 0.868 191 D CB 0.391 41.237 40.800 0.077 0.000 1.180 191 D HN 0.280 nan 8.370 nan 0.000 0.465 192 M N 1.262 120.967 119.600 0.175 0.000 2.811 192 M HA -0.262 4.221 4.480 0.006 0.000 0.183 192 M C -0.218 176.309 176.300 0.379 0.000 0.618 192 M CA 0.718 56.185 55.300 0.279 0.000 0.633 192 M CB -1.860 30.965 32.600 0.375 0.000 2.305 192 M HN 0.510 nan 8.290 nan 0.000 0.472 193 D N -0.257 120.293 120.400 0.250 0.000 2.751 193 D HA -0.183 4.461 4.640 0.006 0.000 0.233 193 D C 0.279 176.709 176.300 0.217 0.000 1.149 193 D CA 0.837 54.975 54.000 0.229 0.000 0.682 193 D CB -1.284 39.694 40.800 0.296 0.000 1.068 193 D HN 0.526 nan 8.370 nan 0.000 0.429 194 L N -0.742 120.502 121.223 0.036 0.000 2.470 194 L HA 0.193 4.537 4.340 0.006 0.000 0.243 194 L C 1.136 177.805 176.870 -0.336 0.000 1.227 194 L CA -0.423 54.213 54.840 -0.340 0.000 0.824 194 L CB 0.177 41.925 42.059 -0.519 0.000 1.175 194 L HN -0.065 nan 8.230 nan 0.000 0.503 195 Y N -0.646 119.247 120.300 -0.678 0.000 2.300 195 Y HA 0.314 4.867 4.550 0.006 0.000 0.328 195 Y C 0.619 176.116 175.900 -0.671 0.000 1.270 195 Y CA -0.520 57.076 58.100 -0.839 0.000 1.352 195 Y CB 1.044 38.477 38.460 -1.713 0.000 1.286 195 Y HN 0.495 nan 8.280 nan 0.000 0.536 196 S N 1.892 117.458 115.700 -0.224 0.000 2.599 196 S HA 0.767 5.241 4.470 0.006 0.000 0.294 196 S C -1.136 173.598 174.600 0.223 0.000 1.094 196 S CA -0.908 57.300 58.200 0.013 0.000 0.931 196 S CB 2.024 65.257 63.200 0.055 0.000 1.093 196 S HN 0.675 nan 8.310 nan 0.000 0.488 197 I N 1.603 122.352 120.570 0.298 0.000 2.509 197 I HA 0.544 4.717 4.170 0.006 0.000 0.293 197 I C -1.469 174.801 176.117 0.255 0.000 1.020 197 I CA -0.625 60.849 61.300 0.290 0.000 1.088 197 I CB 1.719 39.837 38.000 0.197 0.000 1.267 197 I HN 0.834 nan 8.210 nan 0.000 0.430 198 N N 6.367 125.238 118.700 0.286 0.000 2.430 198 N HA 0.215 4.958 4.740 0.006 0.000 0.290 198 N C -2.187 173.460 175.510 0.228 0.000 1.063 198 N CA -0.322 52.869 53.050 0.235 0.000 0.883 198 N CB 1.823 40.453 38.487 0.238 0.000 1.465 198 N HN 0.571 nan 8.380 nan 0.000 0.493 199 Y N 3.850 124.139 120.300 -0.018 0.000 2.331 199 Y HA 0.457 5.010 4.550 0.006 0.000 0.338 199 Y C -0.860 174.816 175.900 -0.373 0.000 0.992 199 Y CA -0.907 56.962 58.100 -0.384 0.000 1.121 199 Y CB 0.964 39.080 38.460 -0.574 0.000 1.184 199 Y HN 0.445 nan 8.280 nan 0.000 0.469 200 L N 7.446 128.098 121.223 -0.951 0.000 2.334 200 L HA 0.212 4.555 4.340 0.006 0.000 0.286 200 L C 1.015 177.279 176.870 -1.009 0.000 1.108 200 L CA 0.410 54.801 54.840 -0.748 0.000 0.875 200 L CB -0.316 41.451 42.059 -0.486 0.000 1.246 200 L HN 0.815 nan 8.230 nan 0.000 0.439 201 H N 5.000 123.665 119.070 -0.674 0.000 2.353 201 H HA -0.008 4.552 4.556 0.006 0.000 0.300 201 H C -0.096 174.992 175.328 -0.399 0.000 1.090 201 H CA 1.785 57.581 56.048 -0.420 0.000 1.327 201 H CB 0.172 29.721 29.762 -0.356 0.000 1.383 201 H HN 0.591 nan 8.280 nan 0.000 0.508 202 F N -3.282 116.459 119.950 -0.349 0.000 2.842 202 F HA 0.492 5.022 4.527 0.006 0.000 0.319 202 F C 0.205 175.847 175.800 -0.264 0.000 1.159 202 F CA -0.431 57.380 58.000 -0.315 0.000 0.902 202 F CB 0.715 39.478 39.000 -0.394 0.000 1.311 202 F HN 0.281 nan 8.300 nan 0.000 0.453 203 G N 0.757 109.648 108.800 0.152 0.000 2.500 203 G HA2 0.220 4.184 3.960 0.006 0.000 0.209 203 G HA3 0.220 4.184 3.960 0.006 0.000 0.209 203 G C -1.330 173.589 174.900 0.032 0.000 1.283 203 G CA -0.490 44.665 45.100 0.092 0.000 0.960 203 G HN 0.871 nan 8.290 nan 0.000 0.528 204 E N 1.162 121.398 120.200 0.060 0.000 2.371 204 E HA 0.498 4.852 4.350 0.006 0.000 0.257 204 E C -1.930 174.629 176.600 -0.069 0.000 1.134 204 E CA -1.398 55.043 56.400 0.067 0.000 0.919 204 E CB 0.082 29.905 29.700 0.206 0.000 1.025 204 E HN 0.310 nan 8.360 nan 0.000 0.438 205 P HA 0.117 nan 4.420 nan 0.000 0.273 205 P C -0.558 176.481 177.300 -0.435 0.000 1.250 205 P CA -0.055 62.775 63.100 -0.451 0.000 0.793 205 P CB 0.516 31.747 31.700 -0.781 0.000 1.011 206 K N 0.746 120.961 120.400 -0.308 0.000 2.323 206 K HA 0.453 4.777 4.320 0.006 0.000 0.259 206 K C -0.888 175.588 176.600 -0.206 0.000 0.947 206 K CA -0.362 55.795 56.287 -0.216 0.000 0.819 206 K CB 0.728 33.172 32.500 -0.093 0.000 1.109 206 K HN 0.311 nan 8.250 nan 0.000 0.429 207 S N 2.867 118.300 115.700 -0.446 0.000 2.525 207 S HA 0.501 4.975 4.470 0.006 0.000 0.290 207 S C -1.416 172.875 174.600 -0.514 0.000 1.152 207 S CA -0.603 57.331 58.200 -0.443 0.000 1.072 207 S CB 0.464 63.295 63.200 -0.615 0.000 1.027 207 S HN 0.444 nan 8.310 nan 0.000 0.500 208 W N 1.531 122.589 121.300 -0.404 0.000 2.844 208 W HA 0.595 5.259 4.660 0.007 0.000 0.340 208 W C -1.159 175.142 176.519 -0.364 0.000 1.093 208 W CA -0.663 56.544 57.345 -0.229 0.000 1.212 208 W CB 0.721 30.177 29.460 -0.005 0.000 1.422 208 W HN 0.548 nan 8.180 nan 0.000 0.515 209 Y N 1.094 121.534 120.300 0.232 0.000 2.509 209 Y HA 0.654 5.207 4.550 0.006 0.000 0.341 209 Y C 0.263 176.402 175.900 0.400 0.000 1.038 209 Y CA -1.055 57.246 58.100 0.335 0.000 1.089 209 Y CB 2.515 41.133 38.460 0.263 0.000 1.241 209 Y HN 0.234 nan 8.280 nan 0.000 0.468 210 S N 1.213 117.358 115.700 0.742 0.000 2.572 210 S HA 0.667 5.140 4.470 0.006 0.000 0.274 210 S C -1.794 173.196 174.600 0.650 0.000 1.150 210 S CA -0.610 57.987 58.200 0.662 0.000 0.944 210 S CB 0.903 64.364 63.200 0.435 0.000 1.071 210 S HN 0.396 nan 8.310 nan 0.000 0.479 211 V N 5.938 126.206 119.914 0.590 0.000 2.427 211 V HA 0.484 4.607 4.120 0.006 0.000 0.286 211 V C -2.248 174.007 176.094 0.268 0.000 1.034 211 V CA -2.077 60.445 62.300 0.371 0.000 0.893 211 V CB 1.419 33.361 31.823 0.198 0.000 0.982 211 V HN 0.715 nan 8.190 nan 0.000 0.452 212 P HA 0.105 nan 4.420 