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 1t1s_1_A DATA FIRST_RESID 0 DATA SEQUENCE GKQLTILGST GSIGCSTLDV VRHNPEHFRV VALVAGKNVT RMVEQCLEFS DATA SEQUENCE PRYAVMDDEA SAKLLKTMLQ QQGSRTEVLS GQQAACDMAA LEDVDQVMAA DATA SEQUENCE IVGAAGLLPT LAAIRAGKTI LLANKESLVT CGRLFMDAVK QSKAQLLPVD DATA SEQUENCE SEHNAIFQSL PQPIQHNLGY ADLEQNGVVS ILLTGSGGPF RETPLRDLAT DATA SEQUENCE MTPDQACRHP NWSMGRKISV DSATMMNKGL EYIEARWLFN ASASQMEVLI DATA SEQUENCE HPQSVIHSMV RYQDGSVLAQ LGEPDMRTPI AHTMAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AMEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKMDMR EPQCVDDVLS VDANAREVAR KEVMRLAS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.895 174.900 -0.008 0.000 0.946 0 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 1 K N 2.411 122.802 120.400 -0.015 0.000 2.211 1 K HA 0.482 4.803 4.320 0.001 0.000 0.275 1 K C -0.378 176.315 176.600 0.154 0.000 1.024 1 K CA -0.331 56.014 56.287 0.097 0.000 0.887 1 K CB 1.608 34.234 32.500 0.211 0.000 1.084 1 K HN 0.396 nan 8.250 nan 0.000 0.463 2 Q N 2.994 122.862 119.800 0.113 0.000 2.261 2 Q HA 0.442 4.783 4.340 0.001 0.000 0.252 2 Q C 0.220 176.283 176.000 0.106 0.000 0.915 2 Q CA -0.447 55.419 55.803 0.104 0.000 0.915 2 Q CB 1.468 30.252 28.738 0.076 0.000 1.204 2 Q HN 0.593 nan 8.270 nan 0.000 0.421 3 L N -1.225 120.055 121.223 0.094 0.000 2.465 3 L HA 0.686 5.026 4.340 0.001 0.000 0.257 3 L C -1.137 175.753 176.870 0.033 0.000 0.988 3 L CA -0.663 54.213 54.840 0.059 0.000 0.827 3 L CB 2.638 44.728 42.059 0.051 0.000 1.397 3 L HN 0.319 nan 8.230 nan 0.000 0.410 4 T N 3.529 118.091 114.554 0.012 0.000 2.797 4 T HA 0.617 4.967 4.350 0.001 0.000 0.279 4 T C -0.238 174.447 174.700 -0.025 0.000 0.991 4 T CA -0.204 61.898 62.100 0.003 0.000 0.979 4 T CB 1.364 70.233 68.868 0.001 0.000 0.943 4 T HN 0.453 nan 8.240 nan 0.000 0.444 5 I N 3.998 124.546 120.570 -0.036 0.000 2.359 5 I HA 0.253 4.423 4.170 0.001 0.000 0.284 5 I C -0.902 175.192 176.117 -0.038 0.000 1.018 5 I CA -0.901 60.365 61.300 -0.055 0.000 1.173 5 I CB 1.148 39.094 38.000 -0.091 0.000 1.326 5 I HN 0.242 nan 8.210 nan 0.000 0.462 6 L N 6.052 127.254 121.223 -0.034 0.000 2.283 6 L HA 0.427 4.767 4.340 0.001 0.000 0.287 6 L C 0.933 177.789 176.870 -0.023 0.000 1.073 6 L CA -0.023 54.803 54.840 -0.023 0.000 0.822 6 L CB 0.240 42.287 42.059 -0.019 0.000 1.186 6 L HN 0.853 nan 8.230 nan 0.000 0.436 7 G N 1.995 110.784 108.800 -0.019 0.000 2.414 7 G HA2 -0.256 3.704 3.960 0.001 0.000 0.256 7 G HA3 -0.256 3.704 3.960 0.001 0.000 0.256 7 G C 0.874 175.759 174.900 -0.026 0.000 1.128 7 G CA 0.387 45.477 45.100 -0.017 0.000 0.944 7 G HN 0.758 nan 8.290 nan 0.000 0.500 8 S N -1.059 114.623 115.700 -0.029 0.000 2.428 8 S HA -0.095 4.375 4.470 0.001 0.000 0.230 8 S C 2.335 176.917 174.600 -0.030 0.000 1.014 8 S CA 2.062 60.236 58.200 -0.044 0.000 0.957 8 S CB -0.383 62.786 63.200 -0.051 0.000 0.784 8 S HN 1.604 nan 8.310 nan 0.000 0.499 9 T N -1.165 113.382 114.554 -0.012 0.000 3.148 9 T HA 0.368 4.718 4.350 0.001 0.000 0.253 9 T C 1.015 175.714 174.700 -0.002 0.000 1.134 9 T CA 0.218 62.317 62.100 -0.001 0.000 1.051 9 T CB -0.467 68.405 68.868 0.007 0.000 0.959 9 T HN 0.458 nan 8.240 nan 0.000 0.525 10 G N 0.552 109.347 108.800 -0.008 0.000 2.535 10 G HA2 0.374 4.335 3.960 0.001 0.000 0.282 10 G HA3 0.374 4.335 3.960 0.001 0.000 0.282 10 G C 1.010 175.905 174.900 -0.008 0.000 1.350 10 G CA -0.021 45.076 45.100 -0.005 0.000 1.039 10 G HN 0.179 nan 8.290 nan 0.000 0.509 11 S N -1.136 114.560 115.700 -0.005 0.000 2.353 11 S HA -0.158 4.312 4.470 0.001 0.000 0.222 11 S C 2.399 176.988 174.600 -0.020 0.000 1.035 11 S CA 1.288 59.484 58.200 -0.007 0.000 1.025 11 S CB -0.373 62.826 63.200 -0.002 0.000 0.902 11 S HN 0.363 nan 8.310 nan 0.000 0.440 12 I N 1.955 122.509 120.570 -0.026 0.000 2.163 12 I HA -0.119 4.052 4.170 0.001 0.000 0.243 12 I C 2.799 178.886 176.117 -0.050 0.000 1.085 12 I CA 1.673 62.949 61.300 -0.039 0.000 1.347 12 I CB -2.217 35.761 38.000 -0.038 0.000 1.044 12 I HN 0.493 nan 8.210 nan 0.000 0.408 13 G N 0.162 108.933 108.800 -0.048 0.000 2.446 13 G HA2 -0.252 3.708 3.960 0.001 0.000 0.217 13 G HA3 -0.252 3.708 3.960 0.001 0.000 0.217 13 G C 1.846 176.702 174.900 -0.073 0.000 1.168 13 G CA 1.086 46.146 45.100 -0.066 0.000 0.771 13 G HN 0.418 nan 8.290 nan 0.000 0.551 14 C N 0.690 119.965 119.300 -0.041 0.000 2.425 14 C HA 0.014 4.474 4.460 0.001 0.000 0.277 14 C C 3.405 178.383 174.990 -0.021 0.000 1.280 14 C CA 1.217 60.222 59.018 -0.023 0.000 1.744 14 C CB -0.839 26.903 27.740 0.004 0.000 1.989 14 C HN 0.418 nan 8.230 nan 0.000 0.491 15 S N 0.144 115.828 115.700 -0.026 0.000 2.368 15 S HA -0.200 4.270 4.470 0.001 0.000 0.225 15 S C 2.049 176.626 174.600 -0.039 0.000 1.030 15 S CA 1.981 60.169 58.200 -0.019 0.000 0.999 15 S CB -0.648 62.534 63.200 -0.031 0.000 0.844 15 S HN 0.813 nan 8.310 nan 0.000 0.459 16 T N 1.675 116.180 114.554 -0.082 0.000 2.867 16 T HA 0.014 4.365 4.350 0.001 0.000 0.268 16 T C 1.681 176.285 174.700 -0.160 0.000 1.057 16 T CA 0.658 62.680 62.100 -0.130 0.000 1.136 16 T CB -0.252 68.522 68.868 -0.156 0.000 0.874 16 T HN 0.097 nan 8.240 nan 0.000 0.466 17 L N 1.599 122.715 121.223 -0.177 0.000 2.141 17 L HA 0.071 4.412 4.340 0.001 0.000 0.209 17 L C 2.372 179.246 176.870 0.007 0.000 1.094 17 L CA 1.736 56.408 54.840 -0.281 0.000 0.763 17 L CB -1.450 40.373 42.059 -0.394 0.000 0.908 17 L HN 0.413 nan 8.230 nan 0.000 0.437 18 D N -0.718 119.715 120.400 0.056 0.000 2.144 18 D HA -0.139 4.501 4.640 0.001 0.000 0.200 18 D C 2.210 178.634 176.300 0.208 0.000 0.978 18 D CA 0.761 54.840 54.000 0.132 0.000 0.833 18 D CB 0.360 41.235 40.800 0.124 0.000 0.961 18 D HN 0.064 nan 8.370 nan 0.000 0.470 19 V N -0.276 119.719 119.914 0.136 0.000 2.427 19 V HA -0.171 3.949 4.120 0.001 0.000 0.248 19 V C 2.548 178.741 176.094 0.165 0.000 1.051 19 V CA 1.037 63.423 62.300 0.144 0.000 1.048 19 V CB -0.160 31.645 31.823 -0.030 0.000 0.666 19 V HN 0.135 nan 8.190 nan 0.000 0.456 20 V N -0.201 119.766 119.914 0.088 0.000 2.358 20 V HA -0.243 3.878 4.120 0.001 0.000 0.246 20 V C 2.537 178.826 176.094 0.324 0.000 1.047 20 V CA 2.214 64.637 62.300 0.204 0.000 1.035 20 V CB -0.741 31.134 31.823 0.086 0.000 0.658 20 V HN 0.457 nan 8.190 nan 0.000 0.452 21 R N -1.033 119.653 120.500 0.311 0.000 2.096 21 R HA -0.162 4.179 4.340 0.001 0.000 0.235 21 R C 2.320 178.670 176.300 0.083 0.000 1.127 21 R CA 1.344 57.558 56.100 0.189 0.000 0.968 21 R CB -0.224 30.136 30.300 0.099 0.000 0.861 21 R HN 0.584 nan 8.270 nan 0.000 0.440 22 H N -0.626 118.533 119.070 0.148 0.000 2.524 22 H HA 0.039 4.595 4.556 0.001 0.000 0.282 22 H C -0.020 175.399 175.328 0.151 0.000 1.016 22 H CA 0.909 57.032 56.048 0.124 0.000 1.270 22 H CB 0.239 30.068 29.762 0.113 0.000 1.394 22 H HN 0.229 nan 8.280 nan 0.000 0.568 23 N N -0.274 118.620 118.700 0.322 0.000 2.703 23 N HA 0.117 4.857 4.740 0.001 0.000 0.283 23 N C -2.203 173.445 175.510 0.229 0.000 1.851 23 N CA -0.925 52.303 53.050 0.298 0.000 0.826 23 N CB 1.484 40.266 38.487 0.491 0.000 1.239 23 N HN -0.003 nan 8.380 nan 0.000 0.495 24 P HA -0.203 nan 4.420 nan 0.000 0.216 24 P C 0.706 178.005 177.300 -0.001 0.000 1.150 24 P CA 1.425 64.578 63.100 0.088 0.000 0.843 24 P CB 0.296 32.017 31.700 0.035 0.000 0.787 25 E N -2.101 118.017 120.200 -0.137 0.000 2.274 25 E HA -0.162 4.188 4.350 0.001 0.000 0.194 25 E C 1.497 177.863 176.600 -0.390 0.000 0.996 25 E CA 1.192 57.418 56.400 -0.289 0.000 0.840 25 E CB -1.106 28.333 29.700 -0.434 0.000 0.772 25 E HN 0.464 nan 8.360 nan 0.000 0.491 26 H N -1.312 117.636 119.070 -0.204 0.000 2.648 26 H HA 0.322 4.878 4.556 0.000 0.000 0.265 26 H C -0.389 174.417 175.328 -0.869 0.000 0.961 26 H CA 0.047 55.760 56.048 -0.558 0.000 1.185 26 H CB 0.322 29.629 29.762 -0.759 0.000 1.449 26 H HN 0.102 nan 8.280 nan 0.000 0.523 27 F N 0.327 120.360 119.950 0.138 0.000 2.569 27 F HA 0.454 4.981 4.527 0.000 0.000 0.312 27 F C 0.166 176.019 175.800 0.089 0.000 1.109 27 F CA -1.038 57.024 58.000 0.102 0.000 0.919 27 F CB 2.367 41.422 39.000 0.092 0.000 1.211 27 F HN -0.284 nan 8.300 nan 0.000 0.446 28 R N 2.051 122.697 120.500 0.244 0.000 2.532 28 R HA 0.733 5.073 4.340 0.001 0.000 0.297 28 R C -1.955 174.433 176.300 0.147 0.000 0.984 28 R CA -0.647 55.557 56.100 0.174 0.000 0.884 28 R CB 1.825 32.192 30.300 0.113 0.000 1.182 28 R HN 0.560 nan 8.270 nan 0.000 0.442 29 V N 5.612 125.608 119.914 0.136 0.000 2.455 29 V HA 0.087 4.207 4.120 0.001 0.000 0.273 29 V C 0.927 177.073 176.094 0.086 0.000 1.045 29 V CA -0.219 62.127 62.300 0.077 0.000 0.976 29 V CB 1.272 33.112 31.823 0.028 0.000 0.993 29 V HN 0.740 nan 8.190 nan 0.000 0.475 30 V N 3.618 123.581 119.914 0.081 0.000 2.795 30 V HA 0.420 4.541 4.120 0.001 0.000 0.243 30 V C 0.840 177.017 176.094 0.138 0.000 1.069 30 V CA 1.280 63.642 62.300 0.102 0.000 1.089 30 V CB 0.475 32.368 31.823 0.118 0.000 0.756 30 V HN 0.937 nan 8.190 nan 0.000 0.471 31 A N 0.045 122.932 122.820 0.112 0.000 2.517 31 A HA 0.769 5.089 4.320 0.001 0.000 0.297 31 A C -1.436 176.181 177.584 0.054 0.000 1.050 31 A CA -0.375 51.736 52.037 0.125 0.000 0.694 31 A CB 1.387 20.478 19.000 0.151 0.000 1.277 31 A HN 0.180 nan 8.150 nan 0.000 0.400 32 L N 1.924 123.179 121.223 0.053 0.000 2.346 32 L HA 0.758 5.098 4.340 0.001 0.000 0.276 32 L C -0.882 176.002 176.870 0.024 0.000 1.006 32 L CA -1.054 53.796 54.840 0.017 0.000 0.817 32 L CB 2.016 44.084 42.059 0.014 0.000 1.272 32 L HN 0.452 nan 8.230 nan 0.000 0.421 33 V N 1.879 121.796 119.914 0.005 0.000 2.656 33 V HA 0.927 5.048 4.120 0.001 0.000 0.307 33 V C -0.144 175.950 176.094 0.000 0.000 1.051 33 V CA -0.306 61.997 62.300 0.005 0.000 0.893 33 V CB 1.635 33.456 31.823 -0.004 0.000 0.999 33 V HN 0.968 nan 8.190 nan 0.000 0.426 34 A N 2.935 125.758 122.820 0.005 0.000 2.534 34 A HA 0.949 5.270 4.320 0.001 0.000 0.300 34 A C 0.604 178.191 177.584 0.006 0.000 1.223 34 A CA 0.151 52.191 52.037 0.004 0.000 0.666 34 A CB 0.946 19.950 19.000 0.006 0.000 1.316 34 A HN 0.946 nan 8.150 nan 0.000 0.468 35 G N -0.639 108.164 108.800 0.006 0.000 2.600 35 G HA2 0.318 4.278 3.960 0.001 0.000 0.225 35 G HA3 0.318 4.278 3.960 0.001 0.000 0.225 35 G C 0.661 175.566 174.900 0.009 0.000 1.623 35 G CA 0.737 45.841 45.100 0.007 0.000 0.903 35 G HN 0.592 nan 8.290 nan 0.000 0.574 36 K N -0.047 120.358 120.400 0.009 0.000 2.477 36 K HA 0.146 4.467 4.320 0.001 0.000 0.208 36 K C 0.319 176.926 176.600 0.011 0.000 1.117 36 K CA -0.343 55.950 56.287 0.010 0.000 1.039 36 K CB 0.670 33.175 32.500 0.008 0.000 0.937 36 K HN 0.120 nan 8.250 nan 0.000 0.570 37 N N 2.600 121.307 118.700 0.011 0.000 2.971 37 N HA -0.040 4.700 4.740 0.001 0.000 0.294 37 N C 1.042 176.561 175.510 0.016 0.000 1.210 37 N CA -0.046 53.012 53.050 0.013 0.000 1.157 37 N CB 0.407 38.901 38.487 0.013 0.000 1.450 37 N HN 0.054 nan 8.380 nan 0.000 0.527 38 V N 0.606 120.529 119.914 0.015 0.000 2.490 38 V HA -0.185 3.936 4.120 0.001 0.000 0.250 38 V C 1.760 177.866 176.094 0.020 0.000 1.061 38 V CA 2.011 64.322 62.300 0.018 0.000 1.064 38 V CB -1.215 30.617 31.823 0.016 0.000 0.670 38 V HN 0.407 nan 8.190 nan 0.000 0.461 39 T N 0.081 114.646 114.554 0.018 0.000 2.684 39 T HA -0.153 4.197 4.350 0.001 0.000 0.267 39 T C 2.137 176.851 174.700 0.024 0.000 1.036 39 T CA 1.892 64.003 62.100 0.018 0.000 1.148 39 T CB -0.386 68.492 68.868 0.016 0.000 0.863 39 T HN 0.379 nan 8.240 nan 0.000 0.436 40 R N 0.387 120.902 120.500 0.025 0.000 2.066 40 R HA 0.109 4.449 4.340 0.001 0.000 0.232 40 R C 2.433 178.757 176.300 0.040 0.000 1.131 40 R CA 1.108 57.227 56.100 0.032 0.000 0.955 40 R CB -0.847 29.469 30.300 0.026 0.000 0.851 40 R HN 0.334 nan 8.270 nan 0.000 0.432 41 M N 0.541 120.161 119.600 0.034 0.000 2.106 41 M HA -0.138 4.343 4.480 0.001 0.000 0.259 41 M C 2.054 178.383 176.300 0.048 0.000 1.068 41 M CA 1.450 56.774 55.300 0.039 0.000 1.100 41 M CB -0.421 32.198 32.600 0.031 0.000 1.351 41 M HN -0.113 nan 8.290 nan 0.000 0.404 42 V N 0.514 120.451 119.914 0.038 0.000 2.295 42 V HA -0.257 3.864 4.120 0.001 0.000 0.246 42 V C 2.409 178.528 176.094 0.042 0.000 1.049 42 V CA 2.000 64.321 62.300 0.035 0.000 1.024 42 V CB -0.932 30.906 31.823 0.024 0.000 0.648 42 V HN 0.441 nan 8.190 nan 0.000 0.447 43 E N 0.113 120.340 120.200 0.045 0.000 2.077 43 E HA -0.237 4.113 4.350 0.001 0.000 0.193 43 E C 2.229 178.884 176.600 0.090 0.000 0.989 43 E CA 1.336 57.765 56.400 0.049 0.000 0.800 43 E CB -0.390 29.337 29.700 0.045 0.000 0.746 43 E HN 0.717 nan 8.360 nan 0.000 0.452 44 Q N 0.035 119.914 119.800 0.131 0.000 2.079 44 Q HA -0.093 4.247 4.340 0.001 0.000 0.200 44 Q C 2.515 178.673 176.000 0.262 0.000 0.974 44 Q CA 1.435 57.387 55.803 0.250 0.000 0.840 44 Q CB -0.299 28.532 28.738 0.155 0.000 0.898 44 Q HN 0.273 nan 8.270 nan 0.000 0.430 45 C N 0.710 120.095 119.300 0.141 0.000 2.425 45 C HA -0.100 4.360 4.460 0.001 0.000 0.277 45 C C 2.587 177.626 174.990 0.082 0.000 1.280 45 C CA 0.529 59.614 59.018 0.112 0.000 1.744 45 C CB -0.942 26.838 27.740 0.066 0.000 1.989 45 C HN 0.461 nan 8.230 nan 0.000 0.491 46 L N 0.286 121.539 121.223 0.050 0.000 2.093 46 L HA -0.138 4.202 4.340 0.001 0.000 0.208 46 L C 2.674 179.516 176.870 -0.046 0.000 1.085 46 L CA 1.600 56.442 54.840 0.003 0.000 0.755 46 L CB -0.638 41.418 42.059 -0.006 0.000 0.904 46 L HN 0.450 nan 8.230 nan 0.000 0.435 47 E N -0.188 119.965 120.200 -0.078 0.000 2.158 47 E HA -0.135 4.215 4.350 0.001 0.000 0.191 47 E C 1.523 177.799 176.600 -0.540 0.000 0.982 47 E CA 0.935 57.136 56.400 -0.331 0.000 0.823 47 E CB 0.206 29.628 29.700 -0.463 0.000 0.766 47 E HN 0.442 nan 8.360 nan 0.000 0.468 48 F N 0.014 119.967 119.950 0.004 0.000 2.682 48 F HA 0.263 4.790 4.527 0.000 0.000 0.308 48 F C 0.410 176.214 175.800 0.007 0.000 1.093 48 F CA -0.166 57.841 58.000 0.010 0.000 1.244 48 F CB 0.730 39.741 39.000 0.018 0.000 1.052 48 