nan 0.000 0.265 212 P C -2.067 175.260 177.300 0.044 0.000 1.193 212 P CA -0.932 62.246 63.100 0.130 0.000 0.765 212 P CB 0.099 31.899 31.700 0.166 0.000 0.823 213 P HA -0.242 nan 4.420 nan 0.000 0.217 213 P C 1.232 178.346 177.300 -0.310 0.000 1.148 213 P CA 1.592 64.622 63.100 -0.115 0.000 0.834 213 P CB -0.308 31.370 31.700 -0.038 0.000 0.783 214 E N -1.702 118.336 120.200 -0.271 0.000 2.347 214 E HA -0.181 4.172 4.350 0.006 0.000 0.196 214 E C 0.828 177.169 176.600 -0.431 0.000 1.008 214 E CA 0.930 57.152 56.400 -0.296 0.000 0.852 214 E CB -0.698 28.843 29.700 -0.264 0.000 0.783 214 E HN 0.441 nan 8.360 nan 0.000 0.505 215 H N -0.207 118.885 119.070 0.037 0.000 2.592 215 H HA 0.239 4.799 4.556 0.006 0.000 0.279 215 H C 1.711 177.058 175.328 0.032 0.000 1.089 215 H CA 0.396 56.469 56.048 0.042 0.000 1.150 215 H CB 0.890 30.672 29.762 0.033 0.000 1.575 215 H HN 0.304 nan 8.280 nan 0.000 0.547 216 G N 1.770 110.633 108.800 0.104 0.000 2.446 216 G HA2 -0.248 3.715 3.960 0.006 0.000 0.217 216 G HA3 -0.248 3.715 3.960 0.006 0.000 0.217 216 G C 1.843 176.829 174.900 0.143 0.000 1.168 216 G CA 0.307 45.445 45.100 0.063 0.000 0.771 216 G HN 0.160 nan 8.290 nan 0.000 0.551 217 K N 0.327 120.904 120.400 0.296 0.000 2.103 217 K HA -0.054 4.269 4.320 0.006 0.000 0.207 217 K C 2.473 179.112 176.600 0.066 0.000 1.048 217 K CA 0.858 57.270 56.287 0.210 0.000 0.930 217 K CB -0.341 32.270 32.500 0.185 0.000 0.716 217 K HN 0.262 nan 8.250 nan 0.000 0.444 218 R N 0.501 121.034 120.500 0.055 0.000 2.081 218 R HA -0.118 4.226 4.340 0.006 0.000 0.235 218 R C 2.339 178.574 176.300 -0.109 0.000 1.131 218 R CA 1.028 57.126 56.100 -0.003 0.000 0.960 218 R CB -0.336 29.997 30.300 0.054 0.000 0.856 218 R HN 0.056 nan 8.270 nan 0.000 0.436 219 L N 1.329 122.451 121.223 -0.168 0.000 2.083 219 L HA -0.150 4.194 4.340 0.006 0.000 0.209 219 L C 1.584 178.232 176.870 -0.370 0.000 1.083 219 L CA 1.847 56.479 54.840 -0.345 0.000 0.752 219 L CB -0.268 41.469 42.059 -0.537 0.000 0.899 219 L HN 0.173 nan 8.230 nan 0.000 0.433 220 E N -0.713 119.313 120.200 -0.289 0.000 2.077 220 E HA -0.265 4.088 4.350 0.006 0.000 0.193 220 E C 2.282 178.812 176.600 -0.118 0.000 0.989 220 E CA 1.147 57.430 56.400 -0.196 0.000 0.800 220 E CB -0.233 29.443 29.700 -0.040 0.000 0.746 220 E HN 0.446 nan 8.360 nan 0.000 0.452 221 R N 0.840 121.274 120.500 -0.109 0.000 2.091 221 R HA -0.177 4.167 4.340 0.006 0.000 0.238 221 R C 2.351 178.513 176.300 -0.231 0.000 1.136 221 R CA 1.060 57.091 56.100 -0.115 0.000 0.959 221 R CB -0.197 30.050 30.300 -0.088 0.000 0.856 221 R HN 0.143 nan 8.270 nan 0.000 0.437 222 L N 0.553 121.575 121.223 -0.335 0.000 2.044 222 L HA 0.000 4.344 4.340 0.006 0.000 0.205 222 L C 2.403 178.813 176.870 -0.766 0.000 1.075 222 L CA 1.976 56.429 54.840 -0.646 0.000 0.747 222 L CB -0.536 41.176 42.059 -0.578 0.000 0.903 222 L HN 0.263 nan 8.230 nan 0.000 0.435 223 A N -0.057 122.567 122.820 -0.327 0.000 1.892 223 A HA -0.299 4.024 4.320 0.006 0.000 0.218 223 A C 2.567 180.314 177.584 0.273 0.000 1.188 223 A CA 2.957 55.043 52.037 0.083 0.000 0.631 223 A CB -1.187 17.860 19.000 0.079 0.000 0.822 223 A HN 0.439 nan 8.150 nan 0.000 0.447 224 K N -1.012 119.484 120.400 0.159 0.000 2.103 224 K HA -0.034 4.289 4.320 0.006 0.000 0.207 224 K C 2.352 178.923 176.600 -0.048 0.000 1.048 224 K CA 2.062 58.435 56.287 0.143 0.000 0.930 224 K CB -1.817 30.740 32.500 0.095 0.000 0.716 224 K HN 0.750 nan 8.250 nan 0.000 0.444 225 G N -0.429 108.238 108.800 -0.222 0.000 2.408 225 G HA2 0.019 3.982 3.960 0.006 0.000 0.217 225 G HA3 0.019 3.982 3.960 0.006 0.000 0.217 225 G C 1.538 176.289 174.900 -0.248 0.000 1.150 225 G CA 0.790 45.718 45.100 -0.287 0.000 0.776 225 G HN 0.436 nan 8.290 nan 0.000 0.542 226 F N 0.056 119.821 119.950 -0.309 0.000 2.259 226 F HA 0.300 4.831 4.527 0.005 0.000 0.298 226 F C 0.723 176.039 175.800 -0.807 0.000 1.088 226 F CA -0.441 57.192 58.000 -0.611 0.000 1.358 226 F CB -0.339 38.161 39.000 -0.832 0.000 1.040 226 F HN 0.013 nan 8.300 nan 0.000 0.505 227 F N 0.743 120.720 119.950 0.046 0.000 2.523 227 F HA 0.356 4.887 4.527 0.006 0.000 0.322 227 F C -1.749 173.898 175.800 -0.255 0.000 1.361 227 F CA -2.040 55.889 58.000 -0.120 0.000 1.151 227 F CB 0.211 39.097 39.000 -0.190 0.000 1.391 227 F HN -0.235 nan 8.300 nan 0.000 0.566 228 P HA -0.071 nan 4.420 nan 0.000 0.221 228 P C 1.722 178.968 177.300 -0.090 0.000 1.150 228 P CA 1.162 64.213 63.100 -0.081 0.000 0.800 228 P CB 0.339 32.003 31.700 -0.060 0.000 0.787 229 G N 0.410 109.168 108.800 -0.069 0.000 2.404 229 G HA2 -0.203 3.761 3.960 0.006 0.000 0.215 229 G HA3 -0.203 3.761 3.960 0.006 0.000 0.215 229 G C 1.725 176.561 174.900 -0.107 0.000 1.174 229 G CA 0.883 45.950 45.100 -0.056 0.000 0.780 229 G HN 0.217 nan 8.290 nan 0.000 0.537 230 S N 1.228 116.800 115.700 -0.213 0.000 2.383 230 S HA -0.053 4.420 4.470 0.006 0.000 0.229 230 S C 2.731 177.071 174.600 -0.434 0.000 1.030 230 S CA 1.282 59.266 58.200 -0.361 0.000 1.002 230 S CB -0.360 62.431 63.200 -0.683 0.000 0.829 230 S HN 0.588 nan 8.310 nan 0.000 0.467 231 A N 1.233 123.737 122.820 -0.526 0.000 1.898 231 A HA -0.034 4.289 4.320 0.006 0.000 0.216 231 A C 2.361 179.934 177.584 -0.018 0.000 1.181 231 A CA 1.820 53.753 52.037 -0.173 0.000 0.620 231 A CB -1.388 17.570 19.000 -0.069 0.000 0.819 231 A HN 0.568 nan 8.150 nan 0.000 0.442 232 Q N -0.446 119.329 119.800 -0.042 0.000 2.291 232 Q HA -0.091 4.252 4.340 0.006 0.000 0.206 232 Q C 2.121 178.134 176.000 0.021 0.000 0.976 232 Q CA 2.338 58.139 55.803 -0.002 0.000 0.875 232 Q CB -1.087 27.645 28.738 -0.010 0.000 0.927 232 Q HN 1.180 nan 8.270 nan 0.000 0.450 233 S N -3.142 112.573 115.700 