F HN -0.262 nan 8.300 nan 0.000 0.573 49 S N 1.656 117.425 115.700 0.115 0.000 3.405 49 S HA -0.142 4.329 4.470 0.001 0.000 0.373 49 S C -2.249 172.394 174.600 0.070 0.000 0.939 49 S CA -0.138 58.100 58.200 0.063 0.000 1.295 49 S CB -1.806 61.409 63.200 0.024 0.000 0.919 49 S HN 0.218 nan 8.310 nan 0.000 0.535 50 P HA 0.225 nan 4.420 nan 0.000 0.274 50 P C 0.834 178.126 177.300 -0.014 0.000 1.256 50 P CA -0.647 62.489 63.100 0.060 0.000 0.795 50 P CB 0.859 32.607 31.700 0.080 0.000 1.038 51 R N 0.320 120.782 120.500 -0.064 0.000 2.066 51 R HA 0.008 4.349 4.340 0.001 0.000 0.224 51 R C 0.229 176.286 176.300 -0.405 0.000 1.122 51 R CA 1.181 57.106 56.100 -0.290 0.000 0.974 51 R CB -0.141 29.910 30.300 -0.415 0.000 0.871 51 R HN 0.474 nan 8.270 nan 0.000 0.435 52 Y N -1.230 119.082 120.300 0.020 0.000 2.587 52 Y HA 0.718 5.268 4.550 0.001 0.000 0.337 52 Y C -0.525 175.384 175.900 0.015 0.000 1.065 52 Y CA -1.121 56.988 58.100 0.015 0.000 1.126 52 Y CB 2.196 40.661 38.460 0.009 0.000 1.279 52 Y HN 0.069 nan 8.280 nan 0.000 0.489 53 A N 1.107 124.041 122.820 0.190 0.000 2.465 53 A HA 0.648 4.968 4.320 0.001 0.000 0.292 53 A C -1.919 175.717 177.584 0.085 0.000 1.041 53 A CA -0.629 51.471 52.037 0.106 0.000 0.718 53 A CB 1.207 20.252 19.000 0.074 0.000 1.266 53 A HN 0.915 nan 8.150 nan 0.000 0.403 54 V N 3.508 123.455 119.914 0.055 0.000 2.789 54 V HA 0.884 5.004 4.120 0.001 0.000 0.311 54 V C -0.953 175.155 176.094 0.022 0.000 1.073 54 V CA -0.901 61.420 62.300 0.035 0.000 0.921 54 V CB 1.911 33.743 31.823 0.016 0.000 1.009 54 V HN 0.894 nan 8.190 nan 0.000 0.426 55 M N 3.207 122.818 119.600 0.019 0.000 2.724 55 M HA 0.444 4.925 4.480 0.001 0.000 0.310 55 M C 0.849 177.154 176.300 0.009 0.000 1.217 55 M CA -0.467 54.842 55.300 0.014 0.000 0.894 55 M CB 1.116 33.725 32.600 0.016 0.000 1.719 55 M HN 0.941 nan 8.290 nan 0.000 0.479 56 D N 1.122 121.527 120.400 0.008 0.000 2.133 56 D HA -0.186 4.455 4.640 0.001 0.000 0.192 56 D C -0.282 176.021 176.300 0.005 0.000 1.001 56 D CA 2.118 56.121 54.000 0.005 0.000 0.844 56 D CB 0.425 41.228 40.800 0.005 0.000 0.944 56 D HN 0.737 nan 8.370 nan 0.000 0.447 57 D N -2.647 117.757 120.400 0.007 0.000 2.652 57 D HA 0.191 4.831 4.640 0.001 0.000 0.285 57 D C 0.533 176.838 176.300 0.008 0.000 1.173 57 D CA -0.743 53.260 54.000 0.006 0.000 0.981 57 D CB 0.349 41.152 40.800 0.005 0.000 1.440 57 D HN -0.063 nan 8.370 nan 0.000 0.485 58 E N -0.395 119.809 120.200 0.008 0.000 2.085 58 E HA -0.238 4.112 4.350 0.001 0.000 0.194 58 E C 1.937 178.542 176.600 0.009 0.000 0.994 58 E CA 1.552 57.957 56.400 0.009 0.000 0.801 58 E CB -0.232 29.472 29.700 0.007 0.000 0.743 58 E HN 0.500 nan 8.360 nan 0.000 0.453 59 A N 0.330 123.155 122.820 0.008 0.000 1.865 59 A HA -0.198 4.123 4.320 0.001 0.000 0.217 59 A C 2.373 179.963 177.584 0.010 0.000 1.191 59 A CA 1.996 54.038 52.037 0.008 0.000 0.623 59 A CB -0.687 18.317 19.000 0.007 0.000 0.826 59 A HN 0.274 nan 8.150 nan 0.000 0.444 60 S N -0.115 115.591 115.700 0.010 0.000 2.382 60 S HA -0.021 4.450 4.470 0.001 0.000 0.228 60 S C 2.293 176.902 174.600 0.014 0.000 1.027 60 S CA 1.166 59.373 58.200 0.012 0.000 0.991 60 S CB -0.507 62.700 63.200 0.012 0.000 0.823 60 S HN 0.801 nan 8.310 nan 0.000 0.469 61 A N 2.196 125.025 122.820 0.015 0.000 1.858 61 A HA -0.135 4.185 4.320 0.001 0.000 0.216 61 A C 2.096 179.691 177.584 0.018 0.000 1.190 61 A CA 1.359 53.407 52.037 0.018 0.000 0.617 61 A CB -0.515 18.496 19.000 0.019 0.000 0.827 61 A HN 0.308 nan 8.150 nan 0.000 0.443 62 K N -0.961 119.447 120.400 0.014 0.000 2.044 62 K HA -0.194 4.126 4.320 0.001 0.000 0.210 62 K C 1.948 178.556 176.600 0.012 0.000 1.049 62 K CA 1.663 57.958 56.287 0.013 0.000 0.927 62 K CB -0.577 31.929 32.500 0.011 0.000 0.713 62 K HN 0.409 nan 8.250 nan 0.000 0.443 63 L N 1.366 122.597 121.223 0.012 0.000 2.083 63 L HA -0.152 4.188 4.340 0.001 0.000 0.209 63 L C 2.164 179.042 176.870 0.013 0.000 1.083 63 L CA 1.276 56.123 54.840 0.011 0.000 0.752 63 L CB -0.551 41.514 42.059 0.011 0.000 0.899 63 L HN 0.097 nan 8.230 nan 0.000 0.433 64 L N -0.225 121.007 121.223 0.016 0.000 2.027 64 L HA -0.184 4.157 4.340 0.001 0.000 0.206 64 L C 2.562 179.443 176.870 0.018 0.000 1.074 64 L CA 2.079 56.930 54.840 0.019 0.000 0.745 64 L CB -0.918 41.154 42.059 0.023 0.000 0.898 64 L HN 0.369 nan 8.230 nan 0.000 0.433 65 K N -1.333 119.079 120.400 0.019 0.000 2.020 65 K HA -0.252 4.068 4.320 0.001 0.000 0.212 65 K C 2.194 178.801 176.600 0.013 0.000 1.050 65 K CA 2.181 58.478 56.287 0.017 0.000 0.929 65 K CB -0.511 32.000 32.500 0.018 0.000 0.714 65 K HN 0.485 nan 8.250 nan 0.000 0.443 66 T N 0.208 114.769 114.554 0.011 0.000 2.746 66 T HA -0.126 4.224 4.350 0.001 0.000 0.267 66 T C 1.896 176.600 174.700 0.008 0.000 1.039 66 T CA 1.593 63.698 62.100 0.009 0.000 1.142 66 T CB -0.097 68.776 68.868 0.008 0.000 0.866 66 T HN 0.260 nan 8.240 nan 0.000 0.444 67 M N 0.112 119.718 119.600 0.009 0.000 2.296 67 M HA 0.077 4.558 4.480 0.001 0.000 0.265 67 M C 2.115 178.420 176.300 0.008 0.000 1.064 67 M CA 1.183 56.488 55.300 0.009 0.000 1.109 67 M CB -0.217 32.389 32.600 0.010 0.000 1.396 67 M HN 0.304 nan 8.290 nan 0.000 0.430 68 L N -0.985 120.244 121.223 0.010 0.000 2.131 68 L HA -0.146 4.194 4.340 0.001 0.000 0.206 68 L C 2.668 179.540 176.870 0.004 0.000 1.087 68 L CA 0.725 55.570 54.840 0.009 0.000 0.767 68 L CB -0.607 41.459 42.059 0.013 0.000 0.917 68 L HN 0.315 nan 8.230 nan 0.000 0.441 69 Q N 0.367 120.170 119.800 0.004 0.000 2.046 69 Q HA -0.213 4.128 4.340 0.001 0.000 0.200 69 Q C 2.135 178.135 176.000 0.000 0.000 0.975 69 Q CA 1.605 57.408 55.803 0.002 0.000 0.836 69 Q CB -0.074 28.666 28.738 0.003 0.000 0.896 69 Q HN 0.552 nan 8.270 nan 0.000 0.428 70 Q N -0.110 119.691 119.800 0.002 0.000 2.197 70 Q HA -0.174 4.166 4.340 0.001 0.000 0.207 70 Q C 1.049 177.048 176.000 -0.001 0.000 0.984 70 Q CA 1.149 56.952 55.803 0.001 0.000 0.869 70 Q CB 0.023 28.762 28.738 0.002 0.000 0.906 70 Q HN 0.389 nan 8.270 nan 0.000 0.426 71 Q N -1.294 118.505 119.800 -0.001 0.000 2.201 71 Q HA 0.171 4.511 4.340 0.001 0.000 0.236 71 Q C 0.343 176.339 176.000 -0.005 0.000 0.857 71 Q CA 0.212 56.014 55.803 -0.003 0.000 1.025 71 Q CB 0.962 29.698 28.738 -0.002 0.000 1.124 71 Q HN 0.525 nan 8.270 nan 0.000 0.473 72 G N 1.001 109.798 108.800 -0.005 0.000 2.189 72 G HA2 -0.329 3.631 3.960 0.001 0.000 0.267 72 G HA3 -0.329 3.631 3.960 0.001 0.000 0.267 72 G C 0.330 175.225 174.900 -0.009 0.000 0.975 72 G CA 0.627 45.722 45.100 -0.008 0.000 0.644 72 G HN 0.409 nan 8.290 nan 0.000 0.537 73 S N -0.360 115.337 115.700 -0.006 0.000 2.562 73 S HA 0.460 4.930 4.470 0.001 0.000 0.281 73 S C 1.546 176.140 174.600 -0.010 0.000 1.333 73 S CA 0.295 58.492 58.200 -0.006 0.000 1.052 73 S CB 0.483 63.683 63.200 0.001 0.000 0.884 73 S HN 0.447 nan 8.310 nan 0.000 0.506 74 R N 1.435 121.925 120.500 -0.017 0.000 2.362 74 R HA 0.085 4.425 4.340 0.001 0.000 0.227 74 R C 0.442 176.717 176.300 -0.042 0.000 0.905 74 R CA 0.150 56.233 56.100 -0.028 0.000 1.067 74 R CB -0.128 30.152 30.300 -0.034 0.000 1.078 74 R HN 0.790 nan 8.270 nan 0.000 0.516 75 T N -0.136 114.399 114.554 -0.032 0.000 2.867 75 T HA -0.016 4.334 4.350 0.001 0.000 0.297 75 T C 0.160 174.844 174.700 -0.028 0.000 0.989 75 T CA -0.362 61.712 62.100 -0.042 0.000 1.159 75 T CB 1.290 70.156 68.868 -0.004 0.000 0.928 75 T HN 0.157 nan 8.240 nan 0.000 0.538 76 E N 2.735 122.902 120.200 -0.055 0.000 2.289 76 E HA 0.374 4.724 4.350 0.001 0.000 0.278 76 E C -0.825 175.826 176.600 0.086 0.000 1.032 76 E CA -0.858 55.549 56.400 0.013 0.000 0.854 76 E CB 0.779 30.488 29.700 0.015 0.000 1.046 76 E HN 0.585 nan 8.360 nan 0.000 0.409 77 V N 6.274 126.232 119.914 0.072 0.000 2.439 77 V HA 0.387 4.507 4.120 0.001 0.000 0.282 77 V C 0.232 176.371 176.094 0.074 0.000 1.039 77 V CA -0.465 61.879 62.300 0.073 0.000 0.913 77 V CB 1.005 32.855 31.823 0.045 0.000 0.983 77 V HN 0.644 nan 8.190 nan 0.000 0.460 78 L N 3.433 124.697 121.223 0.069 0.000 2.277 78 L HA 0.889 5.229 4.340 0.001 0.000 0.254 78 L C -0.186 176.699 176.870 0.026 0.000 1.044 78 L CA -0.507 54.359 54.840 0.044 0.000 0.842 78 L CB 2.582 44.662 42.059 0.034 0.000 1.422 78 L HN 0.786 nan 8.230 nan 0.000 0.422 79 S N -0.815 114.892 115.700 0.013 0.000 2.596 79 S HA 0.944 5.415 4.470 0.001 0.000 0.270 79 S C -0.525 174.075 174.600 -0.001 0.000 1.155 79 S CA -0.184 58.021 58.200 0.008 0.000 0.827 79 S CB 2.017 65.223 63.200 0.010 0.000 1.130 79 S HN 1.492 nan 8.310 nan 0.000 0.467 80 G N 0.717 109.516 108.800 -0.002 0.000 2.619 80 G HA2 -0.042 3.919 3.960 0.001 0.000 0.686 80 G HA3 -0.042 3.919 3.960 0.001 0.000 0.686 80 G C 0.036 174.930 174.900 -0.010 0.000 1.256 80 G CA 0.176 45.273 45.100 -0.006 0.000 0.826 80 G HN 1.051 nan 8.290 nan 0.000 0.619 81 Q N -0.423 119.371 119.800 -0.010 0.000 2.123 81 Q HA -0.057 4.283 4.340 0.001 0.000 0.199 81 Q C 2.515 178.502 176.000 -0.021 0.000 0.966 81 Q CA 2.100 57.895 55.803 -0.012 0.000 0.845 81 Q CB -0.142 28.591 28.738 -0.008 0.000 0.907 81 Q HN 0.726 nan 8.270 nan 0.000 0.439 82 Q N -0.351 119.436 119.800 -0.022 0.000 2.096 82 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 82 Q C 2.075 178.049 176.000 -0.044 0.000 0.982 82 Q CA 1.333 57.117 55.803 -0.031 0.000 0.850 82 Q CB -0.173 28.548 28.738 -0.028 0.000 0.901 82 Q HN 0.515 nan 8.270 nan 0.000 0.422 83 A N 0.954 123.748 122.820 -0.042 0.000 1.933 83 A HA -0.105 4.215 4.320 0.001 0.000 0.218 83 A C 2.262 179.806 177.584 -0.066 0.000 1.175 83 A CA 1.530 53.531 52.037 -0.060 0.000 0.628 83 A CB -0.610 18.365 19.000 -0.041 0.000 0.814 83 A HN 0.402 nan 8.150 nan 0.000 0.444 84 A N -0.944 121.850 122.820 -0.043 0.000 1.873 84 A HA -0.150 4.171 4.320 0.001 0.000 0.215 84 A C 2.291 179.847 177.584 -0.047 0.000 1.186 84 A CA 1.627 53.641 52.037 -0.038 0.000 0.616 84 A CB -1.250 17.737 19.000 -0.022 0.000 0.823 84 A HN 0.592 nan 8.150 nan 0.000 0.442 85 C N -0.194 119.078 119.300 -0.046 0.000 2.425 85 C HA -0.080 4.381 4.460 0.001 0.000 0.277 85 C C 2.260 177.210 174.990 -0.067 0.000 1.280 85 C CA 1.001 59.988 59.018 -0.051 0.000 1.744 85 C CB -1.142 26.571 27.740 -0.045 0.000 1.989 85 C HN 0.587 nan 8.230 nan 0.000 0.491 86 D N 0.578 120.929 120.400 -0.082 0.000 2.178 86 D HA -0.080 4.560 4.640 0.001 0.000 0.202 86 D C 2.129 178.350 176.300 -0.131 0.000 0.974 86 D CA 1.024 54.959 54.000 -0.107 0.000 0.841 86 D CB -0.315 40.407 40.800 -0.129 0.000 0.953 86 D HN 0.362 nan 8.370 nan 0.000 0.478 87 M N 0.323 119.846 119.600 -0.129 0.000 2.254 87 M HA 0.024 4.505 4.480 0.001 0.000 0.265 87 M C 2.088 178.348 176.300 -0.067 0.000 1.066 87 M CA 0.531 55.758 55.300 -0.121 0.000 1.123 87 M CB -0.880 31.669 32.600 -0.086 0.000 1.388 87 M HN -0.064 nan 8.290 nan 0.000 0.425 88 A N -0.487 122.297 122.820 -0.059 0.000 2.167 88 A HA 0.321 4.642 4.320 0.001 0.000 0.214 88 A C 1.913 179.468 177.584 -0.049 0.000 1.151 88 A CA 1.259 53.267 52.037 -0.047 0.000 0.735 88 A CB -0.408 18.562 19.000 -0.049 0.000 0.802 88 A HN 0.430 nan 8.150 nan 0.000 0.467 89 A N -0.716 122.070 122.820 -0.057 0.000 2.538 89 A HA 0.526 4.846 4.320 0.001 0.000 0.269 89 A C 0.408 177.965 177.584 -0.044 0.000 1.231 89 A CA -0.442 51.564 52.037 -0.052 0.000 0.948 89 A CB -0.193 18.772 19.000 -0.059 0.000 1.110 89 A HN 0.326 nan 8.150 nan 0.000 0.529 90 L N 0.996 122.192 121.223 -0.044 0.000 2.559 90 L HA -0.045 4.296 4.340 0.001 0.000 0.274 90 L C 1.713 178.582 176.870 -0.001 0.000 1.205 90 L CA 0.009 54.833 54.840 -0.026 0.000 0.907 90 L CB 0.393 42.449 42.059 -0.005 0.000 1.153 90 L HN 0.599 nan 8.230 nan 0.000 0.490 91 E N 2.345 122.546 120.200 0.002 0.000 2.147 91 E HA -0.267 4.083 4.350 0.001 0.000 0.199 91 E C 0.988 177.600 176.600 0.020 0.000 1.005 91 E CA 1.797 58.203 56.400 0.009 0.000 0.810 91 E CB 0.178 29.884 29.700 0.010 0.000 0.736 91 E HN 0.824 nan 8.360 nan 0.000 0.460 92 D N -0.253 120.167 120.400 0.034 0.000 2.336 92 D HA -0.001 4.639 4.640 0.001 0.000 0.228 92 D C -0.083 176.244 176.300 0.046 0.000 1.120 92 D CA -0.077 53.947 54.000 0.040 0.000 0.839 92 D CB 0.296 41.126 40.800 0.050 0.000 0.932 92 D HN -0.065 nan 8.370 nan 0.000 0.509 93 V N 1.505 121.442 119.914 0.038 0.000 2.427 93 V HA 0.094 4.215 4.120 0.001 0.000 0.286 93 V C 0.692 176.808 176.094 0.036 0.000 1.034 93 V CA -0.547 61.778 62.300 0.041 0.000 0.893 93 V CB 2.040 33.882 31.823 0.031 0.000 0.982 93 V HN -0.031 nan 8.190 nan 0.000 0.452 94 D N 2.270 122.699 120.400 0.049 0.000 2.269 94 D HA 0.080 4.721 4.640 0.001 0.000 0.220 94 D C 0.394 176.723 176.300 0.049 0.000 0.962 94 D CA 0.812 54.844 54.000 0.052 0.000 0.884 94 D CB 0.579 41.421 40.800 0.070 0.000 1.023 94 D HN 0.609 nan 8.370 nan 0.000 0.484 95 Q N 0.460 120.292 119.800 0.054 0.000 2.375 95 Q HA 0.522 4.863 4.340 0.001 0.000 0.271 95 Q C -0.913 175.092 176.000 0.009 0.000 1.074 95 Q CA -0.770 55.053 55.803 0.034 0.000 0.808 95 Q CB 3.680 32.450 28.738 0.054 0.000 1.327 95 Q HN -0.048 nan 8.270 nan 0.000 0.441 96 V N 0.776 120.682 119.914 -0.015 0.000 2.483 96 V HA 0.603 4.724 4.120 0.001 0.000 0.297 96 V C -0.908 175.162 176.094 -0.042 0.000 1.027 96 V CA -0.934 61.351 62.300 -0.026 0.000 0.855 96 V CB 1.496 33.302 31.823 -0.028 0.000 0.995 96 V HN 0.884 nan 8.190 nan 0.000 0.424 97 M N 7.028 126.598 119.600 -0.051 0.000 2.266 97 M HA 0.644 5.125 4.480 0.001 0.000 0.340 97 M C 0.349 176.621 176.300 -0.046 0.000 1.486 97 M CA 0.068 55.331 55.300 -0.061 0.000 1.209 97 M CB 0.164 32.715 32.600 -0.080 0.000 1.714 97 M HN 1.054 nan 8.290 nan 0.000 0.459 98 A N 5.021 127.818 122.820 -0.039 0.000 2.807 98 A HA 0.650 4.971 4.320 0.001 0.000 0.307 98 A C 0.722 178.295 177.584 -0.018 0.000 1.532 98 A CA 0.052 52.076 52.037 -0.021 0.000 1.215 98 A CB -0.766 18.230 19.000 -0.008 0.000 1.127 98 A HN 1.077 nan 8.150 nan 0.000 0.543 99 A N 2.830 125.638 122.820 -0.021 0.000 2.503 99 