0.025 0.000 2.540 233 S HA 0.347 4.820 4.470 0.006 0.000 0.222 233 S C 0.287 174.950 174.600 0.105 0.000 1.008 233 S CA 0.194 58.428 58.200 0.057 0.000 0.939 233 S CB 0.066 63.298 63.200 0.052 0.000 0.865 233 S HN 0.952 nan 8.310 nan 0.000 0.499 234 C N 2.653 122.029 119.300 0.127 0.000 2.817 234 C HA 0.414 4.877 4.460 0.006 0.000 0.385 234 C C 1.350 176.452 174.990 0.187 0.000 1.050 234 C CA -0.408 58.714 59.018 0.174 0.000 1.245 234 C CB 0.838 28.737 27.740 0.264 0.000 1.706 234 C HN 0.675 nan 8.230 nan 0.000 0.488 235 E N 3.812 124.101 120.200 0.148 0.000 2.065 235 E HA -0.216 4.137 4.350 0.006 0.000 0.201 235 E C 1.212 177.905 176.600 0.154 0.000 1.016 235 E CA 1.859 58.347 56.400 0.146 0.000 0.818 235 E CB -0.135 29.627 29.700 0.104 0.000 0.749 235 E HN 0.818 nan 8.360 nan 0.000 0.453 236 A N 1.098 123.982 122.820 0.106 0.000 3.105 236 A HA 0.274 4.598 4.320 0.006 0.000 0.272 236 A C 1.094 178.597 177.584 -0.134 0.000 1.466 236 A CA -0.454 51.600 52.037 0.029 0.000 1.101 236 A CB -1.253 17.791 19.000 0.072 0.000 1.065 236 A HN 0.480 nan 8.150 nan 0.000 0.643 237 F N -1.548 118.255 119.950 -0.244 0.000 2.333 237 F HA -0.081 4.449 4.527 0.006 0.000 0.300 237 F C 1.219 176.740 175.800 -0.465 0.000 1.083 237 F CA 0.879 58.488 58.000 -0.651 0.000 1.395 237 F CB -0.535 38.257 39.000 -0.348 0.000 1.056 237 F HN 0.226 nan 8.300 nan 0.000 0.529 238 L N 0.526 121.156 121.223 -0.988 0.000 2.265 238 L HA -0.112 4.232 4.340 0.006 0.000 0.215 238 L C 2.535 179.330 176.870 -0.125 0.000 1.117 238 L CA 1.017 55.543 54.840 -0.523 0.000 0.782 238 L CB -0.639 41.204 42.059 -0.359 0.000 0.914 238 L HN 0.179 nan 8.230 nan 0.000 0.441 239 R N -0.763 119.676 120.500 -0.100 0.000 2.237 239 R HA -0.111 4.233 4.340 0.006 0.000 0.219 239 R C 1.778 178.179 176.300 0.168 0.000 1.080 239 R CA 0.738 56.880 56.100 0.069 0.000 0.995 239 R CB -0.364 30.001 30.300 0.109 0.000 0.875 239 R HN 0.610 nan 8.270 nan 0.000 0.462 240 H N 0.631 119.735 119.070 0.056 0.000 2.521 240 H HA 0.033 4.593 4.556 0.007 0.000 0.286 240 H C 0.230 175.567 175.328 0.016 0.000 1.034 240 H CA 0.095 56.171 56.048 0.047 0.000 1.278 240 H CB 0.128 29.929 29.762 0.064 0.000 1.386 240 H HN -0.022 nan 8.280 nan 0.000 0.567 241 K N -0.561 119.910 120.400 0.118 0.000 3.125 241 K HA -0.216 4.108 4.320 0.006 0.000 0.268 241 K C 0.116 176.737 176.600 0.035 0.000 1.078 241 K CA 0.644 56.962 56.287 0.051 0.000 0.775 241 K CB -1.193 31.295 32.500 -0.021 0.000 1.253 241 K HN 0.421 nan 8.250 nan 0.000 0.486 242 M N -0.798 118.819 119.600 0.027 0.000 2.306 242 M HA 0.034 4.517 4.480 0.006 0.000 0.292 242 M C -0.072 176.195 176.300 -0.056 0.000 1.018 242 M CA 0.279 55.548 55.300 -0.052 0.000 1.007 242 M CB 1.193 33.714 32.600 -0.131 0.000 1.510 242 M HN -0.007 nan 8.290 nan 0.000 0.537 243 T N 2.663 117.217 114.554 0.000 0.000 2.756 243 T HA 0.615 4.968 4.350 0.006 0.000 0.290 243 T C -0.477 174.353 174.700 0.216 0.000 0.985 243 T CA -0.280 61.813 62.100 -0.011 0.000 0.955 243 T CB 1.149 69.978 68.868 -0.064 0.000 0.930 243 T HN 0.108 nan 8.240 nan 0.000 0.451 244 L N 4.682 126.092 121.223 0.311 0.000 2.346 244 L HA 0.689 5.032 4.340 0.006 0.000 0.276 244 L C -0.574 176.667 176.870 0.619 0.000 1.006 244 L CA -0.971 54.168 54.840 0.499 0.000 0.817 244 L CB 1.671 43.989 42.059 0.433 0.000 1.272 244 L HN 0.511 nan 8.230 nan 0.000 0.421 245 I N 1.689 122.655 120.570 0.660 0.000 2.512 245 I HA 0.221 4.394 4.170 0.006 0.000 0.287 245 I C 0.249 176.376 176.117 0.016 0.000 1.069 245 I CA -0.426 61.051 61.300 0.297 0.000 1.056 245 I CB 2.376 40.434 38.000 0.096 0.000 1.229 245 I HN 0.670 nan 8.210 nan 0.000 0.429 246 S N 6.506 121.903 115.700 -0.504 0.000 2.584 246 S HA 0.289 4.762 4.470 0.006 0.000 0.270 246 S C -1.564 172.546 174.600 -0.817 0.000 1.346 246 S CA -0.816 56.601 58.200 -1.305 0.000 1.018 246 S CB 0.699 63.086 63.200 -1.356 0.000 0.899 246 S HN 0.519 nan 8.310 nan 0.000 0.542 247 P HA -0.056 nan 4.420 nan 0.000 0.221 247 P C 1.561 178.615 177.300 -0.410 0.000 1.150 247 P CA 0.812 63.430 63.100 -0.804 0.000 0.800 247 P CB -0.074 31.323 31.700 -0.505 0.000 0.787 248 L N -1.486 119.542 121.223 -0.325 0.000 2.083 248 L HA -0.137 4.207 4.340 0.006 0.000 0.209 248 L C 2.781 179.561 176.870 -0.150 0.000 1.083 248 L CA 1.278 56.020 54.840 -0.164 0.000 0.752 248 L CB -0.722 41.244 42.059 -0.155 0.000 0.899 248 L HN -0.039 nan 8.230 nan 0.000 0.433 249 M N -0.707 118.762 119.600 -0.218 0.000 2.200 249 M HA -0.151 4.333 4.480 0.006 0.000 0.265 249 M C 2.330 178.641 176.300 0.018 0.000 1.066 249 M CA 1.587 56.828 55.300 -0.098 0.000 1.127 249 M CB -0.677 31.802 32.600 -0.202 0.000 1.379 249 M HN 0.256 nan 8.290 nan 0.000 0.420 250 L N -0.486 120.649 121.223 -0.148 0.000 2.046 250 L HA -0.255 4.089 4.340 0.006 0.000 0.208 250 L C 2.555 179.463 176.870 0.063 0.000 1.077 250 L CA 1.275 56.044 54.840 -0.118 0.000 0.747 250 L CB -0.654 41.131 42.059 -0.457 0.000 0.896 250 L HN 0.310 nan 8.230 nan 0.000 0.432 251 K N 0.275 120.735 120.400 0.100 0.000 2.032 251 K HA -0.240 4.084 4.320 0.006 0.000 0.209 251 K C 2.198 178.821 176.600 0.038 0.000 1.048 251 K CA 1.500 57.882 56.287 0.159 0.000 0.927 251 K CB -0.060 32.536 32.500 0.160 0.000 0.712 251 K HN 0.146 nan 8.250 nan 0.000 0.441 252 K N -0.465 119.919 120.400 -0.028 0.000 2.211 252 K HA -0.157 4.166 4.320 0.006 0.000 0.204 252 K C 0.765 177.148 176.600 -0.361 0.000 1.047 252 K CA 1.384 57.547 56.287 -0.205 0.000 0.935 252 K CB 0.097 32.434 32.500 -0.271 0.000 0.728 252 K HN 0.201 nan 8.250 nan 0.000 0.452 253 Y N -0.848 119.459 120.300 0.011 0.000 2.660 253 Y HA 0.225 4.779 4.550 0.006 0.000 0.254 253 Y C 0.848 176.739 175.900 -0.015 0.000 1.176 253 Y CA 0.026 58.131 58.100 0.008 0.000 1.195 253 Y CB 1.356 39.841 38.460 0.040 0.000 1.190 253 Y HN 0.153 nan 8.280 nan 0.000 0.535 254 G N 0.991 109.841 108.800 0.084 0.000 2.176 254 G HA2 -0.257 3.707 3.960 0.006 0.000 0.252 254 G HA3 -0.257 3.707 3.960 0.006 0.000 0.252 254 G C -0.185 174.730 174.900 0.024 0.000 1.024 254 G CA -0.123 45.001 45.100 0.040 0.000 0.755 254 G HN 0.181 nan 8.290 nan 0.000 0.507 255 I N 1.122 121.729 120.570 0.062 0.000 2.337 255 I HA 0.263 4.437 4.170 0.006 0.000 0.291 255 I C -1.825 174.376 176.117 0.140 0.000 1.046 255 I CA -2.884 58.438 61.300 0.036 0.000 1.324 255 I CB 0.562 38.550 38.000 -0.021 0.000 1.409 255 I HN -0.118 nan 8.210 nan 0.000 0.494 256 P HA 0.279 nan 4.420 nan 0.000 0.271 256 P C -0.821 176.628 177.300 0.248 0.000 1.216 256 P CA 0.205 63.328 63.100 0.038 0.000 0.771 256 P CB 0.400 32.013 31.700 -0.145 0.000 0.864 257 F N -0.368 119.639 119.950 0.094 0.000 2.686 257 F HA 0.759 5.289 4.527 0.006 0.000 0.311 257 F C -1.452 174.474 175.800 0.210 0.000 1.128 257 F CA -1.032 57.085 58.000 0.195 0.000 0.946 257 F CB 1.437 40.590 39.000 0.255 0.000 1.336 257 F HN 0.083 nan 8.300 nan 0.000 0.457 258 D N 0.533 121.127 120.400 0.324 0.000 2.531 258 D HA 0.526 5.170 4.640 0.006 0.000 0.244 258 D C -1.634 174.917 176.300 0.418 0.000 1.090 258 D CA -0.511 53.600 54.000 0.185 0.000 0.989 258 D CB 2.781 43.654 40.800 0.122 0.000 1.433 258 D HN 0.704 nan 8.370 nan 0.000 0.492 259 K N 0.133 120.701 120.400 0.280 0.000 2.375 259 K HA 0.736 5.059 4.320 0.006 0.000 0.249 259 K C -1.365 175.283 176.600 0.079 0.000 0.942 259 K CA -1.068 55.359 56.287 0.234 0.000 0.806 259 K CB 3.072 35.752 32.500 0.299 0.000 1.227 259 K HN 0.119 nan 8.250 nan 0.000 0.430 260 V N 1.128 121.044 119.914 0.002 0.000 3.000 260 V HA 0.332 4.455 4.120 0.006 0.000 0.300 260 V C -1.592 174.436 176.094 -0.109 0.000 1.251 260 V CA -0.361 61.899 62.300 -0.068 0.000 0.972 260 V CB 2.565 34.347 31.823 -0.069 0.000 1.065 260 V HN 0.833 nan 8.190 nan 0.000 0.431 261 T N 5.824 120.251 114.554 -0.213 0.000 2.749 261 T HA 0.369 4.723 4.350 0.006 0.000 0.287 261 T C -0.471 174.140 174.700 -0.148 0.000 0.970 261 T CA -0.015 61.946 62.100 -0.232 0.000 0.980 261 T CB 1.100 69.712 68.868 -0.427 0.000 0.924 261 T HN 0.780 nan 8.240 nan 0.000 0.456 262 Q N 3.300 123.061 119.800 -0.064 0.000 2.267 262 Q HA 0.228 4.572 4.340 0.006 0.000 0.255 262 Q C -0.433 175.476 176.000 -0.151 0.000 0.923 262 Q CA -0.360 55.388 55.803 -0.091 0.000 0.925 262 Q CB 0.761 29.519 28.738 0.033 0.000 1.195 262 Q HN 0.577 nan 8.270 nan 0.000 0.417 263 E N 1.401 121.505 120.200 -0.160 0.000 2.243 263 E HA 0.458 4.811 4.350 0.006 0.000 0.260 263 E C -0.858 175.621 176.600 -0.200 0.000 0.985 263 E CA -0.818 55.485 56.400 -0.160 0.000 0.858 263 E CB 1.440 31.074 29.700 -0.109 0.000 1.210 263 E HN 0.783 nan 8.360 nan 0.000 0.411 264 A N 0.085 122.798 122.820 -0.179 0.000 2.546 264 A HA 0.357 4.680 4.320 0.006 0.000 0.243 264 A C 1.136 178.582 177.584 -0.229 0.000 1.063 264 A CA 1.109 53.012 52.037 -0.224 0.000 0.757 264 A CB -0.623 18.310 19.000 -0.110 0.000 0.991 264 A HN 0.813 nan 8.150 nan 0.000 0.503 265 G N 1.564 110.120 108.800 -0.406 0.000 2.175 265 G HA2 -0.187 3.776 3.960 0.006 0.000 0.244 265 G HA3 -0.187 3.776 3.960 0.006 0.000 0.244 265 G C -0.058 174.715 174.900 -0.211 0.000 0.982 265 G CA 0.460 45.416 45.100 -0.241 0.000 0.641 265 G HN 0.888 nan 8.290 nan 0.000 0.527 266 E N -0.376 119.610 120.200 -0.357 0.000 2.191 266 E HA 0.624 4.978 4.350 0.006 0.000 0.274 266 E C -0.632 175.818 176.600 -0.251 0.000 0.948 266 E CA -0.861 55.415 56.400 -0.206 0.000 0.802 266 E CB 1.129 30.731 29.700 -0.163 0.000 1.137 266 E HN 0.155 nan 8.360 nan 0.000 0.397 267 F N 1.857 121.846 119.950 0.066 0.000 2.375 267 F HA 0.307 4.837 4.527 0.006 0.000 0.333 267 F C 0.471 176.271 175.800 -0.000 0.000 1.104 267 F CA -0.515 57.577 58.000 0.154 0.000 1.149 267 F CB 0.789 39.979 39.000 0.316 0.000 1.190 267 F HN 0.148 nan 8.300 nan 0.000 0.533 268 M N 4.365 124.035 119.600 0.115 0.000 2.456 268 M HA 0.445 4.928 4.480 0.006 0.000 0.324 268 M C -0.787 175.493 176.300 -0.034 0.000 1.124 268 M CA -0.650 54.549 55.300 -0.168 0.000 0.959 268 M CB 1.969 34.090 32.600 -0.799 0.000 1.692 268 M HN 0.285 nan 8.290 nan 0.000 0.444 269 I N 2.246 122.772 120.570 -0.074 0.000 2.378 269 I HA 0.369 4.543 4.170 0.006 0.000 0.291 269 I C 0.450 176.367 176.117 -0.333 0.000 0.992 269 I CA -0.370 60.856 61.300 -0.124 0.000 1.154 269 I CB 1.806 39.727 38.000 -0.132 0.000 1.315 269 I HN 0.681 nan 8.210 nan 0.000 0.448 270 T N 3.503 117.843 114.554 -0.356 0.000 2.895 270 T HA 0.704 5.057 4.350 0.006 0.000 0.283 270 T C -0.652 173.746 174.700 -0.503 0.000 1.014 270 T CA -0.361 61.525 62.100 -0.357 0.000 1.037 270 T CB 1.209 69.827 68.868 -0.417 0.000 1.006 270 T HN 0.160 nan 8.240 nan 0.000 0.468 271 F N 1.881 121.707 119.950 -0.205 0.000 2.483 271 F HA 0.547 5.078 4.527 0.006 0.000 0.329 271 F C -2.150 173.325 175.800 -0.542 0.000 1.064 271 F CA -2.789 54.936 58.000 -0.459 0.000 0.986 271 F CB 1.248 40.102 39.000 -0.243 0.000 1.218 271 F HN 0.376 nan 8.300 nan 0.000 0.484 272 P HA -0.108 nan 4.420 nan 0.000 0.260 272 P C -0.428 176.709 177.300 -0.272 0.000 1.172 272 P CA 0.876 63.607 63.100 -0.616 0.000 0.760 272 P CB -0.122 30.835 31.700 -1.239 0.000 0.773 273 Y N 1.673 121.846 120.300 -0.212 0.000 4.668 273 Y HA -0.229 4.324 4.550 0.006 0.000 0.234 273 Y C 0.669 176.499 175.900 -0.115 0.000 1.056 273 Y CA 1.330 59.361 58.100 -0.114 0.000 2.025 273 Y CB -1.731 36.802 38.460 0.122 0.000 1.613 273 Y HN 0.480 nan 8.280 nan 0.000 0.653 274 G N 1.181 109.909 108.800 -0.119 0.000 2.448 274 G HA2 0.350 4.314 