A HA 0.440 4.761 4.320 0.001 0.000 0.263 99 A C 0.401 177.979 177.584 -0.009 0.000 1.258 99 A CA -0.127 51.899 52.037 -0.018 0.000 0.936 99 A CB -0.060 18.923 19.000 -0.029 0.000 1.070 99 A HN 0.660 nan 8.150 nan 0.000 0.522 100 I N 0.760 121.327 120.570 -0.004 0.000 2.416 100 I HA 0.199 4.370 4.170 0.001 0.000 0.288 100 I C 0.286 176.406 176.117 0.005 0.000 1.051 100 I CA -0.079 61.221 61.300 0.000 0.000 1.375 100 I CB 1.403 39.404 38.000 0.002 0.000 1.407 100 I HN 0.030 nan 8.210 nan 0.000 0.516 101 V N 6.540 126.457 119.914 0.005 0.000 3.234 101 V HA 0.855 4.976 4.120 0.001 0.000 0.317 101 V C 0.707 176.804 176.094 0.004 0.000 1.081 101 V CA 0.698 63.001 62.300 0.005 0.000 1.037 101 V CB 1.447 33.274 31.823 0.008 0.000 1.148 101 V HN 1.042 nan 8.190 nan 0.000 0.453 102 G N 1.934 110.735 108.800 0.001 0.000 2.698 102 G HA2 0.012 3.973 3.960 0.001 0.000 0.233 102 G HA3 0.012 3.973 3.960 0.001 0.000 0.233 102 G C 0.887 175.783 174.900 -0.007 0.000 1.352 102 G CA 0.181 45.280 45.100 -0.001 0.000 0.879 102 G HN 1.984 nan 8.290 nan 0.000 0.567 103 A N -0.281 122.535 122.820 -0.007 0.000 1.978 103 A HA 0.421 4.742 4.320 0.001 0.000 0.220 103 A C 2.204 179.790 177.584 0.003 0.000 1.170 103 A CA 2.678 54.710 52.037 -0.008 0.000 0.636 103 A CB -0.949 18.047 19.000 -0.006 0.000 0.810 103 A HN 2.602 nan 8.150 nan 0.000 0.448 104 A N -2.659 120.165 122.820 0.005 0.000 2.346 104 A HA 0.452 4.773 4.320 0.001 0.000 0.255 104 A C 1.887 179.480 177.584 0.016 0.000 1.113 104 A CA 0.536 52.579 52.037 0.010 0.000 0.798 104 A CB -0.634 18.370 19.000 0.007 0.000 1.073 104 A HN 2.020 nan 8.150 nan 0.000 0.502 105 G N -1.367 107.445 108.800 0.020 0.000 2.353 105 G HA2 -0.272 3.688 3.960 0.001 0.000 0.258 105 G HA3 -0.272 3.688 3.960 0.001 0.000 0.258 105 G C 0.898 175.837 174.900 0.066 0.000 1.013 105 G CA 0.942 46.059 45.100 0.030 0.000 0.622 105 G HN 0.935 nan 8.290 nan 0.000 0.535 106 L N 0.695 121.962 121.223 0.074 0.000 1.976 106 L HA 0.192 4.533 4.340 0.001 0.000 0.209 106 L C 3.035 180.029 176.870 0.206 0.000 1.071 106 L CA 2.408 57.343 54.840 0.158 0.000 0.746 106 L CB -0.864 41.248 42.059 0.087 0.000 0.890 106 L HN 0.442 nan 8.230 nan 0.000 0.432 107 L N -0.940 120.342 121.223 0.099 0.000 2.083 107 L HA -0.169 4.171 4.340 0.001 0.000 0.209 107 L C -0.214 176.658 176.870 0.002 0.000 1.083 107 L CA 1.146 56.012 54.840 0.043 0.000 0.752 107 L CB -1.665 40.404 42.059 0.017 0.000 0.899 107 L HN 0.255 nan 8.230 nan 0.000 0.433 108 P HA -0.154 nan 4.420 nan 0.000 0.217 108 P C 1.742 179.027 177.300 -0.025 0.000 1.150 108 P CA 1.832 64.924 63.100 -0.014 0.000 0.832 108 P CB -0.123 31.574 31.700 -0.005 0.000 0.787 109 T N -2.396 112.165 114.554 0.012 0.000 2.857 109 T HA -0.104 4.247 4.350 0.001 0.000 0.266 109 T C 1.767 176.378 174.700 -0.148 0.000 1.048 109 T CA 0.726 62.823 62.100 -0.005 0.000 1.139 109 T CB -1.215 67.726 68.868 0.121 0.000 0.874 109 T HN -0.112 nan 8.240 nan 0.000 0.455 110 L N 1.765 122.841 121.223 -0.245 0.000 2.131 110 L HA 0.292 4.632 4.340 0.001 0.000 0.210 110 L C 2.808 179.506 176.870 -0.287 0.000 1.092 110 L CA 1.525 56.047 54.840 -0.530 0.000 0.759 110 L CB -1.277 40.464 42.059 -0.530 0.000 0.903 110 L HN 0.403 nan 8.230 nan 0.000 0.435 111 A N -0.593 122.128 122.820 -0.164 0.000 1.902 111 A HA -0.105 4.215 4.320 0.001 0.000 0.217 111 A C 2.454 179.970 177.584 -0.114 0.000 1.181 111 A CA 1.746 53.711 52.037 -0.119 0.000 0.623 111 A CB -1.047 17.904 19.000 -0.081 0.000 0.818 111 A HN 0.538 nan 8.150 nan 0.000 0.443 112 A N -0.096 122.657 122.820 -0.111 0.000 1.898 112 A HA -0.042 4.278 4.320 0.001 0.000 0.216 112 A C 2.119 179.638 177.584 -0.108 0.000 1.181 112 A CA 1.432 53.415 52.037 -0.091 0.000 0.620 112 A CB -0.583 18.373 19.000 -0.073 0.000 0.819 112 A HN 0.487 nan 8.150 nan 0.000 0.442 113 I N -1.249 119.225 120.570 -0.160 0.000 2.179 113 I HA -0.245 3.925 4.170 0.001 0.000 0.242 113 I C 2.667 178.697 176.117 -0.145 0.000 1.088 113 I CA 1.489 62.685 61.300 -0.172 0.000 1.357 113 I CB -0.231 37.597 38.000 -0.287 0.000 1.051 113 I HN 0.175 nan 8.210 nan 0.000 0.409 114 R N 0.889 121.293 120.500 -0.160 0.000 2.193 114 R HA -0.039 4.301 4.340 0.001 0.000 0.229 114 R C 1.768 178.018 176.300 -0.082 0.000 1.110 114 R CA 1.211 57.238 56.100 -0.122 0.000 0.988 114 R CB -0.348 29.877 30.300 -0.126 0.000 0.871 114 R HN 0.375 nan 8.270 nan 0.000 0.458 115 A N -0.966 121.808 122.820 -0.075 0.000 2.379 115 A HA 0.354 4.674 4.320 0.001 0.000 0.236 115 A C 1.135 178.695 177.584 -0.041 0.000 1.272 115 A CA 0.370 52.376 52.037 -0.052 0.000 0.886 115 A CB -0.395 18.576 19.000 -0.048 0.000 0.962 115 A HN 0.335 nan 8.150 nan 0.000 0.504 116 G N 0.154 108.925 108.800 -0.047 0.000 2.225 116 G HA2 -0.300 3.661 3.960 0.001 0.000 0.267 116 G HA3 -0.300 3.661 3.960 0.001 0.000 0.267 116 G C 0.264 175.152 174.900 -0.020 0.000 1.024 116 G CA 0.987 46.068 45.100 -0.033 0.000 0.784 116 G HN 0.633 nan 8.290 nan 0.000 0.507 117 K N -0.475 119.909 120.400 -0.027 0.000 2.127 117 K HA 0.521 4.842 4.320 0.001 0.000 0.240 117 K C 0.371 176.963 176.600 -0.013 0.000 1.024 117 K CA -0.375 55.904 56.287 -0.012 0.000 0.918 117 K CB 0.585 33.075 32.500 -0.015 0.000 1.108 117 K HN 0.049 nan 8.250 nan 0.000 0.485 118 T N 1.698 116.255 114.554 0.004 0.000 2.761 118 T HA 0.272 4.622 4.350 0.001 0.000 0.296 118 T C -0.151 174.529 174.700 -0.033 0.000 0.934 118 T CA -0.310 61.788 62.100 -0.003 0.000 1.091 118 T CB -0.063 68.831 68.868 0.043 0.000 0.896 118 T HN 0.197 nan 8.240 nan 0.000 0.515 119 I N 4.476 125.005 120.570 -0.067 0.000 2.321 119 I HA 0.240 4.410 4.170 0.001 0.000 0.291 119 I C -0.488 175.566 176.117 -0.105 0.000 0.998 119 I CA -0.567 60.688 61.300 -0.076 0.000 1.227 119 I CB 1.250 39.206 38.000 -0.074 0.000 1.368 119 I HN 0.343 nan 8.210 nan 0.000 0.466 120 L N 7.656 128.825 121.223 -0.090 0.000 2.328 120 L HA 0.257 4.598 4.340 0.001 0.000 0.280 120 L C -0.265 176.553 176.870 -0.086 0.000 1.111 120 L CA -0.221 54.555 54.840 -0.107 0.000 0.909 120 L CB 0.131 42.135 42.059 -0.092 0.000 1.277 120 L HN 0.421 nan 8.230 nan 0.000 0.433 121 L N 3.590 124.756 121.223 -0.096 0.000 2.485 121 L HA 0.372 4.713 4.340 0.001 0.000 0.279 121 L C 0.835 177.682 176.870 -0.038 0.000 1.124 121 L CA 0.439 55.243 54.840 -0.059 0.000 0.888 121 L CB 0.403 42.420 42.059 -0.069 0.000 1.217 121 L HN 0.650 nan 8.230 nan 0.000 0.464 122 A N 4.934 127.739 122.820 -0.024 0.000 2.749 122 A HA 0.340 4.661 4.320 0.001 0.000 0.299 122 A C -0.022 177.562 177.584 -0.001 0.000 1.105 122 A CA -0.457 51.572 52.037 -0.014 0.000 0.987 122 A CB -0.461 18.523 19.000 -0.028 0.000 1.180 122 A HN 0.661 nan 8.150 nan 0.000 0.528 123 N N 0.368 119.072 118.700 0.008 0.000 2.558 123 N HA 0.195 4.935 4.740 0.001 0.000 0.285 123 N C 0.015 175.530 175.510 0.009 0.000 1.112 123 N CA -0.314 52.742 53.050 0.010 0.000 0.857 123 N CB 1.173 39.668 38.487 0.014 0.000 1.376 123 N HN 0.179 nan 8.380 nan 0.000 0.526 124 K N 1.740 122.152 120.400 0.021 0.000 2.103 124 K HA -0.132 4.189 4.320 0.001 0.000 0.204 124 K C 1.178 177.770 176.600 -0.014 0.000 1.052 124 K CA 0.987 57.294 56.287 0.033 0.000 0.945 124 K CB 0.220 32.758 32.500 0.064 0.000 0.722 124 K HN 0.545 nan 8.250 nan 0.000 0.443 125 E N 1.198 121.379 120.200 -0.032 0.000 2.136 125 E HA -0.233 4.117 4.350 0.001 0.000 0.202 125 E C 1.733 178.219 176.600 -0.190 0.000 1.019 125 E CA 1.956 58.310 56.400 -0.077 0.000 0.819 125 E CB -0.081 29.582 29.700 -0.061 0.000 0.739 125 E HN 0.107 nan 8.360 nan 0.000 0.458 126 S N -0.566 114.994 115.700 -0.234 0.000 2.359 126 S HA -0.173 4.297 4.470 0.001 0.000 0.222 126 S C 1.605 175.858 174.600 -0.578 0.000 1.038 126 S CA 1.389 59.256 58.200 -0.556 0.000 1.051 126 S CB -0.310 62.744 63.200 -0.244 0.000 0.944 126 S HN 0.207 nan 8.310 nan 0.000 0.433 127 L N 0.841 121.910 121.223 -0.258 0.000 2.341 127 L HA 0.136 4.476 4.340 0.001 0.000 0.214 127 L C 2.049 178.927 176.870 0.012 0.000 1.115 127 L CA 0.831 55.585 54.840 -0.144 0.000 0.820 127 L CB -0.696 41.343 42.059 -0.034 0.000 0.944 127 L HN 0.146 nan 8.230 nan 0.000 0.452 128 V N -0.893 119.022 119.914 0.002 0.000 2.488 128 V HA -0.174 3.947 4.120 0.001 0.000 0.246 128 V C 2.374 178.485 176.094 0.028 0.000 1.046 128 V CA 2.009 64.359 62.300 0.084 0.000 1.053 128 V CB -0.656 31.204 31.823 0.062 0.000 0.679 128 V HN 0.656 nan 8.190 nan 0.000 0.458 129 T N -4.152 110.341 114.554 -0.100 0.000 3.042 129 T HA -0.028 4.323 4.350 0.001 0.000 0.245 129 T C 1.251 175.817 174.700 -0.224 0.000 1.029 129 T CA 0.828 62.851 62.100 -0.127 0.000 1.120 129 T CB -0.338 68.450 68.868 -0.134 0.000 0.917 129 T HN 0.409 nan 8.240 nan 0.000 0.467 130 C N 2.419 121.470 119.300 -0.416 0.000 2.548 130 C HA 0.667 5.128 4.460 0.001 0.000 0.297 130 C C 2.496 177.124 174.990 -0.603 0.000 1.422 130 C CA -1.056 57.658 59.018 -0.508 0.000 1.785 130 C CB -1.223 26.066 27.740 -0.752 0.000 2.593 130 C HN 0.720 nan 8.230 nan 0.000 0.545 131 G N 1.872 110.252 108.800 -0.701 0.000 2.649 131 G HA2 -0.336 3.624 3.960 0.001 0.000 0.220 131 G HA3 -0.336 3.624 3.960 0.001 0.000 0.220 131 G C 1.708 175.701 174.900 -1.511 0.000 1.189 131 G CA 1.457 45.756 45.100 -1.335 0.000 0.777 131 G HN 0.598 nan 8.290 nan 0.000 0.602 132 R N 0.121 119.602 120.500 -1.699 0.000 2.066 132 R HA 0.088 4.429 4.340 0.001 0.000 0.232 132 R C 2.712 178.751 176.300 -0.434 0.000 1.131 132 R CA 1.146 56.600 56.100 -1.077 0.000 0.955 132 R CB -0.402 29.465 30.300 -0.722 0.000 0.851 132 R HN 0.426 nan 8.270 nan 0.000 0.432 133 L N -0.259 120.790 121.223 -0.289 0.000 1.989 133 L HA -0.202 4.139 4.340 0.001 0.000 0.211 133 L C 2.443 179.358 176.870 0.074 0.000 1.071 133 L CA 1.735 56.543 54.840 -0.054 0.000 0.749 133 L CB -0.662 41.426 42.059 0.048 0.000 0.890 133 L HN 0.229 nan 8.230 nan 0.000 0.431 134 F N -1.053 118.751 119.950 -0.243 0.000 2.146 134 F HA -0.230 4.297 4.527 0.001 0.000 0.298 134 F C 2.673 178.377 175.800 -0.160 0.000 1.096 134 F CA 0.431 58.321 58.000 -0.182 0.000 1.275 134 F CB -0.104 38.789 39.000 -0.179 0.000 1.008 134 F HN 0.079 nan 8.300 nan 0.000 0.480 135 M N -0.335 119.256 119.600 -0.015 0.000 2.229 135 M HA -0.173 4.307 4.480 0.001 0.000 0.264 135 M C 1.458 177.756 176.300 -0.003 0.000 1.063 135 M CA 1.426 56.717 55.300 -0.015 0.000 1.114 135 M CB -1.049 31.542 32.600 -0.015 0.000 1.387 135 M HN 0.037 nan 8.290 nan 0.000 0.420 136 D N 0.449 120.828 120.400 -0.034 0.000 2.149 136 D HA 0.009 4.650 4.640 0.001 0.000 0.201 136 D C 2.024 178.313 176.300 -0.018 0.000 0.972 136 D CA 1.372 55.365 54.000 -0.012 0.000 0.835 136 D CB -0.036 40.746 40.800 -0.031 0.000 0.966 136 D HN 0.286 nan 8.370 nan 0.000 0.476 137 A N 0.763 123.552 122.820 -0.051 0.000 1.873 137 A HA -0.131 4.190 4.320 0.001 0.000 0.215 137 A C 2.416 179.953 177.584 -0.079 0.000 1.186 137 A CA 1.859 53.842 52.037 -0.091 0.000 0.616 137 A CB -0.872 18.014 19.000 -0.189 0.000 0.823 137 A HN 0.229 nan 8.150 nan 0.000 0.442 138 V N -1.090 118.784 119.914 -0.066 0.000 2.626 138 V HA -0.160 3.961 4.120 0.001 0.000 0.252 138 V C 2.058 178.149 176.094 -0.006 0.000 1.067 138 V CA 2.592 64.863 62.300 -0.047 0.000 1.081 138 V CB -0.703 31.098 31.823 -0.036 0.000 0.686 138 V HN 0.553 nan 8.190 nan 0.000 0.468 139 K N -0.405 120.013 120.400 0.029 0.000 2.057 139 K HA -0.171 4.149 4.320 0.001 0.000 0.206 139 K C 2.391 179.022 176.600 0.052 0.000 1.050 139 K CA 1.908 58.245 56.287 0.084 0.000 0.935 139 K CB -0.171 32.413 32.500 0.140 0.000 0.715 139 K HN 0.647 nan 8.250 nan 0.000 0.439 140 Q N -0.460 119.352 119.800 0.021 0.000 2.046 140 Q HA -0.074 4.266 4.340 0.001 0.000 0.200 140 Q C 2.036 178.031 176.000 -0.007 0.000 0.975 140 Q CA 1.662 57.470 55.803 0.008 0.000 0.836 140 Q CB 0.157 28.889 28.738 -0.010 0.000 0.896 140 Q HN 0.194 nan 8.270 nan 0.000 0.428 141 S N -0.139 115.546 115.700 -0.025 0.000 2.470 141 S HA -0.005 4.465 4.470 0.001 0.000 0.225 141 S C 0.118 174.704 174.600 -0.024 0.000 1.006 141 S CA 0.289 58.471 58.200 -0.031 0.000 0.934 141 S CB 0.245 63.415 63.200 -0.051 0.000 0.778 141 S HN 0.230 nan 8.310 nan 0.000 0.517 142 K N 0.045 120.431 120.400 -0.023 0.000 3.251 142 K HA -0.112 4.209 4.320 0.001 0.000 0.282 142 K C -0.121 176.471 176.600 -0.015 0.000 1.201 142 K CA 0.718 56.990 56.287 -0.025 0.000 0.827 142 K CB -2.355 30.129 32.500 -0.027 0.000 1.286 142 K HN 0.421 nan 8.250 nan 0.000 0.503 143 A N 0.665 123.470 122.820 -0.025 0.000 2.371 143 A HA 0.469 4.790 4.320 0.001 0.000 0.257 143 A C 0.235 177.806 177.584 -0.022 0.000 1.089 143 A CA -0.058 51.963 52.037 -0.027 0.000 0.794 143 A CB 0.621 19.588 19.000 -0.054 0.000 1.029 143 A HN 0.221 nan 8.150 nan 0.000 0.488 144 Q N 1.476 121.267 119.800 -0.015 0.000 2.303 144 Q HA 0.538 4.878 4.340 0.001 0.000 0.257 144 Q C -1.339 174.593 176.000 -0.113 0.000 0.941 144 Q CA 0.175 55.955 55.803 -0.038 0.000 0.931 144 Q CB 0.616 29.365 28.738 0.019 0.000 1.215 144 Q HN 0.622 nan 8.270 nan 0.000 0.437 145 L N 4.739 125.875 121.223 -0.145 0.000 2.292 145 L HA 0.402 4.742 4.340 0.001 0.000 0.284 145 L C -0.911 175.734 176.870 -0.375 0.000 1.065 145 L CA -0.865 53.857 54.840 -0.198 0.000 0.806 145 L CB 0.872 42.840 42.059 -0.151 0.000 1.175 145 L HN 0.547 nan 8.230 nan 0.000 0.431 146 L N 6.544 127.518 121.223 -0.416 0.000 2.388 146 L HA 0.417 4.757 4.340 0.001 0.000 0.267 146 L C -2.168 174.446 176.870 -0.427 0.000 0.995 146 L CA -2.012 52.432 54.840 -0.660 0.000 0.864 146 L CB 1.541 43.256 42.059 -0.573 0.000 1.216 146 L HN 0.291 nan 8.230 nan 0.000 0.430 147 P HA 0.064 nan 4.420 nan 0.000 0.266 147 P C 0.642 177.885 177.300 -0.095 0.000 1.215 147 P CA 0.065 63.058 63.100 -0.177 0.000 0.763 147 P CB 1.646 33.297 31.700 -0.081 0.000 0.806 148 V N 3.189 123.072 119.914 -0.052 0.000 2.825 148 V HA -0.054 4.066 4.120 0.001 0.000 0.246 148 V C 1.304 177.387 176.094 -0.018 0.000 1.068 148 V CA 1.057 63.336 62.300 -0.035 