3.960 0.006 0.000 0.309 274 G HA3 0.350 4.314 3.960 0.006 0.000 0.309 274 G C -0.619 174.327 174.900 0.077 0.000 1.027 274 G CA -0.343 44.759 45.100 0.003 0.000 1.104 274 G HN 0.331 nan 8.290 nan 0.000 0.428 275 Y N 3.654 123.996 120.300 0.071 0.000 2.526 275 Y HA 0.182 4.735 4.550 0.005 0.000 0.330 275 Y C 1.391 177.610 175.900 0.532 0.000 1.156 275 Y CA 0.446 58.670 58.100 0.207 0.000 1.419 275 Y CB 0.519 39.077 38.460 0.164 0.000 1.250 275 Y HN 0.667 nan 8.280 nan 0.000 0.540 276 H N 0.918 120.221 119.070 0.390 0.000 2.985 276 H HA 0.931 5.490 4.556 0.006 0.000 0.360 276 H C -1.590 173.601 175.328 -0.229 0.000 1.221 276 H CA -1.373 54.772 56.048 0.162 0.000 1.121 276 H CB 1.429 31.392 29.762 0.335 0.000 1.854 276 H HN 0.655 nan 8.280 nan 0.000 0.551 277 A N 0.033 122.533 122.820 -0.534 0.000 2.599 277 A HA 0.848 5.171 4.320 0.006 0.000 0.290 277 A C -0.469 176.416 177.584 -1.164 0.000 1.101 277 A CA -0.197 51.249 52.037 -0.984 0.000 0.674 277 A CB 1.666 19.585 19.000 -1.801 0.000 1.277 277 A HN 1.506 nan 8.150 nan 0.000 0.419 278 G N -1.338 106.397 108.800 -1.776 0.000 2.336 278 G HA2 0.702 4.665 3.960 0.006 0.000 0.286 278 G HA3 0.702 4.665 3.960 0.006 0.000 0.286 278 G C -1.297 172.942 174.900 -1.102 0.000 1.269 278 G CA 0.267 44.523 45.100 -1.408 0.000 0.873 278 G HN 2.187 nan 8.290 nan 0.000 0.494 279 F N -1.338 118.136 119.950 -0.793 0.000 2.693 279 F HA 0.733 5.264 4.527 0.006 0.000 0.309 279 F C -1.058 174.587 175.800 -0.259 0.000 1.129 279 F CA -1.575 56.062 58.000 -0.605 0.000 0.948 279 F CB 1.118 39.450 39.000 -1.113 0.000 1.315 279 F HN 0.387 nan 8.300 nan 0.000 0.447 280 N N 0.866 119.545 118.700 -0.034 0.000 2.498 280 N HA 0.218 4.962 4.740 0.006 0.000 0.287 280 N C 0.370 176.139 175.510 0.433 0.000 1.097 280 N CA -0.491 52.615 53.050 0.094 0.000 0.973 280 N CB 1.159 39.657 38.487 0.018 0.000 1.153 280 N HN 0.842 nan 8.380 nan 0.000 0.472 281 H N 0.233 119.463 119.070 0.266 0.000 2.436 281 H HA 0.102 4.662 4.556 0.006 0.000 0.294 281 H C 1.114 176.722 175.328 0.467 0.000 1.048 281 H CA 0.290 56.607 56.048 0.449 0.000 1.353 281 H CB 0.810 30.729 29.762 0.261 0.000 1.414 281 H HN 0.681 nan 8.280 nan 0.000 0.536 282 G N -0.056 109.029 108.800 0.475 0.000 2.435 282 G HA2 0.132 4.096 3.960 0.006 0.000 0.296 282 G HA3 0.132 4.096 3.960 0.006 0.000 0.296 282 G C -1.685 173.448 174.900 0.389 0.000 1.240 282 G CA -0.905 44.453 45.100 0.431 0.000 0.872 282 G HN 0.076 nan 8.290 nan 0.000 0.480 283 F N 3.167 123.282 119.950 0.275 0.000 2.571 283 F HA 0.434 4.965 4.527 0.005 0.000 0.390 283 F C 0.341 176.313 175.800 0.287 0.000 1.043 283 F CA -0.549 57.638 58.000 0.312 0.000 1.164 283 F CB -0.344 38.832 39.000 0.293 0.000 1.049 283 F HN 0.721 nan 8.300 nan 0.000 0.552 284 N N 4.654 123.081 118.700 -0.455 0.000 3.039 284 N HA 0.455 5.198 4.740 0.006 0.000 0.257 284 N C -1.956 173.094 175.510 -0.767 0.000 1.497 284 N CA -0.909 51.778 53.050 -0.604 0.000 0.861 284 N CB 1.474 39.784 38.487 -0.294 0.000 1.479 284 N HN 0.574 nan 8.380 nan 0.000 0.547 285 C N 0.448 119.117 119.300 -1.052 0.000 2.446 285 C HA 0.933 5.396 4.460 0.006 0.000 0.329 285 C C -0.784 173.802 174.990 -0.674 0.000 1.166 285 C CA -0.052 58.342 59.018 -1.040 0.000 1.341 285 C CB -0.325 26.475 27.740 -1.567 0.000 1.970 285 C HN 0.957 nan 8.230 nan 0.000 0.452 286 A N 4.376 126.957 122.820 -0.398 0.000 2.356 286 A HA 0.870 5.193 4.320 0.006 0.000 0.323 286 A C -0.987 176.633 177.584 0.060 0.000 1.119 286 A CA -0.423 51.520 52.037 -0.157 0.000 0.790 286 A CB 1.248 20.165 19.000 -0.138 0.000 1.273 286 A HN 0.908 nan 8.150 nan 0.000 0.452 287 E N 0.335 120.639 120.200 0.173 0.000 2.222 287 E HA 0.627 4.981 4.350 0.006 0.000 0.267 287 E C -1.146 175.623 176.600 0.282 0.000 0.884 287 E CA -0.330 56.247 56.400 0.294 0.000 0.764 287 E CB 1.651 31.636 29.700 0.475 0.000 1.169 287 E HN 0.574 nan 8.360 nan 0.000 0.413 288 S N 1.917 117.801 115.700 0.307 0.000 2.564 288 S HA 0.669 5.143 4.470 0.006 0.000 0.274 288 S C -1.319 173.374 174.600 0.156 0.000 1.124 288 S CA -0.332 58.020 58.200 0.252 0.000 0.869 288 S CB 2.104 65.475 63.200 0.285 0.000 1.105 288 S HN 0.519 nan 8.310 nan 0.000 0.472 289 T N 2.001 116.611 114.554 0.094 0.000 2.711 289 T HA 0.489 4.843 4.350 0.006 0.000 0.302 289 T C -1.512 173.213 174.700 0.042 0.000 1.373 289 T CA -0.637 61.467 62.100 0.005 0.000 1.000 289 T CB 1.016 69.848 68.868 -0.060 0.000 1.483 289 T HN 0.711 nan 8.240 nan 0.000 0.499 290 N N -0.062 118.627 118.700 -0.018 0.000 2.477 290 N HA 0.815 5.558 4.740 0.006 0.000 0.284 290 N C -0.956 174.559 175.510 0.009 0.000 1.182 290 N CA -0.628 52.392 53.050 -0.050 0.000 0.949 290 N CB 1.142 39.538 38.487 -0.151 0.000 1.204 290 N HN 0.554 nan 8.380 nan 0.000 0.526 291 F N -1.851 117.967 119.950 -0.219 0.000 2.831 291 F HA 0.891 5.422 4.527 0.006 0.000 0.318 291 F C -1.685 173.902 175.800 -0.355 0.000 1.174 291 F CA -1.262 56.570 58.000 -0.282 0.000 0.918 291 F CB 0.841 39.693 39.000 -0.247 0.000 1.364 291 F HN 0.465 nan 8.300 nan 0.000 0.475 292 A N 0.427 123.092 122.820 -0.259 0.000 2.515 292 A HA 0.880 5.203 4.320 0.006 0.000 0.296 292 A C -0.666 176.818 177.584 -0.166 0.000 1.094 292 A CA -0.162 51.676 52.037 -0.331 0.000 0.718 292 A CB 1.436 20.177 19.000 -0.432 0.000 1.307 292 A HN 1.385 nan 8.150 nan 0.000 0.408 293 T N -1.855 112.660 114.554 -0.065 0.000 2.858 293 T HA 0.519 4.873 4.350 0.006 0.000 0.285 293 T C 0.831 175.548 174.700 0.027 0.000 1.052 293 T CA -0.642 61.431 62.100 -0.046 0.000 1.009 293 T CB 1.208 70.036 68.868 -0.067 0.000 1.241 293 T HN 0.533 nan 8.240 nan 0.000 0.542 294 R N -0.438 120.016 120.500 -0.077 0.000 2.115 294 R HA 0.048 4.391 4.340 0.006 0.000 0.230 294 