0.000 1.088 148 V CB -0.911 30.884 31.823 -0.047 0.000 0.733 148 V HN 0.603 nan 8.190 nan 0.000 0.468 149 D N 0.261 120.668 120.400 0.012 0.000 2.472 149 D HA -0.090 4.550 4.640 0.001 0.000 0.237 149 D C 1.394 177.665 176.300 -0.047 0.000 1.141 149 D CA 0.862 54.853 54.000 -0.016 0.000 0.875 149 D CB 1.565 42.370 40.800 0.008 0.000 1.192 149 D HN 0.069 nan 8.370 nan 0.000 0.450 150 S N 2.459 118.088 115.700 -0.119 0.000 2.381 150 S HA -0.307 4.163 4.470 0.001 0.000 0.230 150 S C 1.486 176.035 174.600 -0.085 0.000 1.052 150 S CA 2.102 60.192 58.200 -0.183 0.000 1.068 150 S CB -0.172 62.813 63.200 -0.357 0.000 0.918 150 S HN 0.585 nan 8.310 nan 0.000 0.448 151 E N -0.030 120.118 120.200 -0.088 0.000 2.047 151 E HA -0.056 4.295 4.350 0.001 0.000 0.191 151 E C 1.940 178.577 176.600 0.061 0.000 0.987 151 E CA 1.705 58.082 56.400 -0.039 0.000 0.799 151 E CB -0.428 29.191 29.700 -0.135 0.000 0.752 151 E HN 0.784 nan 8.360 nan 0.000 0.449 152 H N -0.711 118.445 119.070 0.143 0.000 2.423 152 H HA -0.020 4.536 4.556 0.001 0.000 0.297 152 H C 1.882 177.370 175.328 0.267 0.000 1.075 152 H CA 0.983 57.185 56.048 0.257 0.000 1.342 152 H CB 0.039 29.891 29.762 0.149 0.000 1.395 152 H HN 0.081 nan 8.280 nan 0.000 0.530 153 N N 0.670 119.507 118.700 0.228 0.000 2.106 153 N HA -0.133 4.608 4.740 0.001 0.000 0.188 153 N C 2.044 177.628 175.510 0.124 0.000 1.029 153 N CA 1.198 54.327 53.050 0.131 0.000 0.848 153 N CB -0.152 38.349 38.487 0.022 0.000 1.007 153 N HN 0.307 nan 8.380 nan 0.000 0.423 154 A N 0.529 123.412 122.820 0.105 0.000 1.908 154 A HA -0.128 4.192 4.320 0.001 0.000 0.218 154 A C 2.244 179.871 177.584 0.072 0.000 1.181 154 A CA 1.333 53.423 52.037 0.089 0.000 0.627 154 A CB -0.881 18.198 19.000 0.132 0.000 0.818 154 A HN 0.421 nan 8.150 nan 0.000 0.445 155 I N -2.149 118.474 120.570 0.089 0.000 2.179 155 I HA -0.227 3.943 4.170 0.001 0.000 0.242 155 I C 2.318 178.384 176.117 -0.085 0.000 1.088 155 I CA 1.602 62.861 61.300 -0.068 0.000 1.357 155 I CB -0.391 37.498 38.000 -0.186 0.000 1.051 155 I HN 0.428 nan 8.210 nan 0.000 0.409 156 F N 1.757 121.697 119.950 -0.017 0.000 2.065 156 F HA -0.328 4.199 4.527 0.001 0.000 0.298 156 F C 2.684 178.500 175.800 0.026 0.000 1.112 156 F CA 1.929 59.964 58.000 0.058 0.000 1.212 156 F CB -0.417 38.669 39.000 0.142 0.000 0.975 156 F HN 0.067 nan 8.300 nan 0.000 0.476 157 Q N -0.738 119.144 119.800 0.137 0.000 2.234 157 Q HA -0.151 4.190 4.340 0.001 0.000 0.206 157 Q C 1.836 177.846 176.000 0.016 0.000 0.980 157 Q CA 1.578 57.411 55.803 0.050 0.000 0.869 157 Q CB -0.284 28.431 28.738 -0.038 0.000 0.912 157 Q HN 0.343 nan 8.270 nan 0.000 0.436 158 S N -0.093 115.603 115.700 -0.007 0.000 2.577 158 S HA 0.122 4.593 4.470 0.001 0.000 0.219 158 S C 0.013 174.639 174.600 0.043 0.000 0.962 158 S CA -0.183 58.032 58.200 0.026 0.000 0.921 158 S CB 0.299 63.512 63.200 0.022 0.000 0.789 158 S HN 0.060 nan 8.310 nan 0.000 0.497 159 L N 3.435 124.618 121.223 -0.067 0.000 2.343 159 L HA 0.521 4.862 4.340 0.001 0.000 0.275 159 L C -2.179 174.696 176.870 0.009 0.000 1.056 159 L CA -2.400 52.392 54.840 -0.080 0.000 0.804 159 L CB 0.296 42.209 42.059 -0.244 0.000 1.203 159 L HN -0.046 nan 8.230 nan 0.000 0.440 160 P HA -0.006 nan 4.420 nan 0.000 0.272 160 P C 0.169 177.512 177.300 0.070 0.000 1.223 160 P CA -0.293 62.865 63.100 0.098 0.000 0.784 160 P CB 0.670 32.456 31.700 0.144 0.000 0.923 161 Q N 2.159 122.019 119.800 0.100 0.000 2.156 161 Q HA -0.184 4.156 4.340 0.001 0.000 0.211 161 Q C -0.893 175.252 176.000 0.241 0.000 0.995 161 Q CA 2.722 58.639 55.803 0.191 0.000 0.877 161 Q CB -1.863 26.957 28.738 0.136 0.000 0.920 161 Q HN 0.385 nan 8.270 nan 0.000 0.416 162 P HA -0.103 nan 4.420 nan 0.000 0.219 162 P C 1.177 178.583 177.300 0.176 0.000 1.146 162 P CA 1.162 64.344 63.100 0.136 0.000 0.808 162 P CB -0.094 31.660 31.700 0.091 0.000 0.779 163 I N -1.182 119.471 120.570 0.140 0.000 2.480 163 I HA -0.178 3.993 4.170 0.001 0.000 0.251 163 I C 2.391 178.592 176.117 0.139 0.000 1.124 163 I CA 1.052 62.431 61.300 0.133 0.000 1.444 163 I CB -0.509 37.535 38.000 0.073 0.000 1.098 163 I HN -0.061 nan 8.210 nan 0.000 0.428 164 Q N 0.146 119.977 119.800 0.050 0.000 2.096 164 Q HA -0.255 4.085 4.340 0.001 0.000 0.204 164 Q C 1.618 177.733 176.000 0.192 0.000 0.982 164 Q CA 1.678 57.423 55.803 -0.097 0.000 0.850 164 Q CB -0.224 28.361 28.738 -0.255 0.000 0.901 164 Q HN 0.612 nan 8.270 nan 0.000 0.422 165 H N -0.571 118.677 119.070 0.297 0.000 2.547 165 H HA 0.140 4.696 4.556 0.001 0.000 0.266 165 H C 0.043 175.474 175.328 0.172 0.000 0.988 165 H CA 0.369 56.614 56.048 0.328 0.000 1.147 165 H CB 0.401 30.336 29.762 0.289 0.000 1.365 165 H HN 0.133 nan 8.280 nan 0.000 0.589 166 N N 0.436 119.280 118.700 0.239 0.000 2.598 166 N HA 0.073 4.814 4.740 0.001 0.000 0.295 166 N C -0.792 174.846 175.510 0.214 0.000 1.729 166 N CA -0.090 53.058 53.050 0.162 0.000 0.877 166 N CB 1.069 39.656 38.487 0.167 0.000 1.405 166 N HN 0.177 nan 8.380 nan 0.000 0.491 167 L N 0.079 121.417 121.223 0.192 0.000 2.573 167 L HA -0.107 4.233 4.340 0.001 0.000 0.290 167 L C 1.752 178.732 176.870 0.184 0.000 1.247 167 L CA 1.273 56.230 54.840 0.195 0.000 0.876 167 L CB 0.126 42.265 42.059 0.132 0.000 1.123 167 L HN 0.539 nan 8.230 nan 0.000 0.505 168 G N 2.249 111.158 108.800 0.181 0.000 2.674 168 G HA2 -0.436 3.525 3.960 0.001 0.000 0.236 168 G HA3 -0.436 3.525 3.960 0.001 0.000 0.236 168 G C 0.756 175.778 174.900 0.204 0.000 1.178 168 G CA 1.041 46.246 45.100 0.174 0.000 0.721 168 G HN 0.744 nan 8.290 nan 0.000 0.515 169 Y N 2.406 122.761 120.300 0.092 0.000 2.395 169 Y HA 0.580 5.131 4.550 0.001 0.000 0.293 169 Y C 2.046 177.996 175.900 0.083 0.000 1.123 169 Y CA 1.307 59.457 58.100 0.082 0.000 1.227 169 Y CB -0.326 38.180 38.460 0.076 0.000 1.012 169 Y HN 0.681 nan 8.280 nan 0.000 0.552 170 A N 0.535 123.547 122.820 0.319 0.000 2.332 170 A HA 0.162 4.482 4.320 0.001 0.000 0.258 170 A C -0.553 177.101 177.584 0.116 0.000 1.087 170 A CA -0.199 51.974 52.037 0.226 0.000 0.802 170 A CB -0.052 19.076 19.000 0.213 0.000 1.042 170 A HN 0.395 nan 8.150 nan 0.000 0.489 171 D N 1.942 122.389 120.400 0.079 0.000 2.329 171 D HA 0.324 4.964 4.640 0.001 0.000 0.232 171 D C 0.875 177.196 176.300 0.035 0.000 1.088 171 D CA -0.330 53.694 54.000 0.040 0.000 0.835 171 D CB 0.960 41.772 40.800 0.020 0.000 1.078 171 D HN 0.466 nan 8.370 nan 0.000 0.495 172 L N 3.160 124.393 121.223 0.016 0.000 2.017 172 L HA -0.139 4.201 4.340 0.001 0.000 0.208 172 L C 2.431 179.286 176.870 -0.025 0.000 1.073 172 L CA 1.066 55.895 54.840 -0.019 0.000 0.745 172 L CB -0.277 41.753 42.059 -0.049 0.000 0.894 172 L HN 0.570 nan 8.230 nan 0.000 0.432 173 E N -0.219 119.970 120.200 -0.018 0.000 2.058 173 E HA -0.257 4.093 4.350 0.001 0.000 0.194 173 E C 2.233 178.835 176.600 0.004 0.000 0.997 173 E CA 1.121 57.513 56.400 -0.013 0.000 0.801 173 E CB 0.089 29.782 29.700 -0.011 0.000 0.746 173 E HN 0.385 nan 8.360 nan 0.000 0.450 174 Q N 0.182 119.990 119.800 0.013 0.000 2.291 174 Q HA -0.120 4.220 4.340 0.001 0.000 0.206 174 Q C 0.693 176.714 176.000 0.035 0.000 0.976 174 Q CA 1.074 56.892 55.803 0.024 0.000 0.875 174 Q CB -0.232 28.522 28.738 0.028 0.000 0.927 174 Q HN 0.287 nan 8.270 nan 0.000 0.450 175 N N -0.980 117.742 118.700 0.037 0.000 2.279 175 N HA 0.205 4.945 4.740 0.001 0.000 0.226 175 N C 0.434 175.993 175.510 0.082 0.000 1.126 175 N CA 0.551 53.636 53.050 0.058 0.000 0.846 175 N CB 0.987 39.511 38.487 0.063 0.000 1.050 175 N HN 0.263 nan 8.380 nan 0.000 0.502 176 G N -0.439 108.398 108.800 0.061 0.000 2.155 176 G HA2 -0.270 3.690 3.960 0.001 0.000 0.257 176 G HA3 -0.270 3.690 3.960 0.001 0.000 0.257 176 G C -0.094 174.832 174.900 0.044 0.000 0.983 176 G CA 0.156 45.313 45.100 0.094 0.000 0.676 176 G HN 0.212 nan 8.290 nan 0.000 0.528 177 V N 0.769 120.627 119.914 -0.093 0.000 2.432 177 V HA 0.358 4.478 4.120 0.001 0.000 0.275 177 V C 1.610 177.593 176.094 -0.186 0.000 1.043 177 V CA 0.024 62.147 62.300 -0.295 0.000 0.925 177 V CB 1.564 33.185 31.823 -0.337 0.000 0.985 177 V HN 0.095 nan 8.190 nan 0.000 0.466 178 V N 3.535 123.333 119.914 -0.194 0.000 2.500 178 V HA 0.093 4.214 4.120 0.001 0.000 0.243 178 V C 0.819 176.837 176.094 -0.127 0.000 1.039 178 V CA 1.460 63.690 62.300 -0.118 0.000 1.053 178 V CB 0.314 32.087 31.823 -0.083 0.000 0.695 178 V HN 0.990 nan 8.190 nan 0.000 0.463 179 S N -1.356 114.241 115.700 -0.172 0.000 2.615 179 S HA 0.542 5.012 4.470 0.001 0.000 0.268 179 S C -1.511 172.979 174.600 -0.182 0.000 1.146 179 S CA -0.793 57.318 58.200 -0.148 0.000 0.818 179 S CB 1.760 64.903 63.200 -0.096 0.000 1.111 179 S HN -0.059 nan 8.310 nan 0.000 0.465 180 I N 1.912 122.393 120.570 -0.149 0.000 2.321 180 I HA 0.386 4.557 4.170 0.001 0.000 0.291 180 I C -1.048 175.022 176.117 -0.078 0.000 0.998 180 I CA -0.689 60.521 61.300 -0.150 0.000 1.227 180 I CB 0.884 38.802 38.000 -0.137 0.000 1.368 180 I HN 0.561 nan 8.210 nan 0.000 0.466 181 L N 7.407 128.586 121.223 -0.072 0.000 2.270 181 L HA 0.309 4.649 4.340 0.001 0.000 0.286 181 L C -0.201 176.677 176.870 0.012 0.000 1.059 181 L CA -0.276 54.546 54.840 -0.030 0.000 0.839 181 L CB 0.800 42.824 42.059 -0.057 0.000 1.221 181 L HN 0.370 nan 8.230 nan 0.000 0.431 182 L N 4.267 125.521 121.223 0.051 0.000 2.265 182 L HA 0.579 4.919 4.340 0.001 0.000 0.288 182 L C 0.470 177.395 176.870 0.092 0.000 1.058 182 L CA 0.207 55.095 54.840 0.081 0.000 0.809 182 L CB 1.006 43.132 42.059 0.112 0.000 1.179 182 L HN 0.719 nan 8.230 nan 0.000 0.429 183 T N 1.769 116.389 114.554 0.110 0.000 2.925 183 T HA 0.941 5.292 4.350 0.001 0.000 0.285 183 T C -0.000 174.789 174.700 0.148 0.000 1.021 183 T CA -0.345 61.846 62.100 0.153 0.000 1.042 183 T CB 1.726 70.722 68.868 0.213 0.000 1.037 183 T HN 0.881 nan 8.240 nan 0.000 0.481 184 G N -0.200 108.684 108.800 0.140 0.000 2.690 184 G HA2 0.478 4.438 3.960 0.001 0.000 0.293 184 G HA3 0.478 4.438 3.960 0.001 0.000 0.293 184 G C 0.573 175.518 174.900 0.074 0.000 1.399 184 G CA -0.244 44.916 45.100 0.101 0.000 0.890 184 G HN 0.928 nan 8.290 nan 0.000 0.485 185 S N -0.736 114.986 115.700 0.037 0.000 2.428 185 S HA 0.267 4.737 4.470 0.001 0.000 0.230 185 S C 2.003 176.553 174.600 -0.083 0.000 1.014 185 S CA 1.402 59.573 58.200 -0.049 0.000 0.957 185 S CB -0.135 62.972 63.200 -0.155 0.000 0.784 185 S HN 2.636 nan 8.310 nan 0.000 0.499 186 G N 0.470 109.210 108.800 -0.100 0.000 2.195 186 G HA2 0.207 4.167 3.960 0.001 0.000 0.246 186 G HA3 0.207 4.167 3.960 0.001 0.000 0.246 186 G C 1.206 176.114 174.900 0.013 0.000 0.984 186 G CA 0.282 45.344 45.100 -0.064 0.000 0.633 186 G HN 1.880 nan 8.290 nan 0.000 0.525 187 G N -0.076 108.640 108.800 -0.140 0.000 2.750 187 G HA2 0.103 4.063 3.960 0.001 0.000 0.228 187 G HA3 0.103 4.063 3.960 0.001 0.000 0.228 187 G C -0.681 174.062 174.900 -0.262 0.000 1.367 187 G CA 0.505 45.460 45.100 -0.242 0.000 0.871 187 G HN 0.931 nan 8.290 nan 0.000 0.560 188 P HA 0.107 nan 4.420 nan 0.000 0.227 188 P C 1.148 178.390 177.300 -0.097 0.000 1.161 188 P CA 1.107 63.995 63.100 -0.354 0.000 0.788 188 P CB 0.026 31.398 31.700 -0.547 0.000 0.822 189 F N -0.241 119.664 119.950 -0.075 0.000 2.713 189 F HA 0.341 4.868 4.527 0.001 0.000 0.294 189 F C 2.413 178.192 175.800 -0.035 0.000 1.152 189 F CA -0.810 57.139 58.000 -0.085 0.000 1.385 189 F CB -0.150 38.760 39.000 -0.150 0.000 0.981 189 F HN -0.200 nan 8.300 nan 0.000 0.514 190 R N 1.063 121.657 120.500 0.156 0.000 2.105 190 R HA -0.175 4.166 4.340 0.001 0.000 0.239 190 R C 1.329 177.678 176.300 0.080 0.000 1.135 190 R CA 1.604 57.793 56.100 0.148 0.000 0.967 190 R CB 0.083 30.447 30.300 0.106 0.000 0.861 190 R HN 0.205 nan 8.270 nan 0.000 0.442 191 E N -0.876 119.357 120.200 0.056 0.000 2.526 191 E HA 0.101 4.452 4.350 0.001 0.000 0.208 191 E C -0.797 175.806 176.600 0.005 0.000 0.997 191 E CA -0.051 56.364 56.400 0.024 0.000 0.961 191 E CB 1.043 30.752 29.700 0.015 0.000 1.030 191 E HN 0.098 nan 8.360 nan 0.000 0.483 192 T N 3.056 117.615 114.554 0.009 0.000 2.928 192 T HA 0.113 4.463 4.350 0.001 0.000 0.305 192 T C -2.398 172.263 174.700 -0.066 0.000 1.035 192 T CA -0.978 61.096 62.100 -0.043 0.000 1.145 192 T CB 0.684 69.492 68.868 -0.100 0.000 0.963 192 T HN -0.031 nan 8.240 nan 0.000 0.545 193 P HA 0.111 nan 4.420 nan 0.000 0.264 193 P C 1.025 178.278 177.300 -0.077 0.000 1.193 193 P CA -0.087 62.975 63.100 -0.063 0.000 0.763 193 P CB 0.378 32.043 31.700 -0.058 0.000 0.810 194 L N 3.278 124.462 121.223 -0.064 0.000 2.051 194 L HA -0.256 4.084 4.340 0.001 0.000 0.214 194 L C 2.426 179.261 176.870 -0.058 0.000 1.076 194 L CA 1.678 56.480 54.840 -0.063 0.000 0.758 194 L CB -0.675 41.353 42.059 -0.052 0.000 0.890 194 L HN 0.514 nan 8.230 nan 0.000 0.433 195 R N -0.644 119.825 120.500 -0.052 0.000 2.285 195 R HA -0.116 4.224 4.340 0.001 0.000 0.213 195 R C 0.691 176.956 176.300 -0.058 0.000 1.068 195 R CA 1.288 57.361 56.100 -0.046 0.000 1.004 195 R CB -0.479 29.799 30.300 -0.037 0.000 0.873 195 R HN 0.346 nan 8.270 nan 0.000 0.467 196 D N 1.123 121.471 120.400 -0.087 0.000 2.346 196 D HA 0.087 4.728 4.640 0.001 0.000 0.206 196 D C 1.972 178.167 176.300 -0.174 0.000 1.001 196 D CA 0.274 54.201 54.000 -0.121 0.000 0.871 196 D CB 0.073 40.787 40.800 -0.142 0.000 0.943 196 D HN 0.172 nan 8.370 nan 0.000 0.518 197 L N 0.678 121.807 121.223 -0.157 0.000 2.127 197 L HA -0.150 4.190 4.340 0.001 0.000 0.211 197 L C 2.335 179.213 176.870 0.014 0.000 1.089 197 L CA 1.080 55.836 54.840 -0.141 0.000 0.757 197 L CB -0.455 41.634 42.059 0.050 0.000 0.899 197 L HN 0.003 nan 8.230 nan 0.000 0.434 198 A N -0.165 122.662 122.820 0.011 0.000 2.070 198 A HA -0.159 4.161 4.320 0.001 0.000 0.220 198 A C 2.223 179.834 177.584 0.045 0.000 1.159 198 A CA 1.946 54.009 52.037 0.043 0.000 0.656 198 A CB -0.647 18.360 19.000 0.012 0.000 0.800 198 A HN 0.530 nan 8.150 nan 