R C 2.684 178.964 176.300 -0.033 0.000 1.111 294 R CA 1.109 57.111 56.100 -0.162 0.000 0.976 294 R CB -0.278 29.911 30.300 -0.185 0.000 0.870 294 R HN 0.605 nan 8.270 nan 0.000 0.445 295 R N -0.050 120.489 120.500 0.064 0.000 2.127 295 R HA -0.218 4.125 4.340 0.006 0.000 0.238 295 R C 1.842 178.266 176.300 0.207 0.000 1.134 295 R CA 1.791 57.967 56.100 0.126 0.000 0.975 295 R CB -0.315 30.084 30.300 0.165 0.000 0.865 295 R HN 0.376 nan 8.270 nan 0.000 0.447 296 W N 0.833 122.178 121.300 0.075 0.000 2.392 296 W HA -0.103 4.561 4.660 0.005 0.000 0.279 296 W C 1.263 177.779 176.519 -0.005 0.000 1.225 296 W CA 1.044 58.414 57.345 0.042 0.000 1.233 296 W CB -0.132 29.317 29.460 -0.017 0.000 1.122 296 W HN 0.054 nan 8.180 nan 0.000 0.561 297 I N 0.795 121.087 120.570 -0.463 0.000 2.208 297 I HA -0.310 3.863 4.170 0.006 0.000 0.245 297 I C 2.367 178.068 176.117 -0.693 0.000 1.097 297 I CA 1.995 62.816 61.300 -0.798 0.000 1.363 297 I CB -0.584 37.186 38.000 -0.384 0.000 1.051 297 I HN -0.030 nan 8.210 nan 0.000 0.413 298 E N 0.357 120.303 120.200 -0.423 0.000 2.107 298 E HA -0.193 4.161 4.350 0.006 0.000 0.191 298 E C 2.035 178.383 176.600 -0.420 0.000 0.982 298 E CA 1.468 57.640 56.400 -0.380 0.000 0.809 298 E CB -0.287 29.220 29.700 -0.322 0.000 0.756 298 E HN 0.463 nan 8.360 nan 0.000 0.459 299 Y N -0.342 119.707 120.300 -0.418 0.000 2.165 299 Y HA -0.122 4.431 4.550 0.006 0.000 0.286 299 Y C 2.339 177.999 175.900 -0.401 0.000 1.155 299 Y CA 1.542 59.440 58.100 -0.335 0.000 1.164 299 Y CB -0.747 37.590 38.460 -0.204 0.000 0.978 299 Y HN 0.205 nan 8.280 nan 0.000 0.513 300 G N -0.286 108.102 108.800 -0.686 0.000 2.418 300 G HA2 -0.236 3.727 3.960 0.006 0.000 0.217 300 G HA3 -0.236 3.727 3.960 0.006 0.000 0.217 300 G C 1.596 176.331 174.900 -0.275 0.000 1.158 300 G CA 0.865 45.611 45.100 -0.589 0.000 0.771 300 G HN 0.310 nan 8.290 nan 0.000 0.545 301 K N -0.032 120.181 120.400 -0.312 0.000 2.152 301 K HA -0.066 4.257 4.320 0.006 0.000 0.206 301 K C 2.426 179.027 176.600 0.001 0.000 1.048 301 K CA 1.258 57.500 56.287 -0.075 0.000 0.933 301 K CB -0.040 32.380 32.500 -0.132 0.000 0.721 301 K HN 0.360 nan 8.250 nan 0.000 0.447 302 Q N -0.334 119.413 119.800 -0.088 0.000 2.247 302 Q HA 0.219 4.563 4.340 0.006 0.000 0.211 302 Q C -0.235 175.740 176.000 -0.041 0.000 0.861 302 Q CA -0.363 55.397 55.803 -0.072 0.000 0.949 302 Q CB 1.006 29.649 28.738 -0.158 0.000 1.115 302 Q HN 0.169 nan 8.270 nan 0.000 0.507 303 A N 1.334 124.153 122.820 -0.002 0.000 2.561 303 A HA 0.131 4.454 4.320 0.006 0.000 0.251 303 A C 0.239 177.864 177.584 0.069 0.000 1.062 303 A CA 0.061 52.133 52.037 0.059 0.000 0.761 303 A CB 0.147 19.218 19.000 0.118 0.000 0.986 303 A HN 0.095 nan 8.150 nan 0.000 0.510 304 V N 5.287 125.248 119.914 0.078 0.000 2.455 304 V HA 0.207 4.330 4.120 0.006 0.000 0.273 304 V C 0.425 176.583 176.094 0.106 0.000 1.045 304 V CA 0.168 62.519 62.300 0.085 0.000 0.976 304 V CB 0.246 32.121 31.823 0.087 0.000 0.993 304 V HN 0.679 nan 8.190 nan 0.000 0.475 305 L N 4.359 125.643 121.223 0.101 0.000 2.334 305 L HA 0.508 4.852 4.340 0.006 0.000 0.272 305 L C 0.306 177.246 176.870 0.117 0.000 1.020 305 L CA -0.497 54.410 54.840 0.112 0.000 0.812 305 L CB 1.694 43.819 42.059 0.111 0.000 1.264 305 L HN 0.696 nan 8.230 nan 0.000 0.439 306 C N 1.173 120.555 119.300 0.136 0.000 2.629 306 C HA 0.220 4.684 4.460 0.006 0.000 0.410 306 C C 1.625 176.702 174.990 0.144 0.000 1.339 306 C CA 0.030 59.149 59.018 0.169 0.000 1.810 306 C CB -0.076 27.810 27.740 0.244 0.000 2.549 306 C HN 0.956 nan 8.230 nan 0.000 0.589 307 S N 2.982 118.766 115.700 0.139 0.000 2.506 307 S HA -0.053 4.420 4.470 0.006 0.000 0.219 307 S C 1.515 176.175 174.600 0.101 0.000 1.031 307 S CA 0.647 58.911 58.200 0.107 0.000 0.911 307 S CB -0.751 62.504 63.200 0.092 0.000 0.812 307 S HN 1.119 nan 8.310 nan 0.000 0.497 308 C N 2.056 121.433 119.300 0.129 0.000 2.562 308 C HA 0.427 4.891 4.460 0.006 0.000 0.266 308 C C 0.933 175.953 174.990 0.049 0.000 1.382 308 C CA -0.974 58.102 59.018 0.097 0.000 1.742 308 C CB -1.284 26.535 27.740 0.132 0.000 1.812 308 C HN 0.334 nan 8.230 nan 0.000 0.559 309 R N 1.027 121.554 120.500 0.045 0.000 2.711 309 R HA 0.511 4.855 4.340 0.006 0.000 0.284 309 R C -0.745 175.576 176.300 0.035 0.000 0.968 309 R CA -0.538 55.569 56.100 0.010 0.000 0.924 309 R CB 1.453 31.733 30.300 -0.033 0.000 1.162 309 R HN 0.341 nan 8.270 nan 0.000 0.465 310 K N 0.991 121.408 120.400 0.028 0.000 2.237 310 K HA 0.018 4.341 4.320 0.006 0.000 0.270 310 K C -0.244 176.380 176.600 0.041 0.000 1.015 310 K CA -0.135 56.174 56.287 0.035 0.000 0.949 310 K CB 0.332 32.849 32.500 0.029 0.000 0.976 310 K HN 0.587 nan 8.250 nan 0.000 0.472 311 D N 1.457 121.885 120.400 0.047 0.000 2.689 311 D HA -0.162 4.481 4.640 0.006 0.000 0.237 311 D C -0.620 175.714 176.300 0.058 0.000 1.148 311 D CA 0.681 54.712 54.000 0.050 0.000 0.656 311 D CB -0.245 40.581 40.800 0.043 0.000 1.050 311 D HN 0.310 nan 8.370 nan 0.000 0.426 312 M N -0.271 119.369 119.600 0.067 0.000 2.227 312 M HA 0.288 4.771 4.480 0.006 0.000 0.316 312 M C 0.733 177.084 176.300 0.084 0.000 1.144 312 M CA -0.710 54.638 55.300 0.079 0.000 1.121 312 M CB 1.035 33.692 32.600 0.095 0.000 1.440 312 M HN -0.153 nan 8.290 nan 0.000 0.473 313 V N 2.518 122.485 119.914 0.088 0.000 2.446 313 V HA 0.123 4.246 4.120 0.006 0.000 0.276 313 V C 0.268 176.426 176.094 0.106 0.000 1.030 313 V CA 0.062 62.415 62.300 0.088 0.000 1.033 313 V CB -0.044 31.826 31.823 0.078 0.000 0.993 313 V HN 0.699 nan 8.190 nan 0.000 0.477 314 K N 5.880 126.347 120.400 0.111 0.000 2.541 314 K HA 0.602 4.925 4.320 0.006 0.000 0.250 314 K C -1.349 175.340 176.600 0.149 