0.000 0.453 199 T N -3.924 110.622 114.554 -0.013 0.000 3.054 199 T HA 0.342 4.693 4.350 0.001 0.000 0.255 199 T C 0.643 175.327 174.700 -0.027 0.000 1.035 199 T CA -0.379 61.715 62.100 -0.009 0.000 0.941 199 T CB -0.270 68.577 68.868 -0.035 0.000 1.026 199 T HN 0.109 nan 8.240 nan 0.000 0.533 200 M N 4.091 123.625 119.600 -0.111 0.000 2.249 200 M HA 0.234 4.714 4.480 0.001 0.000 0.340 200 M C 0.891 177.268 176.300 0.127 0.000 1.166 200 M CA 0.318 55.512 55.300 -0.177 0.000 1.115 200 M CB 0.305 32.489 32.600 -0.693 0.000 1.606 200 M HN 0.462 nan 8.290 nan 0.000 0.448 201 T N -0.000 114.630 114.554 0.127 0.000 2.912 201 T HA 0.447 4.798 4.350 0.001 0.000 0.280 201 T C -2.108 172.697 174.700 0.175 0.000 0.989 201 T CA -1.777 60.403 62.100 0.134 0.000 0.995 201 T CB 1.300 70.188 68.868 0.034 0.000 1.077 201 T HN 0.319 nan 8.240 nan 0.000 0.531 202 P HA -0.067 nan 4.420 nan 0.000 0.215 202 P C 0.905 178.211 177.300 0.009 0.000 1.153 202 P CA 1.041 64.001 63.100 -0.233 0.000 0.853 202 P CB -0.020 31.437 31.700 -0.406 0.000 0.788 203 D N -1.098 119.301 120.400 -0.002 0.000 2.144 203 D HA -0.151 4.490 4.640 0.001 0.000 0.199 203 D C 2.072 178.401 176.300 0.049 0.000 0.984 203 D CA 1.126 55.135 54.000 0.014 0.000 0.834 203 D CB -0.505 40.295 40.800 -0.000 0.000 0.955 203 D HN 0.304 nan 8.370 nan 0.000 0.465 204 Q N -0.046 119.817 119.800 0.105 0.000 2.123 204 Q HA 0.034 4.375 4.340 0.001 0.000 0.199 204 Q C 2.139 178.228 176.000 0.148 0.000 0.966 204 Q CA 1.192 57.092 55.803 0.162 0.000 0.845 204 Q CB -0.022 28.848 28.738 0.220 0.000 0.907 204 Q HN 0.213 nan 8.270 nan 0.000 0.439 205 A N 0.104 123.052 122.820 0.213 0.000 1.969 205 A HA -0.125 4.195 4.320 0.001 0.000 0.218 205 A C 1.875 179.398 177.584 -0.102 0.000 1.169 205 A CA 0.799 52.804 52.037 -0.053 0.000 0.635 205 A CB -0.432 18.763 19.000 0.325 0.000 0.810 205 A HN 0.457 nan 8.150 nan 0.000 0.445 206 C N 0.281 119.587 119.300 0.009 0.000 2.509 206 C HA 0.222 4.682 4.460 0.001 0.000 0.301 206 C C 1.087 176.047 174.990 -0.051 0.000 1.317 206 C CA -0.402 58.611 59.018 -0.009 0.000 1.667 206 C CB -2.034 25.718 27.740 0.020 0.000 1.717 206 C HN 0.330 nan 8.230 nan 0.000 0.595 207 R N 1.237 121.674 120.500 -0.105 0.000 2.825 207 R HA 0.117 4.458 4.340 0.001 0.000 0.261 207 R C 0.215 176.407 176.300 -0.179 0.000 1.341 207 R CA -0.225 55.810 56.100 -0.110 0.000 1.353 207 R CB -0.208 30.036 30.300 -0.094 0.000 1.191 207 R HN 0.546 nan 8.270 nan 0.000 0.590 208 H N 3.695 122.614 119.070 -0.253 0.000 3.004 208 H HA 0.013 4.569 4.556 0.001 0.000 0.316 208 H C -1.542 173.562 175.328 -0.374 0.000 1.014 208 H CA -1.383 54.447 56.048 -0.365 0.000 1.454 208 H CB 1.175 30.642 29.762 -0.493 0.000 1.472 208 H HN 0.257 nan 8.280 nan 0.000 0.571 209 P HA -0.275 nan 4.420 nan 0.000 0.216 209 P C 0.936 178.110 177.300 -0.210 0.000 1.151 209 P CA 1.816 64.667 63.100 -0.416 0.000 0.953 209 P CB 0.460 31.862 31.700 -0.497 0.000 0.789 210 N N -2.102 116.495 118.700 -0.170 0.000 2.335 210 N HA 0.026 4.766 4.740 0.001 0.000 0.197 210 N C 0.972 176.578 175.510 0.159 0.000 1.045 210 N CA 0.721 53.822 53.050 0.085 0.000 0.928 210 N CB -0.777 37.941 38.487 0.384 0.000 1.118 210 N HN 0.323 nan 8.380 nan 0.000 0.471 211 W N 1.041 122.419 121.300 0.130 0.000 2.365 211 W HA 0.699 5.359 4.660 0.001 0.000 0.410 211 W C -0.170 176.341 176.519 -0.012 0.000 1.634 211 W CA -0.697 56.659 57.345 0.018 0.000 1.761 211 W CB 0.013 29.444 29.460 -0.048 0.000 1.485 211 W HN -0.288 nan 8.180 nan 0.000 0.706 212 S N 1.152 116.861 115.700 0.016 0.000 2.690 212 S HA 0.786 5.256 4.470 0.001 0.000 0.291 212 S C -0.190 174.382 174.600 -0.048 0.000 1.138 212 S CA -0.748 57.402 58.200 -0.083 0.000 1.013 212 S CB 1.008 64.215 63.200 0.010 0.000 1.053 212 S HN 0.563 nan 8.310 nan 0.000 0.539 213 M N -0.367 119.181 119.600 -0.086 0.000 3.147 213 M HA 0.615 5.095 4.480 0.001 0.000 0.276 213 M C -0.094 176.195 176.300 -0.018 0.000 1.211 213 M CA -1.206 54.075 55.300 -0.031 0.000 0.820 213 M CB 0.363 32.920 32.600 -0.072 0.000 1.621 213 M HN 0.629 nan 8.290 nan 0.000 0.507 214 G N 0.520 109.323 108.800 0.006 0.000 2.647 214 G HA2 0.201 4.161 3.960 0.001 0.000 0.234 214 G HA3 0.201 4.161 3.960 0.001 0.000 0.234 214 G C 0.230 175.142 174.900 0.019 0.000 1.252 214 G CA -0.292 44.817 45.100 0.015 0.000 0.846 214 G HN 0.824 nan 8.290 nan 0.000 0.589 215 R N 0.205 120.721 120.500 0.027 0.000 2.073 215 R HA -0.065 4.275 4.340 0.001 0.000 0.234 215 R C 2.571 178.915 176.300 0.074 0.000 1.134 215 R CA 1.224 57.349 56.100 0.043 0.000 0.952 215 R CB -0.182 30.139 30.300 0.034 0.000 0.850 215 R HN 0.472 nan 8.270 nan 0.000 0.433 216 K N 1.180 121.622 120.400 0.070 0.000 2.026 216 K HA -0.129 4.191 4.320 0.001 0.000 0.208 216 K C 1.934 178.583 176.600 0.082 0.000 1.048 216 K CA 1.336 57.675 56.287 0.087 0.000 0.929 216 K CB -0.039 32.501 32.500 0.067 0.000 0.713 216 K HN 0.086 nan 8.250 nan 0.000 0.439 217 I N 1.233 121.839 120.570 0.061 0.000 2.394 217 I HA -0.166 4.004 4.170 0.001 0.000 0.251 217 I C 2.219 178.377 176.117 0.068 0.000 1.136 217 I CA 0.979 62.314 61.300 0.059 0.000 1.425 217 I CB -1.266 36.760 38.000 0.044 0.000 1.079 217 I HN 0.042 nan 8.210 nan 0.000 0.425 218 S N 0.768 116.504 115.700 0.059 0.000 2.368 218 S HA -0.077 4.393 4.470 0.001 0.000 0.224 218 S C 2.269 176.904 174.600 0.059 0.000 1.029 218 S CA 0.908 59.142 58.200 0.056 0.000 0.988 218 S CB -0.218 62.997 63.200 0.026 0.000 0.838 218 S HN 0.250 nan 8.310 nan 0.000 0.462 219 V N 2.403 122.387 119.914 0.116 0.000 2.427 219 V HA -0.157 3.964 4.120 0.001 0.000 0.248 219 V C 1.968 178.148 176.094 0.144 0.000 1.051 219 V CA 1.658 64.070 62.300 0.187 0.000 1.048 219 V CB -0.650 31.347 31.823 0.290 0.000 0.666 219 V HN 0.366 nan 8.190 nan 0.000 0.456 220 D N -0.308 120.154 120.400 0.103 0.000 2.178 220 D HA -0.132 4.508 4.640 0.001 0.000 0.201 220 D C 2.377 178.720 176.300 0.072 0.000 0.980 220 D CA 1.680 55.727 54.000 0.078 0.000 0.842 220 D CB -0.141 40.699 40.800 0.067 0.000 0.948 220 D HN 0.472 nan 8.370 nan 0.000 0.472 221 S N -0.205 115.533 115.700 0.064 0.000 2.436 221 S HA 0.011 4.481 4.470 0.001 0.000 0.228 221 S C 1.960 176.561 174.600 0.000 0.000 1.014 221 S CA 1.026 59.243 58.200 0.027 0.000 0.950 221 S CB 0.067 63.292 63.200 0.042 0.000 0.784 221 S HN 0.189 nan 8.310 nan 0.000 0.504 222 A N 0.967 123.795 122.820 0.014 0.000 1.929 222 A HA 0.012 4.332 4.320 0.001 0.000 0.216 222 A C 2.377 180.186 177.584 0.375 0.000 1.176 222 A CA 1.899 53.945 52.037 0.015 0.000 0.628 222 A CB -1.217 17.659 19.000 -0.207 0.000 0.816 222 A HN 0.750 nan 8.150 nan 0.000 0.444 223 T N -5.669 109.086 114.554 0.334 0.000 3.065 223 T HA 0.267 4.618 4.350 0.001 0.000 0.252 223 T C 0.852 175.713 174.700 0.268 0.000 1.099 223 T CA 0.934 63.200 62.100 0.278 0.000 1.063 223 T CB -0.116 68.756 68.868 0.006 0.000 0.948 223 T HN 0.609 nan 8.240 nan 0.000 0.506 224 M N -1.083 118.604 119.600 0.145 0.000 2.939 224 M HA -0.200 4.281 4.480 0.001 0.000 0.202 224 M C 0.887 177.192 176.300 0.009 0.000 0.592 224 M CA 0.889 56.183 55.300 -0.011 0.000 0.749 224 M CB -1.557 30.910 32.600 -0.222 0.000 2.692 224 M HN 0.393 nan 8.290 nan 0.000 0.382 225 M N 0.038 119.659 119.600 0.035 0.000 2.296 225 M HA -0.015 4.465 4.480 0.001 0.000 0.265 225 M C 1.200 177.521 176.300 0.035 0.000 1.064 225 M CA 2.503 57.816 55.300 0.022 0.000 1.109 225 M CB -0.393 32.217 32.600 0.017 0.000 1.396 225 M HN 0.521 nan 8.290 nan 0.000 0.430 226 N N -0.456 118.269 118.700 0.040 0.000 2.069 226 N HA -0.179 4.561 4.740 0.001 0.000 0.191 226 N C 1.354 176.894 175.510 0.050 0.000 1.031 226 N CA 1.073 54.154 53.050 0.050 0.000 0.852 226 N CB 0.042 38.564 38.487 0.058 0.000 1.018 226 N HN 0.231 nan 8.380 nan 0.000 0.423 227 K N 0.496 120.916 120.400 0.032 0.000 2.148 227 K HA -0.019 4.301 4.320 0.001 0.000 0.204 227 K C 2.010 178.661 176.600 0.085 0.000 1.050 227 K CA 0.740 57.054 56.287 0.045 0.000 0.942 227 K CB -0.787 31.716 32.500 0.006 0.000 0.724 227 K HN 0.236 nan 8.250 nan 0.000 0.446 228 G N 1.734 110.563 108.800 0.048 0.000 2.459 228 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 228 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 228 G C 1.681 176.668 174.900 0.146 0.000 1.183 228 G CA 0.624 45.753 45.100 0.049 0.000 0.776 228 G HN 0.179 nan 8.290 nan 0.000 0.552 229 L N 0.101 121.397 121.223 0.122 0.000 2.083 229 L HA -0.064 4.276 4.340 0.001 0.000 0.209 229 L C 2.846 179.837 176.870 0.200 0.000 1.083 229 L CA 1.304 56.234 54.840 0.150 0.000 0.752 229 L CB -0.452 41.672 42.059 0.109 0.000 0.899 229 L HN 0.297 nan 8.230 nan 0.000 0.433 230 E N -0.947 119.364 120.200 0.186 0.000 2.204 230 E HA -0.240 4.110 4.350 0.001 0.000 0.194 230 E C 1.924 178.712 176.600 0.313 0.000 0.989 230 E CA 0.983 57.528 56.400 0.242 0.000 0.824 230 E CB -0.090 29.631 29.700 0.034 0.000 0.756 230 E HN 0.476 nan 8.360 nan 0.000 0.477 231 Y N 1.090 121.447 120.300 0.095 0.000 2.163 231 Y HA -0.175 4.376 4.550 0.001 0.000 0.288 231 Y C 1.894 177.760 175.900 -0.057 0.000 1.136 231 Y CA 1.368 59.478 58.100 0.018 0.000 1.147 231 Y CB -0.035 38.407 38.460 -0.029 0.000 0.987 231 Y HN -0.078 nan 8.280 nan 0.000 0.509 232 I N 0.517 121.200 120.570 0.188 0.000 2.179 232 I HA -0.309 3.861 4.170 0.001 0.000 0.242 232 I C 2.194 178.367 176.117 0.094 0.000 1.088 232 I CA 1.919 63.314 61.300 0.159 0.000 1.357 232 I CB -0.413 37.818 38.000 0.384 0.000 1.051 232 I HN 0.339 nan 8.210 nan 0.000 0.409 233 E N 1.050 121.341 120.200 0.153 0.000 2.051 233 E HA -0.219 4.131 4.350 0.001 0.000 0.192 233 E C 2.374 178.882 176.600 -0.153 0.000 0.991 233 E CA 1.311 57.748 56.400 0.062 0.000 0.799 233 E CB -0.311 29.391 29.700 0.003 0.000 0.748 233 E HN 0.515 nan 8.360 nan 0.000 0.449 234 A N 1.852 124.605 122.820 -0.111 0.000 1.892 234 A HA -0.255 4.065 4.320 0.001 0.000 0.218 234 A C 2.120 179.625 177.584 -0.131 0.000 1.188 234 A CA 1.663 53.664 52.037 -0.059 0.000 0.631 234 A CB -0.541 18.570 19.000 0.185 0.000 0.822 234 A HN 0.098 nan 8.150 nan 0.000 0.447 235 R N -1.939 118.323 120.500 -0.397 0.000 2.096 235 R HA -0.193 4.148 4.340 0.001 0.000 0.235 235 R C 2.122 178.277 176.300 -0.241 0.000 1.127 235 R CA 1.686 57.462 56.100 -0.539 0.000 0.968 235 R CB -0.345 29.173 30.300 -1.304 0.000 0.861 235 R HN 0.808 nan 8.270 nan 0.000 0.440 236 W N 0.322 121.586 121.300 -0.062 0.000 2.407 236 W HA -0.122 4.538 4.660 0.001 0.000 0.305 236 W C 2.062 178.510 176.519 -0.118 0.000 1.196 236 W CA -0.309 57.040 57.345 0.008 0.000 1.311 236 W CB -0.289 29.192 29.460 0.035 0.000 1.135 236 W HN 0.056 nan 8.180 nan 0.000 0.514 237 L N -0.778 120.410 121.223 -0.059 0.000 2.083 237 L HA -0.085 4.256 4.340 0.001 0.000 0.209 237 L C 1.312 177.936 176.870 -0.410 0.000 1.083 237 L CA 1.931 56.534 54.840 -0.396 0.000 0.752 237 L CB -0.682 40.848 42.059 -0.882 0.000 0.899 237 L HN -0.035 nan 8.230 nan 0.000 0.433 238 F N -1.560 118.406 119.950 0.026 0.000 2.661 238 F HA 0.258 4.785 4.527 0.001 0.000 0.306 238 F C 0.983 176.790 175.800 0.011 0.000 1.094 238 F CA -0.195 57.816 58.000 0.019 0.000 1.254 238 F CB -0.201 38.788 39.000 -0.018 0.000 1.040 238 F HN 0.090 nan 8.300 nan 0.000 0.562 239 N N 1.570 120.362 118.700 0.153 0.000 2.738 239 N HA -0.213 4.528 4.740 0.001 0.000 0.249 239 N C -0.592 174.938 175.510 0.033 0.000 1.047 239 N CA 0.560 53.673 53.050 0.105 0.000 0.707 239 N CB -0.808 37.750 38.487 0.118 0.000 0.937 239 N HN 0.351 nan 8.380 nan 0.000 0.545 240 A N -0.014 122.785 122.820 -0.034 0.000 2.312 240 A HA 0.704 5.024 4.320 0.001 0.000 0.326 240 A C 0.672 178.136 177.584 -0.201 0.000 1.172 240 A CA 0.113 52.089 52.037 -0.102 0.000 0.821 240 A CB 0.887 19.823 19.000 -0.107 0.000 1.166 240 A HN 0.732 nan 8.150 nan 0.000 0.493 241 S N 1.252 116.865 115.700 -0.144 0.000 2.686 241 S HA 0.580 5.050 4.470 0.001 0.000 0.270 241 S C 1.384 175.893 174.600 -0.152 0.000 1.194 241 S CA -0.061 58.055 58.200 -0.140 0.000 0.990 241 S CB 1.040 64.202 63.200 -0.063 0.000 1.029 241 S HN 1.663 nan 8.310 nan 0.000 0.560 242 A N 1.466 124.232 122.820 -0.091 0.000 1.892 242 A HA -0.104 4.216 4.320 0.001 0.000 0.218 242 A C 2.359 179.947 177.584 0.007 0.000 1.188 242 A CA 2.357 54.389 52.037 -0.008 0.000 0.631 242 A CB -1.764 17.264 19.000 0.046 0.000 0.822 242 A HN 1.438 nan 8.150 nan 0.000 0.447 243 S N -1.192 114.502 115.700 -0.009 0.000 2.555 243 S HA -0.033 4.437 4.470 0.001 0.000 0.230 243 S C 1.284 175.866 174.600 -0.029 0.000 0.978 243 S CA 0.984 59.179 58.200 -0.008 0.000 0.934 243 S CB -0.195 63.001 63.200 -0.008 0.000 0.766 243 S HN 0.669 nan 8.310 nan 0.000 0.533 244 Q N 0.232 119.999 119.800 -0.054 0.000 2.204 244 Q HA 0.376 4.716 4.340 0.001 0.000 0.209 244 Q C -0.699 175.250 176.000 -0.085 0.000 0.861 244 Q CA 0.009 55.767 55.803 -0.076 0.000 0.971 244 Q CB 0.363 29.049 28.738 -0.088 0.000 1.095 244 Q HN 0.465 nan 8.270 nan 0.000 0.486 245 M N 0.631 120.201 119.600 -0.051 0.000 2.395 245 M HA 0.433 4.914 4.480 0.001 0.000 0.307 245 M C -1.037 175.300 176.300 0.062 0.000 1.091 245 M CA -0.167 55.122 55.300 -0.018 0.000 0.919 245 M CB 2.106 34.673 32.600 -0.055 0.000 1.662 245 M HN -0.031 nan 8.290 nan 0.000 0.440 246 E N 1.769 122.005 120.200 0.060 0.000 2.292 246 E HA 0.607 4.957 4.350 0.001 0.000 0.272 246 E C -1.109 175.544 176.600 0.089 0.000 0.881 246 E CA -0.908 55.530 56.400 0.064 0.000 0.754 246 E CB 3.222 32.929 29.700 0.013 0.000 1.201 246 E HN 0.518 nan 8.360 nan 0.000 0.425 247 V N 1.086 121.058 119.914 0.098 0.000 2.409 247 V HA 0.627 4.748 4.120 0.001 0.000 0.291 247 V C -0.597 175.540 176.094 0.072 0.000 1.020 247 V CA -0.705 61.652 62.300 0.096 0.000 0.848 247 V CB 0.820 32.705 31.823 0.104 0.000 0.990 247 V HN 0.545 nan 8.190 nan 0.000 0.430 248 L N 5.094 126.367 121.223 0.084 0.000 2.342 248 L HA 0.634 4.975 4.340 0.001 0.000 0.271 248 L C -0.460 176.493 176.870 0.138 0.000 1.008 248 L CA -0.796 54.113 54.840 0.114 0.000 0.818 248 L CB 2.482 44.629 42.059 0.147 0.000 1.296 248 L HN 0.583 nan 8.230 nan 0.000 0.427 249 I N 1.758 122.413 120.570 0.143 0.000 2.331 249 I HA 0.173 4.343 4.170 0.001 0.000 0.292 249 I C -0.770 175.467 176.117 0.201 0.000 0.998 249 I CA -0.279 61.090 61.300 0.116 0.000 1.267 249 I CB 0.889 38.930 38.000 0.068 0.000 1.386 249 I HN 0.508 nan 8.210 nan 0.000 0.476 250 H N 8.448 127.545 119.070 0.045 0.000 2.953 250 H HA 0.356 4.912 4.556 0.001 0.000 0.290 250 H C -2.420 172.878 175.328 -0.050 0.000 1.113 250 H CA -2.175 53.839 56.048 -0.058 0.000 1.454 250 H CB 1.484 31.274 29.762 0.046 0.000 1.525 250 H HN 0.223 nan 8.280 nan 0.000 0.505 251 P HA -0.184 nan 4.420 nan 0.000 0.216 251 P C 0.945 178.061 177.300 -0.306 0.000 1.153 251 P CA 1.320 64.275 63.100 -0.242 0.000 0.858 251 P CB 0.466 32.060 31.700 -0.176 0.000 0.789 252 Q N -1.256 118.220 119.800 -0.539 0.000 2.297 252 Q HA 0.050 4.391 4.340 0.001 0.000 0.204 252 Q C 0.964 176.838 176.000 -0.209 0.000 0.962 252 Q CA 0.790 56.373 55.803 -0.367 0.000 0.879 252 Q CB -0.784 27.744 28.738 -0.349 0.000 0.947 252 Q HN 0.017 nan 8.270 nan 0.000 0.462 253 S N -1.347 114.171 115.700 -0.302 0.000 3.587 253 S HA -0.160 4.310 4.470 0.001 0.000 0.337 253 S C 0.939 175.694 174.600 0.258 0.000 1.119 253 S CA 0.550 58.870 58.200 0.200 0.000 0.976 253 S CB -1.828 61.641 63.200 0.448 0.000 0.922 253 S HN 0.269 nan 8.310 nan 0.000 0.503 254 V N -0.094 119.969 119.914 0.248 0.000 2.446 254 V HA 0.107 4.228 4.120 0.001 0.000 0.244 254 V C 1.204 177.225 176.094 -0.121 0.000 1.039 254 V CA 1.212 63.556 62.300 0.074 0.000 1.045 254 V CB -0.118 31.752 31.823 0.078 0.000 0.681 254 V HN 0.602 nan 8.190 nan 0.000 0.459 255 I N 0.585 121.210 120.570 0.092 0.000 2.416 255 I HA 0.148 4.319 4.170 0.001 0.000 0.288 255 I C 1.149 177.290 176.117 0.041 0.000 1.051 255 I CA -0.142 61.105 61.300 -0.088 0.000 1.375 255 I CB 0.909 38.813 38.000 -0.160 0.000 1.407 255 I HN 0.275 nan 8.210 nan 0.000 0.516 256 H N 3.601 122.717 119.070 0.078 0.000 2.553 256 H HA 0.361 4.918 4.556 0.001 0.000 0.265 256 H C 0.094 175.456 175.328 0.058 0.000 0.964 256 H CA -0.092 55.995 56.048 0.065 0.000 1.156 256 H CB 0.579 30.350 29.762 0.014 0.000 1.411 256 H HN 0.588 nan 8.280 nan 0.000 0.558 257 S N -1.015 114.768 115.700 0.140 0.000 2.683 257 S HA 0.291 4.762 4.470 0.001 0.000 0.276 257 S C -1.106 173.511 174.600 0.029 0.000 0.886 257 S CA -0.752 57.497 58.200 0.081 0.000 1.071 257 S CB 0.674 63.923 63.200 0.083 0.000 1.346 257 S HN 0.148 nan 8.310 nan 0.000 0.453 258 M N 1.033 120.628 119.600 -0.009 0.000 2.924 258 M HA 0.803 5.283 4.480 0.001 0.000 0.271 258 M C -1.395 174.854 176.300 -0.085 0.000 1.280 258 M CA -0.922 54.355 55.300 -0.038 0.000 0.813 258 M CB 1.907 34.475 32.600 -0.054 0.000 1.658 258 M HN 0.578 nan 8.290 nan 0.000 0.467 259 V N 0.624 120.481 119.914 -0.095 0.000 2.733 259 V HA 0.660 4.781 4.120 0.001 0.000 0.306 259 V C -1.650 174.330 176.094 -0.190 0.000 1.084 259 V CA -0.499 61.681 62.300 -0.200 0.000 0.905 259 V CB 2.267 33.900 31.823 -0.316 0.000 1.010 259 V HN 0.888 nan 8.190 nan 0.000 0.424 260 R N 4.692 125.052 120.500 -0.232 0.000 2.349 260 R HA 0.553 4.893 4.340 0.001 0.000 0.299 260 R C -1.630 174.508 176.300 -0.270 0.000 1.027 260 R CA -0.362 55.649 56.100 -0.148 0.000 0.958 260 R CB 1.136 31.373 30.300 -0.105 0.000 1.047 260 R HN 0.815 nan 8.270 nan 0.000 0.468 261 Y N 1.323 121.589 120.300 -0.055 0.000 2.496 261 Y HA 0.074 4.624 4.550 0.001 0.000 0.331 261 Y C 1.488 177.365 175.900 -0.038 0.000 1.140 261 Y CA -0.386 57.686 58.100 -0.046 0.000 1.166 261 Y CB 1.694 40.129 38.460 -0.043 0.000 1.249 261 Y HN 0.627 nan 8.280 nan 0.000 0.479 262 Q N 0.759 120.640 119.800 0.134 0.000 2.234 262 Q HA -0.218 4.122 4.340 0.001 0.000 0.206 262 Q C 0.549 176.582 176.000 0.055 0.000 0.980 262 Q CA 2.164 58.006 55.803 0.065 0.000 0.869 262 Q CB -0.011 28.759 28.738 0.054 0.000 0.912 262 Q HN 0.901 nan 8.270 nan 0.000 0.436 263 D N -2.440 118.002 120.400 0.069 0.000 2.340 263 D HA 0.121 4.762 4.640 0.001 0.000 0.220 263 D C 1.054 177.368 176.300 0.023 0.000 1.039 263 D CA 0.753 54.771 54.000 0.031 0.000 0.866 263 D CB 0.390 41.196 40.800 0.010 0.000 0.913 263 D HN 0.375 nan 8.370 nan 0.000 0.523 264 G N -0.621 108.203 108.800 0.041 0.000 2.232 264 G HA2 -0.260 3.701 3.960 0.001 0.000 0.226 264 G HA3 -0.260 3.701 3.960 0.001 0.000 0.226 264 G C 0.458 175.376 174.900 0.031 0.000 0.996 264 G CA 0.025 45.139 45.100 0.023 0.000 0.626 264 G HN 0.376 nan 8.290 nan 0.000 0.509 265 S N -0.171 115.558 115.700 0.047 0.000 2.560 265 S HA 0.470 4.941 4.470 0.001 0.000 0.284 265 S C 0.220 174.899 174.600 0.130 0.000 1.327 265 S CA 0.297 58.519 58.200 0.036 0.000 1.055 265 S CB 1.918 65.080 63.200 -0.063 0.000 0.868 265 S HN 0.878 nan 8.310 nan 0.000 0.506 266 V N 4.575 124.534 119.914 0.075 0.000 2.482 266 V HA 0.331 4.451 4.120 0.001 0.000 0.295 266 V C -0.854 175.281 176.094 0.069 0.000 1.026 266 V CA -0.735 61.615 62.300 0.085 0.000 0.856 266 V CB 1.429 33.245 31.823 -0.012 0.000 1.001 266 V HN 0.563 nan 8.190 nan 0.000 0.424 267 L N 4.364 125.672 121.223 0.142 0.000 2.307 267 L HA 0.898 5.238 4.340 0.001 0.000 0.282 267 L C 0.389 177.286 176.870 0.046 0.000 1.051 267 L CA 0.179 55.071 54.840 0.087 0.000 0.804 267 L CB 1.464 43.611 42.059 0.147 0.000 1.197 267 L HN 0.814 nan 8.230 nan 0.000 0.431 268 A N 2.842 125.676 122.820 0.023 0.000 2.515 268 A HA 0.752 5.072 4.320 0.001 0.000 0.296 268 A C -1.256 176.339 177.584 0.019 0.000 1.094 268 A CA -0.523 51.521 52.037 0.012 0.000 0.718 268 A CB 1.909 20.907 19.000 -0.004 0.000 1.307 268 A HN 0.516 nan 8.150 nan 0.000 0.408 269 Q N 1.014 120.822 119.800 0.015 0.000 2.331 269 Q HA 0.639 4.979 4.340 0.001 0.000 0.267 269 Q C -2.043 173.919 176.000 -0.062 0.000 1.006 269 Q CA -0.386 55.426 55.803 0.015 0.000 0.818 269 Q CB 1.361 30.126 28.738 0.045 0.000 1.276 269 Q HN 0.622 nan 8.270 nan 0.000 0.450 270 L N 1.594 122.774 121.223 -0.072 0.000 2.279 270 L HA 0.973 5.313 4.340 0.001 0.000 0.262 270 L C 0.385 177.147 176.870 -0.180 0.000 1.019 270 L CA -0.305 54.406 54.840 -0.215 0.000 0.823 270 L CB 2.213 44.249 42.059 -0.039 0.000 1.358 270 L HN 0.809 nan 8.230 nan 0.000 0.432 271 G N -0.746 107.894 108.800 -0.266 0.000 2.324 271 G HA2 0.263 4.224 3.960 0.001 0.000 0.293 271 G HA3 0.263 4.224 3.960 0.001 0.000 0.293 271 G C -1.632 173.262 174.900 -0.010 0.000 1.297 271 G CA -0.809 44.250 45.100 -0.068 0.000 0.853 271 G HN 0.305 nan 8.290 nan 0.000 0.535 272 E N 0.623 120.830 120.200 0.012 0.000 2.374 272 E HA 0.290 4.641 4.350 0.001 0.000 0.260 272 E C -1.837 174.746 176.600 -0.028 0.000 1.101 272 E CA -1.260 55.131 56.400 -0.016 0.000 0.907 272 E CB 1.408 31.086 29.700 -0.036 0.000 1.014 272 E HN 0.287 nan 8.360 nan 0.000 0.427 273 P HA 0.141 nan 4.420 nan 0.000 0.218 273 P C -0.784 176.282 177.300 -0.391 0.000 1.793 273 P CA 0.079 62.929 63.100 -0.416 0.000 0.941 273 P CB 0.049 31.455 31.700 -0.490 0.000 1.919 274 D N 1.753 122.000 120.400 -0.256 0.000 2.549 274 D HA 0.178 4.818 4.640 0.001 0.000 0.251 274 D C 1.299 177.494 176.300 -0.175 0.000 1.153 274 D CA -0.473 53.418 54.000 -0.182 0.000 0.861 274 D CB 1.438 42.182 40.800 -0.095 0.000 1.207 274 D HN -0.164 nan 8.370 nan 0.000 0.543 275 M N 2.688 122.182 119.600 -0.176 0.000 2.446 275 M HA -0.065 4.416 4.480 0.001 0.000 0.263 275 M C 1.625 177.873 176.300 -0.086 0.000 1.066 275 M CA 0.931 56.145 55.300 -0.143 0.000 1.087 275 M CB -0.465 32.062 32.600 -0.122 0.000 1.406 275 M HN 0.389 nan 8.290 nan 0.000 0.459 276 R N -0.900 119.562 120.500 -0.063 0.000 2.241 276 R HA -0.081 4.259 4.340 0.001 0.000 0.224 276 R C 2.065 178.351 176.300 -0.022 0.000 1.101 276 R CA 1.322 57.400 56.100 -0.036 0.000 0.995 276 R CB -0.432 29.858 30.300 -0.017 0.000 0.870 276 R HN 0.356 nan 8.270 nan 0.000 0.463 277 T N 1.340 115.880 114.554 -0.024 0.000 2.698 277 T HA -0.054 4.296 4.350 0.001 0.000 0.260 277 T C -1.024 173.707 174.700 0.051 0.000 1.044 277 T CA 1.148 63.257 62.100 0.015 0.000 1.149 277 T CB -0.808 68.070 68.868 0.016 0.000 0.864 277 T HN 0.235 nan 8.240 nan 0.000 0.419 278 P HA 0.038 nan 4.420 nan 0.000 0.218 278 P C 1.522 178.862 177.300 0.067 0.000 1.149 278 P CA 1.009 64.139 63.100 0.050 0.000 0.817 278 P CB -0.225 31.460 31.700 -0.024 0.000 0.785 279 I N 0.196 120.768 120.570 0.003 0.000 2.226 279 I HA -0.216 3.955 4.170 0.001 0.000 0.245 279 I C 2.627 178.725 176.117 -0.032 0.000 1.100 279 I CA 1.504 62.785 61.300 -0.032 0.000 1.374 279 I CB -0.800 37.162 38.000 -0.063 0.000 1.057 279 I HN -0.079 nan 8.210 nan 0.000 0.413 280 A N 0.164 122.983 122.820 -0.001 0.000 1.898 280 A HA -0.300 4.021 4.320 0.001 0.000 0.216 280 A C 2.171 179.797 177.584 0.070 0.000 1.181 280 A CA 2.079 54.121 52.037 0.010 0.000 0.620 280 A CB -1.014 18.008 19.000 0.037 0.000 0.819 280 A HN 0.573 nan 8.150 nan 0.000 0.442 281 H N 0.816 119.917 119.070 0.052 0.000 2.319 281 H HA -0.159 4.397 4.556 0.001 0.000 0.299 281 H C 2.292 177.699 175.328 0.133 0.000 1.092 281 H CA 3.191 59.306 56.048 0.112 0.000 1.302 281 H CB -0.446 29.381 29.762 0.109 0.000 1.373 281 H HN 0.502 nan 8.280 nan 0.000 0.497 282 T N -1.868 112.649 114.554 -0.062 0.000 2.777 282 T HA -0.168 4.182 4.350 0.001 0.000 0.266 282 T C 2.219 176.892 174.700 -0.045 0.000 1.040 282 T CA 1.567 63.587 62.100 -0.133 0.000 1.141 282 T CB -0.414 68.390 68.868 -0.107 0.000 0.868 282 T HN 0.351 nan 8.240 nan 0.000 0.444 283 M N 1.331 120.904 119.600 -0.044 0.000 2.108 283 M HA 0.055 4.536 4.480 0.001 0.000 0.261 283 M C 2.823 179.264 176.300 0.235 0.000 1.066 283 M CA 1.934 57.222 55.300 -0.020 0.000 1.107 283 M CB -0.437 31.940 32.600 -0.373 0.000 1.356 283 M HN 0.503 nan 8.290 nan 0.000 0.406 284 A N -1.133 121.807 122.820 0.199 0.000 2.081 284 A HA -0.052 4.268 4.320 0.001 0.000 0.214 284 A C 0.511 178.163 177.584 0.113 0.000 1.158 284 A CA -0.352 51.810 52.037 0.208 0.000 0.724 284 A CB -0.613 18.488 19.000 0.169 0.000 0.826 284 A HN 0.621 nan 8.150 nan 0.000 0.463 285 W N 2.514 123.735 121.300 -0.132 0.000 2.480 285 W HA 0.050 4.710 4.660 0.001 0.000 0.337 285 W C -1.423 175.075 176.519 -0.034 0.000 1.201 285 W CA -0.072 57.194 57.345 -0.132 0.000 1.309 285 W CB 0.678 30.019 29.460 -0.198 0.000 1.168 285 W HN 0.147 nan 8.180 nan 0.000 0.566 286 P HA -0.046 nan 4.420 nan 0.000 0.249 286 P C -0.345 176.781 177.300 -0.290 0.000 1.241 286 P CA 0.763 63.313 63.100 -0.917 0.000 0.781 286 P CB 0.175 31.314 31.700 -0.936 0.000 1.088 287 N N 0.556 119.163 118.700 -0.155 0.000 2.681 287 N HA 0.345 5.086 4.740 0.001 0.000 0.311 287 N C 0.339 175.856 175.510 0.011 0.000 1.303 287 N CA -0.490 52.520 53.050 -0.067 0.000 0.926 287 N CB 1.051 39.480 38.487 -0.096 0.000 1.136 287 N HN -0.102 nan 8.380 nan 0.000 0.592 288 R N -0.207 120.308 120.500 0.024 0.000 2.867 288 R HA 0.704 5.044 4.340 0.001 0.000 0.268 288 R C -1.038 175.304 176.300 0.069 0.000 1.014 288 R CA -0.782 55.361 56.100 0.072 0.000 0.946 288 R CB 1.613 31.966 30.300 0.087 0.000 1.208 288 R HN 0.295 nan 8.270 nan 0.000 0.477 289 V N 0.753 120.731 119.914 0.107 0.000 3.147 289 V HA 0.278 4.398 4.120 0.001 0.000 0.306 289 V C -0.698 175.457 176.094 0.101 0.000 1.209 289 V CA -0.965 61.415 62.300 0.133 0.000 1.023 289 V CB 3.005 34.972 31.823 0.239 0.000 1.059 289 V HN 0.707 nan 8.190 nan 0.000 0.435 290 N N 1.136 119.888 118.700 0.086 0.000 2.518 290 N HA 0.136 4.876 4.740 0.001 0.000 0.266 290 N C 0.684 176.159 175.510 -0.060 0.000 1.196 290 N CA 0.847 53.900 53.050 0.005 0.000 0.947 290 N CB 1.769 40.250 38.487 -0.010 0.000 1.098 290 N HN 0.808 nan 8.380 nan 0.000 0.450 291 S N 1.060 116.677 115.700 -0.138 0.000 2.578 291 S HA 0.268 4.739 4.470 0.001 0.000 0.228 291 S C 1.170 175.566 174.600 -0.340 0.000 1.022 291 S CA 0.440 58.541 58.200 -0.163 0.000 0.967 291 S CB 0.345 63.514 63.200 -0.051 0.000 0.914 291 S HN 0.866 nan 8.310 nan 0.000 0.515 292 G N 0.975 109.497 108.800 -0.463 0.000 2.217 292 G HA2 -0.249 3.711 3.960 0.001 0.000 0.246 292 G HA3 -0.249 3.711 3.960 0.001 0.000 0.246 292 G C 0.073 174.914 174.900 -0.098 0.000 0.990 292 G CA -0.016 44.864 45.100 -0.366 0.000 0.627 292 G HN 0.724 nan 8.290 nan 0.000 0.522 293 V N 2.554 122.421 119.914 -0.080 0.000 2.614 293 V HA 0.394 4.514 4.120 0.001 0.000 0.291 293 V C 0.791 176.872 176.094 -0.021 0.000 1.049 293 V CA -0.479 61.801 62.300 -0.034 0.000 1.038 293 V CB 1.470 33.276 31.823 -0.028 0.000 0.980 293 V HN 0.226 nan 8.190 nan 0.000 0.481 294 K N 5.640 126.034 120.400 -0.009 0.000 2.237 294 K HA 0.336 4.656 4.320 0.001 0.000 0.270 294 K C -2.152 174.448 176.600 -0.000 0.000 1.015 294 K CA -1.846 54.440 56.287 -0.001 0.000 0.949 294 K CB 0.486 32.988 32.500 0.003 0.000 0.976 294 K HN 0.464 nan 8.250 nan 0.000 0.472 295 P HA 0.050 nan 4.420 nan 0.000 0.271 295 P C -0.453 176.844 177.300 -0.006 0.000 1.216 295 P CA -0.599 62.513 63.100 0.021 0.000 0.776 295 P CB 0.340 32.067 31.700 0.045 0.000 0.881 296 L N 0.297 121.492 121.223 -0.046 0.000 2.426 296 L HA 0.431 4.771 4.340 0.001 0.000 0.271 296 L C 0.259 177.045 176.870 -0.140 0.000 1.169 296 L CA -0.046 54.708 54.840 -0.144 0.000 0.836 296 L CB -1.027 40.854 42.059 -0.296 0.000 1.112 296 L HN 0.222 nan 8.230 nan 0.000 0.465 297 D N 1.620 121.946 120.400 -0.123 0.000 2.428 297 D HA 0.192 4.832 4.640 0.001 0.000 0.221 297 D C 0.603 176.855 176.300 -0.080 0.000 1.123 297 D CA -0.272 53.709 54.000 -0.033 0.000 0.869 297 D CB 0.254 41.052 40.800 -0.003 0.000 1.032 297 D HN 0.475 nan 8.370 nan 0.000 0.506 298 F N 1.326 121.285 119.950 0.015 0.000 2.494 298 F HA -0.106 4.422 4.527 0.001 0.000 0.298 298 F C 2.376 178.186 175.800 0.017 0.000 1.106 298 F CA 0.415 58.425 58.000 0.016 0.000 1.452 298 F CB 0.066 39.075 39.000 0.015 0.000 1.085 298 F HN 0.455 nan 8.300 nan 0.000 0.569 299 C N -0.475 118.914 119.300 