0.000 0.950 314 K CA -0.619 55.747 56.287 0.131 0.000 0.805 314 K CB 1.520 34.089 32.500 0.116 0.000 1.166 314 K HN 0.581 nan 8.250 nan 0.000 0.430 315 I N 2.633 123.319 120.570 0.194 0.000 2.354 315 I HA 0.134 4.307 4.170 0.006 0.000 0.292 315 I C 0.188 176.469 176.117 0.273 0.000 0.989 315 I CA -0.770 60.676 61.300 0.243 0.000 1.188 315 I CB 1.954 40.141 38.000 0.311 0.000 1.342 315 I HN 0.591 nan 8.210 nan 0.000 0.457 316 S N 6.353 122.210 115.700 0.262 0.000 2.509 316 S HA 0.080 4.554 4.470 0.006 0.000 0.287 316 S C 1.211 176.042 174.600 0.385 0.000 1.248 316 S CA -0.413 57.959 58.200 0.286 0.000 1.089 316 S CB 0.320 63.657 63.200 0.228 0.000 0.900 316 S HN 0.477 nan 8.310 nan 0.000 0.496 317 M N 3.353 123.189 119.600 0.394 0.000 2.558 317 M HA -0.000 4.483 4.480 0.006 0.000 0.255 317 M C 1.787 178.251 176.300 0.274 0.000 1.113 317 M CA 0.504 56.011 55.300 0.346 0.000 1.097 317 M CB -1.199 31.482 32.600 0.135 0.000 1.426 317 M HN 0.701 nan 8.290 nan 0.000 0.488 318 D N 0.448 121.085 120.400 0.396 0.000 2.133 318 D HA -0.181 4.462 4.640 0.006 0.000 0.192 318 D C 1.981 178.411 176.300 0.217 0.000 1.001 318 D CA 1.374 55.630 54.000 0.428 0.000 0.844 318 D CB 0.267 41.339 40.800 0.454 0.000 0.944 318 D HN 0.187 nan 8.370 nan 0.000 0.447 319 V N -0.166 119.815 119.914 0.111 0.000 2.407 319 V HA -0.242 3.882 4.120 0.006 0.000 0.248 319 V C 2.081 178.119 176.094 -0.095 0.000 1.055 319 V CA 1.584 63.835 62.300 -0.081 0.000 1.049 319 V CB -0.494 31.185 31.823 -0.240 0.000 0.662 319 V HN 0.143 nan 8.190 nan 0.000 0.455 320 F N -0.746 119.268 119.950 0.106 0.000 2.187 320 F HA -0.031 4.499 4.527 0.006 0.000 0.295 320 F C 2.254 178.110 175.800 0.094 0.000 1.091 320 F CA 1.642 59.755 58.000 0.187 0.000 1.308 320 F CB -0.547 38.539 39.000 0.142 0.000 1.030 320 F HN 0.006 nan 8.300 nan 0.000 0.487 321 V N 0.109 120.070 119.914 0.078 0.000 2.343 321 V HA -0.268 3.856 4.120 0.006 0.000 0.247 321 V C 2.421 178.536 176.094 0.036 0.000 1.051 321 V CA 1.729 63.991 62.300 -0.063 0.000 1.036 321 V CB -0.681 30.871 31.823 -0.451 0.000 0.654 321 V HN 0.226 nan 8.190 nan 0.000 0.451 322 R N 0.011 120.487 120.500 -0.040 0.000 2.083 322 R HA -0.224 4.119 4.340 0.006 0.000 0.237 322 R C 2.504 178.689 176.300 -0.192 0.000 1.137 322 R CA 2.180 58.122 56.100 -0.264 0.000 0.951 322 R CB -0.274 29.774 30.300 -0.420 0.000 0.851 322 R HN 0.483 nan 8.270 nan 0.000 0.434 323 K N -0.604 119.680 120.400 -0.193 0.000 2.031 323 K HA -0.093 4.230 4.320 0.006 0.000 0.205 323 K C 1.348 177.684 176.600 -0.439 0.000 1.049 323 K CA 1.435 57.485 56.287 -0.395 0.000 0.939 323 K CB 0.090 32.223 32.500 -0.612 0.000 0.717 323 K HN 0.075 nan 8.250 nan 0.000 0.438 324 F N -0.019 119.930 119.950 -0.001 0.000 2.720 324 F HA 0.225 4.755 4.527 0.006 0.000 0.301 324 F C 0.383 176.176 175.800 -0.011 0.000 1.103 324 F CA -0.203 57.803 58.000 0.010 0.000 1.291 324 F CB 0.772 39.803 39.000 0.052 0.000 1.086 324 F HN -0.086 nan 8.300 nan 0.000 0.592 325 Q N 0.861 120.732 119.800 0.119 0.000 2.563 325 Q HA 0.164 4.507 4.340 0.006 0.000 0.367 325 Q C -2.030 174.004 176.000 0.057 0.000 0.845 325 Q CA -1.353 54.486 55.803 0.060 0.000 1.077 325 Q CB 0.860 29.606 28.738 0.012 0.000 1.409 325 Q HN 0.033 nan 8.270 nan 0.000 0.396 326 P HA -0.235 nan 4.420 nan 0.000 0.220 326 P C 1.091 178.438 177.300 0.079 0.000 1.148 326 P CA 1.318 64.438 63.100 0.033 0.000 0.803 326 P CB 0.342 32.026 31.700 -0.026 0.000 0.782 327 E N 1.513 121.748 120.200 0.058 0.000 2.153 327 E HA -0.180 4.173 4.350 0.006 0.000 0.194 327 E C 1.557 178.206 176.600 0.082 0.000 0.988 327 E CA 1.113 57.548 56.400 0.059 0.000 0.811 327 E CB -0.746 28.975 29.700 0.036 0.000 0.746 327 E HN 0.348 nan 8.360 nan 0.000 0.466 328 R N -0.842 119.715 120.500 0.095 0.000 2.362 328 R HA 0.121 4.464 4.340 0.006 0.000 0.227 328 R C 1.709 178.120 176.300 0.186 0.000 0.905 328 R CA 0.102 56.266 56.100 0.106 0.000 1.067 328 R CB -0.251 30.082 30.300 0.056 0.000 1.078 328 R HN 0.121 nan 8.270 nan 0.000 0.516 329 Y N 2.731 123.092 120.300 0.101 0.000 2.145 329 Y HA -0.284 4.270 4.550 0.006 0.000 0.286 329 Y C 2.688 178.728 175.900 0.234 0.000 1.145 329 Y CA 2.494 60.706 58.100 0.187 0.000 1.148 329 Y CB -0.224 38.310 38.460 0.123 0.000 0.981 329 Y HN 0.011 nan 8.280 nan 0.000 0.507 330 K N 0.493 120.976 120.400 0.139 0.000 2.026 330 K HA -0.157 4.167 4.320 0.006 0.000 0.208 330 K C 2.044 178.634 176.600 -0.016 0.000 1.048 330 K CA 1.639 57.939 56.287 0.021 0.000 0.929 330 K CB -1.518 31.031 32.500 0.082 0.000 0.713 330 K HN 0.463 nan 8.250 nan 0.000 0.439 331 L N -0.975 120.274 121.223 0.043 0.000 2.013 331 L HA -0.094 4.250 4.340 0.006 0.000 0.212 331 L C 2.472 179.368 176.870 0.044 0.000 1.073 331 L CA 2.504 57.366 54.840 0.037 0.000 0.753 331 L CB -0.487 41.607 42.059 0.059 0.000 0.890 331 L HN 0.736 nan 8.230 nan 0.000 0.432 332 W N 0.330 121.560 121.300 -0.117 0.000 2.358 332 W HA -0.225 4.439 4.660 0.006 0.000 0.303 332 W C 2.510 178.924 176.519 -0.176 0.000 1.208 332 W CA 1.820 59.086 57.345 -0.131 0.000 1.274 332 W CB -0.099 29.290 29.460 -0.117 0.000 1.138 332 W HN -0.024 nan 8.180 nan 0.000 0.515 333 K N 0.472 120.667 120.400 -0.342 0.000 2.155 333 K HA 0.049 4.373 4.320 0.006 0.000 0.203 333 K C 2.095 178.477 176.600 -0.363 0.000 1.052 333 K CA 1.475 57.435 56.287 -0.546 0.000 0.948 333 K CB -0.717 31.478 32.500 -0.510 0.000 0.728 333 K HN 0.074 nan 8.250 nan 0.000 0.448 334 A N -0.347 122.337 122.820 -0.227 0.000 2.172 334 A HA 0.160 4.484 4.320 0.006 0.000 0.216 334 A C 1.319 178.801 177.584 -0.170 0.000 1.154 334 A CA 1.029 52.970 52.037 -0.160 0.000 0.701 334 A CB -0.730 18.215 19.000 -0.092 0.000 0.789 334 A HN 0.439 nan 8.150 