0.149 0.000 2.697 299 C HA 0.076 4.536 4.460 0.001 0.000 0.267 299 C C 1.486 176.507 174.990 0.053 0.000 1.278 299 C CA 0.041 59.117 59.018 0.096 0.000 1.708 299 C CB -1.229 26.558 27.740 0.079 0.000 1.860 299 C HN 0.249 nan 8.230 nan 0.000 0.589 300 K N 0.206 120.623 120.400 0.028 0.000 2.934 300 K HA 0.311 4.632 4.320 0.001 0.000 0.210 300 K C -0.839 175.755 176.600 -0.010 0.000 1.122 300 K CA -0.264 56.028 56.287 0.008 0.000 1.033 300 K CB 0.491 32.993 32.500 0.002 0.000 0.779 300 K HN 0.130 nan 8.250 nan 0.000 0.459 301 L N 0.388 121.607 121.223 -0.006 0.000 2.332 301 L HA 0.407 4.748 4.340 0.001 0.000 0.269 301 L C 0.405 177.276 176.870 0.001 0.000 1.016 301 L CA -0.513 54.316 54.840 -0.018 0.000 0.809 301 L CB 1.646 43.685 42.059 -0.034 0.000 1.280 301 L HN -0.019 nan 8.230 nan 0.000 0.447 302 S N 0.128 115.822 115.700 -0.010 0.000 2.610 302 S HA 0.699 5.169 4.470 0.001 0.000 0.273 302 S C -0.024 174.573 174.600 -0.006 0.000 1.274 302 S CA -0.671 57.521 58.200 -0.012 0.000 1.023 302 S CB 1.248 64.429 63.200 -0.032 0.000 0.962 302 S HN 0.765 nan 8.310 nan 0.000 0.523 303 A N 2.252 125.071 122.820 -0.002 0.000 2.565 303 A HA 0.264 4.585 4.320 0.001 0.000 0.237 303 A C 0.082 177.655 177.584 -0.018 0.000 1.053 303 A CA -0.111 51.931 52.037 0.008 0.000 0.755 303 A CB -0.525 18.479 19.000 0.008 0.000 0.980 303 A HN 0.769 nan 8.150 nan 0.000 0.506 304 L N 3.028 124.256 121.223 0.009 0.000 2.331 304 L HA 0.477 4.817 4.340 0.001 0.000 0.278 304 L C 0.812 177.565 176.870 -0.196 0.000 1.106 304 L CA -0.232 54.589 54.840 -0.031 0.000 0.824 304 L CB 0.845 42.964 42.059 0.100 0.000 1.142 304 L HN 0.926 nan 8.230 nan 0.000 0.443 305 T N -0.967 113.350 114.554 -0.394 0.000 2.901 305 T HA 0.780 5.131 4.350 0.001 0.000 0.293 305 T C -0.749 173.490 174.700 -0.768 0.000 1.084 305 T CA -0.713 61.133 62.100 -0.424 0.000 1.008 305 T CB 1.912 70.691 68.868 -0.149 0.000 1.170 305 T HN 0.195 nan 8.240 nan 0.000 0.509 306 F N -0.308 119.717 119.950 0.124 0.000 2.613 306 F HA 0.873 5.400 4.527 0.000 0.000 0.310 306 F C 0.060 175.899 175.800 0.066 0.000 1.085 306 F CA -0.900 57.164 58.000 0.106 0.000 0.945 306 F CB 2.357 41.395 39.000 0.064 0.000 1.298 306 F HN 1.113 nan 8.300 nan 0.000 0.455 307 A N 0.729 123.689 122.820 0.233 0.000 2.605 307 A HA 0.840 5.160 4.320 0.001 0.000 0.294 307 A C -1.692 175.959 177.584 0.111 0.000 1.062 307 A CA -0.595 51.526 52.037 0.139 0.000 0.682 307 A CB 0.922 19.982 19.000 0.099 0.000 1.278 307 A HN 1.280 nan 8.150 nan 0.000 0.410 308 A N 2.424 125.285 122.820 0.068 0.000 2.363 308 A HA 0.732 5.052 4.320 0.001 0.000 0.270 308 A C -2.174 175.430 177.584 0.033 0.000 1.121 308 A CA -1.297 50.759 52.037 0.031 0.000 0.800 308 A CB -0.371 18.622 19.000 -0.012 0.000 1.052 308 A HN 0.599 nan 8.150 nan 0.000 0.493 309 P HA 0.176 nan 4.420 nan 0.000 0.276 309 P C -1.152 176.168 177.300 0.033 0.000 1.230 309 P CA -0.082 63.081 63.100 0.105 0.000 0.776 309 P CB 1.024 32.752 31.700 0.047 0.000 0.888 310 D N 1.901 122.399 120.400 0.162 0.000 2.280 310 D HA 0.060 4.701 4.640 0.001 0.000 0.243 310 D C 0.692 177.091 176.300 0.166 0.000 1.129 310 D CA -0.542 53.470 54.000 0.020 0.000 0.848 310 D CB 0.252 41.061 40.800 0.016 0.000 1.107 310 D HN 0.325 nan 8.370 nan 0.000 0.471 311 Y N 1.619 121.973 120.300 0.090 0.000 2.403 311 Y HA -0.153 4.398 4.550 0.001 0.000 0.291 311 Y C 1.500 177.413 175.900 0.022 0.000 1.143 311 Y CA -0.017 58.124 58.100 0.068 0.000 1.257 311 Y CB 0.284 38.760 38.460 0.028 0.000 0.984 311 Y HN 0.412 nan 8.280 nan 0.000 0.550 312 D N 0.134 120.610 120.400 0.126 0.000 2.144 312 D HA -0.149 4.491 4.640 0.001 0.000 0.200 312 D C 2.091 178.381 176.300 -0.018 0.000 0.978 312 D CA 1.051 55.075 54.000 0.041 0.000 0.833 312 D CB -0.206 40.598 40.800 0.007 0.000 0.961 312 D HN 0.279 nan 8.370 nan 0.000 0.470 313 R N -0.685 119.768 120.500 -0.079 0.000 2.127 313 R HA -0.046 4.294 4.340 0.001 0.000 0.217 313 R C 0.214 176.269 176.300 -0.408 0.000 1.074 313 R CA 0.662 56.582 56.100 -0.300 0.000 0.991 313 R CB 0.161 30.168 30.300 -0.487 0.000 0.895 313 R HN 0.169 nan 8.270 nan 0.000 0.450 314 Y N 0.541 120.911 120.300 0.116 0.000 2.638 314 Y HA 0.339 4.890 4.550 0.001 0.000 0.367 314 Y C -1.812 174.120 175.900 0.054 0.000 1.001 314 Y CA -2.269 55.888 58.100 0.096 0.000 1.133 314 Y CB 1.580 40.114 38.460 0.124 0.000 1.199 314 Y HN 0.124 nan 8.280 nan 0.000 0.642 315 P HA -0.181 nan 4.420 nan 0.000 0.218 315 P C 1.267 178.538 177.300 -0.049 0.000 1.148 315 P CA 1.324 64.428 63.100 0.006 0.000 0.822 315 P CB 0.345 32.029 31.700 -0.027 0.000 0.784 316 C N -0.432 118.855 119.300 -0.021 0.000 2.411 316 C HA -0.081 4.379 4.460 0.001 0.000 0.279 316 C C 2.892 177.841 174.990 -0.070 0.000 1.288 316 C CA 0.364 59.355 59.018 -0.046 0.000 1.764 316 C CB -1.959 25.764 27.740 -0.029 0.000 1.974 316 C HN 0.225 nan 8.230 nan 0.000 0.498 317 L N 0.707 121.895 121.223 -0.057 0.000 2.005 317 L HA -0.164 4.176 4.340 0.001 0.000 0.207 317 L C 2.706 179.368 176.870 -0.345 0.000 1.072 317 L CA 1.781 56.539 54.840 -0.137 0.000 0.744 317 L CB -0.661 41.378 42.059 -0.033 0.000 0.895 317 L HN 0.363 nan 8.230 nan 0.000 0.433 318 K N -0.264 119.809 120.400 -0.545 0.000 2.057 318 K HA -0.253 4.068 4.320 0.001 0.000 0.207 318 K C 2.129 178.502 176.600 -0.379 0.000 1.049 318 K CA 1.423 57.255 56.287 -0.758 0.000 0.931 318 K CB -0.124 31.839 32.500 -0.895 0.000 0.714 318 K HN 0.161 nan 8.250 nan 0.000 0.440 319 L N 1.012 122.090 121.223 -0.241 0.000 2.079 319 L HA -0.133 4.208 4.340 0.001 0.000 0.210 319 L C 2.156 178.963 176.870 -0.105 0.000 1.081 319 L CA 1.980 56.737 54.840 -0.139 0.000 0.752 319 L CB -0.646 41.356 42.059 -0.095 0.000 0.896 319 L HN 0.233 nan 8.230 nan 0.000 0.433 320 A N -0.973 121.776 122.820 -0.120 0.000 1.873 320 A HA -0.221 4.099 4.320 0.001 0.000 0.215 320 A C 2.259 179.818 177.584 -0.042 0.000 1.186 320 A CA 1.977 53.986 52.037 -0.047 0.000 0.616 320 A CB -0.507 18.471 19.000 -0.037 0.000 0.823 320 A HN 0.483 nan 8.150 nan 0.000 0.442 321 M N -0.501 118.945 119.600 -0.256 0.000 2.108 321 M HA -0.201 4.280 4.480 0.001 0.000 0.261 321 M C 1.982 178.265 176.300 -0.028 0.000 1.066 321 M CA 1.872 56.993 55.300 -0.297 0.000 1.107 321 M CB -0.483 31.769 32.600 -0.580 0.000 1.356 321 M HN 0.495 nan 8.290 nan 0.000 0.406 322 E N 0.405 120.564 120.200 -0.067 0.000 2.072 322 E HA -0.115 4.235 4.350 0.001 0.000 0.191 322 E C 2.187 178.810 176.600 0.038 0.000 0.985 322 E CA 1.115 57.508 56.400 -0.013 0.000 0.801 322 E CB -0.233 29.438 29.700 -0.049 0.000 0.750 322 E HN 0.522 nan 8.360 nan 0.000 0.452 323 A N 1.346 124.190 122.820 0.041 0.000 1.908 323 A HA -0.215 4.105 4.320 0.001 0.000 0.218 323 A C 2.000 179.636 177.584 0.087 0.000 1.181 323 A CA 1.214 53.284 52.037 0.054 0.000 0.627 323 A CB -0.853 18.180 19.000 0.055 0.000 0.818 323 A HN 0.316 nan 8.150 nan 0.000 0.445 324 F N 0.976 120.944 119.950 0.030 0.000 2.091 324 F HA -0.220 4.308 4.527 0.001 0.000 0.299 324 F C 2.327 178.121 175.800 -0.011 0.000 1.103 324 F CA 2.232 60.241 58.000 0.015 0.000 1.228 324 F CB -0.026 38.986 39.000 0.021 0.000 0.984 324 F HN 0.229 nan 8.300 nan 0.000 0.477 325 E N -0.028 120.285 120.200 0.188 0.000 2.160 325 E HA -0.217 4.133 4.350 0.001 0.000 0.195 325 E C 2.059 178.655 176.600 -0.008 0.000 0.991 325 E CA 1.030 57.488 56.400 0.095 0.000 0.810 325 E CB -0.468 29.290 29.700 0.097 0.000 0.742 325 E HN 0.557 nan 8.360 nan 0.000 0.466 326 Q N -0.315 119.475 119.800 -0.016 0.000 2.432 326 Q HA 0.139 4.479 4.340 0.001 0.000 0.205 326 Q C 0.977 176.947 176.000 -0.050 0.000 0.945 326 Q CA 0.783 56.571 55.803 -0.025 0.000 0.924 326 Q CB 0.634 29.366 28.738 -0.010 0.000 1.016 326 Q HN 0.257 nan 8.270 nan 0.000 0.503 327 G N 0.261 108.996 108.800 -0.108 0.000 2.462 327 G HA2 -0.219 3.742 3.960 0.001 0.000 0.685 327 G HA3 -0.219 3.742 3.960 0.001 0.000 0.685 327 G C 0.012 174.880 174.900 -0.053 0.000 1.295 327 G CA -0.269 44.776 45.100 -0.091 0.000 0.941 327 G HN 0.105 nan 8.290 nan 0.000 0.554 328 Q N -0.344 119.449 119.800 -0.012 0.000 2.234 328 Q HA -0.021 4.319 4.340 0.001 0.000 0.206 328 Q C 3.005 178.994 176.000 -0.018 0.000 0.980 328 Q CA 2.217 58.015 55.803 -0.008 0.000 0.869 328 Q CB -0.164 28.540 28.738 -0.056 0.000 0.912 328 Q HN 0.973 nan 8.270 nan 0.000 0.436 329 A N 0.848 123.656 122.820 -0.020 0.000 1.929 329 A HA -0.030 4.290 4.320 0.001 0.000 0.216 329 A C 2.251 179.830 177.584 -0.010 0.000 1.176 329 A CA 1.345 53.372 52.037 -0.017 0.000 0.628 329 A CB -0.568 18.423 19.000 -0.016 0.000 0.816 329 A HN 0.382 nan 8.150 nan 0.000 0.444 330 A N -0.108 122.707 122.820 -0.008 0.000 1.898 330 A HA -0.067 4.253 4.320 0.001 0.000 0.216 330 A C 2.450 180.043 177.584 0.014 0.000 1.181 330 A CA 2.424 54.461 52.037 -0.000 0.000 0.620 330 A CB -1.348 17.650 19.000 -0.003 0.000 0.819 330 A HN 0.698 nan 8.150 nan 0.000 0.442 331 T N -3.248 111.322 114.554 0.027 0.000 2.821 331 T HA -0.119 4.232 4.350 0.001 0.000 0.267 331 T C 1.813 176.534 174.700 0.035 0.000 1.046 331 T CA 2.011 64.145 62.100 0.058 0.000 1.139 331 T CB -0.967 67.969 68.868 0.113 0.000 0.871 331 T HN 0.292 nan 8.240 nan 0.000 0.454 332 T N 2.077 116.638 114.554 0.011 0.000 2.777 332 T HA 0.138 4.489 4.350 0.001 0.000 0.266 332 T C 2.484 177.183 174.700 -0.002 0.000 1.040 332 T CA 1.204 63.300 62.100 -0.006 0.000 1.141 332 T CB -0.791 68.062 68.868 -0.025 0.000 0.868 332 T HN 0.593 nan 8.240 nan 0.000 0.444 333 A N 1.342 124.161 122.820 -0.001 0.000 1.902 333 A HA 0.019 4.339 4.320 0.001 0.000 0.217 333 A C 2.304 179.889 177.584 0.003 0.000 1.181 333 A CA 1.077 53.113 52.037 -0.001 0.000 0.623 333 A CB -0.879 18.119 19.000 -0.003 0.000 0.818 333 A HN 0.451 nan 8.150 nan 0.000 0.443 334 L N -0.295 120.933 121.223 0.008 0.000 2.017 334 L HA -0.226 4.115 4.340 0.001 0.000 0.208 334 L C 2.433 179.310 176.870 0.012 0.000 1.073 334 L CA 2.417 57.263 54.840 0.009 0.000 0.745 334 L CB -0.607 41.463 42.059 0.018 0.000 0.894 334 L HN 0.604 nan 8.230 nan 0.000 0.432 335 N N -0.042 118.669 118.700 0.019 0.000 2.069 335 N HA -0.186 4.554 4.740 0.001 0.000 0.191 335 N C 1.774 177.291 175.510 0.013 0.000 1.031 335 N CA 1.928 54.989 53.050 0.020 0.000 0.852 335 N CB -0.103 38.396 38.487 0.019 0.000 1.018 335 N HN 0.386 nan 8.380 nan 0.000 0.423 336 A N 0.322 123.146 122.820 0.007 0.000 1.877 336 A HA 0.058 4.378 4.320 0.001 0.000 0.216 336 A C 2.382 179.971 177.584 0.008 0.000 1.186 336 A CA 1.946 53.986 52.037 0.006 0.000 0.620 336 A CB -1.413 17.587 19.000 0.001 0.000 0.822 336 A HN 0.464 nan 8.150 nan 0.000 0.443 337 A N 0.232 123.055 122.820 0.005 0.000 1.908 337 A HA -0.262 4.058 4.320 0.001 0.000 0.218 337 A C 1.957 179.545 177.584 0.006 0.000 1.181 337 A CA 2.278 54.317 52.037 0.003 0.000 0.627 337 A CB -0.853 18.146 19.000 -0.003 0.000 0.818 337 A HN 0.637 nan 8.150 nan 0.000 0.445 338 N N -0.198 118.506 118.700 0.006 0.000 2.223 338 N HA -0.155 4.585 4.740 0.001 0.000 0.185 338 N C 1.631 177.156 175.510 0.025 0.000 1.016 338 N CA 1.756 54.811 53.050 0.009 0.000 0.863 338 N CB -0.232 38.260 38.487 0.009 0.000 0.983 338 N HN 0.651 nan 8.380 nan 0.000 0.429 339 E N -0.495 119.720 120.200 0.026 0.000 2.106 339 E HA -0.120 4.230 4.350 0.001 0.000 0.192 339 E C 1.565 178.188 176.600 0.039 0.000 0.984 339 E CA 0.659 57.079 56.400 0.034 0.000 0.806 339 E CB 0.065 29.780 29.700 0.026 0.000 0.750 339 E HN 0.400 nan 8.360 nan 0.000 0.458 340 I N 1.365 121.954 120.570 0.031 0.000 2.163 340 I HA -0.202 3.968 4.170 0.001 0.000 0.240 340 I C 2.865 179.010 176.117 0.047 0.000 1.081 340 I CA 1.750 63.070 61.300 0.033 0.000 1.353 340 I CB -1.753 36.261 38.000 0.022 0.000 1.054 340 I HN 0.211 nan 8.210 nan 0.000 0.407 341 T N -1.011 113.567 114.554 0.041 0.000 2.821 341 T HA -0.070 4.281 4.350 0.001 0.000 0.267 341 T C 2.018 176.779 174.700 0.103 0.000 1.046 341 T CA 1.134 63.265 62.100 0.051 0.000 1.139 341 T CB -0.958 67.916 68.868 0.010 0.000 0.871 341 T HN 0.088 nan 8.240 nan 0.000 0.454 342 V N 2.071 122.047 119.914 0.103 0.000 2.307 342 V HA -0.006 4.114 4.120 0.001 0.000 0.245 342 V C 3.262 179.482 176.094 0.209 0.000 1.045 342 V CA 1.564 63.974 62.300 0.184 0.000 1.024 342 V CB -1.367 30.539 31.823 0.139 0.000 0.651 342 V HN 0.679 nan 8.190 nan 0.000 0.449 343 A N -0.006 122.887 122.820 0.122 0.000 1.908 343 A HA -0.151 4.169 4.320 0.001 0.000 0.218 343 A C 2.407 180.040 177.584 0.082 0.000 1.181 343 A CA 2.147 54.236 52.037 0.086 0.000 0.627 343 A CB -0.785 18.248 19.000 0.055 0.000 0.818 343 A HN 0.578 nan 8.150 nan 0.000 0.445 344 A N -1.139 121.740 122.820 0.098 0.000 1.933 344 A HA -0.052 4.268 4.320 0.001 0.000 0.218 344 A C 2.079 179.740 177.584 0.128 0.000 1.175 344 A CA 1.538 53.630 52.037 0.090 0.000 0.628 344 A CB -0.702 18.349 19.000 0.085 0.000 0.814 344 A HN 0.809 nan 8.150 nan 0.000 0.444 345 F N 0.414 120.391 119.950 0.046 0.000 2.146 345 F HA -0.086 4.442 4.527 0.001 0.000 0.298 345 F C 1.812 177.657 175.800 0.075 0.000 1.096 345 F CA 1.541 59.584 58.000 0.071 0.000 1.275 345 F CB -0.163 38.899 39.000 0.103 0.000 1.008 345 F HN 0.123 nan 8.300 nan 0.000 0.480 346 L N 0.474 121.585 121.223 -0.187 0.000 2.131 346 L HA -0.181 4.159 4.340 0.001 0.000 0.210 346 L C 2.559 179.302 176.870 -0.211 0.000 1.092 346 L CA 1.108 55.773 54.840 -0.290 0.000 0.759 346 L CB -0.973 41.049 42.059 -0.061 0.000 0.903 346 L HN 0.306 nan 8.230 nan 0.000 0.435 347 A N -1.333 121.425 122.820 -0.104 0.000 2.238 347 A HA -0.029 4.292 4.320 0.001 0.000 0.208 347 A C 1.026 178.568 177.584 -0.069 0.000 1.177 347 A CA -0.019 51.979 52.037 -0.065 0.000 0.804 347 A CB -0.211 18.778 19.000 -0.019 0.000 0.823 347 A HN 0.545 nan 8.150 nan 0.000 0.482 348 Q N -1.624 118.106 119.800 -0.117 0.000 2.487 348 Q HA -0.270 4.071 4.340 0.001 0.000 0.279 348 Q C 0.592 176.592 176.000 0.000 0.000 1.228 348 Q CA 1.069 56.827 55.803 -0.075 0.000 0.873 