nan 0.000 0.465 335 G N -0.921 107.741 108.800 -0.230 0.000 2.160 335 G HA2 -0.260 3.704 3.960 0.006 0.000 0.244 335 G HA3 -0.260 3.704 3.960 0.006 0.000 0.244 335 G C 0.501 175.340 174.900 -0.102 0.000 1.022 335 G CA 0.704 45.686 45.100 -0.198 0.000 0.741 335 G HN 0.561 nan 8.290 nan 0.000 0.508 336 K N -0.461 119.900 120.400 -0.066 0.000 2.402 336 K HA 0.124 4.448 4.320 0.006 0.000 0.204 336 K C 0.229 176.831 176.600 0.004 0.000 1.056 336 K CA -0.291 55.979 56.287 -0.029 0.000 1.069 336 K CB 0.632 33.116 32.500 -0.027 0.000 0.888 336 K HN 0.219 nan 8.250 nan 0.000 0.546 337 D N 1.787 122.213 120.400 0.042 0.000 2.383 337 D HA 0.017 4.660 4.640 0.006 0.000 0.245 337 D C -0.204 176.119 176.300 0.038 0.000 1.263 337 D CA 0.197 54.243 54.000 0.076 0.000 0.936 337 D CB 0.257 41.174 40.800 0.195 0.000 1.053 337 D HN -0.031 nan 8.370 nan 0.000 0.507 338 N N 2.321 121.024 118.700 0.005 0.000 2.346 338 N HA 0.008 4.752 4.740 0.006 0.000 0.225 338 N C -0.329 175.158 175.510 -0.039 0.000 1.144 338 N CA -0.010 53.029 53.050 -0.018 0.000 0.837 338 N CB 0.362 38.837 38.487 -0.020 0.000 1.069 338 N HN 0.288 nan 8.380 nan 0.000 0.487 339 T N 0.628 115.154 114.554 -0.045 0.000 2.908 339 T HA 0.081 4.435 4.350 0.006 0.000 0.301 339 T C 0.622 175.252 174.700 -0.117 0.000 1.019 339 T CA 0.103 62.155 62.100 -0.079 0.000 1.152 339 T CB 1.246 70.058 68.868 -0.094 0.000 0.966 339 T HN -0.174 nan 8.240 nan 0.000 0.540 340 V N 5.427 125.265 119.914 -0.125 0.000 2.407 340 V HA 0.311 4.435 4.120 0.006 0.000 0.278 340 V C 0.600 176.557 176.094 -0.228 0.000 1.037 340 V CA -0.769 61.436 62.300 -0.158 0.000 0.900 340 V CB 1.077 32.830 31.823 -0.117 0.000 0.983 340 V HN 0.758 nan 8.190 nan 0.000 0.459 341 I N 4.073 124.439 120.570 -0.340 0.000 2.471 341 I HA 0.151 4.324 4.170 0.006 0.000 0.286 341 I C 0.140 175.960 176.117 -0.494 0.000 1.079 341 I CA 0.132 61.129 61.300 -0.505 0.000 1.398 341 I CB 0.682 38.190 38.000 -0.819 0.000 1.403 341 I HN 0.578 nan 8.210 nan 0.000 0.530 342 D N 6.175 126.365 120.400 -0.350 0.000 2.412 342 D HA 0.122 4.766 4.640 0.006 0.000 0.224 342 D C 0.959 177.163 176.300 -0.160 0.000 1.093 342 D CA -0.242 53.623 54.000 -0.226 0.000 0.850 342 D CB 0.613 41.352 40.800 -0.103 0.000 1.046 342 D HN 0.395 nan 8.370 nan 0.000 0.507 343 H N 1.913 121.008 119.070 0.043 0.000 2.546 343 H HA -0.049 4.511 4.556 0.006 0.000 0.277 343 H C 1.685 177.092 175.328 0.132 0.000 1.004 343 H CA 1.355 57.488 56.048 0.142 0.000 1.231 343 H CB 0.097 29.937 29.762 0.130 0.000 1.382 343 H HN 0.495 nan 8.280 nan 0.000 0.580 344 T N -1.430 113.219 114.554 0.159 0.000 3.014 344 T HA 0.054 4.407 4.350 0.006 0.000 0.263 344 T C 1.172 176.018 174.700 0.244 0.000 1.078 344 T CA -0.084 62.087 62.100 0.117 0.000 1.135 344 T CB -0.265 68.630 68.868 0.044 0.000 0.895 344 T HN 0.029 nan 8.240 nan 0.000 0.480 345 L N 3.577 124.899 121.223 0.164 0.000 2.453 345 L HA 0.306 4.649 4.340 0.006 0.000 0.272 345 L C -1.932 174.976 176.870 0.063 0.000 1.182 345 L CA -1.961 52.944 54.840 0.109 0.000 0.858 345 L CB 0.236 42.315 42.059 0.034 0.000 1.120 345 L HN 0.166 nan 8.230 nan 0.000 0.474 346 P HA 0.059 nan 4.420 nan 0.000 0.276 346 P C -0.255 176.961 177.300 -0.141 0.000 1.261 346 P CA -0.504 62.418 63.100 -0.297 0.000 0.800 346 P CB 0.704 32.297 31.700 -0.179 0.000 1.066 347 T N 1.337 115.811 114.554 -0.133 0.000 2.940 347 T HA 0.091 4.445 4.350 0.006 0.000 0.309 347 T C -1.413 173.275 174.700 -0.020 0.000 1.056 347 T CA -1.089 60.992 62.100 -0.033 0.000 1.137 347 T CB -0.470 68.401 68.868 0.006 0.000 0.976 347 T HN 0.246 nan 8.240 nan 0.000 0.547 348 P HA -0.112 nan 4.420 nan 0.000 0.217 348 P C 1.013 178.318 177.300 0.007 0.000 1.151 348 P CA 1.215 64.316 63.100 0.002 0.000 0.849 348 P CB 0.101 31.806 31.700 0.009 0.000 0.787 349 E N -0.535 119.669 120.200 0.006 0.000 2.333 349 E HA -0.109 4.245 4.350 0.006 0.000 0.198 349 E C 1.991 178.622 176.600 0.051 0.000 1.007 349 E CA 1.152 57.560 56.400 0.013 0.000 0.845 349 E CB -0.888 28.813 29.700 0.001 0.000 0.766 349 E HN 0.226 nan 8.360 nan 0.000 0.507 350 A N 0.975 123.837 122.820 0.069 0.000 2.121 350 A HA 0.020 4.344 4.320 0.006 0.000 0.218 350 A C 2.300 179.966 177.584 0.137 0.000 1.154 350 A CA 1.168 53.303 52.037 0.163 0.000 0.679 350 A CB -0.571 18.467 19.000 0.063 0.000 0.795 350 A HN 0.294 nan 8.150 nan 0.000 0.458 351 A N 0.607 123.453 122.820 0.043 0.000 1.903 351 A HA -0.299 4.024 4.320 0.006 0.000 0.219 351 A C 1.965 179.530 177.584 -0.031 0.000 1.191 351 A CA 2.100 54.143 52.037 0.011 0.000 0.638 351 A CB -0.727 18.269 19.000 -0.007 0.000 0.823 351 A HN 0.760 nan 8.150 nan 0.000 0.451 352 E N -1.089 119.035 120.200 -0.126 0.000 2.136 352 E HA -0.265 4.088 4.350 0.006 0.000 0.202 352 E C 1.471 177.873 176.600 -0.330 0.000 1.019 352 E CA 1.961 58.177 56.400 -0.306 0.000 0.819 352 E CB -0.358 29.014 29.700 -0.547 0.000 0.739 352 E HN 0.701 nan 8.360 nan 0.000 0.458 353 F N -0.464 119.504 119.950 0.031 0.000 2.754 353 F HA 0.191 4.722 4.527 0.006 0.000 0.297 353 F C 1.565 177.393 175.800 0.046 0.000 1.122 353 F CA 0.052 58.090 58.000 0.064 0.000 1.400 353 F CB 0.427 39.497 39.000 0.117 0.000 1.117 353 F HN -0.016 nan 8.300 nan 0.000 0.587 354 L N -0.432 120.887 121.223 0.159 0.000 2.693 354 L HA 0.228 4.572 4.340 0.006 0.000 0.235 354 L C 1.352 178.256 176.870 0.057 0.000 1.127 354 L CA -0.149 54.751 54.840 0.100 0.000 0.914 354 L CB -0.732 41.372 42.059 0.074 0.000 1.193 354 L HN -0.100 nan 8.230 nan 0.000 0.502 355 K N 0.000 120.421 120.400 0.035 0.000 2.780 355 K HA 0.000 4.324 4.320 0.006 0.000 0.191 355 K CA 0.000 56.296 56.287 0.015 0.000 0.838 355 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543