348 Q CB -1.681 27.013 28.738 -0.073 0.000 1.260 348 Q HN 0.870 nan 8.270 nan 0.000 0.471 349 Q N -0.312 119.506 119.800 0.031 0.000 2.396 349 Q HA 0.227 4.568 4.340 0.001 0.000 0.209 349 Q C 0.994 177.038 176.000 0.073 0.000 0.906 349 Q CA 0.980 56.810 55.803 0.045 0.000 0.927 349 Q CB 0.576 29.339 28.738 0.041 0.000 1.069 349 Q HN 0.644 nan 8.270 nan 0.000 0.523 350 I N -3.661 116.985 120.570 0.127 0.000 3.195 350 I HA 0.494 4.665 4.170 0.001 0.000 0.313 350 I C -1.104 175.158 176.117 0.242 0.000 1.237 350 I CA -1.516 59.870 61.300 0.143 0.000 0.963 350 I CB 1.962 40.033 38.000 0.117 0.000 1.278 350 I HN -0.264 nan 8.210 nan 0.000 0.460 351 R N 0.877 121.484 120.500 0.178 0.000 2.560 351 R HA 0.305 4.645 4.340 0.001 0.000 0.270 351 R C 0.480 176.873 176.300 0.154 0.000 1.074 351 R CA -0.342 55.887 56.100 0.216 0.000 1.140 351 R CB 0.860 31.228 30.300 0.113 0.000 1.073 351 R HN 0.715 nan 8.270 nan 0.000 0.527 352 F N 1.551 121.472 119.950 -0.049 0.000 2.120 352 F HA -0.288 4.239 4.527 0.001 0.000 0.300 352 F C 2.114 177.744 175.800 -0.283 0.000 1.095 352 F CA 2.245 59.938 58.000 -0.511 0.000 1.249 352 F CB -0.083 38.701 39.000 -0.360 0.000 0.995 352 F HN 0.614 nan 8.300 nan 0.000 0.480 353 T N -2.799 111.634 114.554 -0.203 0.000 3.007 353 T HA -0.137 4.214 4.350 0.001 0.000 0.270 353 T C 1.396 175.974 174.700 -0.203 0.000 1.107 353 T CA 1.135 63.090 62.100 -0.241 0.000 1.118 353 T CB -0.520 68.303 68.868 -0.074 0.000 0.889 353 T HN 0.266 nan 8.240 nan 0.000 0.506 354 D N 1.136 121.452 120.400 -0.140 0.000 2.269 354 D HA 0.114 4.755 4.640 0.001 0.000 0.208 354 D C 1.930 178.158 176.300 -0.120 0.000 0.963 354 D CA 0.336 54.284 54.000 -0.086 0.000 0.864 354 D CB -0.184 40.608 40.800 -0.014 0.000 0.936 354 D HN 0.449 nan 8.370 nan 0.000 0.505 355 I N 1.298 121.739 120.570 -0.216 0.000 2.099 355 I HA -0.292 3.878 4.170 0.001 0.000 0.239 355 I C 2.530 178.546 176.117 -0.168 0.000 1.066 355 I CA 1.302 62.480 61.300 -0.203 0.000 1.324 355 I CB -0.293 37.505 38.000 -0.338 0.000 1.037 355 I HN -0.061 nan 8.210 nan 0.000 0.401 356 A N 0.617 123.307 122.820 -0.216 0.000 1.933 356 A HA -0.150 4.171 4.320 0.001 0.000 0.218 356 A C 2.525 180.048 177.584 -0.101 0.000 1.175 356 A CA 1.870 53.818 52.037 -0.148 0.000 0.628 356 A CB -0.870 18.035 19.000 -0.158 0.000 0.814 356 A HN 0.466 nan 8.150 nan 0.000 0.444 357 A N -0.670 122.091 122.820 -0.099 0.000 1.877 357 A HA -0.026 4.295 4.320 0.001 0.000 0.216 357 A C 2.005 179.560 177.584 -0.049 0.000 1.186 357 A CA 1.771 53.769 52.037 -0.065 0.000 0.620 357 A CB -0.537 18.429 19.000 -0.058 0.000 0.822 357 A HN 0.402 nan 8.150 nan 0.000 0.443 358 L N 0.263 121.458 121.223 -0.047 0.000 2.156 358 L HA -0.075 4.266 4.340 0.001 0.000 0.208 358 L C 2.034 178.886 176.870 -0.030 0.000 1.095 358 L CA 1.323 56.145 54.840 -0.030 0.000 0.770 358 L CB -0.895 41.152 42.059 -0.020 0.000 0.914 358 L HN 0.316 nan 8.230 nan 0.000 0.439 359 N N -0.486 118.190 118.700 -0.041 0.000 2.104 359 N HA -0.188 4.553 4.740 0.001 0.000 0.190 359 N C 1.794 177.286 175.510 -0.031 0.000 1.024 359 N CA 1.206 54.236 53.050 -0.034 0.000 0.853 359 N CB -0.432 38.028 38.487 -0.045 0.000 1.008 359 N HN 0.198 nan 8.380 nan 0.000 0.424 360 L N 0.574 121.774 121.223 -0.037 0.000 2.027 360 L HA -0.007 4.333 4.340 0.001 0.000 0.206 360 L C 2.293 179.149 176.870 -0.024 0.000 1.074 360 L CA 1.649 56.469 54.840 -0.033 0.000 0.745 360 L CB -1.295 40.741 42.059 -0.038 0.000 0.898 360 L HN 0.052 nan 8.230 nan 0.000 0.433 361 S N -0.820 114.866 115.700 -0.023 0.000 2.359 361 S HA -0.178 4.292 4.470 0.001 0.000 0.224 361 S C 2.113 176.706 174.600 -0.013 0.000 1.035 361 S CA 2.043 60.233 58.200 -0.017 0.000 1.018 361 S CB -0.736 62.455 63.200 -0.016 0.000 0.876 361 S HN 0.523 nan 8.310 nan 0.000 0.448 362 V N 0.025 119.931 119.914 -0.013 0.000 2.343 362 V HA -0.081 4.039 4.120 0.001 0.000 0.247 362 V C 2.285 178.373 176.094 -0.009 0.000 1.051 362 V CA 1.582 63.877 62.300 -0.009 0.000 1.036 362 V CB -1.125 30.694 31.823 -0.007 0.000 0.654 362 V HN 0.375 nan 8.190 nan 0.000 0.451 363 L N 0.733 121.950 121.223 -0.011 0.000 2.042 363 L HA -0.139 4.202 4.340 0.001 0.000 0.210 363 L C 2.718 179.582 176.870 -0.010 0.000 1.076 363 L CA 2.159 56.993 54.840 -0.010 0.000 0.749 363 L CB -1.007 41.045 42.059 -0.013 0.000 0.893 363 L HN 0.425 nan 8.230 nan 0.000 0.432 364 E N -0.973 119.221 120.200 -0.011 0.000 2.338 364 E HA -0.174 4.176 4.350 0.001 0.000 0.197 364 E C 1.611 178.206 176.600 -0.008 0.000 1.007 364 E CA 0.640 57.034 56.400 -0.010 0.000 0.849 364 E CB 0.068 29.762 29.700 -0.011 0.000 0.774 364 E HN 0.443 nan 8.360 nan 0.000 0.506 365 K N -0.385 120.010 120.400 -0.007 0.000 2.353 365 K HA 0.145 4.466 4.320 0.001 0.000 0.195 365 K C 0.060 176.656 176.600 -0.005 0.000 1.031 365 K CA -0.081 56.203 56.287 -0.006 0.000 1.079 365 K CB 0.546 33.043 32.500 -0.005 0.000 0.857 365 K HN 0.018 nan 8.250 nan 0.000 0.535 366 M N 1.485 121.082 119.600 -0.006 0.000 2.162 366 M HA 0.041 4.521 4.480 0.001 0.000 0.356 366 M C 0.552 176.848 176.300 -0.006 0.000 1.303 366 M CA 0.410 55.706 55.300 -0.006 0.000 1.116 366 M CB 0.952 33.548 32.600 -0.006 0.000 1.632 366 M HN 0.025 nan 8.290 nan 0.000 0.469 367 D N 4.285 124.682 120.400 -0.005 0.000 2.458 367 D HA 0.122 4.762 4.640 0.001 0.000 0.252 367 D C 0.449 176.745 176.300 -0.006 0.000 1.221 367 D CA 0.302 54.299 54.000 -0.005 0.000 0.985 367 D CB 0.039 40.837 40.800 -0.005 0.000 1.050 367 D HN 0.651 nan 8.370 nan 0.000 0.411 368 M N 0.525 120.121 119.600 -0.006 0.000 2.146 368 M HA -0.049 4.431 4.480 0.001 0.000 0.401 368 M C -0.510 175.785 176.300 -0.009 0.000 1.144 368 M CA 0.743 56.038 55.300 -0.007 0.000 0.764 368 M CB 0.137 32.732 32.600 -0.008 0.000 1.819 368 M HN 0.001 nan 8.290 nan 0.000 0.513 369 R N 1.550 122.045 120.500 -0.010 0.000 2.888 369 R HA 0.401 4.741 4.340 0.001 0.000 0.264 369 R C -0.880 175.412 176.300 -0.014 0.000 1.045 369 R CA -1.218 54.875 56.100 -0.011 0.000 0.962 369 R CB 0.814 31.109 30.300 -0.009 0.000 1.210 369 R HN 0.876 nan 8.270 nan 0.000 0.479 370 E N 2.134 122.324 120.200 -0.016 0.000 1.121 370 E HA -0.163 4.187 4.350 0.001 0.000 0.340 370 E C -2.189 174.397 176.600 -0.023 0.000 1.411 370 E CA 0.292 56.680 56.400 -0.020 0.000 1.268 370 E CB -0.221 29.471 29.700 -0.014 0.000 0.516 370 E HN 0.214 nan 8.360 nan 0.000 0.350 371 P HA 0.076 nan 4.420 nan 0.000 0.276 371 P C -0.222 177.059 177.300 -0.031 0.000 1.244 371 P CA -0.299 62.783 63.100 -0.029 0.000 0.801 371 P CB 1.171 32.850 31.700 -0.035 0.000 1.006 372 Q N -0.221 119.566 119.800 -0.023 0.000 2.281 372 Q HA 0.195 4.535 4.340 0.001 0.000 0.215 372 Q C 0.118 176.109 176.000 -0.016 0.000 0.867 372 Q CA 0.397 56.188 55.803 -0.020 0.000 0.940 372 Q CB -0.191 28.538 28.738 -0.015 0.000 1.111 372 Q HN 0.691 nan 8.270 nan 0.000 0.513 373 C N -5.754 113.539 119.300 -0.011 0.000 3.295 373 C HA 0.443 4.904 4.460 0.001 0.000 0.341 373 C C 1.612 176.609 174.990 0.011 0.000 1.418 373 C CA -0.962 58.058 59.018 0.003 0.000 1.240 373 C CB 0.333 28.072 27.740 -0.001 0.000 1.562 373 C HN -0.102 nan 8.230 nan 0.000 0.457 374 V N 1.368 121.304 119.914 0.037 0.000 2.380 374 V HA -0.191 3.929 4.120 0.001 0.000 0.251 374 V C 2.270 178.372 176.094 0.013 0.000 1.063 374 V CA 2.741 65.067 62.300 0.044 0.000 1.055 374 V CB -0.575 31.296 31.823 0.080 0.000 0.657 374 V HN 0.960 nan 8.190 nan 0.000 0.455 375 D N -0.168 120.237 120.400 0.008 0.000 2.117 375 D HA -0.165 4.475 4.640 0.001 0.000 0.197 375 D C 1.914 178.211 176.300 -0.005 0.000 0.987 375 D CA 1.430 55.431 54.000 0.001 0.000 0.829 375 D CB -0.215 40.585 40.800 -0.001 0.000 0.961 375 D HN 0.443 nan 8.370 nan 0.000 0.460 376 D N 0.053 120.448 120.400 -0.008 0.000 2.144 376 D HA -0.130 4.510 4.640 0.001 0.000 0.199 376 D C 2.338 178.628 176.300 -0.018 0.000 0.984 376 D CA 0.870 54.863 54.000 -0.013 0.000 0.834 376 D CB -0.264 40.527 40.800 -0.015 0.000 0.955 376 D HN 0.256 nan 8.370 nan 0.000 0.465 377 V N -0.788 119.112 119.914 -0.023 0.000 2.307 377 V HA -0.168 3.952 4.120 0.001 0.000 0.245 377 V C 2.254 178.332 176.094 -0.026 0.000 1.045 377 V CA 0.989 63.269 62.300 -0.034 0.000 1.024 377 V CB -0.743 31.045 31.823 -0.058 0.000 0.651 377 V HN 0.003 nan 8.190 nan 0.000 0.449 378 L N 1.418 122.630 121.223 -0.018 0.000 2.043 378 L HA -0.136 4.204 4.340 0.001 0.000 0.212 378 L C 2.977 179.841 176.870 -0.010 0.000 1.075 378 L CA 2.391 57.223 54.840 -0.013 0.000 0.752 378 L CB -1.542 40.514 42.059 -0.006 0.000 0.891 378 L HN 0.663 nan 8.230 nan 0.000 0.432 379 S N -1.304 114.390 115.700 -0.010 0.000 2.383 379 S HA -0.112 4.358 4.470 0.001 0.000 0.227 379 S C 2.055 176.649 174.600 -0.009 0.000 1.026 379 S CA 1.310 59.505 58.200 -0.008 0.000 0.981 379 S CB -0.136 63.059 63.200 -0.008 0.000 0.818 379 S HN 0.188 nan 8.310 nan 0.000 0.472 380 V N 1.750 121.656 119.914 -0.012 0.000 2.379 380 V HA -0.106 4.014 4.120 0.001 0.000 0.245 380 V C 2.333 178.421 176.094 -0.011 0.000 1.044 380 V CA 2.147 64.439 62.300 -0.012 0.000 1.036 380 V CB -0.943 30.870 31.823 -0.016 0.000 0.664 380 V HN 0.619 nan 8.190 nan 0.000 0.453 381 D N 0.510 120.902 120.400 -0.013 0.000 2.092 381 D HA -0.195 4.445 4.640 0.001 0.000 0.193 381 D C 2.131 178.427 176.300 -0.006 0.000 0.994 381 D CA 1.728 55.721 54.000 -0.010 0.000 0.828 381 D CB -0.169 40.623 40.800 -0.014 0.000 0.963 381 D HN 0.359 nan 8.370 nan 0.000 0.450 382 A N -0.012 122.805 122.820 -0.005 0.000 1.902 382 A HA -0.228 4.092 4.320 0.001 0.000 0.217 382 A C 2.065 179.647 177.584 -0.002 0.000 1.181 382 A CA 1.909 53.944 52.037 -0.003 0.000 0.623 382 A CB -0.939 18.060 19.000 -0.003 0.000 0.818 382 A HN 0.411 nan 8.150 nan 0.000 0.443 383 N N -0.178 118.520 118.700 -0.003 0.000 2.244 383 N HA 0.000 4.741 4.740 0.001 0.000 0.183 383 N C 1.852 177.361 175.510 -0.002 0.000 1.016 383 N CA 0.851 53.899 53.050 -0.003 0.000 0.866 383 N CB -0.200 38.285 38.487 -0.004 0.000 0.980 383 N HN 0.502 nan 8.380 nan 0.000 0.430 384 A N 1.285 124.103 122.820 -0.003 0.000 1.968 384 A HA -0.029 4.292 4.320 0.001 0.000 0.217 384 A C 2.098 179.682 177.584 0.000 0.000 1.169 384 A CA 0.902 52.938 52.037 -0.002 0.000 0.638 384 A CB -0.183 18.816 19.000 -0.003 0.000 0.812 384 A HN 0.176 nan 8.150 nan 0.000 0.446 385 R N -0.667 119.834 120.500 0.001 0.000 2.075 385 R HA -0.065 4.275 4.340 0.001 0.000 0.232 385 R C 2.079 178.382 176.300 0.004 0.000 1.126 385 R CA 1.176 57.278 56.100 0.004 0.000 0.963 385 R CB -0.155 30.148 30.300 0.005 0.000 0.858 385 R HN 0.387 nan 8.270 nan 0.000 0.435 386 E N 0.387 120.589 120.200 0.003 0.000 2.051 386 E HA -0.133 4.217 4.350 0.001 0.000 0.192 386 E C 2.084 178.686 176.600 0.003 0.000 0.991 386 E CA 1.119 57.521 56.400 0.003 0.000 0.799 386 E CB -0.186 29.515 29.700 0.001 0.000 0.748 386 E HN 0.075 nan 8.360 nan 0.000 0.449 387 V N 1.422 121.337 119.914 0.001 0.000 2.332 387 V HA -0.273 3.848 4.120 0.001 0.000 0.248 387 V C 2.443 178.538 176.094 0.002 0.000 1.055 387 V CA 1.856 64.156 62.300 0.001 0.000 1.038 387 V CB -0.927 30.895 31.823 -0.001 0.000 0.651 387 V HN 0.257 nan 8.190 nan 0.000 0.450 388 A N 0.023 122.845 122.820 0.003 0.000 1.898 388 A HA -0.198 4.123 4.320 0.001 0.000 0.216 388 A C 2.395 179.984 177.584 0.008 0.000 1.181 388 A CA 1.658 53.698 52.037 0.005 0.000 0.620 388 A CB -0.468 18.535 19.000 0.006 0.000 0.819 388 A HN 0.505 nan 8.150 nan 0.000 0.442 389 R N -0.094 120.411 120.500 0.009 0.000 2.081 389 R HA -0.128 4.212 4.340 0.001 0.000 0.235 389 R C 2.178 178.484 176.300 0.009 0.000 1.131 389 R CA 1.670 57.777 56.100 0.011 0.000 0.960 389 R CB -0.321 29.985 30.300 0.010 0.000 0.856 389 R HN 0.524 nan 8.270 nan 0.000 0.436 390 K N 0.792 121.196 120.400 0.007 0.000 2.026 390 K HA -0.151 4.169 4.320 0.001 0.000 0.208 390 K C 1.984 178.588 176.600 0.006 0.000 1.048 390 K CA 1.376 57.666 56.287 0.005 0.000 0.929 390 K CB -0.045 32.457 32.500 0.003 0.000 0.713 390 K HN 0.279 nan 8.250 nan 0.000 0.439 391 E N 0.531 120.734 120.200 0.005 0.000 2.204 391 E HA -0.137 4.213 4.350 0.001 0.000 0.194 391 E C 1.999 178.604 176.600 0.009 0.000 0.989 391 E CA 0.860 57.263 56.400 0.005 0.000 0.824 391 E CB 0.085 29.785 29.700 0.001 0.000 0.756 391 E HN 0.062 nan 8.360 nan 0.000 0.477 392 V N 1.025 120.947 119.914 0.013 0.000 2.323 392 V HA -0.238 3.882 4.120 0.001 0.000 0.244 392 V C 2.221 178.326 176.094 0.018 0.000 1.041 392 V CA 1.522 63.833 62.300 0.019 0.000 1.025 392 V CB -0.297 31.541 31.823 0.025 0.000 0.656 392 V HN 0.280 nan 8.190 nan 0.000 0.451 393 M N -0.441 119.167 119.600 0.014 0.000 2.159 393 M HA -0.168 4.313 4.480 0.001 0.000 0.263 393 M C 2.383 178.689 176.300 0.010 0.000 1.063 393 M CA 1.731 57.038 55.300 0.012 0.000 1.110 393 M CB -0.472 32.134 32.600 0.009 0.000 1.374 393 M HN 0.199 nan 8.290 nan 0.000 0.411 394 R N 0.532 121.038 120.500 0.009 0.000 2.148 394 R HA -0.137 4.203 4.340 0.001 0.000 0.227 394 R C 1.933 178.238 176.300 0.008 0.000 1.103 394 R CA 1.108 57.212 56.100 0.007 0.000 0.983 394 R CB -0.114 30.189 30.300 0.005 0.000 0.874 394 R HN 0.281 nan 8.270 nan 0.000 0.451 395 L N 0.585 121.814 121.223 0.011 0.000 2.270 395 L HA 0.194 4.535 4.340 0.001 0.000 0.210 395 L C 1.213 178.093 176.870 0.016 0.000 1.104 395 L CA 1.290 56.138 54.840 0.013 0.000 0.804 395 L CB -0.198 41.870 42.059 0.015 0.000 0.937 395 L HN 0.163 nan 8.230 nan 0.000 0.450 396 A N -0.523 122.307 122.820 0.017 0.000 2.810 396 A HA 0.531 4.851 4.320 0.001 0.000 0.247 396 A C 0.205 177.796 177.584 0.012 0.000 1.576 396 A CA 0.564 52.611 52.037 0.017 0.000 1.294 396 A CB -1.266 17.744 19.000 0.018 0.000 0.976 396 A HN 0.486 nan 8.150 nan 0.000 0.631 397 S N 0.000 115.706 115.700 0.011 0.000 2.498 397 S HA 0.000 4.470 4.470 0.001 0.000 0.327 397 S CA 0.000 58.205 58.200 0.008 0.000 1.107 397 S CB 0.000 63.204 63.200 0.007 0.000 0.593 397 S HN 0.000 nan 8.310 nan 0.000 0.517